From 88fb89e88b6b7eefd2b86e77a5328bd44b8a00b1 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Fri, 29 Mar 2019 16:37:51 +0100 Subject: [PATCH] LC At VQZ --- G09/Large_core/Atoms/vqz/Be.g09_zmat | 2 + G09/Large_core/Atoms/vqz/Be.inp | 8 + G09/Large_core/Atoms/vqz/Be.out | 2461 ++++++++++++ G09/Large_core/Atoms/vqz/C.g09_zmat | 2 + G09/Large_core/Atoms/vqz/C.inp | 8 + G09/Large_core/Atoms/vqz/C.out | 2499 ++++++++++++ G09/Large_core/Atoms/vqz/Cl.g09_zmat | 2 + G09/Large_core/Atoms/vqz/Cl.inp | 8 + G09/Large_core/Atoms/vqz/Cl.out | 2759 +++++++++++++ G09/Large_core/Atoms/vqz/F.g09_zmat | 2 + G09/Large_core/Atoms/vqz/F.inp | 8 + G09/Large_core/Atoms/vqz/F.out | 2486 ++++++++++++ G09/Large_core/Atoms/vqz/H.g09_zmat | 2 + G09/Large_core/Atoms/vqz/H.inp | 8 + G09/Large_core/Atoms/vqz/H.out | 532 +++ G09/Large_core/Atoms/vqz/Li.g09_zmat | 2 + G09/Large_core/Atoms/vqz/Li.inp | 8 + G09/Large_core/Atoms/vqz/Li.out | 605 +++ G09/Large_core/Atoms/vqz/Mg.g09_zmat | 2 + G09/Large_core/Atoms/vqz/Mg.inp | 8 + G09/Large_core/Atoms/vqz/Mg.out | 2735 +++++++++++++ G09/Large_core/Atoms/vqz/N.g09_zmat | 2 + G09/Large_core/Atoms/vqz/N.inp | 8 + G09/Large_core/Atoms/vqz/N.out | 2421 ++++++++++++ G09/Large_core/Atoms/vqz/Na.g09_zmat | 2 + G09/Large_core/Atoms/vqz/Na.inp | 8 + G09/Large_core/Atoms/vqz/Na.out | 651 ++++ G09/Large_core/Atoms/vqz/O.g09_zmat | 2 + G09/Large_core/Atoms/vqz/O.inp | 8 + G09/Large_core/Atoms/vqz/O.out | 2453 ++++++++++++ G09/Large_core/Atoms/vqz/P.g09_zmat | 2 + G09/Large_core/Atoms/vqz/P.inp | 8 + G09/Large_core/Atoms/vqz/P.out | 2728 +++++++++++++ G09/Large_core/Atoms/vqz/S.g09_zmat | 2 + G09/Large_core/Atoms/vqz/S.inp | 8 + G09/Large_core/Atoms/vqz/S.out | 2743 +++++++++++++ G09/Large_core/Atoms/vqz/Si.g09_zmat | 2 + G09/Large_core/Atoms/vqz/Si.inp | 8 + G09/Large_core/Atoms/vqz/Si.out | 2794 +++++++++++++ .../Atoms/vqz/ccsdt_fc_vqz.template | 4 + G09/Large_core/Atoms/vqz/create_ezfio.sh | 8 + G09/Large_core/Atoms/vqz/create_input.sh | 19 + G09/Large_core/Atoms/vqz/list_atoms | 15 + G09/Large_core/Atoms/vqz/run_g09.sh | 10 + G09/Large_core/Atoms/vqz/slurm-42177.out | 24 + G09/Molecules/vdz/small_core/BeH.inp | 9 + G09/Molecules/vdz/small_core/BeH.out | 975 +++++ G09/Molecules/vdz/small_core/BeH.xyz | 5 + G09/Molecules/vdz/small_core/C2H2.inp | 14 + G09/Molecules/vdz/small_core/C2H2.out | 1661 ++++++++ G09/Molecules/vdz/small_core/C2H2.xyz | 10 + G09/Molecules/vdz/small_core/C2H4.inp | 15 + G09/Molecules/vdz/small_core/C2H4.out | 2203 +++++++++++ G09/Molecules/vdz/small_core/C2H4.xyz | 11 + G09/Molecules/vdz/small_core/C2H6.inp | 17 + G09/Molecules/vdz/small_core/C2H6.out | 2816 ++++++++++++++ G09/Molecules/vdz/small_core/C2H6.xyz | 13 + G09/Molecules/vdz/small_core/CH.inp | 9 + G09/Molecules/vdz/small_core/CH.out | 939 +++++ G09/Molecules/vdz/small_core/CH.xyz | 5 + G09/Molecules/vdz/small_core/CH2_1A1.inp | 11 + G09/Molecules/vdz/small_core/CH2_1A1.out | 1119 ++++++ G09/Molecules/vdz/small_core/CH2_1A1.xyz | 7 + G09/Molecules/vdz/small_core/CH2_3B1.inp | 11 + G09/Molecules/vdz/small_core/CH2_3B1.out | 1132 ++++++ G09/Molecules/vdz/small_core/CH2_3B1.xyz | 7 + G09/Molecules/vdz/small_core/CH3.inp | 11 + G09/Molecules/vdz/small_core/CH3.out | 1270 ++++++ G09/Molecules/vdz/small_core/CH3.xyz | 7 + G09/Molecules/vdz/small_core/CH3Cl.inp | 14 + G09/Molecules/vdz/small_core/CH3Cl.out | 2158 ++++++++++ G09/Molecules/vdz/small_core/CH3Cl.xyz | 10 + G09/Molecules/vdz/small_core/CH3SH.inp | 21 + G09/Molecules/vdz/small_core/CH3SH.out | 2480 ++++++++++++ G09/Molecules/vdz/small_core/CH3SH.xyz | 17 + G09/Molecules/vdz/small_core/CH4.inp | 12 + G09/Molecules/vdz/small_core/CH4.out | 1461 +++++++ G09/Molecules/vdz/small_core/CH4.xyz | 8 + G09/Molecules/vdz/small_core/CH4O.inp | 21 + G09/Molecules/vdz/small_core/CH4O.out | 2219 +++++++++++ G09/Molecules/vdz/small_core/CH4O.xyz | 17 + G09/Molecules/vdz/small_core/CN.inp | 9 + G09/Molecules/vdz/small_core/CN.out | 1391 +++++++ G09/Molecules/vdz/small_core/CN.xyz | 5 + G09/Molecules/vdz/small_core/CO.inp | 9 + G09/Molecules/vdz/small_core/CO.out | 1235 ++++++ G09/Molecules/vdz/small_core/CO.xyz | 5 + G09/Molecules/vdz/small_core/CO2.inp | 11 + G09/Molecules/vdz/small_core/CO2.out | 1873 +++++++++ G09/Molecules/vdz/small_core/CO2.xyz | 7 + G09/Molecules/vdz/small_core/CS.inp | 9 + G09/Molecules/vdz/small_core/CS.out | 1447 +++++++ G09/Molecules/vdz/small_core/CS.xyz | 5 + G09/Molecules/vdz/small_core/Cl2.inp | 9 + G09/Molecules/vdz/small_core/Cl2.out | 1606 ++++++++ G09/Molecules/vdz/small_core/Cl2.xyz | 5 + G09/Molecules/vdz/small_core/ClF.inp | 9 + G09/Molecules/vdz/small_core/ClF.out | 1491 +++++++ G09/Molecules/vdz/small_core/ClF.xyz | 5 + G09/Molecules/vdz/small_core/ClO.inp | 9 + G09/Molecules/vdz/small_core/ClO.out | 1564 ++++++++ G09/Molecules/vdz/small_core/ClO.xyz | 5 + G09/Molecules/vdz/small_core/F2.inp | 9 + G09/Molecules/vdz/small_core/F2.out | 1232 ++++++ G09/Molecules/vdz/small_core/F2.xyz | 5 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8 + G09/Molecules/vdz/small_core/HCO.inp | 12 + G09/Molecules/vdz/small_core/HCO.out | 1527 ++++++++ G09/Molecules/vdz/small_core/HCO.xyz | 8 + G09/Molecules/vdz/small_core/HCl.inp | 9 + G09/Molecules/vdz/small_core/HCl.out | 1059 +++++ G09/Molecules/vdz/small_core/HCl.xyz | 5 + G09/Molecules/vdz/small_core/HF.inp | 9 + G09/Molecules/vdz/small_core/HF.out | 916 +++++ G09/Molecules/vdz/small_core/HF.xyz | 5 + G09/Molecules/vdz/small_core/HOCl.inp | 12 + G09/Molecules/vdz/small_core/HOCl.out | 1687 ++++++++ G09/Molecules/vdz/small_core/HOCl.xyz | 8 + G09/Molecules/vdz/small_core/Li2.inp | 9 + G09/Molecules/vdz/small_core/Li2.out | 1259 ++++++ G09/Molecules/vdz/small_core/Li2.xyz | 5 + G09/Molecules/vdz/small_core/LiF.inp | 9 + G09/Molecules/vdz/small_core/LiF.out | 1271 ++++++ G09/Molecules/vdz/small_core/LiF.xyz | 5 + G09/Molecules/vdz/small_core/LiH.inp | 9 + G09/Molecules/vdz/small_core/LiH.out | 932 +++++ G09/Molecules/vdz/small_core/LiH.xyz | 5 + G09/Molecules/vdz/small_core/N2.inp | 9 + G09/Molecules/vdz/small_core/N2.out | 1217 ++++++ G09/Molecules/vdz/small_core/N2.xyz | 5 + G09/Molecules/vdz/small_core/N2H4.inp | 19 + G09/Molecules/vdz/small_core/N2H4.out | 2216 +++++++++++ G09/Molecules/vdz/small_core/N2H4.xyz | 15 + G09/Molecules/vdz/small_core/NH.inp | 9 + G09/Molecules/vdz/small_core/NH.out | 933 +++++ G09/Molecules/vdz/small_core/NH.xyz | 5 + G09/Molecules/vdz/small_core/NH2.inp | 11 + G09/Molecules/vdz/small_core/NH2.out | 1113 ++++++ G09/Molecules/vdz/small_core/NH2.xyz | 7 + G09/Molecules/vdz/small_core/NH3.inp | 13 + G09/Molecules/vdz/small_core/NH3.out | 1275 ++++++ G09/Molecules/vdz/small_core/NH3.xyz | 9 + G09/Molecules/vdz/small_core/NO.inp | 9 + G09/Molecules/vdz/small_core/NO.out | 1311 +++++++ G09/Molecules/vdz/small_core/NO.xyz | 5 + G09/Molecules/vdz/small_core/Na2.inp | 9 + G09/Molecules/vdz/small_core/Na2.out | 1620 ++++++++ G09/Molecules/vdz/small_core/Na2.xyz | 5 + G09/Molecules/vdz/small_core/NaCl.inp | 9 + G09/Molecules/vdz/small_core/NaCl.out | 1612 ++++++++ G09/Molecules/vdz/small_core/NaCl.xyz | 5 + G09/Molecules/vdz/small_core/O2.inp | 9 + G09/Molecules/vdz/small_core/O2.out | 1221 ++++++ G09/Molecules/vdz/small_core/O2.xyz | 5 + G09/Molecules/vdz/small_core/OH.inp | 9 + G09/Molecules/vdz/small_core/OH.out | 942 +++++ G09/Molecules/vdz/small_core/OH.xyz | 5 + G09/Molecules/vdz/small_core/P2.inp | 9 + G09/Molecules/vdz/small_core/P2.out | 1614 ++++++++ G09/Molecules/vdz/small_core/P2.xyz | 5 + G09/Molecules/vdz/small_core/PH2.inp | 12 + G09/Molecules/vdz/small_core/PH2.out | 1271 ++++++ G09/Molecules/vdz/small_core/PH2.xyz | 8 + G09/Molecules/vdz/small_core/PH3.inp | 13 + G09/Molecules/vdz/small_core/PH3.out | 1469 +++++++ G09/Molecules/vdz/small_core/PH3.xyz | 9 + G09/Molecules/vdz/small_core/S2.inp | 9 + G09/Molecules/vdz/small_core/S2.out | 1605 ++++++++ G09/Molecules/vdz/small_core/S2.xyz | 5 + G09/Molecules/vdz/small_core/SO.inp | 9 + G09/Molecules/vdz/small_core/SO.out | 1480 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mode 100644 G09/Molecules/vdz/small_core/NaCl.out create mode 100644 G09/Molecules/vdz/small_core/NaCl.xyz create mode 100644 G09/Molecules/vdz/small_core/O2.inp create mode 100644 G09/Molecules/vdz/small_core/O2.out create mode 100644 G09/Molecules/vdz/small_core/O2.xyz create mode 100644 G09/Molecules/vdz/small_core/OH.inp create mode 100644 G09/Molecules/vdz/small_core/OH.out create mode 100644 G09/Molecules/vdz/small_core/OH.xyz create mode 100644 G09/Molecules/vdz/small_core/P2.inp create mode 100644 G09/Molecules/vdz/small_core/P2.out create mode 100644 G09/Molecules/vdz/small_core/P2.xyz create mode 100644 G09/Molecules/vdz/small_core/PH2.inp create mode 100644 G09/Molecules/vdz/small_core/PH2.out create mode 100644 G09/Molecules/vdz/small_core/PH2.xyz create mode 100644 G09/Molecules/vdz/small_core/PH3.inp create mode 100644 G09/Molecules/vdz/small_core/PH3.out create mode 100644 G09/Molecules/vdz/small_core/PH3.xyz create mode 100644 G09/Molecules/vdz/small_core/S2.inp create mode 100644 G09/Molecules/vdz/small_core/S2.out create mode 100644 G09/Molecules/vdz/small_core/S2.xyz create mode 100644 G09/Molecules/vdz/small_core/SO.inp create mode 100644 G09/Molecules/vdz/small_core/SO.out create mode 100644 G09/Molecules/vdz/small_core/SO.xyz create mode 100644 G09/Molecules/vdz/small_core/SO2.inp create mode 100644 G09/Molecules/vdz/small_core/SO2.out create mode 100644 G09/Molecules/vdz/small_core/SO2.xyz create mode 100644 G09/Molecules/vdz/small_core/Si2.inp create mode 100644 G09/Molecules/vdz/small_core/Si2.out create mode 100644 G09/Molecules/vdz/small_core/Si2.xyz create mode 100644 G09/Molecules/vdz/small_core/Si2H6.inp create mode 100644 G09/Molecules/vdz/small_core/Si2H6.out create mode 100644 G09/Molecules/vdz/small_core/Si2H6.xyz create mode 100644 G09/Molecules/vdz/small_core/SiH2_1A1.inp create mode 100644 G09/Molecules/vdz/small_core/SiH2_1A1.out create mode 100644 G09/Molecules/vdz/small_core/SiH2_1A1.xyz create mode 100644 G09/Molecules/vdz/small_core/SiH2_3B1.inp create mode 100644 G09/Molecules/vdz/small_core/SiH2_3B1.out create mode 100644 G09/Molecules/vdz/small_core/SiH2_3B1.xyz create mode 100644 G09/Molecules/vdz/small_core/SiH3.inp create mode 100644 G09/Molecules/vdz/small_core/SiH3.out create mode 100644 G09/Molecules/vdz/small_core/SiH3.xyz create mode 100644 G09/Molecules/vdz/small_core/SiH4.inp create mode 100644 G09/Molecules/vdz/small_core/SiH4.out create mode 100644 G09/Molecules/vdz/small_core/SiH4.xyz create mode 100644 G09/Molecules/vdz/small_core/SiO.inp create mode 100644 G09/Molecules/vdz/small_core/SiO.out create mode 100644 G09/Molecules/vdz/small_core/SiO.xyz create mode 100644 G09/Molecules/vdz/small_core/ccsdt_sc_vdz.template create mode 100755 G09/Molecules/vdz/small_core/create_ezfio.sh create mode 100755 G09/Molecules/vdz/small_core/create_input.sh create mode 100755 G09/Molecules/vdz/small_core/run_g09.sh create mode 100644 G09/Molecules/vdz/small_core/slurm-41747.out diff --git a/G09/Large_core/Atoms/vqz/Be.g09_zmat b/G09/Large_core/Atoms/vqz/Be.g09_zmat new file mode 100644 index 0000000..2f075c2 --- /dev/null +++ b/G09/Large_core/Atoms/vqz/Be.g09_zmat @@ -0,0 +1,2 @@ +0,1 +Be diff --git a/G09/Large_core/Atoms/vqz/Be.inp b/G09/Large_core/Atoms/vqz/Be.inp new file mode 100644 index 0000000..b622fd5 --- /dev/null +++ b/G09/Large_core/Atoms/vqz/Be.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T) cc-pVQZ pop=full gfprint + +G2 + +0,1 +Be + + diff --git a/G09/Large_core/Atoms/vqz/Be.out b/G09/Large_core/Atoms/vqz/Be.out new file mode 100644 index 0000000..dce5d16 --- /dev/null +++ b/G09/Large_core/Atoms/vqz/Be.out @@ -0,0 +1,2461 @@ + 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/42177/Gau-43478.inp" -scrdir="/mnt/beegfs/tmpdir/42177/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 43479. + + 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 + 29-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVQZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=2,11=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 Fri Mar 29 11:45:45 2019, MaxMem= 0 cpu: 0.0 + (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 Fri Mar 29 11:45:45 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 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 Fri Mar 29 11:45:45 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 33 were deleted. + AO basis set (Overlap normalization): + Atom Be1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.1463000000D+05 0.1327516170D-03 + 0.2191000000D+04 0.1035835056D-02 + 0.4982000000D+03 0.5434143175D-02 + 0.1409000000D+03 0.2232446363D-01 + 0.4586000000D+02 0.7612320048D-01 + 0.1647000000D+02 0.2034707062D+00 + 0.6319000000D+01 0.4053901546D+00 + 0.2535000000D+01 0.4144369862D+00 + Atom Be1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.1409000000D+03 -0.3522177829D-03 + 0.4586000000D+02 -0.1571478792D-02 + 0.1647000000D+02 -0.1660997957D-01 + 0.6319000000D+01 -0.6834562510D-01 + 0.2535000000D+01 -0.3412886698D+00 + 0.1035000000D+01 -0.6320379960D+00 + Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.2528000000D+00 0.1000000000D+01 + Atom Be1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.1052000000D+00 0.1000000000D+01 + Atom Be1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.4261000000D-01 0.1000000000D+01 + Atom Be1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.1403000000D+02 0.3343303856D-01 + 0.3168000000D+01 0.2090156248D+00 + 0.9024000000D+00 0.8463721749D+00 + Atom Be1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.3036000000D+00 0.1000000000D+01 + Atom Be1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.1130000000D+00 0.1000000000D+01 + Atom Be1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.4286000000D-01 0.1000000000D+01 + Atom Be1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.1072000000D+01 0.1000000000D+01 + Atom Be1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.4410000000D+00 0.1000000000D+01 + Atom Be1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000 + 0.1811000000D+00 0.1000000000D+01 + Atom Be1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000 + 0.4810000000D+00 0.1000000000D+01 + Atom Be1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000 + 0.2550000000D+00 0.1000000000D+01 + Atom Be1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.000000000000 + 0.4150000000D+00 0.1000000000D+01 + There are 20 symmetry adapted cartesian basis functions of AG symmetry. + There are 6 symmetry adapted cartesian basis functions of B1G symmetry. + There are 6 symmetry adapted cartesian basis functions of B2G symmetry. + There are 6 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 10 symmetry adapted cartesian basis functions of B1U symmetry. + There are 10 symmetry adapted cartesian basis functions of B2U symmetry. + There are 10 symmetry adapted cartesian basis functions of B3U symmetry. + There are 14 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of B1G symmetry. + There are 5 symmetry adapted basis functions of B2G symmetry. + There are 5 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 8 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. + 55 basis functions, 88 primitive gaussians, 70 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 Fri Mar 29 11:45:45 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= 55 RedAO= T EigKep= 6.30D-02 NBF= 14 5 5 5 2 8 8 8 + NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 14 5 5 5 2 8 8 8 + Leave Link 302 at Fri Mar 29 11:45:46 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Mar 29 11:45:47 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 4.26D-02 ExpMax= 1.46D+04 ExpMxC= 1.41D+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= -14.5152977889659 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) + (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) + (?A) (?A) (?A) (?A) (A2U) (?A) (?A) (EG) (EG) + (T2G) (T2G) (T2G) (A1G) (EG) (EG) (T2G) (T2G) + (T2G) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (?A) + (?A) (A2U) (?A) (?A) (?A) (?A) (T2G) (T2G) (T2G) + (EG) (EG) (A1G) + The electronic state of the initial guess is 1-A1G. + Leave Link 401 at Fri Mar 29 11:45:47 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=5757962. + IVT= 34895 IEndB= 34895 NGot= 33554432 MDV= 33204941 + LenX= 33204941 LenY= 33199600 + 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= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -14.5677236830854 + DIIS: error= 3.93D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -14.5677236830854 IErMin= 1 ErrMin= 3.93D-02 + ErrMax= 3.93D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-02 BMatP= 1.82D-02 + IDIUse=3 WtCom= 6.07D-01 WtEn= 3.93D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.374 Goal= None Shift= 0.000 + GapD= 0.374 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.24D-03 MaxDP=4.02D-02 OVMax= 1.66D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -14.5702323292458 Delta-E= -0.002508646160 Rises=F Damp=T + DIIS: error= 2.11D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -14.5702323292458 IErMin= 2 ErrMin= 2.11D-02 + ErrMax= 2.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-03 BMatP= 1.82D-02 + IDIUse=3 WtCom= 7.89D-01 WtEn= 2.11D-01 + Coeff-Com: -0.111D+01 0.211D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.878D+00 0.188D+01 + Gap= 0.354 Goal= None Shift= 0.000 + RMSDP=9.13D-04 MaxDP=3.54D-02 DE=-2.51D-03 OVMax= 4.46D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -14.5729639285467 Delta-E= -0.002731599301 Rises=F Damp=F + DIIS: error= 4.64D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -14.5729639285467 IErMin= 3 ErrMin= 4.64D-04 + ErrMax= 4.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-06 BMatP= 5.06D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.64D-03 + Coeff-Com: 0.292D+00-0.570D+00 0.128D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.290D+00-0.567D+00 0.128D+01 + Gap= 0.354 Goal= None Shift= 0.000 + RMSDP=1.57D-04 MaxDP=7.11D-03 DE=-2.73D-03 OVMax= 2.01D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -14.5729679902360 Delta-E= -0.000004061689 Rises=F Damp=F + DIIS: error= 2.89D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -14.5729679902360 IErMin= 4 ErrMin= 2.89D-05 + ErrMax= 2.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-08 BMatP= 1.79D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.743D-01 0.146D+00-0.404D+00 0.133D+01 + Coeff: -0.743D-01 0.146D+00-0.404D+00 0.133D+01 + Gap= 0.354 Goal= None Shift= 0.000 + RMSDP=2.93D-05 MaxDP=1.31D-03 DE=-4.06D-06 OVMax= 3.86D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -14.5729680886497 Delta-E= -0.000000098414 Rises=F Damp=F + DIIS: error= 1.34D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -14.5729680886497 IErMin= 5 ErrMin= 1.34D-06 + ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-11 BMatP= 1.65D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.596D-02-0.117D-01 0.323D-01-0.119D+00 0.109D+01 + Coeff: 0.596D-02-0.117D-01 0.323D-01-0.119D+00 0.109D+01 + Gap= 0.354 Goal= None Shift= 0.000 + RMSDP=3.96D-07 MaxDP=1.44D-05 DE=-9.84D-08 OVMax= 8.61D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -14.5729680887089 Delta-E= -0.000000000059 Rises=F Damp=F + DIIS: error= 1.52D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -14.5729680887089 IErMin= 6 ErrMin= 1.52D-07 + ErrMax= 1.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-13 BMatP= 1.27D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.508D-03 0.100D-02-0.272D-02 0.109D-01-0.192D+00 0.118D+01 + Coeff: -0.508D-03 0.100D-02-0.272D-02 0.109D-01-0.192D+00 0.118D+01 + Gap= 0.354 Goal= None Shift= 0.000 + RMSDP=2.48D-08 MaxDP=5.74D-07 DE=-5.93D-11 OVMax= 7.33D-07 + + Cycle 7 Pass 1 IDiag 1: + E= -14.5729680887094 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 2.12D-09 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -14.5729680887094 IErMin= 7 ErrMin= 2.12D-09 + ErrMax= 2.12D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-17 BMatP= 1.59D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.247D-05 0.486D-05-0.195D-04 0.252D-04 0.365D-02-0.298D-01 + Coeff-Com: 0.103D+01 + Coeff: -0.247D-05 0.486D-05-0.195D-04 0.252D-04 0.365D-02-0.298D-01 + Coeff: 0.103D+01 + Gap= 0.354 Goal= None Shift= 0.000 + RMSDP=4.89D-10 MaxDP=2.23D-08 DE=-5.12D-13 OVMax= 6.40D-09 + + SCF Done: E(ROHF) = -14.5729680887 A.U. after 7 cycles + NFock= 7 Conv=0.49D-09 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.457294686940D+01 PE=-3.363509746278D+01 EE= 4.489182504668D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Mar 29 11:45:49 2019, MaxMem= 33554432 cpu: 1.2 + (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= 4.26D-02 ExpMax= 1.46D+04 ExpMxC= 1.41D+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 5.55D-04 + Largest core mixing into a valence orbital is 2.10D-04 + Largest valence mixing into a core orbital is 5.55D-04 + Largest core mixing into a valence orbital is 2.10D-04 + Range of M.O.s used for correlation: 2 55 + NBasis= 55 NAE= 2 NBE= 2 NFC= 1 NFV= 0 + NROrb= 54 NOA= 1 NOB= 1 NVA= 53 NVB= 53 + Singles contribution to E2= -0.8946889405D-21 + Leave Link 801 at Fri Mar 29 11:45:50 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= 1 LenV= 33219489 + LASXX= 9814 LTotXX= 9814 LenRXX= 9814 + LTotAB= 10709 MaxLAS= 134190 LenRXY= 134190 + NonZer= 147798 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 864900 + 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= 33219489 + LASXX= 9814 LTotXX= 9814 LenRXX= 9814 + LTotAB= 10269 MaxLAS= 134190 LenRXY= 134190 + NonZer= 147798 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 864900 + 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 = 0.2879176119D-01 E2= -0.2941590486D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1014293725D+01 + E2 = -0.2941590486D-01 EUMP2 = -0.14602383993573D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.14572968089D+02 E(PMP2)= -0.14602383994D+02 + Leave Link 804 at Fri Mar 29 11:45:53 2019, MaxMem= 33554432 cpu: 2.5 + (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=5706150. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1540 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)= 0.89048356D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.7920882D-03 conv= 1.00D-05. + RLE energy= -0.0285926715 + E3= -0.80578999D-02 EROMP3= -0.14610441893D+02 + E4(SDQ)= -0.42052942D-02 ROMP4(SDQ)= -0.14614647188D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.28568969E-01 E(Corr)= -14.601537058 + NORM(A)= 0.10133982D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.4373488D-02 conv= 1.00D-05. + RLE energy= -0.0289028594 + DE(Corr)= -0.36361924E-01 E(CORR)= -14.609330013 Delta=-7.79D-03 + NORM(A)= 0.10137989D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.3107685D-02 conv= 1.00D-05. + RLE energy= 0.3974089124 + DE(Corr)= -0.36537846E-01 E(CORR)= -14.609505935 Delta=-1.76D-04 + NORM(A)= 0.39168292D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.5712706D-01 conv= 1.00D-05. + RLE energy= -0.0285970532 + DE(Corr)= 0.44438097 E(CORR)= -14.128587116 Delta= 4.81D-01 + NORM(A)= 0.10133546D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.4295493D-02 conv= 1.00D-05. + RLE energy= -0.0126270276 + DE(Corr)= -0.36250582E-01 E(CORR)= -14.609218671 Delta=-4.81D-01 + NORM(A)= 0.10074488D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.3914889D-01 conv= 1.00D-05. + RLE energy= -0.0683426593 + DE(Corr)= -0.27229972E-01 E(CORR)= -14.600198061 Delta= 9.02D-03 + NORM(A)= 0.11385524D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.1507155D-01 conv= 1.00D-05. + RLE energy= -0.0414796139 + DE(Corr)= -0.56895806E-01 E(CORR)= -14.629863894 Delta=-2.97D-02 + NORM(A)= 0.10371664D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.3101307D-02 conv= 1.00D-05. + RLE energy= -0.0462270254 + DE(Corr)= -0.43560319E-01 E(CORR)= -14.616528407 Delta= 1.33D-02 + NORM(A)= 0.10502640D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.1038763D-03 conv= 1.00D-05. + RLE energy= -0.0464646623 + DE(Corr)= -0.46096286E-01 E(CORR)= -14.619064375 Delta=-2.54D-03 + NORM(A)= 0.10510873D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.4665955D-03 conv= 1.00D-05. + RLE energy= -0.0459466248 + DE(Corr)= -0.46235552E-01 E(CORR)= -14.619203641 Delta=-1.39D-04 + NORM(A)= 0.10495191D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.8570770D-04 conv= 1.00D-05. + RLE energy= -0.0459806167 + DE(Corr)= -0.45963653E-01 E(CORR)= -14.618931742 Delta= 2.72D-04 + NORM(A)= 0.10496215D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.1129762D-05 conv= 1.00D-05. + RLE energy= -0.0459825957 + DE(Corr)= -0.45981554E-01 E(CORR)= -14.618949643 Delta=-1.79D-05 + NORM(A)= 0.10496275D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 9.9949440D-07 conv= 1.00D-05. + RLE energy= -0.0459825972 + DE(Corr)= -0.45982601E-01 E(CORR)= -14.618950690 Delta=-1.05D-06 + NORM(A)= 0.10496276D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.5663694D-08 conv= 1.00D-05. + RLE energy= -0.0459825912 + DE(Corr)= -0.45982592E-01 E(CORR)= -14.618950681 Delta= 8.99D-09 + NORM(A)= 0.10496276D+01 + CI/CC converged in 14 iterations to DelEn= 8.99D-09 Conv= 1.00D-07 ErrA1= 6.57D-08 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 2 2 3 3 -0.115246D+00 + ABAB 2 2 5 5 -0.115246D+00 + ABAB 2 2 4 4 -0.115246D+00 + Largest amplitude= 1.15D-01 + Time for triples= 0.01 seconds. + T4(CCSD)= 0.00000000D+00 + T5(CCSD)= 0.00000000D+00 + CCSD(T)= -0.14618950681D+02 + Discarding MO integrals. + Leave Link 913 at Fri Mar 29 11:45:58 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) (EG) + (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) + (?A) (?A) (?A) (A2U) (?A) (?A) (?A) (EG) (EG) + (T2G) (T2G) (T2G) (?B) (?B) (?B) (?B) (T2G) (?B) + (?B) (T2G) (T2G) (T1U) (T1U) (T1U) (?A) (A2U) + (?A) (?A) (?A) (?A) (?A) (EG) (T2G) (EG) (T2G) + (T2G) (A1G) + The electronic state is 1-A1G. + Alpha occ. eigenvalues -- -4.73263 -0.30926 + Alpha virt. eigenvalues -- 0.04498 0.04498 0.04498 0.13319 0.20166 + Alpha virt. eigenvalues -- 0.20166 0.20166 0.48047 0.48047 0.48047 + Alpha virt. eigenvalues -- 0.48047 0.48047 0.69501 0.69501 0.69501 + Alpha virt. eigenvalues -- 0.73199 0.94815 0.94815 0.94815 0.94815 + Alpha virt. eigenvalues -- 0.94815 0.94815 0.94815 1.54540 1.54540 + Alpha virt. eigenvalues -- 1.54540 1.54540 1.54540 2.13141 2.13141 + Alpha virt. eigenvalues -- 2.13141 2.13141 2.13141 2.13141 2.13141 + Alpha virt. eigenvalues -- 2.13141 2.13141 2.43797 2.43797 2.43797 + Alpha virt. eigenvalues -- 2.53640 2.53640 2.53640 2.53640 2.53640 + Alpha virt. eigenvalues -- 2.53640 2.53640 4.24783 4.24783 4.24783 + Alpha virt. eigenvalues -- 4.24783 4.24783 7.10682 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V + Eigenvalues -- -4.73263 -0.30926 0.04498 0.04498 0.04498 + 1 1 Be 1S 0.68732 -0.12496 0.00000 0.00000 0.00000 + 2 2S -0.35185 0.19176 0.00000 0.00000 0.00000 + 3 3S 0.01292 0.25322 0.00000 0.00000 0.00000 + 4 4S -0.00465 0.58184 0.00000 0.00000 0.00000 + 5 5S 0.00123 0.29195 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.05408 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.05408 + 8 6PZ 0.00000 0.00000 0.00000 0.05408 0.00000 + 9 7PX 0.00000 0.00000 0.19135 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.19135 + 11 7PZ 0.00000 0.00000 0.00000 0.19135 0.00000 + 12 8PX 0.00000 0.00000 0.04365 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.04365 + 14 8PZ 0.00000 0.00000 0.00000 0.04365 0.00000 + 15 9PX 0.00000 0.00000 0.86522 0.00000 0.00000 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43 14F+2 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 + 47 15G 0 0.00000 0.00000 0.00000 0.00000 + 48 15G+1 0.00000 0.00000 0.00000 0.00000 + 49 15G-1 0.00000 0.00000 0.00000 0.00000 + 50 15G+2 0.00000 0.00000 0.00000 0.00000 + 51 15G-2 0.00000 0.00000 0.00000 0.00000 + 52 15G+3 0.00000 0.00000 0.00000 0.00000 + 53 15G-3 0.00000 0.00000 0.00000 0.00000 + 54 15G+4 0.00000 0.00000 0.00000 0.00000 + 55 15G-4 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): = 17.3135 + 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= -7.7624 YY= -7.7624 ZZ= -7.7624 + 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= -20.3311 YYYY= -20.3311 ZZZZ= -20.3311 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -6.7770 XXZZ= -6.7770 YYZZ= -6.7770 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-3.363509746969D+01 KE= 1.457294686940D+01 + Symmetry AG KE= 1.457294686940D+01 + Symmetry B1G KE= 1.351310943375D-61 + Symmetry B2G KE= 1.547089309799D-61 + Symmetry B3G KE= 1.158349797158D-61 + 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 -4.732633 6.785344 + 2 (A1G)--O -0.309260 0.501130 + 3 (T1U)--V 0.044977 0.170963 + 4 (T1U)--V 0.044977 0.170963 + 5 (T1U)--V 0.044977 0.170963 + 6 (A1G)--V 0.133194 0.284117 + 7 (T1U)--V 0.201664 0.422276 + 8 (T1U)--V 0.201664 0.422276 + 9 (T1U)--V 0.201664 0.422276 + 10 (EG)--V 0.480468 0.576216 + 11 (EG)--V 0.480468 0.576216 + 12 (T2G)--V 0.480468 0.576216 + 13 (T2G)--V 0.480468 0.576216 + 14 (T2G)--V 0.480468 0.576216 + 15 (T1U)--V 0.695008 1.164013 + 16 (T1U)--V 0.695008 1.164013 + 17 (T1U)--V 0.695008 1.164013 + 18 (A1G)--V 0.731989 1.582463 + 19 V 0.948151 1.019604 + 20 V 0.948151 1.019604 + 21 V 0.948151 1.019604 + 22 (A2U)--V 0.948151 1.019604 + 23 V 0.948151 1.019604 + 24 V 0.948151 1.019604 + 25 V 0.948151 1.019604 + 26 (EG)--V 1.545400 1.876946 + 27 (EG)--V 1.545400 1.876946 + 28 (T2G)--V 1.545400 1.876946 + 29 (T2G)--V 1.545400 1.876946 + 30 (T2G)--V 1.545400 1.876946 + 31 V 2.131409 2.282500 + 32 V 2.131409 2.282500 + 33 V 2.131409 2.282500 + 34 V 2.131409 2.282500 + 35 (T2G)--V 2.131409 2.282500 + 36 V 2.131409 2.282500 + 37 V 2.131409 2.282500 + 38 (T2G)--V 2.131409 2.282500 + 39 (T2G)--V 2.131409 2.282500 + 40 (T1U)--V 2.437973 4.237383 + 41 (T1U)--V 2.437973 4.237383 + 42 (T1U)--V 2.437973 4.237383 + 43 V 2.536397 2.848542 + 44 (A2U)--V 2.536397 2.848542 + 45 V 2.536397 2.848542 + 46 V 2.536397 2.848542 + 47 V 2.536397 2.848542 + 48 V 2.536397 2.848542 + 49 V 2.536397 2.848542 + 50 (EG)--V 4.247832 5.210934 + 51 (T2G)--V 4.247832 5.210934 + 52 (EG)--V 4.247832 5.210934 + 53 (T2G)--V 4.247832 5.210934 + 54 (T2G)--V 4.247832 5.210934 + 55 (A1G)--V 7.106824 17.824500 + Total kinetic energy from orbitals= 1.457294686940D+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 Fri Mar 29 11:45:59 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC\CC-pVQZ\Be1\LOOS\29-Mar-2019\0\\ + #p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,1\Be\\Version=ES64L-G09Re + vD.01\State=1-A1G\HF=-14.5729681\MP2=-14.602384\MP3=-14.6104419\PUHF=- + 14.5729681\PMP2-0=-14.602384\MP4SDQ=-14.6146472\CCSD=-14.6189507\CCSD( + T)=-14.6189507\RMSD=4.887e-10\PG=OH [O(Be1)]\\@ + + + Ideas are like rabbits. You get a couple and learn + how to handle them, and pretty soon you have a dozen. + -- John Steinbeck + Job cpu time: 0 days 0 hours 0 minutes 8.4 seconds. + File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Mar 29 11:45:59 2019. diff --git a/G09/Large_core/Atoms/vqz/C.g09_zmat b/G09/Large_core/Atoms/vqz/C.g09_zmat new file mode 100644 index 0000000..0094d54 --- /dev/null +++ b/G09/Large_core/Atoms/vqz/C.g09_zmat @@ -0,0 +1,2 @@ +0,3 +C diff --git a/G09/Large_core/Atoms/vqz/C.inp b/G09/Large_core/Atoms/vqz/C.inp new file mode 100644 index 0000000..278a593 --- /dev/null +++ b/G09/Large_core/Atoms/vqz/C.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T) cc-pVQZ pop=full gfprint + +G2 + +0,3 +C + + diff --git a/G09/Large_core/Atoms/vqz/C.out b/G09/Large_core/Atoms/vqz/C.out new file mode 100644 index 0000000..8d93c6a --- /dev/null +++ b/G09/Large_core/Atoms/vqz/C.out @@ -0,0 +1,2499 @@ + 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/42177/Gau-43481.inp" -scrdir="/mnt/beegfs/tmpdir/42177/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 43482. + + 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 + 29-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVQZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=2,11=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 Fri Mar 29 11:45:59 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 Fri Mar 29 11:45:59 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 + --------------------------------------------------------------------- + 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 Fri Mar 29 11:45:59 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 33 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.3398000000D+05 0.1468124114D-03 + 0.5089000000D+04 0.1116460016D-02 + 0.1157000000D+04 0.5890887108D-02 + 0.3266000000D+03 0.2421725547D-01 + 0.1061000000D+03 0.8317163879D-01 + 0.3811000000D+02 0.2205684777D+00 + 0.1475000000D+02 0.4287314969D+00 + 0.6035000000D+01 0.3643614225D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.5089000000D+04 -0.1002265364D-04 + 0.3266000000D+03 -0.4365894368D-03 + 0.1061000000D+03 -0.1932312730D-02 + 0.3811000000D+02 -0.2148394772D-01 + 0.1475000000D+02 -0.9030916566D-01 + 0.6035000000D+01 -0.4187915117D+00 + 0.2530000000D+01 -0.5318019058D+00 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.7355000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.2905000000D+00 0.1000000000D+01 + Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.1111000000D+00 0.1000000000D+01 + Atom C1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.3451000000D+02 0.3168785521D-01 + 0.7915000000D+01 0.2128943073D+00 + 0.2368000000D+01 0.8395867520D+00 + Atom C1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.8132000000D+00 0.1000000000D+01 + Atom C1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.2890000000D+00 0.1000000000D+01 + Atom C1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.1007000000D+00 0.1000000000D+01 + Atom C1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.1848000000D+01 0.1000000000D+01 + Atom C1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.6490000000D+00 0.1000000000D+01 + Atom C1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000 + 0.2280000000D+00 0.1000000000D+01 + Atom C1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000 + 0.1419000000D+01 0.1000000000D+01 + Atom C1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000 + 0.4850000000D+00 0.1000000000D+01 + Atom C1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.000000000000 + 0.1011000000D+01 0.1000000000D+01 + There are 20 symmetry adapted cartesian basis functions of AG symmetry. + There are 6 symmetry adapted cartesian basis functions of B1G symmetry. + There are 6 symmetry adapted cartesian basis functions of B2G symmetry. + There are 6 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 10 symmetry adapted cartesian basis functions of B1U symmetry. + There are 10 symmetry adapted cartesian basis functions of B2U symmetry. + There are 10 symmetry adapted cartesian basis functions of B3U symmetry. + There are 14 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of B1G symmetry. + There are 5 symmetry adapted basis functions of B2G symmetry. + There are 5 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 8 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. + 55 basis functions, 89 primitive gaussians, 70 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 Fri Mar 29 11:45:59 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. + NBasis= 55 RedAO= T EigKep= 7.11D-02 NBF= 14 5 5 5 2 8 8 8 + NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 14 5 5 5 2 8 8 8 + Leave Link 302 at Fri Mar 29 11:46:00 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Mar 29 11:46:00 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.01D-01 ExpMax= 3.40D+04 ExpMxC= 3.27D+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= -37.5365422630026 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) + Virtual (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) + (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) + (T1U) (A2U) (T2U) (T2U) (T2U) (EG) (EG) (T2G) + (T2G) (T2G) (A1G) (EG) (EG) (?A) (?A) (?A) (?A) + (?A) (?A) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) + (T2G) (T1U) (T1U) (T1U) (A2U) (T2U) (T2U) (T2U) + (A1G) + Leave Link 401 at Fri Mar 29 11:46:00 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=5758472. + IVT= 34895 IEndB= 34895 NGot= 33554432 MDV= 33204941 + LenX= 33204941 LenY= 33199600 + 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= 1540 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= -37.6776254829626 + DIIS: error= 5.99D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -37.6776254829626 IErMin= 1 ErrMin= 5.99D-02 + ErrMax= 5.99D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-02 BMatP= 5.24D-02 + IDIUse=3 WtCom= 4.01D-01 WtEn= 5.99D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.144 Goal= None Shift= 0.000 + GapD= 0.144 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.16D-03 MaxDP=5.61D-02 OVMax= 7.92D-02 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6821231007372 Delta-E= -0.004497617775 Rises=F Damp=T + DIIS: error= 3.13D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -37.6821231007372 IErMin= 2 ErrMin= 3.13D-02 + ErrMax= 3.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-02 BMatP= 5.24D-02 + IDIUse=3 WtCom= 6.87D-01 WtEn= 3.13D-01 + Coeff-Com: -0.851D+00 0.185D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.584D+00 0.158D+01 + Gap= 0.119 Goal= None Shift= 0.000 + RMSDP=9.69D-04 MaxDP=2.80D-02 DE=-4.50D-03 OVMax= 6.87D-02 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6855082611197 Delta-E= -0.003385160383 Rises=F Damp=F + DIIS: error= 9.50D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -37.6855082611197 IErMin= 3 ErrMin= 9.50D-03 + ErrMax= 9.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-03 BMatP= 1.33D-02 + IDIUse=3 WtCom= 9.05D-01 WtEn= 9.50D-02 + Coeff-Com: -0.448D+00 0.837D+00 0.610D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.405D+00 0.758D+00 0.647D+00 + Gap= 0.122 Goal= None Shift= 0.000 + RMSDP=9.17D-04 MaxDP=2.66D-02 DE=-3.39D-03 OVMax= 3.32D-02 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6880013251916 Delta-E= -0.002493064072 Rises=F Damp=F + DIIS: error= 3.49D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -37.6880013251916 IErMin= 4 ErrMin= 3.49D-03 + ErrMax= 3.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-04 BMatP= 1.69D-03 + IDIUse=3 WtCom= 9.65D-01 WtEn= 3.49D-02 + Coeff-Com: -0.356D+00 0.668D+00 0.404D+00 0.284D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.344D+00 0.645D+00 0.390D+00 0.309D+00 + Gap= 0.123 Goal= None Shift= 0.000 + RMSDP=4.59D-05 MaxDP=1.29D-03 DE=-2.49D-03 OVMax= 1.39D-03 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6880496109507 Delta-E= -0.000048285759 Rises=F Damp=F + DIIS: error= 3.04D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -37.6880496109507 IErMin= 5 ErrMin= 3.04D-03 + ErrMax= 3.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-04 BMatP= 1.61D-04 + IDIUse=3 WtCom= 9.70D-01 WtEn= 3.04D-02 + Coeff-Com: -0.144D+00 0.273D+00 0.680D-02-0.272D+01 0.358D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.139D+00 0.265D+00 0.659D-02-0.263D+01 0.350D+01 + Gap= 0.124 Goal= None Shift= 0.000 + RMSDP=2.52D-04 MaxDP=7.31D-03 DE=-4.83D-05 OVMax= 9.15D-03 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6882580882016 Delta-E= -0.000208477251 Rises=F Damp=F + DIIS: error= 1.21D-03 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -37.6882580882016 IErMin= 6 ErrMin= 1.21D-03 + ErrMax= 1.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-05 BMatP= 1.34D-04 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 + Coeff-Com: -0.627D-02 0.125D-01 0.143D-01-0.676D-01-0.610D+00 0.166D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.619D-02 0.123D-01 0.141D-01-0.667D-01-0.603D+00 0.165D+01 + Gap= 0.125 Goal= None Shift= 0.000 + RMSDP=1.63D-04 MaxDP=4.75D-03 DE=-2.08D-04 OVMax= 5.91D-03 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6882981489897 Delta-E= -0.000040060788 Rises=F Damp=F + DIIS: error= 4.89D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -37.6882981489897 IErMin= 7 ErrMin= 4.89D-05 + ErrMax= 4.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-08 BMatP= 2.15D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.876D-03-0.175D-02 0.718D-03 0.204D-01 0.150D-01-0.153D+00 + Coeff-Com: 0.112D+01 + Coeff: 0.876D-03-0.175D-02 0.718D-03 0.204D-01 0.150D-01-0.153D+00 + Coeff: 0.112D+01 + Gap= 0.125 Goal= None Shift= 0.000 + RMSDP=7.80D-06 MaxDP=2.21D-04 DE=-4.01D-05 OVMax= 2.85D-04 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6882982117086 Delta-E= -0.000000062719 Rises=F Damp=F + DIIS: error= 7.54D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -37.6882982117086 IErMin= 8 ErrMin= 7.54D-06 + ErrMax= 7.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-10 BMatP= 3.43D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.207D-03 0.394D-03-0.592D-05-0.492D-02 0.786D-02 0.334D-02 + Coeff-Com: -0.196D-01 0.101D+01 + Coeff: -0.207D-03 0.394D-03-0.592D-05-0.492D-02 0.786D-02 0.334D-02 + Coeff: -0.196D-01 0.101D+01 + Gap= 0.125 Goal= None Shift= 0.000 + RMSDP=1.33D-06 MaxDP=3.87D-05 DE=-6.27D-08 OVMax= 4.86D-05 + + Cycle 9 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6882982132322 Delta-E= -0.000000001524 Rises=F Damp=F + DIIS: error= 1.86D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -37.6882982132322 IErMin= 9 ErrMin= 1.86D-06 + ErrMax= 1.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-11 BMatP= 8.72D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.623D-06-0.582D-06-0.203D-04 0.215D-03-0.474D-03-0.225D-02 + Coeff-Com: -0.217D-02-0.196D+00 0.120D+01 + Coeff: 0.623D-06-0.582D-06-0.203D-04 0.215D-03-0.474D-03-0.225D-02 + Coeff: -0.217D-02-0.196D+00 0.120D+01 + Gap= 0.125 Goal= None Shift= 0.000 + RMSDP=2.66D-07 MaxDP=7.80D-06 DE=-1.52D-09 OVMax= 9.60D-06 + + Cycle 10 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6882982133279 Delta-E= -0.000000000096 Rises=F Damp=F + DIIS: error= 1.75D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -37.6882982133279 IErMin=10 ErrMin= 1.75D-08 + ErrMax= 1.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-15 BMatP= 5.12D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.445D-06 0.971D-06-0.204D-05-0.117D-04-0.449D-04 0.250D-03 + Coeff-Com: -0.226D-02 0.388D-02 0.291D-01 0.969D+00 + Coeff: -0.445D-06 0.971D-06-0.204D-05-0.117D-04-0.449D-04 0.250D-03 + Coeff: -0.226D-02 0.388D-02 0.291D-01 0.969D+00 + Gap= 0.125 Goal= None Shift= 0.000 + RMSDP=3.29D-09 MaxDP=1.02D-07 DE=-9.56D-11 OVMax= 1.09D-07 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -37.6882982133 A.U. after 10 cycles + NFock= 10 Conv=0.33D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 3.768825252205D+01 PE=-8.813651313079D+01 EE= 1.275996239542D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Fri Mar 29 11:46:01 2019, MaxMem= 33554432 cpu: 1.1 + (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= 1.01D-01 ExpMax= 3.40D+04 ExpMxC= 3.27D+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 1.88D-04 + Largest core mixing into a valence orbital is 4.32D-05 + Largest valence mixing into a core orbital is 2.69D-04 + Largest core mixing into a valence orbital is 1.24D-04 + Range of M.O.s used for correlation: 2 55 + NBasis= 55 NAE= 4 NBE= 2 NFC= 1 NFV= 0 + NROrb= 54 NOA= 3 NOB= 1 NVA= 51 NVB= 53 + Singles contribution to E2= -0.3245511131D-02 + Leave Link 801 at Fri Mar 29 11:46:02 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= 3 LenV= 33219256 + LASXX= 28395 LTotXX= 28395 LenRXX= 28395 + LTotAB= 30607 MaxLAS= 402570 LenRXY= 402570 + NonZer= 443394 LenScr= 1310720 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1741685 + 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= 33219256 + LASXX= 9814 LTotXX= 9814 LenRXX= 134190 + LTotAB= 9514 MaxLAS= 134190 LenRXY= 9514 + NonZer= 147798 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 864600 + 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 = 0.4441681328D-02 E2= -0.1372146477D-01 + alpha-beta T2 = 0.2217566732D-01 E2= -0.6009787087D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1014237958D+01 + E2 = -0.7706484677D-01 EUMP2 = -0.37765363060100D+02 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.37688298213D+02 E(PMP2)= -0.37765363060D+02 + Leave Link 804 at Fri Mar 29 11:46:05 2019, MaxMem= 33554432 cpu: 2.5 + (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=5706150. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1540 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)= 0.15998655D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.1454286D-02 conv= 1.00D-05. + RLE energy= -0.0752884037 + E3= -0.14215771D-01 EROMP3= -0.37779578831D+02 + E4(SDQ)= -0.30556302D-02 ROMP4(SDQ)= -0.37782634461D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.75244057E-01 E(Corr)= -37.763542271 + NORM(A)= 0.10134099D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 9.6938894D-02 conv= 1.00D-05. + RLE energy= -0.0766006633 + DE(Corr)= -0.89067092E-01 E(CORR)= -37.777365305 Delta=-1.38D-02 + NORM(A)= 0.10140402D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 9.0951752D-02 conv= 1.00D-05. + RLE energy= -0.0896220438 + DE(Corr)= -0.89446390E-01 E(CORR)= -37.777744603 Delta=-3.79D-04 + NORM(A)= 0.10220954D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 2.9840225D-02 conv= 1.00D-05. + RLE energy= -0.0971526833 + DE(Corr)= -0.93590361E-01 E(CORR)= -37.781888574 Delta=-4.14D-03 + NORM(A)= 0.10285195D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 7.5443225D-03 conv= 1.00D-05. + RLE energy= -0.0986143714 + DE(Corr)= -0.96149062E-01 E(CORR)= -37.784447275 Delta=-2.56D-03 + NORM(A)= 0.10298596D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 1.4147298D-02 conv= 1.00D-05. + RLE energy= -0.0956549880 + DE(Corr)= -0.96618124E-01 E(CORR)= -37.784916337 Delta=-4.69D-04 + NORM(A)= 0.10272516D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 2.5104753D-04 conv= 1.00D-05. + RLE energy= -0.0957202520 + DE(Corr)= -0.95686217E-01 E(CORR)= -37.783984431 Delta= 9.32D-04 + NORM(A)= 0.10273175D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 8.6841017D-05 conv= 1.00D-05. + RLE energy= -0.0957031287 + DE(Corr)= -0.95709732E-01 E(CORR)= -37.784007945 Delta=-2.35D-05 + NORM(A)= 0.10273012D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 7.9466036D-06 conv= 1.00D-05. + RLE energy= -0.0957040538 + DE(Corr)= -0.95703772E-01 E(CORR)= -37.784001985 Delta= 5.96D-06 + NORM(A)= 0.10273020D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 1.8229338D-06 conv= 1.00D-05. + RLE energy= -0.0957040158 + DE(Corr)= -0.95704030E-01 E(CORR)= -37.784002244 Delta=-2.59D-07 + NORM(A)= 0.10273020D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 4.5079228D-07 conv= 1.00D-05. + RLE energy= -0.0957040398 + DE(Corr)= -0.95704027E-01 E(CORR)= -37.784002241 Delta= 2.99D-09 + NORM(A)= 0.10273020D+01 + CI/CC converged in 11 iterations to DelEn= 2.99D-09 Conv= 1.00D-07 ErrA1= 4.51D-07 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 2 2 5 3 -0.103542D+00 + Largest amplitude= 1.04D-01 + Time for triples= 7.46 seconds. + T4(CCSD)= -0.24288527D-02 + T5(CCSD)= -0.16611508D-04 + CCSD(T)= -0.37786447705D+02 + Discarding MO integrals. + Leave Link 913 at Fri Mar 29 11:46:29 2019, MaxMem= 33554432 cpu: 10.8 + (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) + Virtual (?A) (T2G) (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) + (T2G) (?A) (?A) (?A) (?A) (?A) (?A) (A2U) (?A) + (?A) (?A) (?B) (?B) (?C) (?C) (?C) (?B) (?B) (?C) + (?C) (?C) (?B) (?C) (?C) (?C) (?B) (?D) (?D) (?D) + (?D) (?D) (?D) (?D) (A2U) (?D) (?D) (EG) (T2G) + (T2G) (EG) (T2G) (A1G) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -11.34711 -0.82046 -0.43321 -0.43321 + Alpha virt. eigenvalues -- 0.02347 0.31393 0.32067 0.32067 0.37356 + Alpha virt. eigenvalues -- 0.60603 0.60603 0.61467 0.61467 0.61791 + Alpha virt. eigenvalues -- 1.48574 1.48574 1.52127 1.88309 1.88506 + Alpha virt. eigenvalues -- 1.88506 1.89113 1.89113 1.90150 1.90150 + Alpha virt. eigenvalues -- 1.91739 2.05797 2.05797 2.06629 2.06629 + Alpha virt. eigenvalues -- 2.06973 5.07412 5.07673 5.07673 5.08459 + Alpha virt. eigenvalues -- 5.08459 5.09771 5.09771 5.11616 5.11616 + Alpha virt. eigenvalues -- 5.72090 5.72090 5.72265 6.20743 6.21096 + Alpha virt. eigenvalues -- 6.21096 6.22165 6.22165 6.23977 6.23977 + Alpha virt. eigenvalues -- 6.25623 6.25956 6.25956 6.26981 6.26981 + Alpha virt. eigenvalues -- 20.16556 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O O O V + Eigenvalues -- -11.34711 -0.82046 -0.43321 -0.43321 0.02347 + 1 1 C 1S 0.62700 -0.13278 0.00000 0.00000 0.00000 + 2 2S -0.40831 0.22163 0.00000 0.00000 0.00000 + 3 3S 0.01569 0.27384 0.00000 0.00000 0.00000 + 4 4S -0.00353 0.58655 0.00000 0.00000 0.00000 + 5 5S 0.00076 0.28535 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.11030 + 7 6PY 0.00000 0.00000 0.00000 0.16971 0.00000 + 8 6PZ 0.00000 0.00000 0.16971 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.24625 + 10 7PY 0.00000 0.00000 0.00000 0.34212 0.00000 + 11 7PZ 0.00000 0.00000 0.34212 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.25264 + 13 8PY 0.00000 0.00000 0.00000 0.46386 0.00000 + 14 8PZ 0.00000 0.00000 0.46386 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.62358 + 16 9PY 0.00000 0.00000 0.00000 0.25007 0.00000 + 17 9PZ 0.00000 0.00000 0.25007 0.00000 0.00000 + 18 10D 0 -0.00006 0.00060 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 0.00010 -0.00105 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00027 -0.00033 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 -0.00046 0.00058 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 -0.00001 0.00258 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00002 -0.00447 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 -0.00001 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.00031 + 35 13F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 36 13F+2 0.00000 0.00000 0.00002 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00040 + 39 13F-3 0.00000 0.00000 0.00000 0.00002 0.00000 + 40 14F 0 0.00000 0.00000 -0.00002 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.00292 + 42 14F-1 0.00000 0.00000 0.00000 -0.00001 0.00000 + 43 14F+2 0.00000 0.00000 0.00002 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00377 + 46 14F-3 0.00000 0.00000 0.00000 0.00003 0.00000 + 47 15G 0 0.00000 -0.00001 0.00000 0.00000 0.00000 + 48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 15G-1 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 + 51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 15G-2 0.00000 + 52 15G+3 0.00000 0.00000 + 53 15G-3 0.00000 0.00000 0.00000 + 54 15G+4 0.00000 0.00000 0.00000 0.00000 + 55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.24411 0.62206 0.62206 0.00000 + 2 2S 0.71299 0.35650 0.35650 0.00000 + 3 3S 0.42460 0.21230 0.21230 0.00000 + 4 4S 1.11732 0.55866 0.55866 0.00000 + 5 5S 0.50093 0.25046 0.25046 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.09210 0.09210 0.00000 0.09210 + 8 6PZ 0.09210 0.09210 0.00000 0.09210 + 9 7PX 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.29671 0.29671 0.00000 0.29671 + 11 7PZ 0.29671 0.29671 0.00000 0.29671 + 12 8PX 0.00000 0.00000 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13F+2 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 + 47 15G 0 0.00000 0.00000 0.00000 0.00000 + 48 15G+1 0.00000 0.00000 0.00000 0.00000 + 49 15G-1 0.00000 0.00000 0.00000 0.00000 + 50 15G+2 0.00000 0.00000 0.00000 0.00000 + 51 15G-2 0.00000 0.00000 0.00000 0.00000 + 52 15G+3 0.00000 0.00000 0.00000 0.00000 + 53 15G-3 0.00000 0.00000 0.00000 0.00000 + 54 15G+4 0.00000 0.00000 0.00000 0.00000 + 55 15G-4 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): = 13.7698 + 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= -4.8006 YY= -6.8601 ZZ= -6.8601 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.3730 YY= -0.6865 ZZ= -0.6865 + 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= -4.6947 YYYY= -8.8538 ZZZZ= -8.8538 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.2581 XXZZ= -2.2581 YYZZ= -2.9513 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-8.813651291997D+01 KE= 3.768825252205D+01 + Symmetry AG KE= 3.518137762150D+01 + Symmetry B1G KE= 3.038420325985D-37 + Symmetry B2G KE= 3.038420325985D-37 + Symmetry B3G KE= 9.642959639086D-54 + Symmetry AU KE= 7.728189777535D-41 + Symmetry B1U KE= 1.253437450273D+00 + Symmetry B2U KE= 1.253437450273D+00 + Symmetry B3U KE= 4.699637926849D-33 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -11.347111 16.058236 + 2 (A1G)--O -0.820456 1.532453 + 3 O -0.433207 1.253437 + 4 O -0.433207 1.253437 + 5 V 0.023466 0.718407 + 6 (T2G)--V 0.313926 0.834382 + 7 V 0.320672 0.669791 + 8 V 0.320672 0.669791 + 9 V 0.373560 1.043985 + 10 (T2G)--V 0.606031 0.758471 + 11 (T2G)--V 0.606031 0.759266 + 12 (T2G)--V 0.614667 0.759266 + 13 (T2G)--V 0.614667 0.761993 + 14 (T2G)--V 0.617908 0.761993 + 15 V 1.485737 2.839627 + 16 V 1.485737 2.839627 + 17 V 1.521268 2.969396 + 18 V 1.883090 2.098058 + 19 V 1.885061 2.098079 + 20 V 1.885061 2.098079 + 21 (A2U)--V 1.891130 2.097581 + 22 V 1.891130 2.097581 + 23 V 1.901503 2.097618 + 24 V 1.901503 2.097618 + 25 V 1.917388 4.621953 + 26 V 2.057973 2.703125 + 27 V 2.057973 2.700390 + 28 V 2.066290 2.700390 + 29 V 2.066290 2.700477 + 30 V 2.069732 2.700477 + 31 V 5.074121 5.560325 + 32 V 5.076735 5.560355 + 33 V 5.076735 5.560355 + 34 V 5.084589 5.560429 + 35 V 5.084589 5.560429 + 36 V 5.097714 5.560500 + 37 V 5.097714 5.560500 + 38 V 5.116160 5.560500 + 39 V 5.116160 5.560500 + 40 V 5.720902 10.775354 + 41 V 5.720902 10.744779 + 42 V 5.722650 10.744779 + 43 V 6.207425 7.313581 + 44 V 6.210959 7.313069 + 45 V 6.210959 7.313069 + 46 V 6.221650 7.311534 + 47 (A2U)--V 6.221650 7.311534 + 48 V 6.239775 7.311496 + 49 V 6.239775 7.311496 + 50 (EG)--V 6.256234 8.284559 + 51 (T2G)--V 6.259563 8.283683 + 52 (T2G)--V 6.259563 8.283683 + 53 (EG)--V 6.269813 8.280796 + 54 (T2G)--V 6.269813 8.280796 + 55 (A1G)--V 20.165559 50.172857 + Total kinetic energy from orbitals= 4.019512742259D+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 -1.341794 0.670897 0.670897 + -------------------------------------------------------- + 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 -1.3418 -180.056 -64.248 -60.060 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.6709 90.028 32.124 30.030 0.0000 1.0000 0.0000 + Bcc 0.6709 90.028 32.124 30.030 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Mar 29 11:46:29 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC\CC-pVQZ\C1(3)\LOOS\29-Mar-2019\0 + \\#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,3\C\\Version=ES64L-G09R + evD.01\HF=-37.6882982\MP2=-37.7653631\MP3=-37.7795788\PUHF=-37.6882982 + \PMP2-0=-37.7653631\MP4SDQ=-37.7826345\CCSD=-37.7840022\CCSD(T)=-37.78 + 64477\RMSD=3.287e-09\PG=OH [O(C1)]\\@ + + + Any fool can criticize, condemn, and complain -- and most do. + -- Dale Carnegie + Job cpu time: 0 days 0 hours 0 minutes 16.5 seconds. + File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Mar 29 11:46:30 2019. diff --git a/G09/Large_core/Atoms/vqz/Cl.g09_zmat b/G09/Large_core/Atoms/vqz/Cl.g09_zmat new file mode 100644 index 0000000..7d2160b --- /dev/null +++ b/G09/Large_core/Atoms/vqz/Cl.g09_zmat @@ -0,0 +1,2 @@ +0,2 +Cl diff --git a/G09/Large_core/Atoms/vqz/Cl.inp b/G09/Large_core/Atoms/vqz/Cl.inp new file mode 100644 index 0000000..edbd133 --- /dev/null +++ b/G09/Large_core/Atoms/vqz/Cl.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T) cc-pVQZ pop=full gfprint + +G2 + +0,2 +Cl + + diff --git a/G09/Large_core/Atoms/vqz/Cl.out b/G09/Large_core/Atoms/vqz/Cl.out new file mode 100644 index 0000000..7f90487 --- /dev/null +++ b/G09/Large_core/Atoms/vqz/Cl.out @@ -0,0 +1,2759 @@ + 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/42177/Gau-43485.inp" -scrdir="/mnt/beegfs/tmpdir/42177/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 43486. + + 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 + 29-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVQZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=2,11=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 Fri Mar 29 11:46:30 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 Fri Mar 29 11:46:30 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 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 Fri Mar 29 11:46:30 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 15 primitive shells out of 67 were deleted. + AO basis set (Overlap normalization): + Atom Cl1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.8349000000D+06 0.2316494015D-04 + 0.1250000000D+06 0.1801097430D-03 + 0.2843000000D+05 0.9475686925D-03 + 0.8033000000D+04 0.4000449234D-02 + 0.2608000000D+04 0.1445919185D-01 + 0.9339000000D+03 0.4564357103D-01 + 0.3600000000D+03 0.1231873972D+00 + 0.1470000000D+03 0.2641281767D+00 + 0.6288000000D+02 0.3822359007D+00 + 0.2760000000D+02 0.2697807531D+00 + 0.1108000000D+02 0.4857489324D-01 + Atom Cl1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.2608000000D+04 -0.6970877274D-04 + 0.9339000000D+03 -0.8491693928D-03 + 0.3600000000D+03 -0.6405022531D-02 + 0.1470000000D+03 -0.3556829129D-01 + 0.6288000000D+02 -0.1339729776D+00 + 0.2760000000D+02 -0.2201523421D+00 + 0.1108000000D+02 0.2902637485D+00 + 0.5075000000D+01 0.9074003661D+00 + Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.2608000000D+04 0.1262712274D-04 + 0.9339000000D+03 -0.3510567898D-04 + 0.1470000000D+03 -0.1054873071D-02 + 0.6288000000D+02 -0.5335805974D-03 + 0.2760000000D+02 -0.8686986117D-03 + 0.1108000000D+02 0.4280503196D-02 + 0.5075000000D+01 -0.2647564896D+00 + 0.2278000000D+01 -0.7596222548D+00 + Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.7775000000D+00 0.1000000000D+01 + Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.3527000000D+00 0.1000000000D+01 + Atom Cl1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.1431000000D+00 0.1000000000D+01 + Atom Cl1 Shell 7 P 7 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.1703000000D+04 0.4943534997D-03 + 0.4036000000D+03 0.4226245766D-02 + 0.1303000000D+03 0.2236942945D-01 + 0.4905000000D+02 0.8369700941D-01 + 0.2026000000D+02 0.2249360724D+00 + 0.8787000000D+01 0.3965916640D+00 + 0.3919000000D+01 0.4304576270D+00 + Atom Cl1 Shell 8 P 6 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 + 0.1303000000D+03 -0.1591934648D-02 + 0.4905000000D+02 -0.9283088037D-02 + 0.2026000000D+02 -0.6682958522D-01 + 0.8787000000D+01 -0.1488036939D+00 + 0.3919000000D+01 -0.3823112747D+00 + 0.1765000000D+01 0.1324719604D+01 + Atom Cl1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 + 0.7207000000D+00 0.1000000000D+01 + Atom Cl1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.2839000000D+00 0.1000000000D+01 + Atom Cl1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 + 0.1060000000D+00 0.1000000000D+01 + Atom Cl1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000 + 0.2540000000D+00 0.1000000000D+01 + Atom Cl1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000 + 0.6280000000D+00 0.1000000000D+01 + Atom Cl1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000 + 0.1551000000D+01 0.1000000000D+01 + Atom Cl1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000 + 0.4230000000D+00 0.1000000000D+01 + Atom Cl1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.000000000000 + 0.1089000000D+01 0.1000000000D+01 + Atom Cl1 Shell 17 G 1 bf 51 - 59 0.000000000000 0.000000000000 0.000000000000 + 0.8270000000D+00 0.1000000000D+01 + There are 21 symmetry adapted cartesian basis functions of AG symmetry. + There are 6 symmetry adapted cartesian basis functions of B1G symmetry. + There are 6 symmetry adapted cartesian basis functions of B2G symmetry. + There are 6 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 11 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 15 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of B1G symmetry. + There are 5 symmetry adapted basis functions of B2G symmetry. + There are 5 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 9 symmetry adapted basis functions of B1U symmetry. + There are 9 symmetry adapted basis functions of B2U symmetry. + There are 9 symmetry adapted basis functions of B3U symmetry. + 59 basis functions, 131 primitive gaussians, 74 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 Fri Mar 29 11:46:30 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= 59 RedAO= T EigKep= 2.19D-02 NBF= 15 5 5 5 2 9 9 9 + NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 15 5 5 5 2 9 9 9 + Leave Link 302 at Fri Mar 29 11:46:30 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Mar 29 11:46:30 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.06D-01 ExpMax= 8.35D+05 ExpMxC= 2.61D+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= -458.977077497548 + 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) (EG) (EG) (T2G) (T2G) + (T2G) (EG) (EG) (T2G) (T2G) (T2G) (A2U) (?A) (?A) + (?A) (?A) (?A) (?A) (T1U) (T1U) (T1U) (A1G) (A1G) + (EG) (EG) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) + (EG) (EG) (T2G) (T2G) (T2G) (A2U) (?A) (?A) (?A) + (?A) (?A) (?A) (T1U) (T1U) (T1U) (A1G) + Leave Link 401 at Fri Mar 29 11:46:30 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=6165383. + IVT= 36771 IEndB= 36771 NGot= 33554432 MDV= 33102763 + LenX= 33102763 LenY= 33096846 + 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= 1770 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= -459.460400845826 + DIIS: error= 1.04D-01 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -459.460400845826 IErMin= 1 ErrMin= 1.04D-01 + ErrMax= 1.04D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-01 BMatP= 1.74D-01 + IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.543 Goal= None Shift= 0.000 + GapD= 0.543 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.16D-03 MaxDP=6.21D-02 OVMax= 7.02D-02 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.471390055863 Delta-E= -0.010989210037 Rises=F Damp=T + DIIS: error= 5.00D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -459.471390055863 IErMin= 2 ErrMin= 5.00D-02 + ErrMax= 5.00D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-02 BMatP= 1.74D-01 + IDIUse=3 WtCom= 5.00D-01 WtEn= 5.00D-01 + Coeff-Com: -0.900D+00 0.190D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.450D+00 0.145D+01 + Gap= 0.522 Goal= None Shift= 0.000 + RMSDP=9.70D-04 MaxDP=2.49D-02 DE=-1.10D-02 OVMax= 4.85D-02 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.482508306961 Delta-E= -0.011118251098 Rises=F Damp=F + DIIS: error= 7.08D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -459.482508306961 IErMin= 3 ErrMin= 7.08D-03 + ErrMax= 7.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-04 BMatP= 4.08D-02 + IDIUse=3 WtCom= 9.29D-01 WtEn= 7.08D-02 + Coeff-Com: -0.259D+00 0.524D+00 0.735D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.240D+00 0.487D+00 0.754D+00 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=6.24D-04 MaxDP=3.04D-02 DE=-1.11D-02 OVMax= 2.51D-02 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.483191912352 Delta-E= -0.000683605390 Rises=F Damp=F + DIIS: error= 1.46D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -459.483191912352 IErMin= 4 ErrMin= 1.46D-03 + ErrMax= 1.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-05 BMatP= 5.03D-04 + IDIUse=3 WtCom= 9.85D-01 WtEn= 1.46D-02 + Coeff-Com: -0.158D-01 0.288D-01-0.217D+00 0.120D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.156D-01 0.283D-01-0.214D+00 0.120D+01 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=1.66D-04 MaxDP=6.85D-03 DE=-6.84D-04 OVMax= 7.32D-03 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.483236307513 Delta-E= -0.000044395161 Rises=F Damp=F + DIIS: error= 2.76D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -459.483236307513 IErMin= 5 ErrMin= 2.76D-04 + ErrMax= 2.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-07 BMatP= 3.03D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.76D-03 + Coeff-Com: -0.126D-01 0.255D-01 0.333D-01-0.178D+00 0.113D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.126D-01 0.255D-01 0.332D-01-0.178D+00 0.113D+01 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=1.12D-05 MaxDP=4.97D-04 DE=-4.44D-05 OVMax= 5.97D-04 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.483237005418 Delta-E= -0.000000697905 Rises=F Damp=F + DIIS: error= 9.53D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -459.483237005418 IErMin= 6 ErrMin= 9.53D-05 + ErrMax= 9.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 8.63D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.523D-04 0.427D-03-0.472D-02-0.458D-01 0.268D-01 0.102D+01 + Coeff: -0.523D-04 0.427D-03-0.472D-02-0.458D-01 0.268D-01 0.102D+01 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=1.18D-05 MaxDP=5.32D-04 DE=-6.98D-07 OVMax= 5.17D-04 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.483237179702 Delta-E= -0.000000174285 Rises=F Damp=F + DIIS: error= 3.92D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -459.483237179702 IErMin= 7 ErrMin= 3.92D-06 + ErrMax= 3.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-10 BMatP= 1.08D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.816D-04 0.122D-03 0.192D-03 0.727D-02-0.232D-01-0.101D+00 + Coeff-Com: 0.112D+01 + Coeff: -0.816D-04 0.122D-03 0.192D-03 0.727D-02-0.232D-01-0.101D+00 + Coeff: 0.112D+01 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=4.79D-07 MaxDP=9.24D-06 DE=-1.74D-07 OVMax= 1.11D-05 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.483237180091 Delta-E= -0.000000000388 Rises=F Damp=F + DIIS: error= 6.08D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -459.483237180091 IErMin= 8 ErrMin= 6.08D-07 + ErrMax= 6.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-12 BMatP= 3.59D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.154D-05 0.496D-05-0.223D-04-0.322D-03 0.251D-02-0.159D-02 + Coeff-Com: -0.164D+00 0.116D+01 + Coeff: -0.154D-05 0.496D-05-0.223D-04-0.322D-03 0.251D-02-0.159D-02 + Coeff: -0.164D+00 0.116D+01 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=9.40D-08 MaxDP=3.16D-06 DE=-3.88D-10 OVMax= 3.37D-06 + + Cycle 9 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.483237180102 Delta-E= -0.000000000011 Rises=F Damp=F + DIIS: error= 2.41D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -459.483237180102 IErMin= 9 ErrMin= 2.41D-08 + ErrMax= 2.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-15 BMatP= 6.52D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.466D-06-0.101D-05 0.106D-05 0.110D-04-0.238D-03 0.561D-03 + Coeff-Com: 0.160D-01-0.153D+00 0.114D+01 + Coeff: 0.466D-06-0.101D-05 0.106D-05 0.110D-04-0.238D-03 0.561D-03 + Coeff: 0.160D-01-0.153D+00 0.114D+01 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=4.48D-09 MaxDP=1.53D-07 DE=-1.11D-11 OVMax= 1.12D-07 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -459.483237180 A.U. after 9 cycles + NFock= 9 Conv=0.45D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 4.594840398078D+02 PE=-1.094354309623D+03 EE= 1.753870326347D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Fri Mar 29 11:46:32 2019, MaxMem= 33554432 cpu: 1.3 + (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 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 1.06D-01 ExpMax= 8.35D+05 ExpMxC= 2.61D+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 3.76D-04 + Largest core mixing into a valence orbital is 1.59D-04 + Largest valence mixing into a core orbital is 4.05D-04 + Largest core mixing into a valence orbital is 1.88D-04 + Range of M.O.s used for correlation: 6 59 + NBasis= 59 NAE= 9 NBE= 8 NFC= 5 NFV= 0 + NROrb= 54 NOA= 4 NOB= 3 NVA= 50 NVB= 51 + Singles contribution to E2= -0.3674110339D-02 + Leave Link 801 at Fri Mar 29 11:46:33 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= 2 MOrb= 4 LenV= 33195130 + LASXX= 37381 LTotXX= 37381 LenRXX= 37381 + LTotAB= 40301 MaxLAS= 599400 LenRXY= 599400 + NonZer= 654480 LenScr= 1441792 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2078573 + 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= 33195130 + LASXX= 28395 LTotXX= 28395 LenRXX= 449550 + LTotAB= 26190 MaxLAS= 449550 LenRXY= 26190 + NonZer= 490860 LenScr= 1441792 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1917532 + 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 = 0.9562914255D-02 E2= -0.2623937157D-01 + alpha-beta T2 = 0.4516424771D-01 E2= -0.1395573718D+00 + beta-beta T2 = 0.4638392152D-02 E2= -0.1247072457D-01 + ANorm= 0.1030259884D+01 + E2 = -0.1819415783D+00 EUMP2 = -0.45966517875841D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.45948323718D+03 E(PMP2)= -0.45966517876D+03 + Leave Link 804 at Fri Mar 29 11:46:37 2019, MaxMem= 33554432 cpu: 3.9 + (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=6087891. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1770 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)= 0.25641910D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 3.3537619D-02 conv= 1.00D-05. + RLE energy= -0.1773354211 + E3= -0.20944194D-01 EROMP3= -0.45968612295D+03 + E4(SDQ)= -0.26979074D-03 ROMP4(SDQ)= -0.45968639274D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.17721255 E(Corr)= -459.66044973 + NORM(A)= 0.10284808D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.5614901D-01 conv= 1.00D-05. + RLE energy= -0.1827311811 + DE(Corr)= -0.19773827 E(CORR)= -459.68097545 Delta=-2.05D-02 + NORM(A)= 0.10303889D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.2420227D-01 conv= 1.00D-05. + RLE energy= -0.1994297863 + DE(Corr)= -0.19873512 E(CORR)= -459.68197230 Delta=-9.97D-04 + NORM(A)= 0.10372320D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.3120482D-02 conv= 1.00D-05. + RLE energy= -0.2004983266 + DE(Corr)= -0.20198126 E(CORR)= -459.68521844 Delta=-3.25D-03 + NORM(A)= 0.10378424D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.4013597D-02 conv= 1.00D-05. + RLE energy= -0.2028754741 + DE(Corr)= -0.20228544 E(CORR)= -459.68552262 Delta=-3.04D-04 + NORM(A)= 0.10389675D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.0580991D-03 conv= 1.00D-05. + RLE energy= -0.2027102170 + DE(Corr)= -0.20274703 E(CORR)= -459.68598421 Delta=-4.62D-04 + NORM(A)= 0.10388910D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.3628397D-04 conv= 1.00D-05. + RLE energy= -0.2027184961 + DE(Corr)= -0.20271597 E(CORR)= -459.68595315 Delta= 3.11D-05 + NORM(A)= 0.10388949D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 3.7319241D-05 conv= 1.00D-05. + RLE energy= -0.2027171446 + DE(Corr)= -0.20271735 E(CORR)= -459.68595453 Delta=-1.38D-06 + NORM(A)= 0.10388945D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 9.4892660D-06 conv= 1.00D-05. + RLE energy= -0.2027172330 + DE(Corr)= -0.20271724 E(CORR)= -459.68595442 Delta= 1.11D-07 + NORM(A)= 0.10388945D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.5393117D-06 conv= 1.00D-05. + RLE energy= -0.2027172051 + DE(Corr)= -0.20271721 E(CORR)= -459.68595439 Delta= 2.44D-08 + NORM(A)= 0.10388945D+01 + CI/CC converged in 10 iterations to DelEn= 2.44D-08 Conv= 1.00D-07 ErrA1= 2.54D-06 Conv= 1.00D-05 + Largest amplitude= 4.90D-02 + Time for triples= 84.39 seconds. + T4(CCSD)= -0.72629482D-02 + T5(CCSD)= -0.30231576D-04 + CCSD(T)= -0.45969324757D+03 + Discarding MO integrals. + Leave Link 913 at Fri Mar 29 11:50:11 2019, MaxMem= 33554432 cpu: 88.1 + (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) (?C) (?C) (?B) (?C) (?A) + (?B) (?A) (?A) (?C) (?C) (A2U) (?A) (?B) (?C) + (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?C) (?C) (?C) + (?B) (?C) (?C) (?B) (?C) (?B) (?C) (?C) (?B) (?C) + (?A) (?A) (?A) (?A) (A2U) (?A) (?A) (T1U) (T1U) + (T1U) (A1G) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -104.88921 -10.61237 -8.09699 -8.07347 -8.07347 + Alpha occ. eigenvalues -- -1.13146 -0.56929 -0.50647 -0.50647 + Alpha virt. eigenvalues -- 0.32063 0.34326 0.34326 0.39013 0.45763 + Alpha virt. eigenvalues -- 0.47052 0.47052 0.50219 0.50219 1.48696 + Alpha virt. eigenvalues -- 1.49375 1.50006 1.50006 1.50035 1.50035 + Alpha virt. eigenvalues -- 1.51722 1.51722 1.53853 1.53853 1.54365 + Alpha virt. eigenvalues -- 1.54365 1.59050 1.63578 1.63578 2.36550 + Alpha virt. eigenvalues -- 3.85766 3.86197 3.86197 3.87466 3.87466 + Alpha virt. eigenvalues -- 3.89524 3.89524 3.92325 3.92325 4.06257 + Alpha virt. 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0.00009 0.00009 0.00000 0.00009 + 45 16F+1 0.00002 0.00001 0.00001 0.00000 + 46 16F-1 0.00002 0.00001 0.00001 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 + 51 17G 0 0.00000 0.00000 0.00000 0.00000 + 52 17G+1 0.00000 0.00000 0.00000 0.00000 + 53 17G-1 0.00000 0.00000 0.00000 0.00000 + 54 17G+2 0.00000 0.00000 0.00000 0.00000 + 55 17G-2 0.00000 0.00000 0.00000 0.00000 + 56 17G+3 0.00000 0.00000 0.00000 0.00000 + 57 17G-3 0.00000 0.00000 0.00000 0.00000 + 58 17G+4 0.00000 0.00000 0.00000 0.00000 + 59 17G-4 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): = 27.6125 + 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= -13.1136 YY= -13.1136 ZZ= -10.9125 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.7337 YY= -0.7337 ZZ= 1.4674 + 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= -15.2814 YYYY= -15.2814 ZZZZ= -10.7905 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -5.0938 XXZZ= -4.3447 YYZZ= -4.3447 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-1.094354309959D+03 KE= 4.594840398078D+02 + Symmetry AG KE= 3.240831699008D+02 + Symmetry B1G KE=-3.721787189718D-54 + Symmetry B2G KE= 4.268133790063D-37 + Symmetry B3G KE= 4.268133790063D-37 + Symmetry AU KE= 2.351609246043D-36 + Symmetry B1U KE= 4.359471884018D+01 + Symmetry B2U KE= 4.590307553340D+01 + Symmetry B3U KE= 4.590307553340D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -104.889207 137.137078 + 2 (A1G)--O -10.612369 21.798522 + 3 (T1U)--O -8.096992 20.669883 + 4 (T1U)--O -8.073467 20.669883 + 5 (T1U)--O -8.073467 20.601906 + 6 (A1G)--O -1.131458 3.105986 + 7 O -0.569285 2.281655 + 8 O -0.506474 2.281655 + 9 O -0.506474 2.390906 + 10 V 0.320633 0.903684 + 11 V 0.343260 0.978533 + 12 V 0.343260 0.978533 + 13 V 0.390128 1.355276 + 14 V 0.457629 1.067509 + 15 V 0.470520 1.063159 + 16 V 0.470520 1.063159 + 17 V 0.502188 1.061359 + 18 V 0.502188 1.061359 + 19 V 1.486957 1.859863 + 20 V 1.493750 2.889339 + 21 V 1.500056 1.838745 + 22 V 1.500056 1.838745 + 23 V 1.500354 2.891325 + 24 V 1.500354 2.891325 + 25 (A2U)--V 1.517222 1.822276 + 26 V 1.517222 1.822276 + 27 V 1.538526 2.893047 + 28 V 1.538526 2.893047 + 29 V 1.543649 1.821661 + 30 V 1.543649 1.821661 + 31 V 1.590500 4.315930 + 32 V 1.635785 4.356738 + 33 V 1.635785 4.356738 + 34 V 2.365501 8.322162 + 35 V 3.857662 4.560519 + 36 V 3.861967 4.557907 + 37 V 3.861967 4.557907 + 38 V 3.874662 4.552405 + 39 V 3.874662 4.552405 + 40 V 3.895245 4.548500 + 41 V 3.895245 4.548500 + 42 V 3.923250 4.548500 + 43 V 3.923250 4.548500 + 44 V 4.062566 6.986141 + 45 V 4.074204 6.988579 + 46 V 4.074204 6.988579 + 47 V 4.110032 6.994159 + 48 V 4.110032 6.994159 + 49 V 4.213923 5.786948 + 50 V 4.220904 5.786805 + 51 V 4.220904 5.786805 + 52 V 4.241836 5.786861 + 53 (A2U)--V 4.241836 5.786861 + 54 V 4.276234 5.787476 + 55 V 4.276234 5.787476 + 56 (T1U)--V 5.912790 13.412724 + 57 (T1U)--V 5.961562 13.359604 + 58 (T1U)--V 5.961562 13.359604 + 59 (A1G)--V 21.894446 36.654937 + Total kinetic energy from orbitals= 4.618749461915D+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 -2.790131 -2.790131 5.580262 + -------------------------------------------------------- + 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 -2.7901 -146.029 -52.107 -48.710 1.0000 0.0000 0.0000 + 1 Cl(35) Bbb -2.7901 -146.029 -52.107 -48.710 0.0000 1.0000 0.0000 + Bcc 5.5803 292.058 104.213 97.420 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Mar 29 11:50:12 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC\CC-pVQZ\Cl1(2)\LOOS\29-Mar-2019\ + 0\\#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,2\Cl\\Version=ES64L-G0 + 9RevD.01\HF=-459.4832372\MP2=-459.6651788\MP3=-459.686123\PUHF=-459.48 + 32372\PMP2-0=-459.6651788\MP4SDQ=-459.6863927\CCSD=-459.6859544\CCSD(T + )=-459.6932476\RMSD=4.477e-09\PG=OH [O(Cl1)]\\@ + + + THE LARGE PRINT GIVETH, + AND THE SMALL PRINT TAKETH AWAY. + + -- TOM WAITS + Job cpu time: 0 days 0 hours 1 minutes 35.6 seconds. + File lengths (MBytes): RWF= 91 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Mar 29 11:50:12 2019. diff --git a/G09/Large_core/Atoms/vqz/F.g09_zmat b/G09/Large_core/Atoms/vqz/F.g09_zmat new file mode 100644 index 0000000..d50f310 --- /dev/null +++ b/G09/Large_core/Atoms/vqz/F.g09_zmat @@ -0,0 +1,2 @@ +0,2 +F diff --git a/G09/Large_core/Atoms/vqz/F.inp b/G09/Large_core/Atoms/vqz/F.inp new file mode 100644 index 0000000..8a56445 --- /dev/null +++ b/G09/Large_core/Atoms/vqz/F.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T) cc-pVQZ pop=full gfprint + +G2 + +0,2 +F + + diff --git a/G09/Large_core/Atoms/vqz/F.out b/G09/Large_core/Atoms/vqz/F.out new file mode 100644 index 0000000..024f252 --- /dev/null +++ b/G09/Large_core/Atoms/vqz/F.out @@ -0,0 +1,2486 @@ + 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/42177/Gau-43525.inp" -scrdir="/mnt/beegfs/tmpdir/42177/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 43526. + + 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 + 29-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVQZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=2,11=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 Fri Mar 29 11:50:12 2019, MaxMem= 0 cpu: 0.0 + (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 Fri Mar 29 11:50:12 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 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 Fri Mar 29 11:50:12 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 33 were deleted. + AO basis set (Overlap normalization): + Atom F1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.7453000000D+05 0.2873600224D-03 + 0.1117000000D+05 0.2212038553D-02 + 0.2543000000D+04 0.1171492028D-01 + 0.7210000000D+03 0.4706365356D-01 + 0.2359000000D+03 0.1588429298D+00 + 0.8560000000D+02 0.3885366083D+00 + 0.3355000000D+02 0.6570324899D+00 + 0.5915000000D+01 -0.5118788342D+00 + Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.1117000000D+05 -0.1141274556D-04 + 0.7210000000D+03 -0.5115026431D-03 + 0.2359000000D+03 -0.2370727647D-02 + 0.8560000000D+02 -0.2583561698D-01 + 0.3355000000D+02 -0.1101023293D+00 + 0.1393000000D+02 -0.4731854536D+00 + 0.5915000000D+01 -0.4549122484D+00 + Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1843000000D+01 0.1000000000D+01 + Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.7124000000D+00 0.1000000000D+01 + Atom F1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.2637000000D+00 0.1000000000D+01 + Atom F1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.8039000000D+02 0.3138418892D-01 + 0.1863000000D+02 0.2185767586D+00 + 0.5694000000D+01 0.8332559023D+00 + Atom F1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.1953000000D+01 0.1000000000D+01 + Atom F1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.6702000000D+00 0.1000000000D+01 + Atom F1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.2166000000D+00 0.1000000000D+01 + Atom F1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.5014000000D+01 0.1000000000D+01 + Atom F1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.1725000000D+01 0.1000000000D+01 + Atom F1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000 + 0.5860000000D+00 0.1000000000D+01 + Atom F1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000 + 0.3562000000D+01 0.1000000000D+01 + Atom F1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000 + 0.1148000000D+01 0.1000000000D+01 + Atom F1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.000000000000 + 0.2376000000D+01 0.1000000000D+01 + There are 20 symmetry adapted cartesian basis functions of AG symmetry. + There are 6 symmetry adapted cartesian basis functions of B1G symmetry. + There are 6 symmetry adapted cartesian basis functions of B2G symmetry. + There are 6 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 10 symmetry adapted cartesian basis functions of B1U symmetry. + There are 10 symmetry adapted cartesian basis functions of B2U symmetry. + There are 10 symmetry adapted cartesian basis functions of B3U symmetry. + There are 14 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of B1G symmetry. + There are 5 symmetry adapted basis functions of B2G symmetry. + There are 5 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 8 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. + 55 basis functions, 89 primitive gaussians, 70 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 Fri Mar 29 11:50:12 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= 55 RedAO= T EigKep= 8.40D-02 NBF= 14 5 5 5 2 8 8 8 + NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 14 5 5 5 2 8 8 8 + Leave Link 302 at Fri Mar 29 11:50:12 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Mar 29 11:50:12 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.17D-01 ExpMax= 7.45D+04 ExpMxC= 2.54D+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= -99.2699523488487 + 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) (A1G) (EG) (EG) (T2G) (T2G) + (T2G) (A1G) (EG) (EG) (?A) (?A) (?A) (?A) (?A) + (?A) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) + (T2U) (A2U) (T2U) (EG) (EG) (T2G) (T2G) (T2G) + (A1G) + Leave Link 401 at Fri Mar 29 11:50:13 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=5758472. + IVT= 34895 IEndB= 34895 NGot= 33554432 MDV= 33204941 + LenX= 33204941 LenY= 33199600 + 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= 1540 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= -99.3949651347412 + DIIS: error= 1.15D-01 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -99.3949651347412 IErMin= 1 ErrMin= 1.15D-01 + ErrMax= 1.15D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-01 BMatP= 1.17D-01 + IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.923 Goal= None Shift= 0.000 + GapD= 0.923 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.61D-03 MaxDP=4.01D-02 OVMax= 6.89D-02 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4012868397607 Delta-E= -0.006321705020 Rises=F Damp=T + DIIS: error= 5.70D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -99.4012868397607 IErMin= 2 ErrMin= 5.70D-02 + ErrMax= 5.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-02 BMatP= 1.17D-01 + IDIUse=3 WtCom= 4.30D-01 WtEn= 5.70D-01 + Coeff-Com: -0.911D+00 0.191D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.392D+00 0.139D+01 + Gap= 0.883 Goal= None Shift= 0.000 + RMSDP=5.56D-04 MaxDP=1.15D-02 DE=-6.32D-03 OVMax= 4.55D-02 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4079162706575 Delta-E= -0.006629430897 Rises=F Damp=F + DIIS: error= 1.13D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -99.4079162706575 IErMin= 3 ErrMin= 1.13D-02 + ErrMax= 1.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-03 BMatP= 3.04D-02 + IDIUse=3 WtCom= 8.87D-01 WtEn= 1.13D-01 + Coeff-Com: -0.344D+00 0.631D+00 0.712D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.305D+00 0.560D+00 0.745D+00 + Gap= 0.897 Goal= None Shift= 0.000 + RMSDP=3.75D-04 MaxDP=1.35D-02 DE=-6.63D-03 OVMax= 2.02D-02 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4088407654314 Delta-E= -0.000924494774 Rises=F Damp=F + DIIS: error= 3.74D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -99.4088407654314 IErMin= 4 ErrMin= 3.74D-03 + ErrMax= 3.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-04 BMatP= 1.26D-03 + IDIUse=3 WtCom= 9.63D-01 WtEn= 3.74D-02 + Coeff-Com: -0.983D-01 0.186D+00-0.265D-01 0.939D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.946D-01 0.179D+00-0.255D-01 0.941D+00 + Gap= 0.897 Goal= None Shift= 0.000 + RMSDP=1.13D-04 MaxDP=3.81D-03 DE=-9.24D-04 OVMax= 6.40D-03 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4089343233218 Delta-E= -0.000093557890 Rises=F Damp=F + DIIS: error= 1.99D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -99.4089343233218 IErMin= 5 ErrMin= 1.99D-03 + ErrMax= 1.99D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-05 BMatP= 1.07D-04 + IDIUse=3 WtCom= 9.80D-01 WtEn= 1.99D-02 + Coeff-Com: -0.713D-01 0.133D+00 0.965D-01-0.339D+00 0.118D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.699D-01 0.131D+00 0.946D-01-0.332D+00 0.118D+01 + Gap= 0.897 Goal= None Shift= 0.000 + RMSDP=2.08D-05 MaxDP=6.30D-04 DE=-9.36D-05 OVMax= 1.52D-03 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4089448402056 Delta-E= -0.000010516884 Rises=F Damp=F + DIIS: error= 9.40D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -99.4089448402056 IErMin= 6 ErrMin= 9.40D-04 + ErrMax= 9.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-06 BMatP= 1.96D-05 + IDIUse=3 WtCom= 9.91D-01 WtEn= 9.40D-03 + Coeff-Com: -0.364D-03 0.158D-02-0.168D-01-0.277D+00 0.314D-01 0.126D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.361D-03 0.157D-02-0.166D-01-0.275D+00 0.311D-01 0.126D+01 + Gap= 0.897 Goal= None Shift= 0.000 + RMSDP=4.45D-05 MaxDP=1.42D-03 DE=-1.05D-05 OVMax= 2.62D-03 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4089518004078 Delta-E= -0.000006960202 Rises=F Damp=F + DIIS: error= 9.41D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -99.4089518004078 IErMin= 7 ErrMin= 9.41D-06 + ErrMax= 9.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-10 BMatP= 6.80D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.112D-03-0.261D-03 0.639D-03 0.140D-01-0.115D-01-0.534D-01 + Coeff-Com: 0.105D+01 + Coeff: 0.112D-03-0.261D-03 0.639D-03 0.140D-01-0.115D-01-0.534D-01 + Coeff: 0.105D+01 + Gap= 0.897 Goal= None Shift= 0.000 + RMSDP=3.44D-07 MaxDP=8.08D-06 DE=-6.96D-06 OVMax= 1.85D-05 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4089518008364 Delta-E= -0.000000000429 Rises=F Damp=F + DIIS: error= 1.29D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -99.4089518008364 IErMin= 8 ErrMin= 1.29D-06 + ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-11 BMatP= 6.27D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.403D-04-0.729D-04-0.112D-03-0.840D-04 0.591D-03 0.223D-02 + Coeff-Com: -0.144D+00 0.114D+01 + Coeff: 0.403D-04-0.729D-04-0.112D-03-0.840D-04 0.591D-03 0.223D-02 + Coeff: -0.144D+00 0.114D+01 + Gap= 0.897 Goal= None Shift= 0.000 + RMSDP=4.80D-08 MaxDP=1.36D-06 DE=-4.29D-10 OVMax= 2.17D-06 + + Cycle 9 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4089518008499 Delta-E= -0.000000000014 Rises=F Damp=F + DIIS: error= 5.02D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -99.4089518008499 IErMin= 9 ErrMin= 5.02D-07 + ErrMax= 5.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-12 BMatP= 1.67D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.511D-05-0.939D-05-0.907D-05 0.366D-04-0.170D-03 0.517D-03 + Coeff-Com: 0.227D-02-0.110D+00 0.111D+01 + Coeff: 0.511D-05-0.939D-05-0.907D-05 0.366D-04-0.170D-03 0.517D-03 + Coeff: 0.227D-02-0.110D+00 0.111D+01 + Gap= 0.897 Goal= None Shift= 0.000 + RMSDP=2.06D-08 MaxDP=7.18D-07 DE=-1.36D-11 OVMax= 1.15D-06 + + Cycle 10 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4089518008517 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 6.31D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -99.4089518008517 IErMin=10 ErrMin= 6.31D-08 + ErrMax= 6.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-14 BMatP= 1.88D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.551D-06-0.110D-05 0.540D-06 0.107D-04 0.153D-05-0.391D-04 + Coeff-Com: 0.286D-03 0.699D-02-0.119D+00 0.111D+01 + Coeff: 0.551D-06-0.110D-05 0.540D-06 0.107D-04 0.153D-05-0.391D-04 + Coeff: 0.286D-03 0.699D-02-0.119D+00 0.111D+01 + Gap= 0.897 Goal= None Shift= 0.000 + RMSDP=2.76D-09 MaxDP=9.28D-08 DE=-1.75D-12 OVMax= 1.60D-07 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -99.4089518009 A.U. after 10 cycles + NFock= 10 Conv=0.28D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 9.940947638360D+01 PE=-2.386675320785D+02 EE= 3.984910389408D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Fri Mar 29 11:50:14 2019, MaxMem= 33554432 cpu: 1.3 + (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 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 2.17D-01 ExpMax= 7.45D+04 ExpMxC= 2.54D+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 8.03D-05 + Largest core mixing into a valence orbital is 1.41D-05 + Largest valence mixing into a core orbital is 9.69D-05 + Largest core mixing into a valence orbital is 3.07D-05 + Range of M.O.s used for correlation: 2 55 + NBasis= 55 NAE= 5 NBE= 4 NFC= 1 NFV= 0 + NROrb= 54 NOA= 4 NOB= 3 NVA= 50 NVB= 51 + Singles contribution to E2= -0.3524356664D-02 + Leave Link 801 at Fri Mar 29 11:50:15 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= 2 MOrb= 4 LenV= 33220399 + LASXX= 37381 LTotXX= 37381 LenRXX= 37381 + LTotAB= 40301 MaxLAS= 536760 LenRXY= 536760 + NonZer= 591192 LenScr= 1441792 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2015933 + 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= 33220399 + LASXX= 28395 LTotXX= 28395 LenRXX= 402570 + LTotAB= 26190 MaxLAS= 402570 LenRXY= 26190 + NonZer= 443394 LenScr= 1310720 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1739480 + 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 = 0.5489949331D-02 E2= -0.3529935158D-01 + alpha-beta T2 = 0.2513756717D-01 E2= -0.1710549374D+00 + beta-beta T2 = 0.2742364231D-02 E2= -0.1678484032D-01 + ANorm= 0.1016994194D+01 + E2 = -0.2266634860D+00 EUMP2 = -0.99635615286841D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.99408951801D+02 E(PMP2)= -0.99635615287D+02 + Leave Link 804 at Fri Mar 29 11:50:19 2019, MaxMem= 33554432 cpu: 3.2 + (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=5706150. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1540 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)= 0.12059962D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.3635664D-02 conv= 1.00D-05. + RLE energy= -0.2240833651 + E3= -0.94571437D-02 EROMP3= -0.99645072431D+02 + E4(SDQ)= -0.34707196D-03 ROMP4(SDQ)= -0.99645419503D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.22405269 E(Corr)= -99.633004488 + NORM(A)= 0.10164766D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 8.3671065D-02 conv= 1.00D-05. + RLE energy= -0.2257599371 + DE(Corr)= -0.23335993 E(CORR)= -99.642311728 Delta=-9.31D-03 + NORM(A)= 0.10167568D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 7.2192744D-02 conv= 1.00D-05. + RLE energy= -0.2296472058 + DE(Corr)= -0.23380783 E(CORR)= -99.642759628 Delta=-4.48D-04 + NORM(A)= 0.10175901D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.8306551D-02 conv= 1.00D-05. + RLE energy= -0.2402179579 + DE(Corr)= -0.23472932 E(CORR)= -99.643681122 Delta=-9.21D-04 + NORM(A)= 0.10205547D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.4455058D-02 conv= 1.00D-05. + RLE energy= -0.2356264269 + DE(Corr)= -0.23749511 E(CORR)= -99.646446910 Delta=-2.77D-03 + NORM(A)= 0.10192010D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 6.5818524D-03 conv= 1.00D-05. + RLE energy= -0.2365696681 + DE(Corr)= -0.23632081 E(CORR)= -99.645272611 Delta= 1.17D-03 + NORM(A)= 0.10194777D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.8179446D-04 conv= 1.00D-05. + RLE energy= -0.2365676059 + DE(Corr)= -0.23656848 E(CORR)= -99.645520278 Delta=-2.48D-04 + NORM(A)= 0.10194768D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.1001957D-05 conv= 1.00D-05. + RLE energy= -0.2365678945 + DE(Corr)= -0.23656811 E(CORR)= -99.645519912 Delta= 3.65D-07 + NORM(A)= 0.10194763D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.3550395D-05 conv= 1.00D-05. + RLE energy= -0.2365678244 + DE(Corr)= -0.23656778 E(CORR)= -99.645519580 Delta= 3.33D-07 + NORM(A)= 0.10194763D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.0908153D-06 conv= 1.00D-05. + RLE energy= -0.2365678507 + DE(Corr)= -0.23656781 E(CORR)= -99.645519613 Delta=-3.35D-08 + NORM(A)= 0.10194763D+01 + CI/CC converged in 10 iterations to DelEn=-3.35D-08 Conv= 1.00D-07 ErrA1= 4.09D-06 Conv= 1.00D-05 + Largest amplitude= 3.43D-02 + Time for triples= 236.30 seconds. + T4(CCSD)= -0.47709365D-02 + T5(CCSD)= 0.91116650D-04 + CCSD(T)= -0.99650199433D+02 + Discarding MO integrals. + Leave Link 913 at Fri Mar 29 12:48:34 2019, MaxMem= 33554432 cpu: 242.0 + (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) (?A) + Virtual (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) + (?A) (?A) (?A) (?A) (?A) (?A) (?A) (A2U) (?A) + (?A) (A1G) (EG) (?B) (?B) (EG) (?B) (T2G) (?B) + (?B) (?B) (T2G) (?B) (?B) (?B) (T2G) (?C) (?C) + (?C) (?C) (?C) (?C) (?C) (A2U) (?C) (?C) (EG) + (T2G) (T2G) (EG) (T2G) (A1G) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -26.40401 -1.66236 -0.83286 -0.72775 -0.72775 + Alpha virt. eigenvalues -- 0.63252 0.66888 0.66888 0.73660 1.53249 + Alpha virt. eigenvalues -- 1.54637 1.54637 1.58364 1.58364 3.13712 + Alpha virt. eigenvalues -- 3.21501 3.21501 4.43771 4.44553 4.44553 + Alpha virt. eigenvalues -- 4.46921 4.46921 4.50857 4.50857 4.59370 + Alpha virt. eigenvalues -- 5.23888 5.26311 5.26311 5.33219 5.33219 + Alpha virt. eigenvalues -- 11.83922 11.84544 11.84544 11.86410 11.86410 + Alpha virt. eigenvalues -- 11.89514 11.89514 11.93850 11.93850 12.73113 + Alpha virt. eigenvalues -- 12.81542 12.81542 15.07350 15.08562 15.08562 + Alpha virt. eigenvalues -- 15.12204 15.12204 15.18263 15.18263 16.29311 + Alpha virt. eigenvalues -- 16.31809 16.31809 16.39247 16.39247 52.40624 + 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44 14F-2 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00002 0.00001 0.00001 0.00000 + 46 14F-3 0.00004 0.00004 0.00000 0.00004 + 47 15G 0 0.00000 0.00000 0.00000 0.00000 + 48 15G+1 0.00000 0.00000 0.00000 0.00000 + 49 15G-1 0.00000 0.00000 0.00000 0.00000 + 50 15G+2 0.00000 0.00000 0.00000 0.00000 + 51 15G-2 0.00000 0.00000 0.00000 0.00000 + 52 15G+3 0.00000 0.00000 0.00000 0.00000 + 53 15G-3 0.00000 0.00000 0.00000 0.00000 + 54 15G+4 0.00000 0.00000 0.00000 0.00000 + 55 15G-4 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): = 10.2009 + 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= -4.8720 YY= -3.9765 ZZ= -4.8720 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.2985 YY= 0.5971 ZZ= -0.2985 + 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= -2.9484 YYYY= -2.0351 ZZZZ= -2.9484 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -0.8306 XXZZ= -0.9828 YYZZ= -0.8306 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-2.386675317929D+02 KE= 9.940947638360D+01 + Symmetry AG KE= 8.270675852479D+01 + Symmetry B1G KE= 3.486146789424D-37 + Symmetry B2G KE= 1.183885668861D-53 + Symmetry B3G KE= 3.486146789424D-37 + Symmetry AU KE= 1.654388779394D-36 + Symmetry B1U KE= 6.614406908269D+00 + Symmetry B2U KE= 3.473904042270D+00 + Symmetry B3U KE= 6.614406908269D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -26.404014 37.261132 + 2 (A1G)--O -1.662357 4.092247 + 3 O -0.832856 3.307203 + 4 O -0.727753 3.307203 + 5 O -0.727753 3.473904 + 6 V 0.632522 1.490215 + 7 V 0.668879 1.628586 + 8 V 0.668879 1.628586 + 9 (T2G)--V 0.736605 2.074393 + 10 (T2G)--V 1.532492 1.981107 + 11 (T2G)--V 1.546370 1.980918 + 12 (T2G)--V 1.546370 1.980918 + 13 (T2G)--V 1.583644 1.980930 + 14 (T2G)--V 1.583644 1.980930 + 15 V 3.137117 6.546557 + 16 V 3.215006 6.598347 + 17 V 3.215006 6.598347 + 18 V 4.437708 4.999206 + 19 V 4.445531 4.999666 + 20 V 4.445531 4.999666 + 21 V 4.469206 4.999498 + 22 (A2U)--V 4.469206 4.999498 + 23 V 4.508571 4.999181 + 24 V 4.508571 4.999181 + 25 (A1G)--V 4.593696 11.661820 + 26 (EG)--V 5.238879 7.141447 + 27 V 5.263107 7.141957 + 28 V 5.263107 7.141957 + 29 (EG)--V 5.332193 7.142879 + 30 V 5.332193 7.142879 + 31 (T2G)--V 11.839220 13.067761 + 32 V 11.845444 13.067802 + 33 V 11.845444 13.067802 + 34 V 11.864101 13.067901 + 35 (T2G)--V 11.864101 13.067901 + 36 V 11.895144 13.068000 + 37 V 11.895144 13.068000 + 38 V 11.938499 13.068000 + 39 (T2G)--V 11.938499 13.068000 + 40 V 12.731126 25.241773 + 41 V 12.815420 25.217624 + 42 V 12.815420 25.217624 + 43 V 15.073503 18.088615 + 44 V 15.085621 18.088843 + 45 V 15.085621 18.088843 + 46 V 15.122043 18.088880 + 47 (A2U)--V 15.122043 18.088880 + 48 V 15.182634 18.089196 + 49 V 15.182634 18.089196 + 50 (EG)--V 16.293106 22.214079 + 51 (T2G)--V 16.318090 22.213950 + 52 (T2G)--V 16.318090 22.213950 + 53 (EG)--V 16.392472 22.212917 + 54 (T2G)--V 16.392472 22.212917 + 55 (A1G)--V 52.406235 129.704708 + Total kinetic energy from orbitals= 1.028833804259D+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 -3.125879 6.251758 -3.125879 + -------------------------------------------------------- + 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 -3.1259 -1569.897 -560.178 -523.661 1.0000 0.0000 0.0000 + 1 F(19) Bbb -3.1259 -1569.897 -560.178 -523.661 0.0000 0.0000 1.0000 + Bcc 6.2518 3139.793 1120.356 1047.322 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Mar 29 12:48:35 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC\CC-pVQZ\F1(2)\LOOS\29-Mar-2019\0 + \\#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,2\F\\Version=ES64L-G09R + evD.01\HF=-99.4089518\MP2=-99.6356153\MP3=-99.6450724\PUHF=-99.4089518 + \PMP2-0=-99.6356153\MP4SDQ=-99.6454195\CCSD=-99.6455196\CCSD(T)=-99.65 + 01994\RMSD=2.763e-09\PG=OH [O(F1)]\\@ + + + IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL + THAT COUNTS. + Job cpu time: 0 days 0 hours 4 minutes 8.8 seconds. + File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Mar 29 12:48:35 2019. diff --git a/G09/Large_core/Atoms/vqz/H.g09_zmat b/G09/Large_core/Atoms/vqz/H.g09_zmat new file mode 100644 index 0000000..a89c19f --- /dev/null +++ b/G09/Large_core/Atoms/vqz/H.g09_zmat @@ -0,0 +1,2 @@ +0,2 +H diff --git a/G09/Large_core/Atoms/vqz/H.inp b/G09/Large_core/Atoms/vqz/H.inp new file mode 100644 index 0000000..e457836 --- /dev/null +++ b/G09/Large_core/Atoms/vqz/H.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T) cc-pVQZ pop=full gfprint + +G2 + +0,2 +H + + diff --git a/G09/Large_core/Atoms/vqz/H.out b/G09/Large_core/Atoms/vqz/H.out new file mode 100644 index 0000000..bf7a53c --- /dev/null +++ b/G09/Large_core/Atoms/vqz/H.out @@ -0,0 +1,532 @@ + 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/42177/Gau-43840.inp" -scrdir="/mnt/beegfs/tmpdir/42177/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 43841. + + 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 + 29-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVQZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=2,11=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 Fri Mar 29 12:48:36 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 Fri Mar 29 12:48:36 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 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 Fri Mar 29 12:48:36 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (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 + 0.8264000000D+02 0.2295075779D-01 + 0.1241000000D+02 0.1755401181D+00 + 0.2824000000D+01 0.8647035510D+00 + Atom H1 Shell 2 S 1 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.7977000000D+00 0.1000000000D+01 + Atom H1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.2581000000D+00 0.1000000000D+01 + Atom H1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.8989000000D-01 0.1000000000D+01 + Atom H1 Shell 5 P 1 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.2292000000D+01 0.1000000000D+01 + Atom H1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.8380000000D+00 0.1000000000D+01 + Atom H1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.2920000000D+00 0.1000000000D+01 + Atom H1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.2062000000D+01 0.1000000000D+01 + Atom H1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 + 0.6620000000D+00 0.1000000000D+01 + Atom H1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000 + 0.1397000000D+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, 37 primitive gaussians, 35 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 Fri Mar 29 12:48:36 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= 1.32D-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 Fri Mar 29 12:48:36 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Mar 29 12:48:37 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+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=-0.462514463259709 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) + Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (EG) (T2G) (T2G) + (T2G) (EG) (T1U) (T1U) (T1U) (?A) (?A) (A2U) (?A) + (?A) (?A) (?A) (A1G) (T1U) (T1U) (T1U) (EG) (EG) + (T2G) (T2G) (T2G) + The electronic state of the initial guess is 2-A1G. + Leave Link 401 at Fri Mar 29 12:48:37 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=2079030. + 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=-0.495455813292184 + DIIS: error= 1.98D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.495455813292184 IErMin= 1 ErrMin= 1.98D-02 + ErrMax= 1.98D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-03 BMatP= 2.40D-03 + IDIUse=3 WtCom= 8.02D-01 WtEn= 1.98D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.434 Goal= None Shift= 0.000 + GapD= 0.434 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.17D-03 MaxDP=1.12D-01 OVMax= 9.90D-02 + + Cycle 2 Pass 1 IDiag 1: + E=-0.499867424817851 Delta-E= -0.004411611526 Rises=F Damp=F + DIIS: error= 3.92D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.499867424817851 IErMin= 2 ErrMin= 3.92D-03 + ErrMax= 3.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 2.40D-03 + IDIUse=3 WtCom= 9.61D-01 WtEn= 3.92D-02 + Coeff-Com: 0.322D-02 0.997D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.309D-02 0.997D+00 + Gap= 0.412 Goal= None Shift= 0.000 + RMSDP=7.59D-04 MaxDP=2.68D-02 DE=-4.41D-03 OVMax= 9.35D-03 + + Cycle 3 Pass 1 IDiag 1: + E=-0.499943349053807 Delta-E= -0.000075924236 Rises=F Damp=F + DIIS: error= 5.47D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.499943349053807 IErMin= 3 ErrMin= 5.47D-04 + ErrMax= 5.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-06 BMatP= 1.08D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.47D-03 + Coeff-Com: -0.202D-01 0.164D-01 0.100D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.201D-01 0.163D-01 0.100D+01 + Gap= 0.412 Goal= None Shift= 0.000 + RMSDP=9.72D-05 MaxDP=2.69D-03 DE=-7.59D-05 OVMax= 2.25D-03 + + Cycle 4 Pass 1 IDiag 1: + E=-0.499945557866533 Delta-E= -0.000002208813 Rises=F Damp=F + DIIS: error= 4.20D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.499945557866533 IErMin= 4 ErrMin= 4.20D-05 + ErrMax= 4.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-09 BMatP= 1.49D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.235D-02-0.743D-02-0.510D-01 0.106D+01 + Coeff: 0.235D-02-0.743D-02-0.510D-01 0.106D+01 + Gap= 0.412 Goal= None Shift= 0.000 + RMSDP=8.63D-06 MaxDP=2.73D-04 DE=-2.21D-06 OVMax= 1.57D-04 + + Cycle 5 Pass 1 IDiag 1: + E=-0.499945568478928 Delta-E= -0.000000010612 Rises=F Damp=F + DIIS: error= 2.62D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.499945568478928 IErMin= 5 ErrMin= 2.62D-06 + ErrMax= 2.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-11 BMatP= 7.99D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.420D-06 0.149D-04-0.311D-02 0.527D-01 0.950D+00 + Coeff: 0.420D-06 0.149D-04-0.311D-02 0.527D-01 0.950D+00 + Gap= 0.412 Goal= None Shift= 0.000 + RMSDP=7.35D-07 MaxDP=2.23D-05 DE=-1.06D-08 OVMax= 1.47D-05 + + Cycle 6 Pass 1 IDiag 1: + E=-0.499945568582988 Delta-E= -0.000000000104 Rises=F Damp=F + DIIS: error= 1.06D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin=-0.499945568582988 IErMin= 6 ErrMin= 1.06D-09 + ErrMax= 1.06D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-18 BMatP= 5.12D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.135D-09-0.622D-08-0.458D-07 0.362D-06 0.407D-03 0.100D+01 + Coeff: -0.135D-09-0.622D-08-0.458D-07 0.362D-06 0.407D-03 0.100D+01 + Gap= 0.412 Goal= None Shift= 0.000 + RMSDP=2.96D-10 MaxDP=8.99D-09 DE=-1.04D-10 OVMax= 5.86D-09 + + SCF Done: E(ROHF) = -0.499945568583 A.U. after 6 cycles + NFock= 6 Conv=0.30D-09 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 4.999447883225D-01 PE=-9.998903569055D-01 EE= 0.000000000000D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Fri Mar 29 12:48:38 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= 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 30 + NBasis= 30 NAE= 1 NBE= 0 NFC= 0 NFV= 0 + NROrb= 30 NOA= 1 NOB= 0 NVA= 29 NVB= 30 + *** There is no correlation energy for this system *** + Singles contribution to E2= -0.2923426524D-24 + Leave Link 801 at Fri Mar 29 12:48:39 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= 1 LenV= 33326122 + LASXX= 1695 LTotXX= 1695 LenRXX= 1695 + LTotAB= 1996 MaxLAS= 18900 LenRXY= 18900 + NonZer= 21420 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 741491 + 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 = -0.2923426524D-24 EUMP2 = -0.49994556858299D+00 + Leave Link 804 at Fri Mar 29 12:48:39 2019, MaxMem= 33554432 cpu: 0.2 + (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=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= 139831669486960 + + + 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 4357701 4325376 5177344 4194304 4128768 4194441 + End 4390912 4355064 6160384 4194441 4128859 4195999 + End1 4390912 4355064 6160384 4194441 4128859 4195999 + Wr Pntr 4357701 4325376 5177344 4194304 4128768 4195999 + Rd Pntr 4357853 4325376 5177344 4194441 4128859 4195999 + Length 33211 29688 983040 137 91 1558 + + Number 16 25 30 110 201 203 + Base 4128859 3997696 4915200 4063232 4194304 4128768 + End 4130764 3997725 4915229 4063261 4195999 4147668 + End1 4130764 4063232 4980736 4128768 4259840 4194304 + Wr Pntr 4128859 3997696 4915229 4063232 4194304 4128768 + Rd Pntr 4130764 3997725 4915229 4063232 4194304 4128768 + Length 1905 29 29 29 1695 18900 + + 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 4654856 4719492 1376294 1245203 1900546 + End1 4653056 4718592 4784128 1441792 1310720 1966080 + Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544 + Rd Pntr 4587580 4653056 4718592 1376256 1245184 1900544 + Length 60 1800 900 38 19 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 4357236 2097152 1310720 1769472 1835008 2031616 + End 4357701 2097204 1310728 1769992 1835600 2031706 + End1 4357701 2162688 1376256 1835008 1900544 2097152 + Wr Pntr 4357236 2097152 1310720 1769472 1835008 2031616 + Rd Pntr 4357236 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 4522044 2293957 4357236 1704140 1114153 + End1 3342336 4587520 2359296 4357236 1769472 1179648 + Wr Pntr 3276800 4521984 2293760 4355064 1703936 1114112 + Rd Pntr 3276800 4521984 2293760 4357236 1703936 1114112 + Length 60 60 197 2172 204 41 + + Number 685 694 695 698 752 760 + Base 2883584 4784128 2359296 1572864 4849664 4259840 + End 2884484 4784188 2359355 1572870 4849671 4261640 + End1 2949120 4849664 2424832 1638400 4915200 4325376 + Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840 + Rd Pntr 2883584 4784128 2359296 1572864 4849671 4259840 + Length 900 60 59 6 7 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 5046301 + End1 5111808 + Wr Pntr 5046301 + Rd Pntr 5046301 + Length 29 + + + 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 68928 65536 65766 67998 68463 65826 + End 131072 65566 65826 68463 68928 67998 + End1 131072 65566 65826 68463 68928 67998 + Wr Pntr 68928 65536 65766 67998 68463 65826 + Rd Pntr 68928 65536 65766 67998 68463 65826 + Length 62144 30 60 465 465 2172 + + 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/Large_core/Atoms/vqz/Li.g09_zmat b/G09/Large_core/Atoms/vqz/Li.g09_zmat new file mode 100644 index 0000000..e965a72 --- /dev/null +++ b/G09/Large_core/Atoms/vqz/Li.g09_zmat @@ -0,0 +1,2 @@ +0,2 +Li diff --git a/G09/Large_core/Atoms/vqz/Li.inp b/G09/Large_core/Atoms/vqz/Li.inp new file mode 100644 index 0000000..084051b --- /dev/null +++ b/G09/Large_core/Atoms/vqz/Li.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T) cc-pVQZ pop=full gfprint + +G2 + +0,2 +Li + + diff --git a/G09/Large_core/Atoms/vqz/Li.out b/G09/Large_core/Atoms/vqz/Li.out new file mode 100644 index 0000000..94e5113 --- /dev/null +++ b/G09/Large_core/Atoms/vqz/Li.out @@ -0,0 +1,605 @@ + 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/42177/Gau-43842.inp" -scrdir="/mnt/beegfs/tmpdir/42177/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 43843. + + 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 + 29-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVQZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=2,11=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 Fri Mar 29 12:48:40 2019, MaxMem= 0 cpu: 0.0 + (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 Fri Mar 29 12:48:40 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 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 Fri Mar 29 12:48:40 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 33 were deleted. + AO basis set (Overlap normalization): + Atom Li1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.6601000000D+04 0.1534963359D-03 + 0.9897000000D+03 0.1189919425D-02 + 0.2257000000D+03 0.6164086158D-02 + 0.6429000000D+02 0.2499566437D-01 + 0.2118000000D+02 0.8150865025D-01 + 0.7724000000D+01 0.2084700247D+00 + 0.3003000000D+01 0.3876405408D+00 + 0.1212000000D+01 0.4220990342D+00 + Atom Li1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.6429000000D+02 -0.9040079530D-04 + 0.2118000000D+02 -0.1929584503D-02 + 0.7724000000D+01 -0.1208533263D-01 + 0.3003000000D+01 -0.6395278008D-01 + 0.1212000000D+01 -0.2564906978D+00 + 0.4930000000D+00 -0.7197275438D+00 + Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.9515000000D-01 0.1000000000D+01 + Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.4791000000D-01 0.1000000000D+01 + Atom Li1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.2220000000D-01 0.1000000000D+01 + Atom Li1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.6250000000D+01 0.3647646386D-01 + 0.1370000000D+01 0.2079632160D+00 + 0.3672000000D+00 0.8516629861D+00 + Atom Li1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.1192000000D+00 0.1000000000D+01 + Atom Li1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.4474000000D-01 0.1000000000D+01 + Atom Li1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.1795000000D-01 0.1000000000D+01 + Atom Li1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.3440000000D+00 0.1000000000D+01 + Atom Li1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.1530000000D+00 0.1000000000D+01 + Atom Li1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000 + 0.6800000000D-01 0.1000000000D+01 + Atom Li1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000 + 0.2460000000D+00 0.1000000000D+01 + Atom Li1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000 + 0.1292000000D+00 0.1000000000D+01 + Atom Li1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.000000000000 + 0.2380000000D+00 0.1000000000D+01 + There are 20 symmetry adapted cartesian basis functions of AG symmetry. + There are 6 symmetry adapted cartesian basis functions of B1G symmetry. + There are 6 symmetry adapted cartesian basis functions of B2G symmetry. + There are 6 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 10 symmetry adapted cartesian basis functions of B1U symmetry. + There are 10 symmetry adapted cartesian basis functions of B2U symmetry. + There are 10 symmetry adapted cartesian basis functions of B3U symmetry. + There are 14 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of B1G symmetry. + There are 5 symmetry adapted basis functions of B2G symmetry. + There are 5 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 8 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. + 55 basis functions, 88 primitive gaussians, 70 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 Fri Mar 29 12:48:40 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. + NBasis= 55 RedAO= T EigKep= 3.36D-02 NBF= 14 5 5 5 2 8 8 8 + NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 14 5 5 5 2 8 8 8 + Leave Link 302 at Fri Mar 29 12:48:41 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Mar 29 12:48:41 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.80D-02 ExpMax= 6.60D+03 ExpMxC= 6.43D+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= -7.38813887455993 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) + (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T1G) + (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G) + (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (A1G) + The electronic state of the initial guess is 2-A1G. + Leave Link 401 at Fri Mar 29 12:48:41 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. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=5757962. + IVT= 34895 IEndB= 34895 NGot= 33554432 MDV= 33204941 + LenX= 33204941 LenY= 33199600 + 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= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -7.42914043472551 + DIIS: error= 2.20D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -7.42914043472551 IErMin= 1 ErrMin= 2.20D-02 + ErrMax= 2.20D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-03 BMatP= 5.76D-03 + IDIUse=3 WtCom= 7.80D-01 WtEn= 2.20D-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=1.32D-03 MaxDP=3.35D-02 OVMax= 1.64D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -7.43082377350320 Delta-E= -0.001683338778 Rises=F Damp=T + DIIS: error= 1.14D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -7.43082377350320 IErMin= 2 ErrMin= 1.14D-02 + ErrMax= 1.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-03 BMatP= 5.76D-03 + IDIUse=3 WtCom= 8.86D-01 WtEn= 1.14D-01 + Coeff-Com: -0.113D+01 0.213D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.100D+01 0.200D+01 + Gap= 0.079 Goal= None Shift= 0.000 + RMSDP=1.14D-03 MaxDP=4.91D-02 DE=-1.68D-03 OVMax= 1.72D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -7.43266091752588 Delta-E= -0.001837144023 Rises=F Damp=F + DIIS: error= 7.54D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -7.43266091752588 IErMin= 3 ErrMin= 7.54D-04 + ErrMax= 7.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-06 BMatP= 1.63D-03 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.54D-03 + Coeff-Com: -0.453D+00 0.838D+00 0.615D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.450D+00 0.832D+00 0.618D+00 + Gap= 0.079 Goal= None Shift= 0.000 + RMSDP=5.40D-04 MaxDP=3.29D-02 DE=-1.84D-03 OVMax= 9.76D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -7.43269053717875 Delta-E= -0.000029619653 Rises=F Damp=F + DIIS: error= 2.72D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -7.43269053717875 IErMin= 4 ErrMin= 2.72D-04 + ErrMax= 2.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-07 BMatP= 6.01D-06 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.72D-03 + Coeff-Com: -0.629D-01 0.120D+00-0.419D+00 0.136D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.627D-01 0.119D+00-0.418D+00 0.136D+01 + Gap= 0.079 Goal= None Shift= 0.000 + RMSDP=1.67D-04 MaxDP=8.92D-03 DE=-2.96D-05 OVMax= 4.41D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -7.43269496273782 Delta-E= -0.000004425559 Rises=F Damp=F + DIIS: error= 5.13D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -7.43269496273782 IErMin= 5 ErrMin= 5.13D-05 + ErrMax= 5.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-08 BMatP= 8.16D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.144D-01 0.274D-01 0.256D-01-0.258D+00 0.122D+01 + Coeff: -0.144D-01 0.274D-01 0.256D-01-0.258D+00 0.122D+01 + Gap= 0.079 Goal= None Shift= 0.000 + RMSDP=2.76D-05 MaxDP=1.27D-03 DE=-4.43D-06 OVMax= 8.52D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -7.43269512265423 Delta-E= -0.000000159916 Rises=F Damp=F + DIIS: error= 9.56D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -7.43269512265423 IErMin= 6 ErrMin= 9.56D-06 + ErrMax= 9.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-10 BMatP= 2.63D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.601D-03 0.112D-02-0.287D-02-0.986D-02-0.107D+00 0.112D+01 + Coeff: -0.601D-03 0.112D-02-0.287D-02-0.986D-02-0.107D+00 0.112D+01 + Gap= 0.079 Goal= None Shift= 0.000 + RMSDP=7.04D-06 MaxDP=3.72D-04 DE=-1.60D-07 OVMax= 1.88D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -7.43269512829637 Delta-E= -0.000000005642 Rises=F Damp=F + DIIS: error= 3.49D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -7.43269512829637 IErMin= 7 ErrMin= 3.49D-07 + ErrMax= 3.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-12 BMatP= 9.00D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.381D-04 0.716D-04 0.222D-03-0.591D-03 0.751D-02-0.776D-01 + Coeff-Com: 0.107D+01 + Coeff: -0.381D-04 0.716D-04 0.222D-03-0.591D-03 0.751D-02-0.776D-01 + Coeff: 0.107D+01 + Gap= 0.079 Goal= None Shift= 0.000 + RMSDP=2.49D-07 MaxDP=1.30D-05 DE=-5.64D-09 OVMax= 6.80D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -7.43269512830422 Delta-E= -0.000000000008 Rises=F Damp=F + DIIS: error= 2.39D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -7.43269512830422 IErMin= 8 ErrMin= 2.39D-08 + ErrMax= 2.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-15 BMatP= 1.29D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.217D-06-0.275D-06-0.288D-05 0.245D-04 0.183D-03-0.211D-02 + Coeff-Com: -0.593D-01 0.106D+01 + Coeff: 0.217D-06-0.275D-06-0.288D-05 0.245D-04 0.183D-03-0.211D-02 + Coeff: -0.593D-01 0.106D+01 + Gap= 0.079 Goal= None Shift= 0.000 + RMSDP=2.09D-08 MaxDP=1.15D-06 DE=-7.85D-12 OVMax= 5.31D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -7.43269512830426 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 9.98D-11 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -7.43269512830426 IErMin= 9 ErrMin= 9.98D-11 + ErrMax= 9.98D-11 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-20 BMatP= 6.34D-15 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.275D-08-0.395D-08 0.109D-06-0.756D-06 0.445D-05-0.326D-04 + Coeff-Com: 0.840D-03-0.109D-03 0.999D+00 + Coeff: 0.275D-08-0.395D-08 0.109D-06-0.756D-06 0.445D-05-0.326D-04 + Coeff: 0.840D-03-0.109D-03 0.999D+00 + Gap= 0.079 Goal= None Shift= 0.000 + RMSDP=6.72D-11 MaxDP=3.39D-09 DE=-4.09D-14 OVMax= 1.90D-09 + + SCF Done: E(ROHF) = -7.43269512830 A.U. after 9 cycles + NFock= 9 Conv=0.67D-10 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 7.432714474867D+00 PE=-1.714636070283D+01 EE= 2.280951099658D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Fri Mar 29 12:48:43 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= 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= 1.80D-02 ExpMax= 6.60D+03 ExpMxC= 6.43D+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 6.85D-04 + Largest core mixing into a valence orbital is 2.51D-04 + Range of M.O.s used for correlation: 2 55 + NBasis= 55 NAE= 2 NBE= 1 NFC= 1 NFV= 0 + NROrb= 54 NOA= 1 NOB= 0 NVA= 53 NVB= 54 + *** There is no correlation energy for this system *** + Singles contribution to E2= -0.3185073827D-10 + Leave Link 801 at Fri Mar 29 12:48:45 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= 1 LenV= 33218956 + LASXX= 9814 LTotXX= 9814 LenRXX= 9814 + LTotAB= 10709 MaxLAS= 134190 LenRXY= 134190 + NonZer= 147798 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 864900 + 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 = -0.3185073827D-10 EUMP2 = -0.74326951283361D+01 + Leave Link 804 at Fri Mar 29 12:48:46 2019, MaxMem= 33554432 cpu: 1.3 + (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=5706150. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1540 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= 140230298843032 + + + dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536 + defal = F LstWrd = 6356992 FType=2 FMxFil=10000 + + Number 0 0 0 5 7 15 + Base 4428773 4390912 5308416 4128768 4915200 4129183 + End 4456448 4420639 6356992 4129183 4915447 4138582 + End1 4456448 4420639 6356992 4129183 4915447 4138582 + Wr Pntr 4428773 4390912 5308416 4128768 4915200 4138582 + Rd Pntr 4429213 4390912 5308416 4129183 4915447 4138582 + Length 27675 29727 1048576 415 247 9399 + + Number 16 25 30 110 201 203 + Base 4915447 3997696 4194304 4063232 4128768 4915200 + End 4925909 3997749 4194357 4063285 4138582 5049390 + End1 4925909 4063232 4259840 4128768 4194304 5111808 + Wr Pntr 4915447 3997696 4194357 4063232 4128768 4915200 + Rd Pntr 4925909 3997749 4194357 4063232 4128768 4915200 + Length 10462 53 53 53 9814 134190 + + Number 501 502 503 507 508 514 + Base 458752 720896 983040 1048576 2621440 2818048 + End 459752 725083 983044 1048598 2621470 2819588 + 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 4187 4 22 30 1540 + + Number 515 516 517 518 520 521 + Base 2752512 2686976 3014656 2949120 2424832 1638400 + End 2758672 2691596 3014711 2953740 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 6160 4620 55 4620 10 35 + + Number 522 523 524 526 528 530 + Base 3145728 3080192 3342336 3407872 3473408 3538944 + End 3145838 3080302 3345361 3410897 3474948 3540484 + End1 3211264 3145728 3407872 3473408 3538944 3604480 + Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944 + Rd Pntr 3145838 3080192 3342336 3407872 3473408 3538944 + Length 110 110 3025 3025 1540 1540 + + Number 532 534 536 538 540 545 + Base 3735552 3211264 3801088 3866624 3932160 4456448 + End 3737092 3212804 3802628 3868164 3935185 4456476 + End1 3801088 3276800 3866624 3932160 3997696 4521984 + Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448 + Rd Pntr 3735552 3211264 3802628 3868164 3932160 4456448 + Length 1540 1540 1540 1540 3025 28 + + Number 547 548 549 551 552 559 + Base 4587520 4653056 4718592 1376256 1245184 1900544 + End 4587630 4658996 4721508 1376294 1245205 1900546 + End1 4653056 4718592 4784128 1441792 1310720 1966080 + Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544 + Rd Pntr 4587628 4653056 4718592 1376256 1245184 1900544 + Length 110 5940 2916 38 21 2 + + Number 561 562 563 564 565 569 + Base 1441792 1179648 3604480 3670016 2162688 4325376 + End 1441793 1185754 3604535 3670071 2163408 4325378 + End1 1507328 1245184 3670016 3735552 2228224 4390912 + Wr Pntr 1441792 1179648 3604480 3670016 2162688 4325376 + Rd Pntr 1441792 1179648 3604480 3670016 2162688 4325376 + Length 1 6106 55 55 720 2 + + Number 571 577 579 580 581 582 + Base 4427233 2097152 1310720 1769472 1835008 2031616 + End 4428773 2097204 1310728 1770472 1836080 2031781 + End1 4428773 2162688 1376256 1835008 1900544 2097152 + Wr Pntr 4427233 2097152 1310720 1769472 1835008 2031616 + Rd Pntr 4427233 2097152 1310720 1769472 1835008 2031616 + Length 1540 52 8 1000 1072 165 + + Number 583 584 598 600 603 605 + Base 1966080 2228224 786432 5242880 2490368 2555904 + End 1966082 2228230 786434 5243950 2490369 2555905 + End1 2031616 2293760 851968 5308416 2555904 2621440 + Wr Pntr 1966080 2228224 786432 5242880 2490368 2555904 + Rd Pntr 1966080 2228224 786432 5242880 2490368 2555904 + Length 2 6 2 1070 1 1 + + Number 606 607 619 634 670 674 + Base 3276800 4521984 2293760 4420639 1703936 1114112 + End 3276910 4522092 2293957 4427233 1704262 1114153 + End1 3342336 4587520 2359296 4427233 1769472 1179648 + Wr Pntr 3276800 4521984 2293760 4420639 1703936 1114112 + Rd Pntr 3276800 4521984 2293760 4427233 1703936 1114112 + Length 110 108 197 6594 326 41 + + Number 685 694 695 698 752 760 + Base 2883584 4784128 2359296 1572864 4849664 4259840 + End 2886609 4784236 2359355 1572870 4849676 4265890 + End1 2949120 4849664 2424832 1638400 4915200 4325376 + Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840 + Rd Pntr 2883584 4784128 2359296 1572864 4849676 4259840 + Length 3025 108 59 6 12 6050 + + 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 5111808 + End 327700 196808 262236 131272 954472 5111879 + End1 393216 262144 327680 196608 983040 5177344 + Wr Pntr 327680 196608 262144 131272 851968 5111808 + Rd Pntr 327680 196608 262144 131272 851968 5111808 + Length 20 200 92 200 102504 71 + + Number 2999 + Base 5177344 + End 5177397 + End1 5242880 + Wr Pntr 5177397 + Rd Pntr 5177397 + Length 53 + + + 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 75550 65536 65766 72470 74010 65876 + End 131072 65566 65876 74010 75550 72470 + End1 131072 65566 65876 74010 75550 72470 + Wr Pntr 75550 65536 65766 72470 74010 65876 + Rd Pntr 75550 65536 65766 72470 74010 65876 + Length 55522 30 110 1540 1540 6594 + + 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/Large_core/Atoms/vqz/Mg.g09_zmat b/G09/Large_core/Atoms/vqz/Mg.g09_zmat new file mode 100644 index 0000000..2d715bb --- /dev/null +++ b/G09/Large_core/Atoms/vqz/Mg.g09_zmat @@ -0,0 +1,2 @@ +0,1 +Mg diff --git a/G09/Large_core/Atoms/vqz/Mg.inp b/G09/Large_core/Atoms/vqz/Mg.inp new file mode 100644 index 0000000..35ebc7c --- /dev/null +++ b/G09/Large_core/Atoms/vqz/Mg.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T) cc-pVQZ pop=full gfprint + +G2 + +0,1 +Mg + + diff --git a/G09/Large_core/Atoms/vqz/Mg.out b/G09/Large_core/Atoms/vqz/Mg.out new file mode 100644 index 0000000..1198ff3 --- /dev/null +++ b/G09/Large_core/Atoms/vqz/Mg.out @@ -0,0 +1,2735 @@ + 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/42177/Gau-43844.inp" -scrdir="/mnt/beegfs/tmpdir/42177/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 43845. + + 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 + 29-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVQZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=2,11=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 Fri Mar 29 12:48:48 2019, MaxMem= 0 cpu: 0.0 + (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 Fri Mar 29 12:48:48 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 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 Fri Mar 29 12:48:48 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 16 primitive shells out of 69 were deleted. + AO basis set (Overlap normalization): + Atom Mg1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.3276000000D+06 0.3094645085D-04 + 0.4905000000D+05 0.2408432214D-03 + 0.1115000000D+05 0.1266008491D-02 + 0.3152000000D+04 0.5331116901D-02 + 0.1025000000D+04 0.1906771610D-01 + 0.3688000000D+03 0.5877591840D-01 + 0.1432000000D+03 0.1513616746D+00 + 0.5896000000D+02 0.3004785585D+00 + 0.2540000000D+02 0.3806106749D+00 + 0.1115000000D+02 0.2131135696D+00 + 0.4004000000D+01 0.2432487811D-01 + Atom Mg1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.3152000000D+04 0.4981745837D-05 + 0.1025000000D+04 -0.1084242604D-03 + 0.3688000000D+03 -0.7029337281D-03 + 0.1432000000D+03 -0.6258399454D-02 + 0.5896000000D+02 -0.2819860231D-01 + 0.2540000000D+02 -0.1051657802D+00 + 0.1115000000D+02 -0.1094347137D+00 + 0.4004000000D+01 0.3652587646D+00 + 0.1701000000D+01 0.7711177920D+00 + Atom Mg1 Shell 3 S 6 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.5896000000D+02 0.1824481055D-03 + 0.2540000000D+02 0.1569676787D-02 + 0.1115000000D+02 0.4245389472D-02 + 0.4004000000D+01 -0.2797585976D-01 + 0.1701000000D+01 -0.2168979295D+00 + 0.7060000000D+00 -0.7885813220D+00 + Atom Mg1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.1410000000D+00 0.1000000000D+01 + Atom Mg1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.6808000000D-01 0.1000000000D+01 + Atom Mg1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.3063000000D-01 0.1000000000D+01 + Atom Mg1 Shell 7 P 8 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.5396000000D+03 0.8325540532D-03 + 0.1279000000D+03 0.6880001035D-02 + 0.4102000000D+02 0.3372489015D-01 + 0.1525000000D+02 0.1141551485D+00 + 0.6166000000D+01 0.2588807792D+00 + 0.2561000000D+01 0.3839963915D+00 + 0.1060000000D+01 0.3336653644D+00 + 0.4176000000D+00 0.1096325847D+00 + Atom Mg1 Shell 8 P 7 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 + 0.4102000000D+02 -0.2762243333D-03 + 0.1525000000D+02 -0.4135374084D-02 + 0.6166000000D+01 -0.1644726050D-01 + 0.2561000000D+01 -0.3928125761D-01 + 0.1060000000D+01 -0.1044711685D+00 + 0.4176000000D+00 -0.7611105328D-01 + 0.2690000000D+00 0.1133181632D+01 + Atom Mg1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 + 0.1223000000D+00 0.1000000000D+01 + Atom Mg1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.5476000000D-01 0.1000000000D+01 + Atom Mg1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 + 0.2388000000D-01 0.1000000000D+01 + Atom Mg1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000 + 0.1060000000D+00 0.1000000000D+01 + Atom Mg1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000 + 0.1944000000D+00 0.1000000000D+01 + Atom Mg1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000 + 0.3570000000D+00 0.1000000000D+01 + Atom Mg1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000 + 0.1810000000D+00 0.1000000000D+01 + Atom Mg1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.000000000000 + 0.3590000000D+00 0.1000000000D+01 + Atom Mg1 Shell 17 G 1 bf 51 - 59 0.000000000000 0.000000000000 0.000000000000 + 0.3070000000D+00 0.1000000000D+01 + There are 21 symmetry adapted cartesian basis functions of AG symmetry. + There are 6 symmetry adapted cartesian basis functions of B1G symmetry. + There are 6 symmetry adapted cartesian basis functions of B2G symmetry. + There are 6 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 11 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 15 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of B1G symmetry. + There are 5 symmetry adapted basis functions of B2G symmetry. + There are 5 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 9 symmetry adapted basis functions of B1U symmetry. + There are 9 symmetry adapted basis functions of B2U symmetry. + There are 9 symmetry adapted basis functions of B3U symmetry. + 59 basis functions, 136 primitive gaussians, 74 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 Fri Mar 29 12:48:48 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= 59 RedAO= T EigKep= 3.38D-02 NBF= 15 5 5 5 2 9 9 9 + NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 15 5 5 5 2 9 9 9 + Leave Link 302 at Fri Mar 29 12:48:48 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Mar 29 12:48:48 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.39D-02 ExpMax= 3.28D+05 ExpMxC= 1.03D+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= -199.343682896205 + 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) (A1G) + (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (T1G) (T1G) (T1G) (T2G) + (T2G) (T2G) (EG) (EG) (A1G) (T2U) (T2U) (T2U) + (A2U) (T1U) (T1U) (T1U) (A1G) + The electronic state of the initial guess is 1-A1G. + Leave Link 401 at Fri Mar 29 12:48:49 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=6166243. + IVT= 36771 IEndB= 36771 NGot= 33554432 MDV= 33102763 + LenX= 33102763 LenY= 33096846 + 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= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -199.596674193341 + DIIS: error= 8.16D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -199.596674193341 IErMin= 1 ErrMin= 8.16D-02 + ErrMax= 8.16D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-02 BMatP= 6.12D-02 + IDIUse=3 WtCom= 1.84D-01 WtEn= 8.16D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.304 Goal= None Shift= 0.000 + GapD= 0.304 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.85D-03 MaxDP=4.98D-02 OVMax= 2.40D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -199.605532567429 Delta-E= -0.008858374088 Rises=F Damp=T + DIIS: error= 3.90D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -199.605532567429 IErMin= 2 ErrMin= 3.90D-02 + ErrMax= 3.90D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-02 BMatP= 6.12D-02 + IDIUse=3 WtCom= 6.10D-01 WtEn= 3.90D-01 + Coeff-Com: -0.910D+00 0.191D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.556D+00 0.156D+01 + Gap= 0.282 Goal= None Shift= 0.000 + RMSDP=1.35D-03 MaxDP=2.40D-02 DE=-8.86D-03 OVMax= 8.34D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -199.614203982794 Delta-E= -0.008671415365 Rises=F Damp=F + DIIS: error= 9.79D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -199.614203982794 IErMin= 3 ErrMin= 9.79D-04 + ErrMax= 9.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-05 BMatP= 1.41D-02 + IDIUse=3 WtCom= 9.90D-01 WtEn= 9.79D-03 + Coeff-Com: 0.249D+00-0.514D+00 0.126D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.247D+00-0.509D+00 0.126D+01 + Gap= 0.282 Goal= None Shift= 0.000 + RMSDP=2.18D-04 MaxDP=6.72D-03 DE=-8.67D-03 OVMax= 4.71D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -199.614232145888 Delta-E= -0.000028163094 Rises=F Damp=F + DIIS: error= 1.13D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -199.614232145888 IErMin= 4 ErrMin= 1.13D-04 + ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-07 BMatP= 1.44D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 + Coeff-Com: -0.570D-01 0.117D+00-0.318D+00 0.126D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.569D-01 0.117D+00-0.318D+00 0.126D+01 + Gap= 0.282 Goal= None Shift= 0.000 + RMSDP=3.45D-05 MaxDP=9.23D-04 DE=-2.82D-05 OVMax= 9.47D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -199.614232878005 Delta-E= -0.000000732117 Rises=F Damp=F + DIIS: error= 1.30D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -199.614232878005 IErMin= 5 ErrMin= 1.30D-05 + ErrMax= 1.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 1.90D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.742D-02-0.151D-01 0.425D-01-0.235D+00 0.120D+01 + Coeff: 0.742D-02-0.151D-01 0.425D-01-0.235D+00 0.120D+01 + Gap= 0.282 Goal= None Shift= 0.000 + RMSDP=8.35D-06 MaxDP=3.53D-04 DE=-7.32D-07 OVMax= 1.31D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -199.614232888544 Delta-E= -0.000000010539 Rises=F Damp=F + DIIS: error= 1.52D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -199.614232888544 IErMin= 6 ErrMin= 1.52D-06 + ErrMax= 1.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-11 BMatP= 1.88D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.191D-02 0.389D-02-0.106D-01 0.653D-01-0.391D+00 0.133D+01 + Coeff: -0.191D-02 0.389D-02-0.106D-01 0.653D-01-0.391D+00 0.133D+01 + Gap= 0.282 Goal= None Shift= 0.000 + RMSDP=2.19D-06 MaxDP=1.02D-04 DE=-1.05D-08 OVMax= 2.00D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -199.614232888784 Delta-E= -0.000000000240 Rises=F Damp=F + DIIS: error= 1.62D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -199.614232888784 IErMin= 7 ErrMin= 1.62D-07 + ErrMax= 1.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-13 BMatP= 3.56D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.166D-03-0.338D-03 0.881D-03-0.596D-02 0.290D-01-0.145D+00 + Coeff-Com: 0.112D+01 + Coeff: 0.166D-03-0.338D-03 0.881D-03-0.596D-02 0.290D-01-0.145D+00 + Coeff: 0.112D+01 + Gap= 0.282 Goal= None Shift= 0.000 + RMSDP=1.36D-07 MaxDP=5.75D-06 DE=-2.40D-10 OVMax= 2.08D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -199.614232888786 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.01D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -199.614232888786 IErMin= 8 ErrMin= 1.01D-08 + ErrMax= 1.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-15 BMatP= 2.46D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.414D-05-0.855D-05 0.303D-04-0.189D-03 0.169D-02-0.366D-02 + Coeff-Com: -0.373D-01 0.104D+01 + Coeff: 0.414D-05-0.855D-05 0.303D-04-0.189D-03 0.169D-02-0.366D-02 + Coeff: -0.373D-01 0.104D+01 + Gap= 0.282 Goal= None Shift= 0.000 + RMSDP=5.48D-10 MaxDP=1.61D-08 DE=-2.19D-12 OVMax= 6.61D-09 + + SCF Done: E(ROHF) = -199.614232889 A.U. after 8 cycles + NFock= 8 Conv=0.55D-09 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.996132465477D+02 PE=-4.790435516758D+02 EE= 7.981607223934D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Mar 29 12:48:51 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= 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= 2.39D-02 ExpMax= 3.28D+05 ExpMxC= 1.03D+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 2.98D-04 + Largest core mixing into a valence orbital is 9.76D-05 + Largest valence mixing into a core orbital is 2.98D-04 + Largest core mixing into a valence orbital is 9.76D-05 + Range of M.O.s used for correlation: 6 59 + NBasis= 59 NAE= 6 NBE= 6 NFC= 5 NFV= 0 + NROrb= 54 NOA= 1 NOB= 1 NVA= 53 NVB= 53 + Singles contribution to E2= -0.6169656323D-19 + Leave Link 801 at Fri Mar 29 12:48:52 2019, MaxMem= 33554432 cpu: 0.9 + (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= 33192856 + LASXX= 9814 LTotXX= 9814 LenRXX= 9814 + LTotAB= 10709 MaxLAS= 149850 LenRXY= 149850 + NonZer= 163620 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 880560 + 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= 33192856 + LASXX= 9814 LTotXX= 9814 LenRXX= 9814 + LTotAB= 10269 MaxLAS= 149850 LenRXY= 149850 + NonZer= 163620 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 880560 + 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 = 0.2799395652D-01 E2= -0.2431878817D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1013900368D+01 + E2 = -0.2431878817D-01 EUMP2 = -0.19963855167696D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.19961423289D+03 E(PMP2)= -0.19963855168D+03 + Leave Link 804 at Fri Mar 29 12:48:56 2019, MaxMem= 33554432 cpu: 4.3 + (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=6087891. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1770 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)= 0.59283122D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.5293203D-03 conv= 1.00D-05. + RLE energy= -0.0236565478 + E3= -0.52475331D-02 EROMP3= -0.19964379921D+03 + E4(SDQ)= -0.23898336D-02 ROMP4(SDQ)= -0.19964618904D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.23638009E-01 E(Corr)= -199.63787090 + NORM(A)= 0.10130597D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.2488089D-02 conv= 1.00D-05. + RLE energy= -0.0238758098 + DE(Corr)= -0.28722424E-01 E(CORR)= -199.64295531 Delta=-5.08D-03 + NORM(A)= 0.10133982D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.1170701D-02 conv= 1.00D-05. + RLE energy= -0.0039784321 + DE(Corr)= -0.28838136E-01 E(CORR)= -199.64307102 Delta=-1.16D-04 + NORM(A)= 0.10117130D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.6952176D-01 conv= 1.00D-05. + RLE energy= -0.0274250517 + DE(Corr)= -0.18158563E-01 E(CORR)= -199.63239145 Delta= 1.07D-02 + NORM(A)= 0.10198568D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.9992379D-02 conv= 1.00D-05. + RLE energy= -0.0339099028 + DE(Corr)= -0.30655056E-01 E(CORR)= -199.64488794 Delta=-1.25D-02 + NORM(A)= 0.10366223D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.9601765D-04 conv= 1.00D-05. + RLE energy= -0.0338101688 + DE(Corr)= -0.33906896E-01 E(CORR)= -199.64813979 Delta=-3.25D-03 + NORM(A)= 0.10362956D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.0907491D-04 conv= 1.00D-05. + RLE energy= -0.0339276513 + DE(Corr)= -0.33868358E-01 E(CORR)= -199.64810125 Delta= 3.85D-05 + NORM(A)= 0.10366599D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.4964485D-05 conv= 1.00D-05. + RLE energy= -0.0339245097 + DE(Corr)= -0.33923639E-01 E(CORR)= -199.64815653 Delta=-5.53D-05 + NORM(A)= 0.10366494D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.9835709D-05 conv= 1.00D-05. + RLE energy= -0.0339198929 + DE(Corr)= -0.33922067E-01 E(CORR)= -199.64815496 Delta= 1.57D-06 + NORM(A)= 0.10366352D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.1369609D-06 conv= 1.00D-05. + RLE energy= -0.0339199385 + DE(Corr)= -0.33919916E-01 E(CORR)= -199.64815280 Delta= 2.15D-06 + NORM(A)= 0.10366354D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.4851415D-07 conv= 1.00D-05. + RLE energy= -0.0339199408 + DE(Corr)= -0.33919944E-01 E(CORR)= -199.64815283 Delta=-2.77D-08 + NORM(A)= 0.10366354D+01 + CI/CC converged in 11 iterations to DelEn=-2.77D-08 Conv= 1.00D-07 ErrA1= 3.49D-07 Conv= 1.00D-05 + Largest amplitude= 6.97D-02 + Time for triples= 0.00 seconds. + T4(CCSD)= 0.00000000D+00 + T5(CCSD)= 0.00000000D+00 + CCSD(T)= -0.19964815283D+03 + Discarding MO integrals. + Leave Link 913 at Fri Mar 29 12:49:17 2019, MaxMem= 33554432 cpu: 2.7 + (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) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) + (T2G) (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (A1G) + (?A) (?A) (A2U) (?A) (?A) (?A) (?A) (T2G) (T2G) + (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (?B) (?B) + (T2G) (?B) (?B) (?B) (T2G) (?B) (EG) (T2G) (T2G) + (EG) (T2G) (?A) (A2U) (?A) (?A) (?A) (?A) (?A) + (A1G) + The electronic state is 1-A1G. + Alpha occ. eigenvalues -- -49.03175 -3.76771 -2.28219 -2.28219 -2.28219 + Alpha occ. eigenvalues -- -0.25305 + Alpha virt. eigenvalues -- 0.02893 0.02893 0.02893 0.09029 0.11427 + Alpha virt. eigenvalues -- 0.11427 0.11427 0.25039 0.25039 0.25039 + Alpha virt. eigenvalues -- 0.25039 0.25039 0.37207 0.37207 0.37207 + Alpha virt. eigenvalues -- 0.46746 0.66583 0.66583 0.66583 0.66583 + Alpha virt. eigenvalues -- 0.66583 0.66583 0.66583 0.71450 0.71450 + Alpha virt. eigenvalues -- 0.71450 0.71450 0.71450 1.06974 1.06974 + Alpha virt. eigenvalues -- 1.06974 1.54259 1.54259 1.54259 1.54259 + Alpha virt. eigenvalues -- 1.54259 1.54259 1.54259 1.54259 1.54259 + Alpha virt. eigenvalues -- 1.55324 1.55324 1.55324 1.55324 1.55324 + Alpha virt. eigenvalues -- 1.78065 1.78065 1.78065 1.78065 1.78065 + Alpha virt. eigenvalues -- 1.78065 1.78065 3.75455 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O + Eigenvalues -- -49.03175 -3.76771 -2.28219 -2.28219 -2.28219 + 1 1 Mg 1S 1.00047 -0.25371 0.00000 0.00000 0.00000 + 2 2S -0.00345 0.62942 0.00000 0.00000 0.00000 + 3 3S -0.00163 -0.42511 0.00000 0.00000 0.00000 + 4 4S -0.00043 0.01563 0.00000 0.00000 0.00000 + 5 5S 0.00035 -0.00837 0.00000 0.00000 0.00000 + 6 6S -0.00011 0.00223 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 1.00176 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 1.00176 + 9 7PZ 0.00000 0.00000 0.00000 1.00176 0.00000 + 10 8PX 0.00000 0.00000 -0.01070 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 -0.01070 + 12 8PZ 0.00000 0.00000 0.00000 -0.01070 0.00000 + 13 9PX 0.00000 0.00000 0.00701 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00701 + 15 9PZ 0.00000 0.00000 0.00000 0.00701 0.00000 + 16 10PX 0.00000 0.00000 -0.00151 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 -0.00151 + 18 10PZ 0.00000 0.00000 0.00000 -0.00151 0.00000 + 19 11PX 0.00000 0.00000 0.00045 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00045 + 21 11PZ 0.00000 0.00000 0.00000 0.00045 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 17G-3 0.00000 0.00000 0.00000 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0.00000 + 42 15F+3 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 16F-1 0.00000 + 47 16F+2 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 17G 0 0.00000 + 52 17G+1 0.00000 0.00000 + 53 17G-1 0.00000 0.00000 0.00000 + 54 17G+2 0.00000 0.00000 0.00000 0.00000 + 55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 + 56 17G+3 0.00000 + 57 17G-3 0.00000 0.00000 + 58 17G+4 0.00000 0.00000 0.00000 + 59 17G-4 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Mg 1S 1.99995 0.99997 0.99997 0.00000 + 2 2S 1.21634 0.60817 0.60817 0.00000 + 3 3S 0.73983 0.36991 0.36991 0.00000 + 4 4S 0.53369 0.26684 0.26684 0.00000 + 5 5S 1.04393 0.52196 0.52196 0.00000 + 6 6S 0.46626 0.23313 0.23313 0.00000 + 7 7PX 2.00350 1.00175 1.00175 0.00000 + 8 7PY 2.00350 1.00175 1.00175 0.00000 + 9 7PZ 2.00350 1.00175 1.00175 0.00000 + 10 8PX -0.00631 -0.00315 -0.00315 0.00000 + 11 8PY -0.00631 -0.00315 -0.00315 0.00000 + 12 8PZ -0.00631 -0.00315 -0.00315 0.00000 + 13 9PX 0.00307 0.00154 0.00154 0.00000 + 14 9PY 0.00307 0.00154 0.00154 0.00000 + 15 9PZ 0.00307 0.00154 0.00154 0.00000 + 16 10PX -0.00030 -0.00015 -0.00015 0.00000 + 17 10PY -0.00030 -0.00015 -0.00015 0.00000 + 18 10PZ -0.00030 -0.00015 -0.00015 0.00000 + 19 11PX 0.00003 0.00002 0.00002 0.00000 + 20 11PY 0.00003 0.00002 0.00002 0.00000 + 21 11PZ 0.00003 0.00002 0.00002 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 + 51 17G 0 0.00000 0.00000 0.00000 0.00000 + 52 17G+1 0.00000 0.00000 0.00000 0.00000 + 53 17G-1 0.00000 0.00000 0.00000 0.00000 + 54 17G+2 0.00000 0.00000 0.00000 0.00000 + 55 17G-2 0.00000 0.00000 0.00000 0.00000 + 56 17G+3 0.00000 0.00000 0.00000 0.00000 + 57 17G-3 0.00000 0.00000 0.00000 0.00000 + 58 17G+4 0.00000 0.00000 0.00000 0.00000 + 59 17G-4 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): = 29.6071 + 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= -13.2742 YY= -13.2742 ZZ= -13.2742 + 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= -41.7592 YYYY= -41.7592 ZZZZ= -41.7592 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -13.9197 XXZZ= -13.9197 YYZZ= -13.9197 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-4.790435518107D+02 KE= 1.996132465477D+02 + Symmetry AG KE= 1.531071569239D+02 + Symmetry B1G KE= 3.252137133742D-61 + Symmetry B2G KE= 2.879362944752D-61 + Symmetry B3G KE= 3.492908256180D-61 + Symmetry AU KE= 1.992158875348D-61 + Symmetry B1U KE= 1.550202987460D+01 + Symmetry B2U KE= 1.550202987460D+01 + Symmetry B3U KE= 1.550202987460D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -49.031753 67.274512 + 2 (A1G)--O -3.767712 8.743416 + 3 (T1U)--O -2.282189 7.751015 + 4 (T1U)--O -2.282189 7.751015 + 5 (T1U)--O -2.282189 7.751015 + 6 (A1G)--O -0.253049 0.535651 + 7 (T1U)--V 0.028925 0.111328 + 8 (T1U)--V 0.028925 0.111328 + 9 (T1U)--V 0.028925 0.111328 + 10 (A1G)--V 0.090287 0.217568 + 11 (T1U)--V 0.114266 0.290177 + 12 (T1U)--V 0.114266 0.290177 + 13 (T1U)--V 0.114266 0.290177 + 14 (EG)--V 0.250393 0.311916 + 15 (T2G)--V 0.250393 0.311916 + 16 (T2G)--V 0.250393 0.311916 + 17 (T2G)--V 0.250393 0.311916 + 18 (EG)--V 0.250393 0.311916 + 19 (T1U)--V 0.372073 0.762837 + 20 (T1U)--V 0.372073 0.762837 + 21 (T1U)--V 0.372073 0.762837 + 22 (A1G)--V 0.467458 1.296590 + 23 V 0.665834 0.733581 + 24 V 0.665834 0.733581 + 25 (A2U)--V 0.665834 0.733581 + 26 V 0.665834 0.733581 + 27 V 0.665834 0.733581 + 28 V 0.665834 0.733581 + 29 V 0.665834 0.733581 + 30 (T2G)--V 0.714503 0.892504 + 31 (T2G)--V 0.714503 0.892504 + 32 (T2G)--V 0.714503 0.892504 + 33 (EG)--V 0.714503 0.892504 + 34 (EG)--V 0.714503 0.892504 + 35 (T1U)--V 1.069735 2.121847 + 36 (T1U)--V 1.069735 2.121847 + 37 (T1U)--V 1.069735 2.121847 + 38 (T2G)--V 1.542591 1.688500 + 39 V 1.542591 1.688500 + 40 V 1.542591 1.688500 + 41 (T2G)--V 1.542591 1.688500 + 42 V 1.542591 1.688500 + 43 V 1.542591 1.688500 + 44 V 1.542591 1.688500 + 45 (T2G)--V 1.542591 1.688500 + 46 V 1.542591 1.688500 + 47 (EG)--V 1.553240 2.046507 + 48 (T2G)--V 1.553240 2.046507 + 49 (T2G)--V 1.553240 2.046507 + 50 (EG)--V 1.553240 2.046507 + 51 (T2G)--V 1.553240 2.046507 + 52 V 1.780653 2.085841 + 53 (A2U)--V 1.780653 2.085841 + 54 V 1.780653 2.085841 + 55 V 1.780653 2.085841 + 56 V 1.780653 2.085841 + 57 V 1.780653 2.085841 + 58 V 1.780653 2.085841 + 59 (A1G)--V 3.754548 9.365624 + Total kinetic energy from orbitals= 1.996132465477D+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 Fri Mar 29 12:49:17 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC\CC-pVQZ\Mg1\LOOS\29-Mar-2019\0\\ + #p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,1\Mg\\Version=ES64L-G09Re + vD.01\State=1-A1G\HF=-199.6142329\MP2=-199.6385517\MP3=-199.6437992\PU + HF=-199.6142329\PMP2-0=-199.6385517\MP4SDQ=-199.646189\CCSD=-199.64815 + 28\CCSD(T)=-199.6481528\RMSD=5.479e-10\PG=OH [O(Mg1)]\\@ + + + TO BEHOLD HARMS OF OUR OWN HANDS DOING, + WHERE NONE BESIDE US WROUGHT, + CAUSES SHARP RUING... + + SOPHOCLES + Job cpu time: 0 days 0 hours 0 minutes 10.5 seconds. + File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Mar 29 12:49:18 2019. diff --git a/G09/Large_core/Atoms/vqz/N.g09_zmat b/G09/Large_core/Atoms/vqz/N.g09_zmat new file mode 100644 index 0000000..738dbeb --- /dev/null +++ b/G09/Large_core/Atoms/vqz/N.g09_zmat @@ -0,0 +1,2 @@ +0,4 +N diff --git a/G09/Large_core/Atoms/vqz/N.inp b/G09/Large_core/Atoms/vqz/N.inp new file mode 100644 index 0000000..df19d53 --- /dev/null +++ b/G09/Large_core/Atoms/vqz/N.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T) cc-pVQZ pop=full gfprint + +G2 + +0,4 +N + + diff --git a/G09/Large_core/Atoms/vqz/N.out b/G09/Large_core/Atoms/vqz/N.out new file mode 100644 index 0000000..144a54e --- /dev/null +++ b/G09/Large_core/Atoms/vqz/N.out @@ -0,0 +1,2421 @@ + 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/42177/Gau-43847.inp" -scrdir="/mnt/beegfs/tmpdir/42177/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 43848. + + 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 + 29-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVQZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=2,11=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 Fri Mar 29 12:49:18 2019, MaxMem= 0 cpu: 0.0 + (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 Fri Mar 29 12:49:18 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 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 Fri Mar 29 12:49:18 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 33 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.4584000000D+05 0.1534988599D-03 + 0.6868000000D+04 0.1179826628D-02 + 0.1563000000D+04 0.6207746267D-02 + 0.4424000000D+03 0.2538092332D-01 + 0.1443000000D+03 0.8650277680D-01 + 0.5218000000D+02 0.2266189482D+00 + 0.2034000000D+02 0.4355021992D+00 + 0.8381000000D+01 0.3465592023D+00 + Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.6868000000D+04 -0.1039792478D-04 + 0.4424000000D+03 -0.4736517491D-03 + 0.1443000000D+03 -0.2102474955D-02 + 0.5218000000D+02 -0.2306147530D-01 + 0.2034000000D+02 -0.9676852612D-01 + 0.8381000000D+01 -0.4376637933D+00 + 0.3529000000D+01 -0.5056218861D+00 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1054000000D+01 0.1000000000D+01 + Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.4118000000D+00 0.1000000000D+01 + Atom N1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.1552000000D+00 0.1000000000D+01 + Atom N1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.4933000000D+02 0.3112609737D-01 + 0.1137000000D+02 0.2135566435D+00 + 0.3435000000D+01 0.8383625589D+00 + Atom N1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.1182000000D+01 0.1000000000D+01 + Atom N1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.4173000000D+00 0.1000000000D+01 + Atom N1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.1428000000D+00 0.1000000000D+01 + Atom N1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.2837000000D+01 0.1000000000D+01 + Atom N1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.9680000000D+00 0.1000000000D+01 + Atom N1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000 + 0.3350000000D+00 0.1000000000D+01 + Atom N1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000 + 0.2027000000D+01 0.1000000000D+01 + Atom N1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000 + 0.6850000000D+00 0.1000000000D+01 + Atom N1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.000000000000 + 0.1427000000D+01 0.1000000000D+01 + There are 20 symmetry adapted cartesian basis functions of AG symmetry. + There are 6 symmetry adapted cartesian basis functions of B1G symmetry. + There are 6 symmetry adapted cartesian basis functions of B2G symmetry. + There are 6 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 10 symmetry adapted cartesian basis functions of B1U symmetry. + There are 10 symmetry adapted cartesian basis functions of B2U symmetry. + There are 10 symmetry adapted cartesian basis functions of B3U symmetry. + There are 14 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of B1G symmetry. + There are 5 symmetry adapted basis functions of B2G symmetry. + There are 5 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 8 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. + 55 basis functions, 89 primitive gaussians, 70 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 Fri Mar 29 12:49:19 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= 55 RedAO= T EigKep= 7.37D-02 NBF= 14 5 5 5 2 8 8 8 + NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 14 5 5 5 2 8 8 8 + Leave Link 302 at Fri Mar 29 12:49:19 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Mar 29 12:49:20 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.43D-01 ExpMax= 4.58D+04 ExpMxC= 4.42D+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= -54.1544123068973 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) + Virtual (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) + (T2G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) + (A2U) (T2U) (T2U) (T2U) (EG) (EG) (T2G) (T2G) + (T2G) (A1G) (EG) (EG) (?A) (?A) (?A) (?A) (?A) + (?A) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) + (A2U) (T2U) (T2U) (EG) (EG) (T2G) (T2G) (T2G) + (A1G) + The electronic state of the initial guess is 4-A1G. + Leave Link 401 at Fri Mar 29 12:49:21 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=5758472. + IVT= 34895 IEndB= 34895 NGot= 33554432 MDV= 33204941 + LenX= 33204941 LenY= 33199600 + 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= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -54.3751762404452 + DIIS: error= 7.87D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -54.3751762404452 IErMin= 1 ErrMin= 7.87D-02 + ErrMax= 7.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-01 BMatP= 1.03D-01 + IDIUse=3 WtCom= 2.13D-01 WtEn= 7.87D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.589 Goal= None Shift= 0.000 + GapD= 0.589 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=3.58D-03 MaxDP=7.66D-02 OVMax= 1.11D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -54.3958189834570 Delta-E= -0.020642743012 Rises=F Damp=F + DIIS: error= 2.01D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -54.3958189834570 IErMin= 2 ErrMin= 2.01D-02 + ErrMax= 2.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-03 BMatP= 1.03D-01 + IDIUse=3 WtCom= 7.99D-01 WtEn= 2.01D-01 + Coeff-Com: 0.898D-01 0.910D+00 + Coeff-En: 0.753D-01 0.925D+00 + Coeff: 0.869D-01 0.913D+00 + Gap= 0.558 Goal= None Shift= 0.000 + RMSDP=1.53D-03 MaxDP=2.89D-02 DE=-2.06D-02 OVMax= 5.08D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -54.3993911927949 Delta-E= -0.003572209338 Rises=F Damp=F + DIIS: error= 7.84D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -54.3993911927949 IErMin= 3 ErrMin= 7.84D-03 + ErrMax= 7.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-03 BMatP= 6.34D-03 + IDIUse=3 WtCom= 9.22D-01 WtEn= 7.84D-02 + Coeff-Com: -0.209D-01 0.276D+00 0.745D+00 + Coeff-En: 0.000D+00 0.192D+00 0.808D+00 + Coeff: -0.193D-01 0.269D+00 0.750D+00 + Gap= 0.570 Goal= None Shift= 0.000 + RMSDP=4.75D-04 MaxDP=9.76D-03 DE=-3.57D-03 OVMax= 1.55D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -54.4001755857751 Delta-E= -0.000784392980 Rises=F Damp=F + DIIS: error= 1.78D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -54.4001755857751 IErMin= 4 ErrMin= 1.78D-04 + ErrMax= 1.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-07 BMatP= 1.04D-03 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03 + Coeff-Com: 0.108D-02-0.208D-01-0.326D-01 0.105D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.108D-02-0.207D-01-0.325D-01 0.105D+01 + Gap= 0.569 Goal= None Shift= 0.000 + RMSDP=7.91D-06 MaxDP=1.53D-04 DE=-7.84D-04 OVMax= 2.80D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -54.4001758822090 Delta-E= -0.000000296434 Rises=F Damp=F + DIIS: error= 3.76D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -54.4001758822090 IErMin= 5 ErrMin= 3.76D-06 + ErrMax= 3.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-10 BMatP= 4.62D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.196D-05-0.995D-04 0.196D-03 0.505D-02 0.995D+00 + Coeff: 0.196D-05-0.995D-04 0.196D-03 0.505D-02 0.995D+00 + Gap= 0.569 Goal= None Shift= 0.000 + RMSDP=5.00D-07 MaxDP=1.14D-05 DE=-2.96D-07 OVMax= 1.22D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -54.4001758826299 Delta-E= -0.000000000421 Rises=F Damp=F + DIIS: error= 1.17D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -54.4001758826299 IErMin= 6 ErrMin= 1.17D-06 + ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 3.00D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.114D-04 0.284D-03 0.125D-03-0.255D-01-0.988D-01 0.112D+01 + Coeff: -0.114D-04 0.284D-03 0.125D-03-0.255D-01-0.988D-01 0.112D+01 + Gap= 0.569 Goal= None Shift= 0.000 + RMSDP=9.90D-08 MaxDP=3.01D-06 DE=-4.21D-10 OVMax= 2.23D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -54.4001758826449 Delta-E= -0.000000000015 Rises=F Damp=F + DIIS: error= 6.98D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -54.4001758826449 IErMin= 7 ErrMin= 6.98D-08 + ErrMax= 6.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-14 BMatP= 1.28D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.529D-06 0.270D-05 0.263D-04 0.348D-03 0.563D-02-0.927D-01 + Coeff-Com: 0.109D+01 + Coeff: -0.529D-06 0.270D-05 0.263D-04 0.348D-03 0.563D-02-0.927D-01 + Coeff: 0.109D+01 + Gap= 0.569 Goal= None Shift= 0.000 + RMSDP=3.23D-09 MaxDP=6.02D-08 DE=-1.50D-11 OVMax= 9.96D-08 + + SCF Done: E(ROHF) = -54.4001758826 A.U. after 7 cycles + NFock= 7 Conv=0.32D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.5000 = 3.7500 S= 1.5000 + = 0.000000000000E+00 + KE= 5.440013338180D+01 PE=-1.283508916298D+02 EE= 1.955058236537D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 3.7500, after 3.7500 + Leave Link 502 at Fri Mar 29 12:49:23 2019, MaxMem= 33554432 cpu: 1.2 + (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= 1.43D-01 ExpMax= 4.58D+04 ExpMxC= 4.42D+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 1.41D-04 + Largest core mixing into a valence orbital is 2.00D-05 + Largest valence mixing into a core orbital is 2.37D-04 + Largest core mixing into a valence orbital is 1.16D-04 + Range of M.O.s used for correlation: 2 55 + NBasis= 55 NAE= 5 NBE= 2 NFC= 1 NFV= 0 + NROrb= 54 NOA= 4 NOB= 1 NVA= 50 NVB= 53 + Singles contribution to E2= -0.2111603779D-02 + Leave Link 801 at Fri Mar 29 12:49:24 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= 4 LenV= 33219375 + LASXX= 37381 LTotXX= 37381 LenRXX= 37381 + LTotAB= 40301 MaxLAS= 536760 LenRXY= 536760 + NonZer= 591192 LenScr= 1441792 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2015933 + 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= 33219375 + LASXX= 9814 LTotXX= 9814 LenRXX= 134190 + LTotAB= 9144 MaxLAS= 134190 LenRXY= 9144 + NonZer= 147798 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 864230 + 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 = 0.7298262965D-02 E2= -0.3126267443D-01 + alpha-beta T2 = 0.1860931153D-01 E2= -0.7368595828D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1013588515D+01 + E2 = -0.1070602365D+00 EUMP2 = -0.54507236119134D+02 + (S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01 + E(PUHF)= -0.54400175883D+02 E(PMP2)= -0.54507236119D+02 + Leave Link 804 at Fri Mar 29 12:49:27 2019, MaxMem= 33554432 cpu: 2.7 + (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=5706150. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1540 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)= 0.15639788D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.1779975D-02 conv= 1.00D-05. + RLE energy= -0.1049978271 + E3= -0.13568132D-01 EROMP3= -0.54520804251D+02 + E4(SDQ)= -0.10900333D-02 ROMP4(SDQ)= -0.54521894284D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.10495545 E(Corr)= -54.505131332 + NORM(A)= 0.10129079D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 8.3020305D-02 conv= 1.00D-05. + RLE energy= -0.1068576018 + DE(Corr)= -0.11823870 E(CORR)= -54.518414583 Delta=-1.33D-02 + NORM(A)= 0.10135190D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 7.4241515D-02 conv= 1.00D-05. + RLE energy= -0.1171014919 + DE(Corr)= -0.11859231 E(CORR)= -54.518768189 Delta=-3.54D-04 + NORM(A)= 0.10174648D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 2.3926678D-02 conv= 1.00D-05. + RLE energy= -0.1217774732 + DE(Corr)= -0.12068619 E(CORR)= -54.520862068 Delta=-2.09D-03 + NORM(A)= 0.10196031D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 1.1636753D-03 conv= 1.00D-05. + RLE energy= -0.1232748726 + DE(Corr)= -0.12168108 E(CORR)= -54.521856964 Delta=-9.95D-04 + NORM(A)= 0.10203051D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 8.0864967D-03 conv= 1.00D-05. + RLE energy= -0.1216482800 + DE(Corr)= -0.12198503 E(CORR)= -54.522160917 Delta=-3.04D-04 + NORM(A)= 0.10195444D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 8.5839146D-05 conv= 1.00D-05. + RLE energy= -0.1216639636 + DE(Corr)= -0.12165836 E(CORR)= -54.521834241 Delta= 3.27D-04 + NORM(A)= 0.10195525D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 2.1480121D-05 conv= 1.00D-05. + RLE energy= -0.1216610515 + DE(Corr)= -0.12166158 E(CORR)= -54.521837458 Delta=-3.22D-06 + NORM(A)= 0.10195515D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 3.4497713D-06 conv= 1.00D-05. + RLE energy= -0.1216610656 + DE(Corr)= -0.12166108 E(CORR)= -54.521836960 Delta= 4.98D-07 + NORM(A)= 0.10195514D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 6.0993314D-07 conv= 1.00D-05. + RLE energy= -0.1216610459 + DE(Corr)= -0.12166105 E(CORR)= -54.521836931 Delta= 2.93D-08 + NORM(A)= 0.10195514D+01 + CI/CC converged in 10 iterations to DelEn= 2.93D-08 Conv= 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0.00000 0.00000 0.00000 + 52 15G+3 0.00000 0.00000 0.00000 0.00000 + 53 15G-3 0.00000 0.00000 0.00000 0.00000 + 54 15G+4 0.00000 0.00000 0.00000 0.00000 + 55 15G-4 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): = 12.0575 + 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= -5.4059 YY= -5.4059 ZZ= -5.4059 + 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= -4.7175 YYYY= -4.7175 ZZZZ= -4.7175 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.5725 XXZZ= -1.5725 YYZZ= -1.5725 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-1.283508910708D+02 KE= 5.440013338180D+01 + Symmetry AG KE= 4.877156920014D+01 + Symmetry B1G KE= 3.450440317682D-56 + Symmetry B2G KE= 3.513405451952D-56 + Symmetry B3G KE= 3.518769573816D-56 + Symmetry AU KE= 2.323981934986D-57 + Symmetry B1U KE= 1.876188060555D+00 + Symmetry B2U KE= 1.876188060555D+00 + Symmetry B3U KE= 1.876188060555D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -15.672311 22.155526 + 2 (A1G)--O -1.150848 2.230258 + 3 (T1U)--O -0.567242 1.876188 + 4 (T1U)--O -0.567242 1.876188 + 5 (T1U)--O -0.567242 1.876188 + 6 (A1G)--V 0.427475 1.199801 + 7 (T1U)--V 0.440561 0.968745 + 8 (T1U)--V 0.440561 0.968745 + 9 (T1U)--V 0.440561 0.968745 + 10 (EG)--V 0.877197 1.125248 + 11 (EG)--V 0.877197 1.125248 + 12 (T2G)--V 0.877197 1.125248 + 13 (T2G)--V 0.877197 1.125248 + 14 (T2G)--V 0.877197 1.125248 + 15 (T1U)--V 2.076180 4.092145 + 16 (T1U)--V 2.076180 4.092145 + 17 (T1U)--V 2.076180 4.092145 + 18 V 2.655129 2.967244 + 19 V 2.655129 2.967244 + 20 V 2.655129 2.967244 + 21 V 2.655129 2.967244 + 22 V 2.655129 2.967244 + 23 V 2.655129 2.967244 + 24 (A2U)--V 2.655129 2.967244 + 25 (A1G)--V 2.681545 6.648416 + 26 (T2G)--V 3.002745 4.024956 + 27 (T2G)--V 3.002745 4.024956 + 28 (T2G)--V 3.002745 4.024956 + 29 (EG)--V 3.002745 4.024956 + 30 (EG)--V 3.002745 4.024956 + 31 (T2G)--V 7.155957 7.848500 + 32 V 7.155957 7.848500 + 33 V 7.155957 7.848500 + 34 V 7.155957 7.848500 + 35 (T2G)--V 7.155957 7.848500 + 36 (T2G)--V 7.155957 7.848500 + 37 V 7.155957 7.848500 + 38 V 7.155957 7.848500 + 39 V 7.155957 7.848500 + 40 (T1U)--V 8.120451 15.476050 + 41 (T1U)--V 8.120451 15.476050 + 42 (T1U)--V 8.120451 15.476050 + 43 (A2U)--V 8.789692 10.413698 + 44 V 8.789692 10.413698 + 45 V 8.789692 10.413698 + 46 V 8.789692 10.413698 + 47 V 8.789692 10.413698 + 48 V 8.789692 10.413698 + 49 V 8.789692 10.413698 + 50 (T2G)--V 9.366606 12.563417 + 51 (T2G)--V 9.366606 12.563417 + 52 (T2G)--V 9.366606 12.563417 + 53 (EG)--V 9.366606 12.563417 + 54 (EG)--V 9.366606 12.563417 + 55 (A1G)--V 29.200860 72.474362 + Total kinetic energy from orbitals= 6.002869756347D+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 Fri Mar 29 12:50:08 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC\CC-pVQZ\N1(4)\LOOS\29-Mar-2019\0 + \\#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,4\N\\Version=ES64L-G09R + evD.01\State=4-A1G\HF=-54.4001759\MP2=-54.5072361\MP3=-54.5208043\PUHF + =-54.4001759\PMP2-0=-54.5072361\MP4SDQ=-54.5218943\CCSD=-54.5218369\CC + SD(T)=-54.5246834\RMSD=3.234e-09\PG=OH [O(N1)]\\@ + + + THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... + AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. + Job cpu time: 0 days 0 hours 0 minutes 14.7 seconds. + File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Mar 29 12:50:08 2019. diff --git a/G09/Large_core/Atoms/vqz/Na.g09_zmat b/G09/Large_core/Atoms/vqz/Na.g09_zmat new file mode 100644 index 0000000..5da4012 --- /dev/null +++ b/G09/Large_core/Atoms/vqz/Na.g09_zmat @@ -0,0 +1,2 @@ +0,2 +Na diff --git a/G09/Large_core/Atoms/vqz/Na.inp b/G09/Large_core/Atoms/vqz/Na.inp new file mode 100644 index 0000000..df7fd57 --- /dev/null +++ b/G09/Large_core/Atoms/vqz/Na.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T) cc-pVQZ pop=full gfprint + +G2 + +0,2 +Na + + diff --git a/G09/Large_core/Atoms/vqz/Na.out b/G09/Large_core/Atoms/vqz/Na.out new file mode 100644 index 0000000..43ec4dc --- /dev/null +++ b/G09/Large_core/Atoms/vqz/Na.out @@ -0,0 +1,651 @@ + 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/42177/Gau-43857.inp" -scrdir="/mnt/beegfs/tmpdir/42177/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 43858. + + 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 + 29-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVQZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=2,11=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 Fri Mar 29 12:50:08 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 Fri Mar 29 12:50:08 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 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 Fri Mar 29 12:50:09 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 19 primitive shells out of 78 were deleted. + AO basis set (Overlap normalization): + Atom Na1 Shell 1 S 14 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.1224000000D+07 0.4792154615D-05 + 0.1832000000D+06 0.3726449110D-04 + 0.4170000000D+05 0.1959625193D-03 + 0.1181000000D+05 0.8272533864D-03 + 0.3853000000D+04 0.3004534110D-02 + 0.1391000000D+04 0.9709681090D-02 + 0.5425000000D+03 0.2825320047D-01 + 0.2249000000D+03 0.7325825461D-01 + 0.9793000000D+02 0.1630236825D+00 + 0.4431000000D+02 0.2889714955D+00 + 0.2065000000D+02 0.3472702117D+00 + 0.9729000000D+01 0.2072685447D+00 + 0.4228000000D+01 0.3243841434D-01 + 0.1969000000D+01 -0.2078943327D-02 + Atom Na1 Shell 2 S 10 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.1391000000D+04 -0.1292936994D-04 + 0.5425000000D+03 -0.1569396951D-03 + 0.2249000000D+03 -0.1036932547D-02 + 0.9793000000D+02 -0.5664146644D-02 + 0.4431000000D+02 -0.2308541221D-01 + 0.2065000000D+02 -0.6971154192D-01 + 0.9729000000D+01 -0.8872047596D-01 + 0.4228000000D+01 0.1294285087D+00 + 0.1969000000D+01 0.4857555646D+00 + 0.8890000000D+00 0.5097058170D+00 + Atom Na1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.2249000000D+03 -0.6495730902D-04 + 0.4431000000D+02 -0.4938264843D-03 + 0.2065000000D+02 0.7905361298D-03 + 0.9729000000D+01 0.4544575310D-03 + 0.4228000000D+01 -0.3389220819D-02 + 0.1969000000D+01 -0.6468630557D-01 + 0.8890000000D+00 -0.2384808502D+00 + 0.3964000000D+00 -0.7327577487D+00 + Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.6993000000D-01 0.1000000000D+01 + Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.3289000000D-01 0.1000000000D+01 + Atom Na1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.1612000000D-01 0.1000000000D+01 + Atom Na1 Shell 7 P 8 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.4134000000D+03 0.9089668641D-03 + 0.9798000000D+02 0.7423195038D-02 + 0.3137000000D+02 0.3576976302D-01 + 0.1162000000D+02 0.1185485157D+00 + 0.4671000000D+01 0.2614016144D+00 + 0.1918000000D+01 0.3782175436D+00 + 0.7775000000D+00 0.3336340335D+00 + 0.3013000000D+00 0.1179636479D+00 + Atom Na1 Shell 8 P 7 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 + 0.3137000000D+02 -0.5013659002D-03 + 0.1162000000D+02 -0.9915860749D-02 + 0.4671000000D+01 -0.3270899287D-01 + 0.1918000000D+01 -0.7693337050D-01 + 0.7775000000D+00 -0.2098547354D+00 + 0.3013000000D+00 -0.1513205067D+01 + 0.2275000000D+00 0.2482583570D+01 + Atom Na1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 + 0.7527000000D-01 0.1000000000D+01 + Atom Na1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.3126000000D-01 0.1000000000D+01 + Atom Na1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 + 0.1342000000D-01 0.1000000000D+01 + Atom Na1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000 + 0.1538000000D+00 0.1000000000D+01 + Atom Na1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000 + 0.8650000000D-01 0.1000000000D+01 + Atom Na1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000 + 0.4870000000D-01 0.1000000000D+01 + Atom Na1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000 + 0.1912000000D+00 0.1000000000D+01 + Atom Na1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.000000000000 + 0.1036000000D+00 0.1000000000D+01 + Atom Na1 Shell 17 G 1 bf 51 - 59 0.000000000000 0.000000000000 0.000000000000 + 0.1722000000D+00 0.1000000000D+01 + There are 21 symmetry adapted cartesian basis functions of AG symmetry. + There are 6 symmetry adapted cartesian basis functions of B1G symmetry. + There are 6 symmetry adapted cartesian basis functions of B2G symmetry. + There are 6 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 11 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 15 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of B1G symmetry. + There are 5 symmetry adapted basis functions of B2G symmetry. + There are 5 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 9 symmetry adapted basis functions of B1U symmetry. + There are 9 symmetry adapted basis functions of B2U symmetry. + There are 9 symmetry adapted basis functions of B3U symmetry. + 59 basis functions, 142 primitive gaussians, 74 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 Fri Mar 29 12:50:10 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. + NBasis= 59 RedAO= T EigKep= 3.46D-02 NBF= 15 5 5 5 2 9 9 9 + NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 15 5 5 5 2 9 9 9 + Leave Link 302 at Fri Mar 29 12:50:10 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Mar 29 12:50:10 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.34D-02 ExpMax= 1.22D+06 ExpMxC= 5.43D+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= -161.636070252601 + 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) (A1G) (T1U) (T1U) (T1U) + (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) + (A2U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) + (EG) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T2G) + (T2G) (T2G) (EG) (EG) (A1G) (T2U) (T2U) (T2U) + (A2U) (T1U) (T1U) (T1U) (A1G) + The electronic state of the initial guess is 2-A1G. + Leave Link 401 at Fri Mar 29 12:50:11 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=6183237. + IVT= 36771 IEndB= 36771 NGot= 33554432 MDV= 33102763 + LenX= 33102763 LenY= 33096846 + 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= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -161.846043074585 + DIIS: error= 6.56D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -161.846043074585 IErMin= 1 ErrMin= 6.56D-02 + ErrMax= 6.56D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-02 BMatP= 3.29D-02 + IDIUse=3 WtCom= 3.44D-01 WtEn= 6.56D-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=2.23D-03 MaxDP=7.54D-02 OVMax= 2.33D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -161.849130734772 Delta-E= -0.003087660187 Rises=F Damp=T + DIIS: error= 4.91D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -161.849130734772 IErMin= 2 ErrMin= 4.91D-02 + ErrMax= 4.91D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-02 BMatP= 3.29D-02 + IDIUse=3 WtCom= 5.09D-01 WtEn= 4.91D-01 + Coeff-Com: -0.298D+01 0.398D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.152D+01 0.252D+01 + Gap= 0.071 Goal= None Shift= 0.000 + RMSDP=1.89D-03 MaxDP=5.55D-02 DE=-3.09D-03 OVMax= 2.43D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -161.858580382914 Delta-E= -0.009449648141 Rises=F Damp=F + DIIS: error= 2.18D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -161.858580382914 IErMin= 3 ErrMin= 2.18D-03 + ErrMax= 2.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-05 BMatP= 1.85D-02 + IDIUse=3 WtCom= 9.78D-01 WtEn= 2.18D-02 + Coeff-Com: -0.134D+01 0.178D+01 0.558D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.131D+01 0.174D+01 0.568D+00 + Gap= 0.071 Goal= None Shift= 0.000 + RMSDP=7.90D-04 MaxDP=4.56D-02 DE=-9.45D-03 OVMax= 8.41D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -161.858650171856 Delta-E= -0.000069788942 Rises=F Damp=F + DIIS: error= 1.02D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -161.858650171856 IErMin= 4 ErrMin= 1.02D-03 + ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.04D-06 BMatP= 4.40D-05 + IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 + Coeff-Com: -0.511D+00 0.682D+00-0.749D+00 0.158D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.506D+00 0.675D+00-0.741D+00 0.157D+01 + Gap= 0.071 Goal= None Shift= 0.000 + RMSDP=6.04D-04 MaxDP=3.75D-02 DE=-6.98D-05 OVMax= 6.34D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -161.858672744273 Delta-E= -0.000022572418 Rises=F Damp=F + DIIS: error= 3.47D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -161.858672744273 IErMin= 5 ErrMin= 3.47D-04 + ErrMax= 3.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 9.04D-06 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.47D-03 + Coeff-Com: -0.140D+00 0.188D+00-0.100D+00-0.238D+00 0.129D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.140D+00 0.187D+00-0.100D+00-0.237D+00 0.129D+01 + Gap= 0.071 Goal= None Shift= 0.000 + RMSDP=2.88D-04 MaxDP=1.83D-02 DE=-2.26D-05 OVMax= 3.17D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -161.858676181698 Delta-E= -0.000003437424 Rises=F Damp=F + DIIS: error= 9.29D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -161.858676181698 IErMin= 6 ErrMin= 9.29D-05 + ErrMax= 9.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-08 BMatP= 1.04D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.188D-01-0.253D-01 0.655D-02 0.567D-01-0.586D+00 0.153D+01 + Coeff: 0.188D-01-0.253D-01 0.655D-02 0.567D-01-0.586D+00 0.153D+01 + Gap= 0.071 Goal= None Shift= 0.000 + RMSDP=1.07D-04 MaxDP=6.90D-03 DE=-3.44D-06 OVMax= 1.19D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -161.858676405937 Delta-E= -0.000000224239 Rises=F Damp=F + DIIS: error= 1.18D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -161.858676405937 IErMin= 7 ErrMin= 1.18D-05 + ErrMax= 1.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-09 BMatP= 6.70D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.220D-02 0.294D-02-0.982D-03-0.112D-02 0.698D-01-0.987D-01 + Coeff-Com: 0.103D+01 + Coeff: -0.220D-02 0.294D-02-0.982D-03-0.112D-02 0.698D-01-0.987D-01 + Coeff: 0.103D+01 + Gap= 0.071 Goal= None Shift= 0.000 + RMSDP=1.45D-05 MaxDP=9.35D-04 DE=-2.24D-07 OVMax= 1.57D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -161.858676410059 Delta-E= -0.000000004122 Rises=F Damp=F + DIIS: error= 1.48D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -161.858676410059 IErMin= 8 ErrMin= 1.48D-06 + ErrMax= 1.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 1.27D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.504D-04-0.678D-04-0.334D-04-0.113D-03-0.515D-02-0.591D-02 + Coeff-Com: -0.789D-01 0.109D+01 + Coeff: 0.504D-04-0.678D-04-0.334D-04-0.113D-03-0.515D-02-0.591D-02 + Coeff: -0.789D-01 0.109D+01 + Gap= 0.071 Goal= None Shift= 0.000 + RMSDP=1.58D-06 MaxDP=1.02D-04 DE=-4.12D-09 OVMax= 1.72D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -161.858676410117 Delta-E= -0.000000000059 Rises=F Damp=F + DIIS: error= 3.36D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -161.858676410117 IErMin= 9 ErrMin= 3.36D-08 + ErrMax= 3.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-15 BMatP= 1.74D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.537D-05-0.717D-05 0.905D-05-0.124D-04 0.112D-03 0.539D-03 + Coeff-Com: 0.844D-03-0.343D-01 0.103D+01 + Coeff: 0.537D-05-0.717D-05 0.905D-05-0.124D-04 0.112D-03 0.539D-03 + Coeff: 0.844D-03-0.343D-01 0.103D+01 + Gap= 0.071 Goal= None Shift= 0.000 + RMSDP=3.26D-08 MaxDP=2.10D-06 DE=-5.88D-11 OVMax= 3.71D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -161.858676410118 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 3.46D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -161.858676410118 IErMin=10 ErrMin= 3.46D-09 + ErrMax= 3.46D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-17 BMatP= 9.38D-15 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.866D-07 0.115D-06-0.111D-06 0.897D-06 0.566D-06 0.196D-04 + Coeff-Com: -0.277D-05-0.374D-03-0.428D-01 0.104D+01 + Coeff: -0.866D-07 0.115D-06-0.111D-06 0.897D-06 0.566D-06 0.196D-04 + Coeff: -0.277D-05-0.374D-03-0.428D-01 0.104D+01 + Gap= 0.071 Goal= None Shift= 0.000 + RMSDP=3.64D-09 MaxDP=2.35D-07 DE=-5.68D-14 OVMax= 4.01D-08 + + SCF Done: E(ROHF) = -161.858676410 A.U. after 10 cycles + NFock= 10 Conv=0.36D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 1.618580649570D+02 PE=-3.897332453898D+02 EE= 6.601650402265D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Fri Mar 29 12:50:15 2019, MaxMem= 33554432 cpu: 1.8 + (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= 1.34D-02 ExpMax= 1.22D+06 ExpMxC= 5.43D+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 2.43D-04 + Largest core mixing into a valence orbital is 6.78D-05 + Range of M.O.s used for correlation: 6 59 + NBasis= 59 NAE= 6 NBE= 5 NFC= 5 NFV= 0 + NROrb= 54 NOA= 1 NOB= 0 NVA= 53 NVB= 54 + *** There is no correlation energy for this system *** + Singles contribution to E2= -0.2261462785D-11 + Leave Link 801 at Fri Mar 29 12:50:17 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= 2 MOrb= 1 LenV= 33175197 + LASXX= 9814 LTotXX= 9814 LenRXX= 9814 + LTotAB= 10709 MaxLAS= 149850 LenRXY= 149850 + NonZer= 163620 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 880560 + 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 = -0.2261462785D-11 EUMP2 = -0.16185867641012D+03 + Leave Link 804 at Fri Mar 29 12:50:19 2019, MaxMem= 33554432 cpu: 2.2 + (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=6087891. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1770 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= 139856564648264 + + + dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536 + defal = F LstWrd = 6356992 FType=2 FMxFil=10000 + + Number 0 0 0 5 7 15 + Base 4390912 4444069 5308416 4128768 4915200 4129183 + End 4434669 4456448 6356992 4129183 4915447 4138582 + End1 4434669 4456448 6356992 4129183 4915447 4138582 + Wr Pntr 4390912 4444069 5308416 4128768 4915200 4138582 + Rd Pntr 4391352 4444069 5308416 4129183 4915447 4138582 + Length 43757 12379 1048576 415 247 9399 + + Number 16 25 30 110 201 203 + Base 4915447 3997696 4194304 4063232 4128768 4915200 + End 4925909 3997749 4194357 4063285 4138582 5065050 + End1 4925909 4063232 4259840 4128768 4194304 5111808 + Wr Pntr 4915447 3997696 4194357 4063232 4128768 4915200 + Rd Pntr 4925909 3997749 4194357 4063232 4128768 4915200 + Length 10462 53 53 53 9814 149850 + + Number 501 502 503 507 508 514 + Base 458752 720896 983040 1048576 2621440 2818048 + End 459752 725089 983044 1048598 2621470 2819818 + 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 4193 4 22 30 1770 + + Number 515 516 517 518 520 521 + Base 2752512 2686976 3014656 2949120 2424832 1638400 + End 2759592 2692286 3014715 2954430 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 7080 5310 59 5310 10 35 + + Number 522 523 524 526 528 530 + Base 3145728 3080192 3342336 3407872 3473408 3538944 + End 3145846 3080310 3345817 3411353 3475178 3540714 + End1 3211264 3145728 3407872 3473408 3538944 3604480 + Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944 + Rd Pntr 3145846 3080192 3342336 3407872 3473408 3538944 + Length 118 118 3481 3481 1770 1770 + + Number 532 534 536 538 540 545 + Base 3735552 3211264 3801088 3866624 3932160 4456448 + End 3737322 3213034 3802858 3868394 3935641 4456476 + End1 3801088 3276800 3866624 3932160 3997696 4521984 + Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448 + Rd Pntr 3735552 3211264 3802858 3868394 3932160 4456448 + Length 1770 1770 1770 1770 3481 28 + + Number 547 548 549 551 552 559 + Base 4587520 4653056 4718592 1376256 1245184 1900544 + End 4587638 4659428 4721508 1376294 1245205 1900546 + End1 4653056 4718592 4784128 1441792 1310720 1966080 + Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544 + Rd Pntr 4587628 4653056 4718592 1376256 1245184 1900544 + Length 118 6372 2916 38 21 2 + + Number 561 562 563 564 565 569 + Base 1441792 1179648 3604480 3670016 2162688 4325376 + End 1441793 1185754 3604539 3670075 2163504 4325378 + End1 1507328 1245184 3670016 3735552 2228224 4390912 + Wr Pntr 1441792 1179648 3604480 3670016 2162688 4325376 + Rd Pntr 1441792 1179648 3604480 3670016 2162688 4325376 + Length 1 6106 59 59 816 2 + + Number 571 577 579 580 581 582 + Base 4442299 2097152 1310720 1769472 1835008 2031616 + End 4444069 2097204 1310728 1770536 1836144 2031793 + End1 4444069 2162688 1376256 1835008 1900544 2097152 + Wr Pntr 4442299 2097152 1310720 1769472 1835008 2031616 + Rd Pntr 4442299 2097152 1310720 1769472 1835008 2031616 + Length 1770 52 8 1064 1136 177 + + Number 583 584 598 600 603 605 + Base 1966080 2228224 786432 5242880 2490368 2555904 + End 1966082 2228230 786434 5243950 2490369 2555905 + End1 2031616 2293760 851968 5308416 2555904 2621440 + Wr Pntr 1966080 2228224 786432 5242880 2490368 2555904 + Rd Pntr 1966080 2228224 786432 5242880 2490368 2555904 + Length 2 6 2 1070 1 1 + + Number 606 607 619 634 670 674 + Base 3276800 4521984 2293760 4434669 1703936 1114112 + End 3276918 4522092 2293957 4442299 1704378 1114153 + End1 3342336 4587520 2359296 4442299 1769472 1179648 + Wr Pntr 3276800 4521984 2293760 4434669 1703936 1114112 + Rd Pntr 3276800 4521984 2293760 4442299 1703936 1114112 + Length 118 108 197 7630 442 41 + + Number 685 694 695 698 752 760 + Base 2883584 4784128 2359296 1572864 4849664 4259840 + End 2887065 4784236 2359355 1572870 4849676 4266802 + End1 2949120 4849664 2424832 1638400 4915200 4325376 + Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840 + Rd Pntr 2883584 4784128 2359296 1572864 4849676 4259840 + Length 3481 108 59 6 12 6962 + + 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 5111808 + End 327700 196808 262236 131272 954472 5111879 + End1 393216 262144 327680 196608 983040 5177344 + Wr Pntr 327680 196608 262144 131272 851968 5111808 + Rd Pntr 327680 196608 262144 131272 851968 5111808 + Length 20 200 92 200 102504 71 + + Number 2999 + Base 5177344 + End 5177397 + End1 5242880 + Wr Pntr 5177397 + Rd Pntr 5177397 + Length 53 + + + 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 77054 65536 65766 73514 75284 65884 + End 131072 65566 65884 75284 77054 73514 + End1 131072 65566 65884 75284 77054 73514 + Wr Pntr 77054 65536 65766 73514 75284 65884 + Rd Pntr 77054 65536 65766 73514 75284 65884 + Length 54018 30 118 1770 1770 7630 + + 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/Large_core/Atoms/vqz/O.g09_zmat b/G09/Large_core/Atoms/vqz/O.g09_zmat new file mode 100644 index 0000000..3386c80 --- /dev/null +++ b/G09/Large_core/Atoms/vqz/O.g09_zmat @@ -0,0 +1,2 @@ +0,3 +O diff --git a/G09/Large_core/Atoms/vqz/O.inp b/G09/Large_core/Atoms/vqz/O.inp new file mode 100644 index 0000000..8a85e77 --- /dev/null +++ b/G09/Large_core/Atoms/vqz/O.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T) cc-pVQZ pop=full gfprint + +G2 + +0,3 +O + + diff --git a/G09/Large_core/Atoms/vqz/O.out b/G09/Large_core/Atoms/vqz/O.out new file mode 100644 index 0000000..3e8e227 --- /dev/null +++ b/G09/Large_core/Atoms/vqz/O.out @@ -0,0 +1,2453 @@ + 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/42177/Gau-43860.inp" -scrdir="/mnt/beegfs/tmpdir/42177/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 43861. + + 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 + 29-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVQZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=2,11=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 Fri Mar 29 12:50:20 2019, MaxMem= 0 cpu: 0.0 + (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 Fri Mar 29 12:50:21 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 + --------------------------------------------------------------------- + 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 Fri Mar 29 12:50:21 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 33 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.6142000000D+05 0.1555184099D-03 + 0.9199000000D+04 0.1184405834D-02 + 0.2091000000D+04 0.6248769097D-02 + 0.5909000000D+03 0.2559127665D-01 + 0.1923000000D+03 0.8775669353D-01 + 0.6932000000D+02 0.2307291002D+00 + 0.2697000000D+02 0.4428043050D+00 + 0.1110000000D+02 0.3336804620D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.9199000000D+04 -0.7858278867D-05 + 0.5909000000D+03 -0.4745929019D-03 + 0.1923000000D+03 -0.2159162994D-02 + 0.6932000000D+02 -0.2375420471D-01 + 0.2697000000D+02 -0.1019215293D+00 + 0.1110000000D+02 -0.4532285868D+00 + 0.4682000000D+01 -0.4847930118D+00 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1428000000D+01 0.1000000000D+01 + Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.5547000000D+00 0.1000000000D+01 + Atom O1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.2067000000D+00 0.1000000000D+01 + Atom O1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.6342000000D+02 0.3132750252D-01 + 0.1466000000D+02 0.2166542485D+00 + 0.4459000000D+01 0.8352428422D+00 + Atom O1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.1531000000D+01 0.1000000000D+01 + Atom O1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.5302000000D+00 0.1000000000D+01 + Atom O1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.1750000000D+00 0.1000000000D+01 + Atom O1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.3775000000D+01 0.1000000000D+01 + Atom O1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.1300000000D+01 0.1000000000D+01 + Atom O1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000 + 0.4440000000D+00 0.1000000000D+01 + Atom O1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000 + 0.2666000000D+01 0.1000000000D+01 + Atom O1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000 + 0.8590000000D+00 0.1000000000D+01 + Atom O1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.000000000000 + 0.1846000000D+01 0.1000000000D+01 + There are 20 symmetry adapted cartesian basis functions of AG symmetry. + There are 6 symmetry adapted cartesian basis functions of B1G symmetry. + There are 6 symmetry adapted cartesian basis functions of B2G symmetry. + There are 6 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 10 symmetry adapted cartesian basis functions of B1U symmetry. + There are 10 symmetry adapted cartesian basis functions of B2U symmetry. + There are 10 symmetry adapted cartesian basis functions of B3U symmetry. + There are 14 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of B1G symmetry. + There are 5 symmetry adapted basis functions of B2G symmetry. + There are 5 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 8 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. + 55 basis functions, 89 primitive gaussians, 70 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 Fri Mar 29 12:50:21 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. + NBasis= 55 RedAO= T EigKep= 7.55D-02 NBF= 14 5 5 5 2 8 8 8 + NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 14 5 5 5 2 8 8 8 + Leave Link 302 at Fri Mar 29 12:50:21 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Mar 29 12:50:21 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.75D-01 ExpMax= 6.14D+04 ExpMxC= 5.91D+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= -74.6245798433020 + 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) (A1G) (EG) (EG) (T2G) (T2G) + (T2G) (A1G) (EG) (EG) (?A) (?A) (?A) (?A) (?A) + (?A) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A2U) + (T2U) (T2U) (T2U) (EG) (EG) (T2G) (T2G) (T2G) + (A1G) + Leave Link 401 at Fri Mar 29 12:50:22 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=5758472. + IVT= 34895 IEndB= 34895 NGot= 33554432 MDV= 33204941 + LenX= 33204941 LenY= 33199600 + 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= 1540 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= -74.7940229068338 + DIIS: error= 8.37D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -74.7940229068338 IErMin= 1 ErrMin= 8.37D-02 + ErrMax= 8.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-01 BMatP= 1.10D-01 + IDIUse=3 WtCom= 1.63D-01 WtEn= 8.37D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.752 Goal= None Shift= 0.000 + GapD= 0.752 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.18D-03 MaxDP=4.82D-02 OVMax= 8.02D-02 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8090062057685 Delta-E= -0.014983298935 Rises=F Damp=F + DIIS: error= 1.62D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -74.8090062057685 IErMin= 2 ErrMin= 1.62D-02 + ErrMax= 1.62D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-03 BMatP= 1.10D-01 + IDIUse=3 WtCom= 8.38D-01 WtEn= 1.62D-01 + Coeff-Com: 0.197D-01 0.980D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.165D-01 0.983D+00 + Gap= 0.709 Goal= None Shift= 0.000 + RMSDP=8.44D-04 MaxDP=1.79D-02 DE=-1.50D-02 OVMax= 3.21D-02 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8103238053580 Delta-E= -0.001317599589 Rises=F Damp=F + DIIS: error= 8.15D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -74.8103238053580 IErMin= 3 ErrMin= 8.15D-03 + ErrMax= 8.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-04 BMatP= 3.18D-03 + IDIUse=3 WtCom= 9.18D-01 WtEn= 8.15D-02 + Coeff-Com: -0.191D-01 0.345D+00 0.674D+00 + Coeff-En: 0.000D+00 0.225D+00 0.775D+00 + Coeff: -0.175D-01 0.335D+00 0.683D+00 + Gap= 0.724 Goal= None Shift= 0.000 + RMSDP=3.01D-04 MaxDP=6.39D-03 DE=-1.32D-03 OVMax= 1.21D-02 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8108411452726 Delta-E= -0.000517339915 Rises=F Damp=F + DIIS: error= 5.45D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -74.8108411452726 IErMin= 4 ErrMin= 5.45D-04 + ErrMax= 5.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-06 BMatP= 9.12D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.45D-03 + Coeff-Com: 0.447D-02-0.885D-01-0.165D+00 0.125D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.444D-02-0.881D-01-0.164D+00 0.125D+01 + Gap= 0.723 Goal= None Shift= 0.000 + RMSDP=1.76D-05 MaxDP=3.72D-04 DE=-5.17D-04 OVMax= 7.61D-04 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8108432286115 Delta-E= -0.000002083339 Rises=F Damp=F + DIIS: error= 7.05D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -74.8108432286115 IErMin= 5 ErrMin= 7.05D-05 + ErrMax= 7.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-08 BMatP= 1.65D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.418D-03-0.646D-02-0.135D-01-0.751D-01 0.109D+01 + Coeff: 0.418D-03-0.646D-02-0.135D-01-0.751D-01 0.109D+01 + Gap= 0.723 Goal= None Shift= 0.000 + RMSDP=3.81D-06 MaxDP=9.66D-05 DE=-2.08D-06 OVMax= 1.57D-04 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8108432934404 Delta-E= -0.000000064829 Rises=F Damp=F + DIIS: error= 1.14D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -74.8108432934404 IErMin= 6 ErrMin= 1.14D-05 + ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 4.96D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.104D-03 0.220D-02 0.306D-02-0.136D-01-0.143D+00 0.115D+01 + Coeff: -0.104D-03 0.220D-02 0.306D-02-0.136D-01-0.143D+00 0.115D+01 + Gap= 0.723 Goal= None Shift= 0.000 + RMSDP=7.14D-07 MaxDP=1.58D-05 DE=-6.48D-08 OVMax= 2.22D-05 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8108432950375 Delta-E= -0.000000001597 Rises=F Damp=F + DIIS: error= 3.72D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -74.8108432950375 IErMin= 7 ErrMin= 3.72D-07 + ErrMax= 3.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-12 BMatP= 1.55D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.467D-05-0.110D-03-0.126D-03 0.141D-02-0.829D-04-0.813D-01 + Coeff-Com: 0.108D+01 + Coeff: 0.467D-05-0.110D-03-0.126D-03 0.141D-02-0.829D-04-0.813D-01 + Coeff: 0.108D+01 + Gap= 0.723 Goal= None Shift= 0.000 + RMSDP=3.83D-08 MaxDP=1.03D-06 DE=-1.60D-09 OVMax= 1.33D-06 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8108432950411 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 2.29D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -74.8108432950411 IErMin= 8 ErrMin= 2.29D-08 + ErrMax= 2.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-14 BMatP= 2.49D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.348D-06 0.105D-04 0.829D-05-0.960D-04-0.295D-03 0.108D-01 + Coeff-Com: -0.148D+00 0.114D+01 + Coeff: -0.348D-06 0.105D-04 0.829D-05-0.960D-04-0.295D-03 0.108D-01 + Coeff: -0.148D+00 0.114D+01 + Gap= 0.723 Goal= None Shift= 0.000 + RMSDP=1.47D-09 MaxDP=4.23D-08 DE=-3.61D-12 OVMax= 3.31D-08 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -74.8108432950 A.U. after 8 cycles + NFock= 8 Conv=0.15D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 7.481200979530D+01 PE=-1.780736994146D+02 EE= 2.845084632426D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Fri Mar 29 12:50:23 2019, MaxMem= 33554432 cpu: 1.1 + (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= 1.75D-01 ExpMax= 6.14D+04 ExpMxC= 5.91D+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 8.77D-05 + Largest core mixing into a valence orbital is 1.25D-05 + Largest valence mixing into a core orbital is 1.30D-04 + Largest core mixing into a valence orbital is 5.50D-05 + Range of M.O.s used for correlation: 2 55 + NBasis= 55 NAE= 5 NBE= 3 NFC= 1 NFV= 0 + NROrb= 54 NOA= 4 NOB= 2 NVA= 50 NVB= 52 + Singles contribution to E2= -0.4372848414D-02 + Leave Link 801 at Fri Mar 29 12:50:24 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= 4 LenV= 33219893 + LASXX= 37381 LTotXX= 37381 LenRXX= 37381 + LTotAB= 40301 MaxLAS= 536760 LenRXY= 536760 + NonZer= 591192 LenScr= 1441792 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2015933 + 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= 33219893 + LASXX= 19204 LTotXX= 19204 LenRXX= 268380 + LTotAB= 17741 MaxLAS= 268380 LenRXY= 17741 + NonZer= 295596 LenScr= 786432 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1072553 + 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 = 0.6280623174D-02 E2= -0.3342730328D-01 + alpha-beta T2 = 0.2281880593D-01 E2= -0.1218458701D+00 + beta-beta T2 = 0.1000862800D-02 E2= -0.4700213473D-02 + ANorm= 0.1015755707D+01 + E2 = -0.1643462353D+00 EUMP2 = -0.74975189530318D+02 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.74810843295D+02 E(PMP2)= -0.74975189530D+02 + Leave Link 804 at Fri Mar 29 12:50:27 2019, MaxMem= 33554432 cpu: 2.7 + (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=5706150. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1540 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)= 0.16220290D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.3611157D-02 conv= 1.00D-05. + RLE energy= -0.1619014021 + E3= -0.13766684D-01 EROMP3= -0.74988956214D+02 + E4(SDQ)= -0.57882491D-03 ROMP4(SDQ)= -0.74989535039D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.16186262 E(Corr)= -74.972705917 + NORM(A)= 0.10151248D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 8.1967381D-02 conv= 1.00D-05. + RLE energy= -0.1640363236 + DE(Corr)= -0.17538637 E(CORR)= -74.986229669 Delta=-1.35D-02 + NORM(A)= 0.10156466D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 7.2624428D-02 conv= 1.00D-05. + RLE energy= -0.1708667681 + DE(Corr)= -0.17578141 E(CORR)= -74.986624702 Delta=-3.95D-04 + NORM(A)= 0.10176091D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 4.0396537D-02 conv= 1.00D-05. + RLE energy= -0.1796357557 + DE(Corr)= -0.17715448 E(CORR)= -74.987997778 Delta=-1.37D-03 + NORM(A)= 0.10206937D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 4.7147459D-03 conv= 1.00D-05. + RLE energy= -0.1805933551 + DE(Corr)= -0.17899456 E(CORR)= -74.989837851 Delta=-1.84D-03 + NORM(A)= 0.10210918D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 8.4012407D-03 conv= 1.00D-05. + RLE energy= -0.1788443184 + DE(Corr)= -0.17919955 E(CORR)= -74.990042846 Delta=-2.05D-04 + NORM(A)= 0.10204373D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.5234929D-04 conv= 1.00D-05. + RLE energy= -0.1788520447 + DE(Corr)= -0.17884826 E(CORR)= -74.989691554 Delta= 3.51D-04 + NORM(A)= 0.10204399D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 3.8268513D-05 conv= 1.00D-05. + RLE energy= -0.1788496517 + DE(Corr)= -0.17884999 E(CORR)= -74.989693285 Delta=-1.73D-06 + NORM(A)= 0.10204388D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 8.6558715D-06 conv= 1.00D-05. + RLE energy= -0.1788495238 + DE(Corr)= -0.17884955 E(CORR)= -74.989692845 Delta= 4.40D-07 + NORM(A)= 0.10204387D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 2.8019118D-06 conv= 1.00D-05. + RLE energy= -0.1788495014 + DE(Corr)= -0.17884950 E(CORR)= -74.989692797 Delta= 4.72D-08 + NORM(A)= 0.10204387D+01 + CI/CC converged in 10 iterations to DelEn= 4.72D-08 Conv= 1.00D-07 ErrA1= 2.80D-06 Conv= 1.00D-05 + Largest amplitude= 4.08D-02 + Time for triples= 37.68 seconds. + T4(CCSD)= -0.37843208D-02 + T5(CCSD)= 0.20377392D-04 + CCSD(T)= -0.74993456741D+02 + Discarding MO integrals. + Leave Link 913 at Fri Mar 29 12:55:30 2019, MaxMem= 33554432 cpu: 41.4 + (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) (?A) (?A) (?A) + Virtual (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) + (?A) (?A) (?A) (?A) (?A) (A2U) (?A) (?A) (?A) + (?A) (A1G) (EG) (?B) (?B) (?B) (EG) (T2G) (?B) + (?B) (?B) (T2G) (?B) (?B) (?B) (T2G) (?C) (?C) + (?C) (?C) (?C) (?C) (A2U) (?C) (?C) (?C) (EG) + (T2G) (T2G) (T2G) (EG) (A1G) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -20.70493 -1.40351 -0.70144 -0.70144 -0.60582 + Alpha virt. eigenvalues -- 0.52043 0.52043 0.55483 0.57321 1.15306 + Alpha virt. eigenvalues -- 1.15306 1.18626 1.18626 1.19589 2.53946 + Alpha virt. eigenvalues -- 2.53946 2.60928 3.31809 3.31809 3.35287 + Alpha virt. eigenvalues -- 3.35287 3.37382 3.37382 3.38075 3.59058 + Alpha virt. eigenvalues -- 3.95819 3.95819 4.01947 4.01947 4.03866 + Alpha virt. eigenvalues -- 9.19192 9.19192 9.23035 9.23035 9.25771 + Alpha virt. eigenvalues -- 9.25771 9.27409 9.27409 9.27955 10.17689 + Alpha virt. eigenvalues -- 10.17689 10.24924 11.30727 11.30727 11.36001 + Alpha virt. eigenvalues -- 11.36001 11.39174 11.39174 11.40231 12.33618 + Alpha virt. eigenvalues -- 12.33618 12.40065 12.40065 12.42196 39.94211 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O O O O + Eigenvalues -- -20.70493 -1.40351 -0.70144 -0.70144 -0.60582 + 1 1 O 1S 0.58644 -0.13229 0.00000 0.00000 0.00000 + 2 2S -0.44773 0.23763 0.00000 0.00000 0.00000 + 3 3S 0.01741 0.28902 0.00000 0.00000 0.00000 + 4 4S -0.00288 0.58621 0.00000 0.00000 0.00000 + 5 5S 0.00077 0.27749 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.19613 + 7 6PY 0.00000 0.00000 0.00000 0.19613 0.00000 + 8 6PZ 0.00000 0.00000 0.18961 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.36685 + 10 7PY 0.00000 0.00000 0.00000 0.36685 0.00000 + 11 7PZ 0.00000 0.00000 0.34742 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 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55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 14F+1 0.00005 + 42 14F-1 0.00000 0.00005 + 43 14F+2 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 14F-3 0.00000 + 47 15G 0 0.00000 0.00000 + 48 15G+1 0.00000 0.00000 0.00000 + 49 15G-1 0.00000 0.00000 0.00000 0.00000 + 50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 15G-2 0.00000 + 52 15G+3 0.00000 0.00000 + 53 15G-3 0.00000 0.00000 0.00000 + 54 15G+4 0.00000 0.00000 0.00000 0.00000 + 55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.16153 0.58076 0.58076 0.00000 + 2 2S 0.79682 0.39841 0.39841 0.00000 + 3 3S 0.44583 0.22292 0.22292 0.00000 + 4 4S 1.11391 0.55696 0.55696 0.00000 + 5 5S 0.48188 0.24094 0.24094 0.00000 + 6 6PX 0.11273 0.11273 0.00000 0.11273 + 7 6PY 0.11273 0.11273 0.00000 0.11273 + 8 6PZ 0.21046 0.10523 0.10523 0.00000 + 9 7PX 0.32408 0.32408 0.00000 0.32408 + 10 7PY 0.32408 0.32408 0.00000 0.32408 + 11 7PZ 0.59925 0.29962 0.29962 0.00000 + 12 8PX 0.42120 0.42120 0.00000 0.42120 + 13 8PY 0.42120 0.42120 0.00000 0.42120 + 14 8PZ 0.81134 0.40567 0.40567 0.00000 + 15 9PX 0.14191 0.14191 0.00000 0.14191 + 16 9PY 0.14191 0.14191 0.00000 0.14191 + 17 9PZ 0.37890 0.18945 0.18945 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 12D 0 0.00003 0.00002 0.00002 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00001 0.00001 0.00001 0.00000 + 34 13F+1 0.00002 0.00002 0.00000 0.00002 + 35 13F-1 0.00002 0.00002 0.00000 0.00002 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00004 0.00002 0.00002 0.00000 + 41 14F+1 0.00006 0.00006 0.00000 0.00006 + 42 14F-1 0.00006 0.00006 0.00000 0.00006 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 + 47 15G 0 0.00000 0.00000 0.00000 0.00000 + 48 15G+1 0.00000 0.00000 0.00000 0.00000 + 49 15G-1 0.00000 0.00000 0.00000 0.00000 + 50 15G+2 0.00000 0.00000 0.00000 0.00000 + 51 15G-2 0.00000 0.00000 0.00000 0.00000 + 52 15G+3 0.00000 0.00000 0.00000 0.00000 + 53 15G-3 0.00000 0.00000 0.00000 0.00000 + 54 15G+4 0.00000 0.00000 0.00000 0.00000 + 55 15G-4 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): = 11.1487 + 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= -4.5915 YY= -4.5915 ZZ= -5.8123 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.4069 YY= 0.4069 ZZ= -0.8139 + 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= -3.0147 YYYY= -3.0147 ZZZZ= -4.6631 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.0049 XXZZ= -1.2797 YYZZ= -1.2797 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-1.780736995252D+02 KE= 7.481200979530D+01 + Symmetry AG KE= 6.464316508397D+01 + Symmetry B1G KE=-8.257272668379D-55 + Symmetry B2G KE= 3.562423982027D-37 + Symmetry B3G KE= 3.562423982026D-37 + Symmetry AU KE= 3.613358055263D-36 + Symmetry B1U KE= 4.913605638381D+00 + Symmetry B2U KE= 2.627619536474D+00 + Symmetry B3U KE= 2.627619536474D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -20.704927 29.223460 + 2 (A1G)--O -1.403511 3.098122 + 3 O -0.701439 2.456803 + 4 O -0.701439 2.627620 + 5 O -0.605821 2.627620 + 6 V 0.520433 1.185055 + 7 V 0.520433 1.185055 + 8 V 0.554828 1.325828 + 9 (T2G)--V 0.573214 1.617554 + 10 (T2G)--V 1.153056 1.497354 + 11 (T2G)--V 1.153056 1.497354 + 12 (T2G)--V 1.186255 1.497364 + 13 (T2G)--V 1.186255 1.497364 + 14 (T2G)--V 1.195891 1.497581 + 15 V 2.539464 5.184927 + 16 V 2.539464 5.184927 + 17 V 2.609282 5.235719 + 18 V 3.318090 3.740556 + 19 V 3.318090 3.740556 + 20 (A2U)--V 3.352868 3.740288 + 21 V 3.352868 3.740288 + 22 V 3.373816 3.739881 + 23 V 3.373816 3.739881 + 24 V 3.380751 3.740368 + 25 (A1G)--V 3.590578 9.023023 + 26 (EG)--V 3.958195 5.386438 + 27 V 3.958195 5.386438 + 28 V 4.019473 5.387391 + 29 V 4.019473 5.387391 + 30 (EG)--V 4.038663 5.387478 + 31 (T2G)--V 9.191925 10.153000 + 32 V 9.191925 10.153000 + 33 V 9.230349 10.153000 + 34 V 9.230349 10.153000 + 35 (T2G)--V 9.257711 10.152902 + 36 V 9.257711 10.152902 + 37 V 9.274095 10.152804 + 38 V 9.274095 10.152804 + 39 (T2G)--V 9.279550 10.152766 + 40 V 10.176886 19.886393 + 41 V 10.176886 19.886393 + 42 V 10.249236 19.864370 + 43 V 11.307273 13.538343 + 44 V 11.307273 13.538343 + 45 V 11.360011 13.538611 + 46 (A2U)--V 11.360011 13.538611 + 47 V 11.391742 13.539440 + 48 V 11.391742 13.539440 + 49 V 11.402315 13.540227 + 50 (EG)--V 12.336183 16.743366 + 51 (T2G)--V 12.336183 16.743366 + 52 (T2G)--V 12.400649 16.742500 + 53 (T2G)--V 12.400649 16.742500 + 54 (EG)--V 12.421957 16.741998 + 55 (A1G)--V 39.942113 98.960394 + Total kinetic energy from orbitals= 8.006724886825D+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 2.053354 2.053354 -4.106708 + -------------------------------------------------------- + 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 -4.1067 297.159 106.034 99.121 0.0000 0.0000 1.0000 + 1 O(17) Bbb 2.0534 -148.579 -53.017 -49.561 0.0000 1.0000 0.0000 + Bcc 2.0534 -148.579 -53.017 -49.561 1.0000 0.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Mar 29 12:55:31 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC\CC-pVQZ\O1(3)\LOOS\29-Mar-2019\0 + \\#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,3\O\\Version=ES64L-G09R + evD.01\HF=-74.8108433\MP2=-74.9751895\MP3=-74.9889562\PUHF=-74.8108433 + \PMP2-0=-74.9751895\MP4SDQ=-74.989535\CCSD=-74.9896928\CCSD(T)=-74.993 + 4567\RMSD=1.468e-09\PG=OH [O(O1)]\\@ + + + A people that values its privileges above its principles soon loses both. + -- Dwight D. Eisenhower + Job cpu time: 0 days 0 hours 0 minutes 47.3 seconds. + File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Fri Mar 29 12:55:31 2019. diff --git a/G09/Large_core/Atoms/vqz/P.g09_zmat b/G09/Large_core/Atoms/vqz/P.g09_zmat new file mode 100644 index 0000000..cf585a3 --- /dev/null +++ b/G09/Large_core/Atoms/vqz/P.g09_zmat @@ -0,0 +1,2 @@ +0,4 +P diff --git a/G09/Large_core/Atoms/vqz/P.inp b/G09/Large_core/Atoms/vqz/P.inp new file mode 100644 index 0000000..0070112 --- /dev/null +++ b/G09/Large_core/Atoms/vqz/P.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T) cc-pVQZ pop=full gfprint + +G2 + +0,4 +P + + diff --git a/G09/Large_core/Atoms/vqz/P.out b/G09/Large_core/Atoms/vqz/P.out new file mode 100644 index 0000000..172244c --- /dev/null +++ b/G09/Large_core/Atoms/vqz/P.out @@ -0,0 +1,2728 @@ + 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/42177/Gau-43873.inp" -scrdir="/mnt/beegfs/tmpdir/42177/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 43874. + + 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 + 29-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVQZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=2,11=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 Fri Mar 29 12:55:31 2019, MaxMem= 0 cpu: 0.0 + (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 Fri Mar 29 12:55:31 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 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 Fri Mar 29 12:55:31 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 14 primitive shells out of 67 were deleted. + AO basis set (Overlap normalization): + Atom P1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.6152000000D+06 0.2473994318D-04 + 0.9212000000D+05 0.1923907731D-03 + 0.2095000000D+05 0.1011599217D-02 + 0.5920000000D+04 0.4270806046D-02 + 0.1922000000D+04 0.1540920507D-01 + 0.6880000000D+03 0.4857297709D-01 + 0.2650000000D+03 0.1299736593D+00 + 0.1082000000D+03 0.2742302340D+00 + 0.4622000000D+02 0.3846149291D+00 + 0.2023000000D+02 0.2549007166D+00 + 0.7859000000D+01 0.4067571185D-01 + Atom P1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.5920000000D+04 -0.4010684848D-05 + 0.1922000000D+04 -0.9656776113D-04 + 0.6880000000D+03 -0.8454445823D-03 + 0.2650000000D+03 -0.6365377814D-02 + 0.1082000000D+03 -0.3316757972D-01 + 0.4622000000D+02 -0.1243565272D+00 + 0.2023000000D+02 -0.1842449784D+00 + 0.7859000000D+01 0.3131277732D+00 + 0.3547000000D+01 0.8648793888D+00 + Atom P1 Shell 3 S 7 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.6880000000D+03 -0.4808451754D-04 + 0.1082000000D+03 -0.5532156487D-03 + 0.4622000000D+02 0.1276306969D-02 + 0.2023000000D+02 0.2559364523D-02 + 0.7859000000D+01 -0.6892250438D-02 + 0.3547000000D+01 -0.2578428363D+00 + 0.1564000000D+01 -0.7609847455D+00 + Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.4888000000D+00 0.1000000000D+01 + Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.2266000000D+00 0.1000000000D+01 + Atom P1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.9331000000D-01 0.1000000000D+01 + Atom P1 Shell 7 P 7 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.1367000000D+04 0.4190111243D-03 + 0.3240000000D+03 0.3529071195D-02 + 0.1046000000D+03 0.1908256829D-01 + 0.3937000000D+02 0.7107705345D-01 + 0.1626000000D+02 0.2028507279D+00 + 0.7056000000D+01 0.3634806689D+00 + 0.3130000000D+01 0.4955614597D+00 + Atom P1 Shell 8 P 7 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 + 0.1367000000D+04 -0.5697368158D-04 + 0.1046000000D+03 -0.4490956513D-02 + 0.3937000000D+02 -0.1614039451D-01 + 0.1626000000D+02 -0.1453020127D+00 + 0.7056000000D+01 -0.2486580254D+00 + 0.3130000000D+01 -0.9389917049D+00 + 0.1394000000D+01 0.1467238035D+01 + Atom P1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 + 0.5179000000D+00 0.1000000000D+01 + Atom P1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.2032000000D+00 0.1000000000D+01 + Atom P1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 + 0.7698000000D-01 0.1000000000D+01 + Atom P1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000 + 0.1650000000D+00 0.1000000000D+01 + Atom P1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000 + 0.4130000000D+00 0.1000000000D+01 + Atom P1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000 + 0.1036000000D+01 0.1000000000D+01 + Atom P1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000 + 0.2800000000D+00 0.1000000000D+01 + Atom P1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.000000000000 + 0.7030000000D+00 0.1000000000D+01 + Atom P1 Shell 17 G 1 bf 51 - 59 0.000000000000 0.000000000000 0.000000000000 + 0.5970000000D+00 0.1000000000D+01 + There are 21 symmetry adapted cartesian basis functions of AG symmetry. + There are 6 symmetry adapted cartesian basis functions of B1G symmetry. + There are 6 symmetry adapted cartesian basis functions of B2G symmetry. + There are 6 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 11 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 15 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of B1G symmetry. + There are 5 symmetry adapted basis functions of B2G symmetry. + There are 5 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 9 symmetry adapted basis functions of B1U symmetry. + There are 9 symmetry adapted basis functions of B2U symmetry. + There are 9 symmetry adapted basis functions of B3U symmetry. + 59 basis functions, 134 primitive gaussians, 74 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 Fri Mar 29 12:55:32 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= 59 RedAO= T EigKep= 2.47D-02 NBF= 15 5 5 5 2 9 9 9 + NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 15 5 5 5 2 9 9 9 + Leave Link 302 at Fri Mar 29 12:55:32 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Mar 29 12:55:32 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 7.70D-02 ExpMax= 6.15D+05 ExpMxC= 1.92D+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= -340.230669829922 + 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) (?A) (?A) (?A) (A2U) (?A) (?A) (?A) (T2G) + (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) + (T2G) (T2G) (T2G) (EG) (EG) (A1G) (EG) (EG) (T2G) + (T2G) (T2G) (T1G) (T1G) (T1G) (?A) (?A) (?A) (?A) + (?A) (?A) (A2U) (T1U) (T1U) (T1U) (A1G) + The electronic state of the initial guess is 4-A1G. + Leave Link 401 at Fri Mar 29 12:55:32 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=6166229. + IVT= 36771 IEndB= 36771 NGot= 33554432 MDV= 33102763 + LenX= 33102763 LenY= 33096846 + 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= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -340.696166945674 + DIIS: error= 9.12D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -340.696166945674 IErMin= 1 ErrMin= 9.12D-02 + ErrMax= 9.12D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-01 BMatP= 1.18D-01 + IDIUse=3 WtCom= 8.84D-02 WtEn= 9.12D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.367 Goal= None Shift= 0.000 + GapD= 0.367 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=3.61D-03 MaxDP=1.05D-01 OVMax= 7.79D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -340.706284120420 Delta-E= -0.010117174746 Rises=F Damp=T + DIIS: error= 4.33D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -340.706284120420 IErMin= 2 ErrMin= 4.33D-02 + ErrMax= 4.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-02 BMatP= 1.18D-01 + IDIUse=3 WtCom= 5.67D-01 WtEn= 4.33D-01 + Coeff-Com: -0.820D+00 0.182D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.465D+00 0.147D+01 + Gap= 0.359 Goal= None Shift= 0.000 + RMSDP=1.14D-03 MaxDP=2.47D-02 DE=-1.01D-02 OVMax= 6.02D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -340.715604239830 Delta-E= -0.009320119410 Rises=F Damp=F + DIIS: error= 7.14D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -340.715604239830 IErMin= 3 ErrMin= 7.14D-03 + ErrMax= 7.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-03 BMatP= 2.64D-02 + IDIUse=3 WtCom= 9.29D-01 WtEn= 7.14D-02 + Coeff-Com: -0.352D+00 0.725D+00 0.627D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.327D+00 0.673D+00 0.653D+00 + Gap= 0.364 Goal= None Shift= 0.000 + RMSDP=1.29D-03 MaxDP=3.98D-02 DE=-9.32D-03 OVMax= 2.98D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -340.718077668989 Delta-E= -0.002473429159 Rises=F Damp=F + DIIS: error= 2.40D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -340.718077668989 IErMin= 4 ErrMin= 2.40D-03 + ErrMax= 2.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-04 BMatP= 1.41D-03 + IDIUse=3 WtCom= 9.76D-01 WtEn= 2.40D-02 + Coeff-Com: 0.376D-01-0.793D-01-0.468D+00 0.151D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.367D-01-0.774D-01-0.456D+00 0.150D+01 + Gap= 0.365 Goal= None Shift= 0.000 + RMSDP=6.95D-04 MaxDP=2.23D-02 DE=-2.47D-03 OVMax= 1.48D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -340.718330027689 Delta-E= -0.000252358700 Rises=F Damp=F + DIIS: error= 3.51D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -340.718330027689 IErMin= 5 ErrMin= 3.51D-04 + ErrMax= 3.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-06 BMatP= 1.24D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.51D-03 + Coeff-Com: -0.128D-01 0.250D-01 0.747D-01-0.621D-01 0.975D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.128D-01 0.249D-01 0.745D-01-0.618D-01 0.975D+00 + Gap= 0.365 Goal= None Shift= 0.000 + RMSDP=1.12D-04 MaxDP=3.83D-03 DE=-2.52D-04 OVMax= 2.21D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -340.718334118043 Delta-E= -0.000004090354 Rises=F Damp=F + DIIS: error= 9.66D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -340.718334118043 IErMin= 6 ErrMin= 9.66D-05 + ErrMax= 9.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-07 BMatP= 2.82D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.918D-03-0.132D-02-0.564D-02-0.473D-01-0.841D-01 0.114D+01 + Coeff: 0.918D-03-0.132D-02-0.564D-02-0.473D-01-0.841D-01 0.114D+01 + Gap= 0.365 Goal= None Shift= 0.000 + RMSDP=2.94D-05 MaxDP=9.04D-04 DE=-4.09D-06 OVMax= 6.34D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -340.718334670027 Delta-E= -0.000000551984 Rises=F Damp=F + DIIS: error= 6.20D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -340.718334670027 IErMin= 7 ErrMin= 6.20D-06 + ErrMax= 6.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-10 BMatP= 2.56D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.514D-04 0.844D-04-0.480D-04 0.347D-02-0.611D-02-0.323D-01 + Coeff-Com: 0.103D+01 + Coeff: -0.514D-04 0.844D-04-0.480D-04 0.347D-02-0.611D-02-0.323D-01 + Coeff: 0.103D+01 + Gap= 0.365 Goal= None Shift= 0.000 + RMSDP=1.63D-06 MaxDP=5.32D-05 DE=-5.52D-07 OVMax= 3.17D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -340.718334671361 Delta-E= -0.000000001335 Rises=F Damp=F + DIIS: error= 3.25D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -340.718334671361 IErMin= 8 ErrMin= 3.25D-07 + ErrMax= 3.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-12 BMatP= 7.14D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.216D-05 0.637D-05 0.212D-04-0.512D-03 0.116D-02 0.148D-02 + Coeff-Com: -0.155D+00 0.115D+01 + Coeff: -0.216D-05 0.637D-05 0.212D-04-0.512D-03 0.116D-02 0.148D-02 + Coeff: -0.155D+00 0.115D+01 + Gap= 0.365 Goal= None Shift= 0.000 + RMSDP=9.57D-08 MaxDP=2.71D-06 DE=-1.33D-09 OVMax= 1.90D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -340.718334671367 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 2.20D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -340.718334671367 IErMin= 9 ErrMin= 2.20D-08 + ErrMax= 2.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-14 BMatP= 2.91D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.777D-07-0.113D-06-0.195D-05-0.424D-05-0.287D-05 0.314D-04 + Coeff-Com: 0.879D-04-0.791D-02 0.101D+01 + Coeff: 0.777D-07-0.113D-06-0.195D-05-0.424D-05-0.287D-05 0.314D-04 + Coeff: 0.879D-04-0.791D-02 0.101D+01 + Gap= 0.365 Goal= None Shift= 0.000 + RMSDP=6.06D-09 MaxDP=1.94D-07 DE=-5.97D-12 OVMax= 1.34D-07 + + SCF Done: E(ROHF) = -340.718334671 A.U. after 9 cycles + NFock= 9 Conv=0.61D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.5000 = 3.7500 S= 1.5000 + = 0.000000000000E+00 + KE= 3.407187475864D+02 PE=-8.122223465114D+02 EE= 1.307852642536D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 3.7500, after 3.7500 + Leave Link 502 at Fri Mar 29 12:55:34 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= 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= 7.70D-02 ExpMax= 6.15D+05 ExpMxC= 1.92D+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 4.85D-04 + Largest core mixing into a valence orbital is 1.91D-04 + Largest valence mixing into a core orbital is 5.70D-04 + Largest core mixing into a valence orbital is 2.77D-04 + Range of M.O.s used for correlation: 6 59 + NBasis= 59 NAE= 9 NBE= 6 NFC= 5 NFV= 0 + NROrb= 54 NOA= 4 NOB= 1 NVA= 50 NVB= 53 + Singles contribution to E2= -0.2438567493D-03 + Leave Link 801 at Fri Mar 29 12:55:35 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= 2 MOrb= 4 LenV= 33193263 + LASXX= 37381 LTotXX= 37381 LenRXX= 37381 + LTotAB= 40301 MaxLAS= 599400 LenRXY= 599400 + NonZer= 654480 LenScr= 1441792 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2078573 + 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= 33193263 + LASXX= 9814 LTotXX= 9814 LenRXX= 149850 + LTotAB= 9144 MaxLAS= 149850 LenRXY= 9144 + NonZer= 163620 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 879890 + 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 = 0.1216717760D-01 E2= -0.2368890255D-01 + alpha-beta T2 = 0.3266829425D-01 E2= -0.6525564083D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1022253891D+01 + E2 = -0.8918840013D-01 EUMP2 = -0.34080752307150D+03 + (S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01 + E(PUHF)= -0.34071833467D+03 E(PMP2)= -0.34080752307D+03 + Leave Link 804 at Fri Mar 29 12:55:39 2019, MaxMem= 33554432 cpu: 3.8 + (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=6087891. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1770 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)= 0.18323245D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.3222163D-02 conv= 1.00D-05. + RLE energy= -0.0861913899 + E3= -0.15228758D-01 EROMP3= -0.34082275183D+03 + E4(SDQ)= -0.11338367D-02 ROMP4(SDQ)= -0.34082388567D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.86087126E-01 E(Corr)= -340.80442180 + NORM(A)= 0.10205685D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 1.2690046D-01 conv= 1.00D-05. + RLE energy= -0.0887224856 + DE(Corr)= -0.10091791 E(CORR)= -340.81925258 Delta=-1.48D-02 + NORM(A)= 0.10219976D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 1.1014499D-01 conv= 1.00D-05. + RLE energy= -0.1001189423 + DE(Corr)= -0.10143259 E(CORR)= -340.81976726 Delta=-5.15D-04 + NORM(A)= 0.10295258D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 3.2972781D-02 conv= 1.00D-05. + RLE energy= -0.1025046887 + DE(Corr)= -0.10391645 E(CORR)= -340.82225112 Delta=-2.48D-03 + NORM(A)= 0.10313797D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 1.6771900D-02 conv= 1.00D-05. + RLE energy= -0.1048290894 + DE(Corr)= -0.10446074 E(CORR)= -340.82279541 Delta=-5.44D-04 + NORM(A)= 0.10331965D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 1.0579475D-03 conv= 1.00D-05. + RLE energy= -0.1049776812 + DE(Corr)= -0.10494950 E(CORR)= -340.82328418 Delta=-4.89D-04 + NORM(A)= 0.10333146D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 4.4389923D-05 conv= 1.00D-05. + RLE energy= -0.1049813878 + DE(Corr)= -0.10498064 E(CORR)= -340.82331531 Delta=-3.11D-05 + NORM(A)= 0.10333173D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 1.2128143D-05 conv= 1.00D-05. + RLE energy= -0.1049812425 + DE(Corr)= -0.10498129 E(CORR)= -340.82331596 Delta=-6.51D-07 + NORM(A)= 0.10333173D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 14 + NAB= 4 NAA= 6 NBB= 0. + Norm of the A-vectors is 4.2815809D-06 conv= 1.00D-05. + RLE energy= -0.1049813383 + DE(Corr)= -0.10498131 E(CORR)= -340.82331598 Delta=-2.10D-08 + NORM(A)= 0.10333173D+01 + CI/CC converged in 9 iterations to DelEn=-2.10D-08 Conv= 1.00D-07 ErrA1= 4.28D-06 Conv= 1.00D-05 + Largest amplitude= 5.51D-02 + Time for triples= 5.28 seconds. + T4(CCSD)= -0.45362855D-02 + T5(CCSD)= 0.39222763D-05 + CCSD(T)= -0.34082784835D+03 + Discarding MO integrals. + Leave Link 913 at Fri Mar 29 12:57:20 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 (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) + (T1U) + Virtual (A1G) (T1U) (T1U) (T1U) (EG) (T2G) (T2G) (T2G) + (EG) (?A) (?A) (?A) (A2U) (?A) (?A) (?A) (T2G) + (EG) (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (A1G) + (T2G) (T2G) (T2G) (?B) (?B) (?B) (?B) (?B) (?B) + (?A) (?A) (?A) (?A) (A2U) (?A) (?A) (EG) (T2G) + (T2G) (EG) (T2G) (T1U) (T1U) (T1U) (A1G) + The electronic state is 4-A1G. + Alpha occ. eigenvalues -- -79.97894 -7.52157 -5.41971 -5.41971 -5.41971 + Alpha occ. eigenvalues -- -0.83509 -0.39162 -0.39162 -0.39162 + Alpha virt. eigenvalues -- 0.24550 0.25894 0.25894 0.25894 0.31642 + Alpha virt. eigenvalues -- 0.31642 0.31642 0.31642 0.31642 1.00452 + Alpha virt. eigenvalues -- 1.00452 1.00452 1.00452 1.00452 1.00452 + Alpha virt. eigenvalues -- 1.00452 1.05785 1.05785 1.05785 1.05785 + Alpha virt. eigenvalues -- 1.05785 1.25709 1.25709 1.25709 1.50300 + Alpha virt. eigenvalues -- 2.82130 2.82130 2.82130 2.82130 2.82130 + Alpha virt. eigenvalues -- 2.82130 2.82130 2.82130 2.82130 2.86236 + Alpha virt. eigenvalues -- 2.86236 2.86236 2.86236 2.86236 2.86236 + Alpha virt. eigenvalues -- 2.86236 2.87825 2.87825 2.87825 2.87825 + Alpha virt. eigenvalues -- 2.87825 5.48628 5.48628 5.48628 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0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 + 51 17G 0 0.00000 0.00000 0.00000 0.00000 + 52 17G+1 0.00000 0.00000 0.00000 0.00000 + 53 17G-1 0.00000 0.00000 0.00000 0.00000 + 54 17G+2 0.00000 0.00000 0.00000 0.00000 + 55 17G-2 0.00000 0.00000 0.00000 0.00000 + 56 17G+3 0.00000 0.00000 0.00000 0.00000 + 57 17G-3 0.00000 0.00000 0.00000 0.00000 + 58 17G+4 0.00000 0.00000 0.00000 0.00000 + 59 17G-4 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): = 30.2467 + 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= -13.5610 YY= -13.5610 ZZ= -13.5610 + 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= -21.6980 YYYY= -21.6980 ZZZZ= -21.6980 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -7.2327 XXZZ= -7.2327 YYZZ= -7.2327 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-8.122223476430D+02 KE= 3.407187475864D+02 + Symmetry AG KE= 2.479593765200D+02 + Symmetry B1G KE= 2.038781198983D-60 + Symmetry B2G KE= 2.029722848819D-60 + Symmetry B3G KE= 2.179754171373D-60 + Symmetry AU KE= 5.091588246216D-60 + Symmetry B1U KE= 3.091979035545D+01 + Symmetry B2U KE= 3.091979035545D+01 + Symmetry B3U KE= 3.091979035545D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -79.978942 106.218303 + 2 (A1G)--O -7.521568 15.875893 + 3 (T1U)--O -5.419711 14.777738 + 4 (T1U)--O -5.419711 14.777738 + 5 (T1U)--O -5.419711 14.777738 + 6 (A1G)--O -0.835086 1.885492 + 7 (T1U)--O -0.391616 1.364314 + 8 (T1U)--O -0.391616 1.364314 + 9 (T1U)--O -0.391616 1.364314 + 10 (A1G)--V 0.245504 0.857733 + 11 (T1U)--V 0.258940 0.667979 + 12 (T1U)--V 0.258940 0.667979 + 13 (T1U)--V 0.258940 0.667979 + 14 (EG)--V 0.316424 0.627794 + 15 (T2G)--V 0.316424 0.627794 + 16 (T2G)--V 0.316424 0.627794 + 17 (T2G)--V 0.316424 0.627794 + 18 (EG)--V 0.316424 0.627794 + 19 V 1.004518 1.196559 + 20 V 1.004518 1.196559 + 21 V 1.004518 1.196559 + 22 (A2U)--V 1.004518 1.196559 + 23 V 1.004518 1.196559 + 24 V 1.004518 1.196559 + 25 V 1.004518 1.196559 + 26 (T2G)--V 1.057850 1.867740 + 27 (EG)--V 1.057850 1.867740 + 28 (T2G)--V 1.057850 1.867740 + 29 (T2G)--V 1.057850 1.867740 + 30 (EG)--V 1.057850 1.867740 + 31 (T1U)--V 1.257093 3.662265 + 32 (T1U)--V 1.257093 3.662265 + 33 (T1U)--V 1.257093 3.662265 + 34 (A1G)--V 1.503005 5.051951 + 35 (T2G)--V 2.821302 3.283500 + 36 (T2G)--V 2.821302 3.283500 + 37 (T2G)--V 2.821302 3.283500 + 38 V 2.821302 3.283500 + 39 V 2.821302 3.283500 + 40 V 2.821302 3.283500 + 41 V 2.821302 3.283500 + 42 V 2.821302 3.283500 + 43 V 2.821302 3.283500 + 44 V 2.862364 3.768301 + 45 V 2.862364 3.768301 + 46 V 2.862364 3.768301 + 47 V 2.862364 3.768301 + 48 (A2U)--V 2.862364 3.768301 + 49 V 2.862364 3.768301 + 50 V 2.862364 3.768301 + 51 (EG)--V 2.878252 4.737175 + 52 (T2G)--V 2.878252 4.737175 + 53 (T2G)--V 2.878252 4.737175 + 54 (EG)--V 2.878252 4.737175 + 55 (T2G)--V 2.878252 4.737175 + 56 (T1U)--V 5.486282 9.031471 + 57 (T1U)--V 5.486282 9.031471 + 58 (T1U)--V 5.486282 9.031471 + 59 (A1G)--V 12.323776 22.395072 + Total kinetic energy from orbitals= 3.448116887262D+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 Fri Mar 29 12:57:21 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC\CC-pVQZ\P1(4)\LOOS\29-Mar-2019\0 + \\#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,4\P\\Version=ES64L-G09R + evD.01\State=4-A1G\HF=-340.7183347\MP2=-340.8075231\MP3=-340.8227518\P + UHF=-340.7183347\PMP2-0=-340.8075231\MP4SDQ=-340.8238857\CCSD=-340.823 + 316\CCSD(T)=-340.8278483\RMSD=6.057e-09\PG=OH [O(P1)]\\@ + + + LOVE IS BLIND, THAT'S WHY ALL THE WORLD LOVES A LOUVER. + Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. + File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Mar 29 12:57:21 2019. diff --git a/G09/Large_core/Atoms/vqz/S.g09_zmat b/G09/Large_core/Atoms/vqz/S.g09_zmat new file mode 100644 index 0000000..e217193 --- /dev/null +++ b/G09/Large_core/Atoms/vqz/S.g09_zmat @@ -0,0 +1,2 @@ +0,3 +S diff --git a/G09/Large_core/Atoms/vqz/S.inp b/G09/Large_core/Atoms/vqz/S.inp new file mode 100644 index 0000000..884dd4c --- /dev/null +++ b/G09/Large_core/Atoms/vqz/S.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T) cc-pVQZ pop=full gfprint + +G2 + +0,3 +S + + diff --git a/G09/Large_core/Atoms/vqz/S.out b/G09/Large_core/Atoms/vqz/S.out new file mode 100644 index 0000000..2f8c466 --- /dev/null +++ b/G09/Large_core/Atoms/vqz/S.out @@ -0,0 +1,2743 @@ + 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/42177/Gau-43879.inp" -scrdir="/mnt/beegfs/tmpdir/42177/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 43880. + + 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 + 29-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVQZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=2,11=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 Fri Mar 29 12:57:21 2019, MaxMem= 0 cpu: 0.0 + (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 Fri Mar 29 12:57:22 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 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 Fri Mar 29 12:57:22 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 14 primitive shells out of 67 were deleted. + AO basis set (Overlap normalization): + Atom S1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.7278000000D+06 0.2359232536D-04 + 0.1090000000D+06 0.1834208777D-03 + 0.2480000000D+05 0.9639684486D-03 + 0.7014000000D+04 0.4064016559D-02 + 0.2278000000D+04 0.1469206641D-01 + 0.8147000000D+03 0.4648841030D-01 + 0.3134000000D+03 0.1254345398D+00 + 0.1277000000D+03 0.2681680024D+00 + 0.5448000000D+02 0.3840252350D+00 + 0.2385000000D+02 0.2642471702D+00 + 0.9428000000D+01 0.4523843406D-01 + Atom S1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.2278000000D+04 -0.7348091724D-04 + 0.8147000000D+03 -0.8105353958D-03 + 0.3134000000D+03 -0.6238046038D-02 + 0.1277000000D+03 -0.3405802408D-01 + 0.5448000000D+02 -0.1289223207D+00 + 0.2385000000D+02 -0.2039321135D+00 + 0.9428000000D+01 0.2986924561D+00 + 0.4290000000D+01 0.8895985323D+00 + Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.2278000000D+04 0.1143530540D-04 + 0.8147000000D+03 -0.3176882150D-04 + 0.1277000000D+03 -0.9442977432D-03 + 0.5448000000D+02 -0.3515610549D-03 + 0.2385000000D+02 -0.3290760477D-03 + 0.9428000000D+01 0.1287512056D-02 + 0.4290000000D+01 -0.2566139864D+00 + 0.1909000000D+01 -0.7658621054D+00 + Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.6270000000D+00 0.1000000000D+01 + Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.2873000000D+00 0.1000000000D+01 + Atom S1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.1172000000D+00 0.1000000000D+01 + Atom S1 Shell 7 P 7 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.1546000000D+04 0.4554107473D-03 + 0.3664000000D+03 0.3866109169D-02 + 0.1184000000D+03 0.2063926917D-01 + 0.4453000000D+02 0.7739488471D-01 + 0.1838000000D+02 0.2136928976D+00 + 0.7965000000D+01 0.3825741159D+00 + 0.3541000000D+01 0.4610569675D+00 + Atom S1 Shell 8 P 7 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 + 0.1546000000D+04 -0.3009198936D-04 + 0.1184000000D+03 -0.2693840765D-02 + 0.4453000000D+02 -0.1158360920D-01 + 0.1838000000D+02 -0.9550844170D-01 + 0.7965000000D+01 -0.1829449776D+00 + 0.3541000000D+01 -0.6013937547D+00 + 0.1591000000D+01 0.1435924219D+01 + Atom S1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 + 0.6205000000D+00 0.1000000000D+01 + Atom S1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.2420000000D+00 0.1000000000D+01 + Atom S1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 + 0.9014000000D-01 0.1000000000D+01 + Atom S1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000 + 0.2030000000D+00 0.1000000000D+01 + Atom S1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000 + 0.5040000000D+00 0.1000000000D+01 + Atom S1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000 + 0.1250000000D+01 0.1000000000D+01 + Atom S1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000 + 0.3350000000D+00 0.1000000000D+01 + Atom S1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.000000000000 + 0.8690000000D+00 0.1000000000D+01 + Atom S1 Shell 17 G 1 bf 51 - 59 0.000000000000 0.000000000000 0.000000000000 + 0.6830000000D+00 0.1000000000D+01 + There are 21 symmetry adapted cartesian basis functions of AG symmetry. + There are 6 symmetry adapted cartesian basis functions of B1G symmetry. + There are 6 symmetry adapted cartesian basis functions of B2G symmetry. + There are 6 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 11 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 15 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of B1G symmetry. + There are 5 symmetry adapted basis functions of B2G symmetry. + There are 5 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 9 symmetry adapted basis functions of B1U symmetry. + There are 9 symmetry adapted basis functions of B2U symmetry. + There are 9 symmetry adapted basis functions of B3U symmetry. + 59 basis functions, 134 primitive gaussians, 74 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 Fri Mar 29 12:57:22 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= 59 RedAO= T EigKep= 2.33D-02 NBF= 15 5 5 5 2 9 9 9 + NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 15 5 5 5 2 9 9 9 + Leave Link 302 at Fri Mar 29 12:57:22 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Mar 29 12:57:22 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 9.01D-02 ExpMax= 7.28D+05 ExpMxC= 2.28D+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= -397.012710989545 + 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) (T2G) (T2G) (T2G) (EG) (EG) (?A) (?A) (?A) + (?A) (?A) (?A) (A2U) (T1U) (T1U) (T1U) (A1G) (A1G) + (EG) (EG) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) + (T2G) (T2G) (T2G) (EG) (EG) (?A) (?A) (?A) (A2U) + (?A) (?A) (?A) (T1U) (T1U) (T1U) (A1G) + Leave Link 401 at Fri Mar 29 12:57:23 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=6166215. + IVT= 36771 IEndB= 36771 NGot= 33554432 MDV= 33102763 + LenX= 33102763 LenY= 33096846 + 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= 1770 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= -397.488032778852 + DIIS: error= 9.54D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -397.488032778852 IErMin= 1 ErrMin= 9.54D-02 + ErrMax= 9.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-01 BMatP= 1.29D-01 + IDIUse=3 WtCom= 4.55D-02 WtEn= 9.54D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.458 Goal= None Shift= 0.000 + GapD= 0.458 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.14D-03 MaxDP=5.88D-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= -397.506011232872 Delta-E= -0.017978454019 Rises=F Damp=F + DIIS: error= 6.68D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -397.506011232872 IErMin= 2 ErrMin= 6.68D-03 + ErrMax= 6.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-03 BMatP= 1.29D-01 + IDIUse=3 WtCom= 9.33D-01 WtEn= 6.68D-02 + Coeff-Com: 0.472D-01 0.953D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.440D-01 0.956D+00 + Gap= 0.443 Goal= None Shift= 0.000 + RMSDP=6.49D-04 MaxDP=1.79D-02 DE=-1.80D-02 OVMax= 1.73D-02 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.506572794030 Delta-E= -0.000561561159 Rises=F Damp=F + DIIS: error= 1.70D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -397.506572794030 IErMin= 3 ErrMin= 1.70D-03 + ErrMax= 1.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-05 BMatP= 1.35D-03 + IDIUse=3 WtCom= 9.83D-01 WtEn= 1.70D-02 + Coeff-Com: -0.505D-02 0.158D+00 0.847D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.497D-02 0.156D+00 0.849D+00 + Gap= 0.448 Goal= None Shift= 0.000 + RMSDP=1.96D-04 MaxDP=5.55D-03 DE=-5.62D-04 OVMax= 6.34D-03 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.506629516324 Delta-E= -0.000056722293 Rises=F Damp=F + DIIS: error= 1.86D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -397.506629516324 IErMin= 4 ErrMin= 1.86D-04 + ErrMax= 1.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 7.56D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03 + Coeff-Com: -0.812D-03-0.927D-02 0.728D-01 0.937D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.811D-03-0.925D-02 0.727D-01 0.937D+00 + Gap= 0.447 Goal= None Shift= 0.000 + RMSDP=2.96D-05 MaxDP=9.82D-04 DE=-5.67D-05 OVMax= 6.88D-04 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.506630685437 Delta-E= -0.000001169113 Rises=F Damp=F + DIIS: error= 2.47D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -397.506630685437 IErMin= 5 ErrMin= 2.47D-05 + ErrMax= 2.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-08 BMatP= 1.04D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.247D-03-0.105D-02-0.281D-01-0.859D-01 0.111D+01 + Coeff: 0.247D-03-0.105D-02-0.281D-01-0.859D-01 0.111D+01 + Gap= 0.447 Goal= None Shift= 0.000 + RMSDP=3.24D-06 MaxDP=6.96D-05 DE=-1.17D-06 OVMax= 1.15D-04 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.506630708044 Delta-E= -0.000000022607 Rises=F Damp=F + DIIS: error= 3.41D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -397.506630708044 IErMin= 6 ErrMin= 3.41D-06 + ErrMax= 3.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-10 BMatP= 1.58D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.117D-04 0.342D-03 0.154D-02-0.971D-02-0.135D+00 0.114D+01 + Coeff: -0.117D-04 0.342D-03 0.154D-02-0.971D-02-0.135D+00 0.114D+01 + Gap= 0.447 Goal= None Shift= 0.000 + RMSDP=5.29D-07 MaxDP=1.24D-05 DE=-2.26D-08 OVMax= 1.76D-05 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.506630708577 Delta-E= -0.000000000533 Rises=F Damp=F + DIIS: error= 5.55D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -397.506630708577 IErMin= 7 ErrMin= 5.55D-07 + ErrMax= 5.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-12 BMatP= 2.45D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.331D-06-0.805D-04-0.945D-05 0.477D-02 0.116D-01-0.290D+00 + Coeff-Com: 0.127D+01 + Coeff: -0.331D-06-0.805D-04-0.945D-05 0.477D-02 0.116D-01-0.290D+00 + Coeff: 0.127D+01 + Gap= 0.447 Goal= None Shift= 0.000 + RMSDP=1.24D-07 MaxDP=3.58D-06 DE=-5.33D-10 OVMax= 3.15D-06 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.506630708594 Delta-E= -0.000000000017 Rises=F Damp=F + DIIS: error= 3.50D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -397.506630708594 IErMin= 8 ErrMin= 3.50D-08 + ErrMax= 3.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-14 BMatP= 6.99D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.186D-06 0.235D-05-0.273D-04-0.288D-03 0.813D-03 0.611D-02 + Coeff-Com: -0.987D-01 0.109D+01 + Coeff: 0.186D-06 0.235D-05-0.273D-04-0.288D-03 0.813D-03 0.611D-02 + Coeff: -0.987D-01 0.109D+01 + Gap= 0.447 Goal= None Shift= 0.000 + RMSDP=7.55D-09 MaxDP=1.84D-07 DE=-1.72D-11 OVMax= 1.92D-07 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -397.506630709 A.U. after 8 cycles + NFock= 8 Conv=0.76D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 3.975078441181D+02 PE=-9.468958899769D+02 EE= 1.518814151502D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Fri Mar 29 12:57:25 2019, MaxMem= 33554432 cpu: 1.3 + (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= 9.01D-02 ExpMax= 7.28D+05 ExpMxC= 2.28D+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 4.51D-04 + Largest core mixing into a valence orbital is 1.79D-04 + Largest valence mixing into a core orbital is 5.11D-04 + Largest core mixing into a valence orbital is 2.39D-04 + Range of M.O.s used for correlation: 6 59 + NBasis= 59 NAE= 9 NBE= 7 NFC= 5 NFV= 0 + NROrb= 54 NOA= 4 NOB= 2 NVA= 50 NVB= 52 + Singles contribution to E2= -0.3669479133D-02 + Leave Link 801 at Fri Mar 29 12:57:27 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= 2 MOrb= 4 LenV= 33193795 + LASXX= 37381 LTotXX= 37381 LenRXX= 37381 + LTotAB= 40301 MaxLAS= 599400 LenRXY= 599400 + NonZer= 654480 LenScr= 1441792 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2078573 + 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= 33193795 + LASXX= 19204 LTotXX= 19204 LenRXX= 299700 + LTotAB= 17741 MaxLAS= 299700 LenRXY= 17741 + NonZer= 327240 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1234945 + 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 = 0.1072952928D-01 E2= -0.2506760592D-01 + alpha-beta T2 = 0.4045339614D-01 E2= -0.1024223084D+00 + beta-beta T2 = 0.1633210717D-02 E2= -0.3602337955D-02 + ANorm= 0.1027306779D+01 + E2 = -0.1347617314D+00 EUMP2 = -0.39764139243996D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.39750663071D+03 E(PMP2)= -0.39764139244D+03 + Leave Link 804 at Fri Mar 29 12:57:31 2019, MaxMem= 33554432 cpu: 3.5 + (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=6087891. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1770 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)= 0.22928761D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.8983305D-02 conv= 1.00D-05. + RLE energy= -0.1309688617 + E3= -0.19093549D-01 EROMP3= -0.39766048599D+03 + E4(SDQ)= -0.99694073D-03 ROMP4(SDQ)= -0.39766148293D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.13085602 E(Corr)= -397.63748673 + NORM(A)= 0.10255307D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.4828770D-01 conv= 1.00D-05. + RLE energy= -0.1350456099 + DE(Corr)= -0.14950812 E(CORR)= -397.65613882 Delta=-1.87D-02 + NORM(A)= 0.10273354D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.2336440D-01 conv= 1.00D-05. + RLE energy= -0.1505335726 + DE(Corr)= -0.15030882 E(CORR)= -397.65693953 Delta=-8.01D-04 + NORM(A)= 0.10353777D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 2.6637343D-02 conv= 1.00D-05. + RLE energy= -0.1530175055 + DE(Corr)= -0.15355068 E(CORR)= -397.66018139 Delta=-3.24D-03 + NORM(A)= 0.10369781D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 9.3656265D-03 conv= 1.00D-05. + RLE energy= -0.1547089915 + DE(Corr)= -0.15415459 E(CORR)= -397.66078530 Delta=-6.04D-04 + NORM(A)= 0.10380257D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.6575376D-03 conv= 1.00D-05. + RLE energy= -0.1544475140 + DE(Corr)= -0.15450672 E(CORR)= -397.66113743 Delta=-3.52D-04 + NORM(A)= 0.10378679D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.5324428D-04 conv= 1.00D-05. + RLE energy= -0.1544577002 + DE(Corr)= -0.15445400 E(CORR)= -397.66108471 Delta= 5.27D-05 + NORM(A)= 0.10378741D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 4.7684863D-05 conv= 1.00D-05. + RLE energy= -0.1544555969 + DE(Corr)= -0.15445587 E(CORR)= -397.66108658 Delta=-1.87D-06 + NORM(A)= 0.10378730D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.2806057D-05 conv= 1.00D-05. + RLE energy= -0.1544555893 + DE(Corr)= -0.15445559 E(CORR)= -397.66108630 Delta= 2.79D-07 + NORM(A)= 0.10378730D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 3.0144253D-06 conv= 1.00D-05. + RLE energy= -0.1544555224 + DE(Corr)= -0.15445554 E(CORR)= -397.66108625 Delta= 4.91D-08 + NORM(A)= 0.10378730D+01 + CI/CC converged in 10 iterations to DelEn= 4.91D-08 Conv= 1.00D-07 ErrA1= 3.01D-06 Conv= 1.00D-05 + Largest amplitude= 5.23D-02 + Time for triples= 17.18 seconds. + T4(CCSD)= -0.58779142D-02 + T5(CCSD)= -0.46482134D-04 + CCSD(T)= -0.39766701064D+03 + Discarding MO integrals. + Leave Link 913 at Fri Mar 29 12:59:04 2019, MaxMem= 33554432 cpu: 20.2 + (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) (T1U) (T1U) (T1U) (A1G) (?A) (?A) + (?A) + Virtual (?A) (?A) (?A) (?B) (?C) (?B) (?C) (?C) (?B) (?A) + (?A) (?A) (A2U) (?A) (?A) (?A) (?B) (?C) (?C) + (?C) (?B) (?A) (?A) (?A) (?B) (?C) (?B) (?C) (?C) + (?C) (?B) (?C) (?C) (?B) (?B) (?C) (?C) (?C) (?B) + (?A) (?A) (A2U) (?A) (?A) (?A) (?A) (T1U) (T1U) + (T1U) (A1G) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -92.01244 -9.01285 -6.70465 -6.70465 -6.68486 + Alpha occ. eigenvalues -- -0.98481 -0.48053 -0.48053 -0.42314 + Alpha virt. eigenvalues -- 0.28494 0.28494 0.30736 0.31307 0.36919 + Alpha virt. eigenvalues -- 0.36919 0.39884 0.39884 0.40643 1.18454 + Alpha virt. eigenvalues -- 1.18454 1.20898 1.20898 1.22273 1.22273 + Alpha virt. eigenvalues -- 1.22624 1.22624 1.22715 1.26154 1.26154 + Alpha virt. eigenvalues -- 1.27256 1.41314 1.41314 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0.00000 0.00000 0.00000 + 55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 + 56 17G+3 0.00000 + 57 17G-3 0.00000 0.00000 + 58 17G+4 0.00000 0.00000 0.00000 + 59 17G-4 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 S 1S 1.99916 0.99958 0.99958 0.00000 + 2 2S 0.93170 0.46585 0.46585 0.00000 + 3 3S 1.00122 0.50061 0.50061 0.00000 + 4 4S 0.38917 0.19458 0.19458 0.00000 + 5 5S 1.17207 0.58604 0.58604 0.00000 + 6 6S 0.50660 0.25330 0.25330 0.00000 + 7 7PX 1.97453 0.98726 0.98726 0.00000 + 8 7PY 1.95603 0.98794 0.96810 0.01984 + 9 7PZ 1.95603 0.98794 0.96810 0.01984 + 10 8PX 0.05893 0.02946 0.02946 0.00000 + 11 8PY 0.05447 0.02846 0.02601 0.00245 + 12 8PZ 0.05447 0.02846 0.02601 0.00245 + 13 9PX 0.55801 0.27901 0.27901 0.00000 + 14 9PY 0.30303 0.29712 0.00590 0.29122 + 15 9PZ 0.30303 0.29712 0.00590 0.29122 + 16 10PX 0.97645 0.48823 0.48823 0.00000 + 17 10PY 0.52146 0.52149 -0.00003 0.52152 + 18 10PZ 0.52146 0.52149 -0.00003 0.52152 + 19 11PX 0.43190 0.21595 0.21595 0.00000 + 20 11PY 0.16472 0.16471 0.00001 0.16469 + 21 11PZ 0.16472 0.16471 0.00001 0.16469 + 22 12D 0 0.00002 0.00001 0.00001 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00006 0.00003 0.00003 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 -0.00001 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00001 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00008 0.00008 0.00000 0.00008 + 38 15F+1 0.00005 0.00003 0.00003 0.00000 + 39 15F-1 0.00001 0.00001 0.00000 0.00001 + 40 15F+2 0.00013 0.00013 0.00000 0.00013 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00009 0.00004 0.00004 0.00000 + 43 15F-3 0.00020 0.00020 0.00000 0.00020 + 44 16F 0 0.00003 0.00003 0.00000 0.00003 + 45 16F+1 0.00002 0.00001 0.00001 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00005 0.00005 0.00000 0.00005 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00003 0.00001 0.00001 0.00000 + 50 16F-3 0.00007 0.00007 0.00000 0.00007 + 51 17G 0 0.00000 0.00000 0.00000 0.00000 + 52 17G+1 0.00000 0.00000 0.00000 0.00000 + 53 17G-1 0.00000 0.00000 0.00000 0.00000 + 54 17G+2 0.00000 0.00000 0.00000 0.00000 + 55 17G-2 0.00000 0.00000 0.00000 0.00000 + 56 17G+3 0.00000 0.00000 0.00000 0.00000 + 57 17G-3 0.00000 0.00000 0.00000 0.00000 + 58 17G+4 0.00000 0.00000 0.00000 0.00000 + 59 17G-4 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): = 29.1492 + 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= -14.9786 YY= -12.1141 ZZ= -12.1141 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.9097 YY= 0.9548 ZZ= 0.9548 + 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= -22.6115 YYYY= -15.0188 ZZZZ= -15.0188 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -6.2711 XXZZ= -6.2711 YYZZ= -5.0063 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-9.468958898902D+02 KE= 3.975078441181D+02 + Symmetry AG KE= 2.847441313556D+02 + Symmetry B1G KE= 3.877350869452D-37 + Symmetry B2G KE= 3.877350869453D-37 + Symmetry B3G KE=-9.175970852671D-54 + Symmetry AU KE= 5.296664330257D-36 + Symmetry B1U KE= 3.700754602217D+01 + Symmetry B2U KE= 3.700754602217D+01 + Symmetry B3U KE= 3.874862071816D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -92.012439 121.182013 + 2 (A1G)--O -9.012849 18.722544 + 3 (T1U)--O -6.704647 17.629890 + 4 (T1U)--O -6.704647 17.576184 + 5 (T1U)--O -6.684859 17.576184 + 6 (A1G)--O -0.984806 2.467508 + 7 O -0.480533 1.744420 + 8 O -0.480533 1.855177 + 9 O -0.423140 1.855177 + 10 V 0.284944 0.776339 + 11 V 0.284944 0.776339 + 12 V 0.307362 0.859195 + 13 V 0.313071 1.096495 + 14 V 0.369187 0.811609 + 15 V 0.369187 0.811609 + 16 V 0.398836 0.810305 + 17 V 0.398836 0.810305 + 18 V 0.406432 0.812650 + 19 V 1.184542 1.442066 + 20 V 1.184542 1.442066 + 21 V 1.208985 1.441555 + 22 (A2U)--V 1.208985 1.441555 + 23 V 1.222726 1.448314 + 24 V 1.222726 1.448314 + 25 V 1.226240 1.448575 + 26 V 1.226240 2.304320 + 27 V 1.227145 2.304320 + 28 V 1.261542 2.306162 + 29 V 1.261542 2.306162 + 30 V 1.272558 2.305585 + 31 V 1.413140 3.945259 + 32 V 1.413140 3.945259 + 33 V 1.455894 3.960718 + 34 V 1.913026 6.605202 + 35 V 3.189391 3.756500 + 36 V 3.189391 3.756500 + 37 V 3.215147 3.756500 + 38 V 3.215147 3.756500 + 39 V 3.232815 3.763487 + 40 V 3.232815 3.763487 + 41 V 3.243317 3.767088 + 42 V 3.243317 3.767088 + 43 V 3.246808 3.768137 + 44 V 3.355703 5.675112 + 45 V 3.355703 5.675112 + 46 V 3.388358 5.670974 + 47 V 3.388358 5.670974 + 48 V 3.399457 5.669871 + 49 V 3.401494 4.610461 + 50 V 3.401494 4.610461 + 51 (A2U)--V 3.432631 4.610972 + 52 V 3.432631 4.610972 + 53 V 3.451046 4.611610 + 54 V 3.451046 4.611610 + 55 V 3.457095 4.611785 + 56 (T1U)--V 5.496111 11.113244 + 57 (T1U)--V 5.496111 11.113244 + 58 (T1U)--V 5.539106 11.071545 + 59 (A1G)--V 16.652004 28.811445 + Total kinetic energy from orbitals= 4.012181983981D+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 -3.980750 1.990375 1.990375 + -------------------------------------------------------- + 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 -3.9808 -163.207 -58.236 -54.440 1.0000 0.0000 0.0000 + 1 S(33) Bbb 1.9904 81.604 29.118 27.220 0.0000 0.0000 1.0000 + Bcc 1.9904 81.604 29.118 27.220 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Mar 29 12:59:05 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC\CC-pVQZ\S1(3)\LOOS\29-Mar-2019\0 + \\#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,3\S\\Version=ES64L-G09R + evD.01\HF=-397.5066307\MP2=-397.6413924\MP3=-397.660486\PUHF=-397.5066 + 307\PMP2-0=-397.6413924\MP4SDQ=-397.6614829\CCSD=-397.6610862\CCSD(T)= + -397.6670106\RMSD=7.554e-09\PG=OH [O(S1)]\\@ + + + 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 27.3 seconds. + File lengths (MBytes): RWF= 91 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Mar 29 12:59:05 2019. diff --git a/G09/Large_core/Atoms/vqz/Si.g09_zmat b/G09/Large_core/Atoms/vqz/Si.g09_zmat new file mode 100644 index 0000000..b3efce4 --- /dev/null +++ b/G09/Large_core/Atoms/vqz/Si.g09_zmat @@ -0,0 +1,2 @@ +0,3 +Si diff --git a/G09/Large_core/Atoms/vqz/Si.inp b/G09/Large_core/Atoms/vqz/Si.inp new file mode 100644 index 0000000..f08ef07 --- /dev/null +++ b/G09/Large_core/Atoms/vqz/Si.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T) cc-pVQZ pop=full gfprint + +G2 + +0,3 +Si + + diff --git a/G09/Large_core/Atoms/vqz/Si.out b/G09/Large_core/Atoms/vqz/Si.out new file mode 100644 index 0000000..4559bb6 --- /dev/null +++ b/G09/Large_core/Atoms/vqz/Si.out @@ -0,0 +1,2794 @@ + 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/42177/Gau-43891.inp" -scrdir="/mnt/beegfs/tmpdir/42177/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 43892. + + 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 + 29-Mar-2019 + ****************************************** + ------------------------------------- + #p ROCCSD(T) cc-pVQZ pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=2,11=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 Fri Mar 29 12:59:06 2019, MaxMem= 0 cpu: 0.0 + (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 Fri Mar 29 12:59:06 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 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 Fri Mar 29 12:59:06 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVQZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 15 primitive shells out of 67 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.5130000000D+06 0.2607781083D-04 + 0.7682000000D+05 0.2028157922D-03 + 0.1747000000D+05 0.1066649530D-02 + 0.4935000000D+04 0.4503842253D-02 + 0.1602000000D+04 0.1622782614D-01 + 0.5741000000D+03 0.5086354442D-01 + 0.2215000000D+03 0.1350620363D+00 + 0.9054000000D+02 0.2810096407D+00 + 0.3874000000D+02 0.3846002751D+00 + 0.1695000000D+02 0.2447731501D+00 + 0.6452000000D+01 0.3581541130D-01 + Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.1602000000D+04 -0.9818514227D-04 + 0.5741000000D+03 -0.8033937896D-03 + 0.2215000000D+03 -0.6276246020D-02 + 0.9054000000D+02 -0.3168321153D-01 + 0.3874000000D+02 -0.1184442739D+00 + 0.1695000000D+02 -0.1631947300D+00 + 0.6452000000D+01 0.3276933289D+00 + 0.2874000000D+01 0.8386096255D+00 + Atom Si1 Shell 3 S 7 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.5741000000D+03 -0.4194107713D-04 + 0.9054000000D+02 -0.4594478384D-03 + 0.3874000000D+02 0.1309605478D-02 + 0.1695000000D+02 0.2647771767D-02 + 0.6452000000D+01 -0.1120602294D-01 + 0.2874000000D+01 -0.2477791054D+00 + 0.1250000000D+01 -0.7681163209D+00 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.3599000000D+00 0.1000000000D+01 + Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.1699000000D+00 0.1000000000D+01 + Atom Si1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.7066000000D-01 0.1000000000D+01 + Atom Si1 Shell 7 P 7 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.1122000000D+04 0.4310266760D-03 + 0.2660000000D+03 0.3578968253D-02 + 0.8592000000D+02 0.1938729574D-01 + 0.3233000000D+02 0.7083458531D-01 + 0.1337000000D+02 0.2021530634D+00 + 0.5800000000D+01 0.3509189081D+00 + 0.2559000000D+01 0.5103514540D+00 + Atom Si1 Shell 8 P 7 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 + 0.1122000000D+04 -0.7629940014D-04 + 0.8592000000D+02 -0.5735085171D-02 + 0.3233000000D+02 -0.1882148056D-01 + 0.1337000000D+02 -0.1709703682D+00 + 0.5800000000D+01 -0.2560529823D+00 + 0.2559000000D+01 -0.1095575212D+01 + 0.1124000000D+01 0.1337170357D+01 + Atom Si1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 + 0.3988000000D+00 0.1000000000D+01 + Atom Si1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.1533000000D+00 0.1000000000D+01 + Atom Si1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 + 0.5728000000D-01 0.1000000000D+01 + Atom Si1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000 + 0.1200000000D+00 0.1000000000D+01 + Atom Si1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000 + 0.3020000000D+00 0.1000000000D+01 + Atom Si1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000 + 0.7600000000D+00 0.1000000000D+01 + Atom Si1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000 + 0.2120000000D+00 0.1000000000D+01 + Atom Si1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.000000000000 + 0.5410000000D+00 0.1000000000D+01 + Atom Si1 Shell 17 G 1 bf 51 - 59 0.000000000000 0.000000000000 0.000000000000 + 0.4610000000D+00 0.1000000000D+01 + There are 21 symmetry adapted cartesian basis functions of AG symmetry. + There are 6 symmetry adapted cartesian basis functions of B1G symmetry. + There are 6 symmetry adapted cartesian basis functions of B2G symmetry. + There are 6 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 11 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 15 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of B1G symmetry. + There are 5 symmetry adapted basis functions of B2G symmetry. + There are 5 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 9 symmetry adapted basis functions of B1U symmetry. + There are 9 symmetry adapted basis functions of B2U symmetry. + There are 9 symmetry adapted basis functions of B3U symmetry. + 59 basis functions, 133 primitive gaussians, 74 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 Fri Mar 29 12:59:07 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= 59 RedAO= T EigKep= 2.70D-02 NBF= 15 5 5 5 2 9 9 9 + NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 15 5 5 5 2 9 9 9 + Leave Link 302 at Fri Mar 29 12:59:08 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Mar 29 12:59:08 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 5.73D-02 ExpMax= 5.13D+05 ExpMxC= 1.60D+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= -288.454835018745 + 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) (?A) (?A) (?A) (A2U) (?A) (?A) (?A) + (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) + (A1G) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (EG) (EG) + (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (?A) (?A) + (?A) (A2U) (?A) (?A) (?A) (T1U) (T1U) (T1U) (A1G) + Leave Link 401 at Fri Mar 29 12:59:08 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=6165369. + IVT= 36771 IEndB= 36771 NGot= 33554432 MDV= 33102763 + LenX= 33102763 LenY= 33096846 + 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= 1770 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= -288.836797223261 + DIIS: error= 9.08D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -288.836797223261 IErMin= 1 ErrMin= 9.08D-02 + ErrMax= 9.08D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-01 BMatP= 1.01D-01 + IDIUse=3 WtCom= 9.22D-02 WtEn= 9.08D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.079 Goal= None Shift= 0.000 + GapD= 0.079 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. + Damping current iteration by 2.50D-01 + RMSDP=2.31D-03 MaxDP=7.11D-02 OVMax= 5.18D-02 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.841034963077 Delta-E= -0.004237739816 Rises=F Damp=T + DIIS: error= 6.72D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -288.841034963077 IErMin= 2 ErrMin= 6.72D-02 + ErrMax= 6.72D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-02 BMatP= 1.01D-01 + IDIUse=3 WtCom= 3.28D-01 WtEn= 6.72D-01 + Coeff-Com: -0.270D+01 0.370D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.887D+00 0.189D+01 + Gap= 0.067 Goal= None Shift= 0.000 + RMSDP=1.25D-03 MaxDP=2.57D-02 DE=-4.24D-03 OVMax= 5.92D-02 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.852295572655 Delta-E= -0.011260609578 Rises=F Damp=F + DIIS: error= 6.81D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -288.852295572655 IErMin= 3 ErrMin= 6.81D-03 + ErrMax= 6.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-04 BMatP= 5.50D-02 + IDIUse=3 WtCom= 9.32D-01 WtEn= 6.81D-02 + Coeff-Com: -0.871D+00 0.118D+01 0.687D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.812D+00 0.110D+01 0.708D+00 + Gap= 0.069 Goal= None Shift= 0.000 + RMSDP=9.15D-04 MaxDP=3.55D-02 DE=-1.13D-02 OVMax= 2.44D-02 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.853605235368 Delta-E= -0.001309662712 Rises=F Damp=F + DIIS: error= 3.21D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -288.853605235368 IErMin= 4 ErrMin= 3.21D-03 + ErrMax= 3.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-04 BMatP= 6.76D-04 + IDIUse=3 WtCom= 9.68D-01 WtEn= 3.21D-02 + Coeff-Com: -0.383D+00 0.508D+00-0.361D+00 0.124D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.371D+00 0.491D+00-0.349D+00 0.123D+01 + Gap= 0.070 Goal= None Shift= 0.000 + RMSDP=5.31D-04 MaxDP=2.06D-02 DE=-1.31D-03 OVMax= 1.48D-02 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.854001736576 Delta-E= -0.000396501209 Rises=F Damp=F + DIIS: error= 1.40D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -288.854001736576 IErMin= 5 ErrMin= 1.40D-03 + ErrMax= 1.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-05 BMatP= 1.67D-04 + IDIUse=3 WtCom= 9.86D-01 WtEn= 1.40D-02 + Coeff-Com: 0.817D-02-0.750D-02 0.335D-01-0.937D+00 0.190D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.806D-02-0.739D-02 0.331D-01-0.923D+00 0.189D+01 + Gap= 0.071 Goal= None Shift= 0.000 + RMSDP=4.54D-04 MaxDP=1.77D-02 DE=-3.97D-04 OVMax= 1.28D-02 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.854106994405 Delta-E= -0.000105257828 Rises=F Damp=F + DIIS: error= 4.45D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -288.854106994405 IErMin= 6 ErrMin= 4.45D-05 + ErrMax= 4.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-08 BMatP= 3.43D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.878D-02-0.121D-01 0.761D-02 0.131D+00-0.321D+00 0.119D+01 + Coeff: 0.878D-02-0.121D-01 0.761D-02 0.131D+00-0.321D+00 0.119D+01 + Gap= 0.071 Goal= None Shift= 0.000 + RMSDP=7.56D-06 MaxDP=2.44D-04 DE=-1.05D-04 OVMax= 1.41D-04 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.854107013296 Delta-E= -0.000000018891 Rises=F Damp=F + DIIS: error= 3.25D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -288.854107013296 IErMin= 7 ErrMin= 3.25D-05 + ErrMax= 3.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-08 BMatP= 3.22D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.115D-02-0.153D-02 0.959D-03-0.361D-02 0.224D-01-0.910D-01 + Coeff-Com: 0.107D+01 + Coeff: 0.115D-02-0.153D-02 0.959D-03-0.361D-02 0.224D-01-0.910D-01 + Coeff: 0.107D+01 + Gap= 0.071 Goal= None Shift= 0.000 + RMSDP=8.56D-06 MaxDP=3.42D-04 DE=-1.89D-08 OVMax= 2.39D-04 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.854107062584 Delta-E= -0.000000049288 Rises=F Damp=F + DIIS: error= 4.30D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -288.854107062584 IErMin= 8 ErrMin= 4.30D-06 + ErrMax= 4.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-10 BMatP= 1.69D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.620D-04 0.827D-04 0.435D-04-0.441D-03 0.125D-02-0.418D-02 + Coeff-Com: -0.131D+00 0.113D+01 + Coeff: -0.620D-04 0.827D-04 0.435D-04-0.441D-03 0.125D-02-0.418D-02 + Coeff: -0.131D+00 0.113D+01 + Gap= 0.071 Goal= None Shift= 0.000 + RMSDP=1.36D-06 MaxDP=5.46D-05 DE=-4.93D-08 OVMax= 3.77D-05 + + Cycle 9 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.854107063427 Delta-E= -0.000000000843 Rises=F Damp=F + DIIS: error= 2.36D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -288.854107063427 IErMin= 9 ErrMin= 2.36D-07 + ErrMax= 2.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-13 BMatP= 2.86D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.103D-04-0.140D-04-0.902D-05 0.171D-03-0.558D-03 0.183D-02 + Coeff-Com: 0.200D-01-0.167D+00 0.115D+01 + Coeff: 0.103D-04-0.140D-04-0.902D-05 0.171D-03-0.558D-03 0.183D-02 + Coeff: 0.200D-01-0.167D+00 0.115D+01 + Gap= 0.071 Goal= None Shift= 0.000 + RMSDP=8.54D-08 MaxDP=3.40D-06 DE=-8.43D-10 OVMax= 2.38D-06 + + Cycle 10 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.854107063430 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 4.00D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -288.854107063430 IErMin=10 ErrMin= 4.00D-08 + ErrMax= 4.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-14 BMatP= 9.26D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.591D-06-0.782D-06 0.147D-05-0.798D-05 0.402D-04-0.126D-03 + Coeff-Com: -0.542D-03 0.924D-03-0.810D-01 0.108D+01 + Coeff: 0.591D-06-0.782D-06 0.147D-05-0.798D-05 0.402D-04-0.126D-03 + Coeff: -0.542D-03 0.924D-03-0.810D-01 0.108D+01 + Gap= 0.071 Goal= None Shift= 0.000 + RMSDP=1.15D-08 MaxDP=4.61D-07 DE=-2.90D-12 OVMax= 3.19D-07 + + Cycle 11 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.854107063430 Delta-E= 0.000000000001 Rises=F Damp=F + DIIS: error= 2.10D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= -288.854107063430 IErMin=11 ErrMin= 2.10D-09 + ErrMax= 2.10D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-17 BMatP= 2.53D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.438D-08 0.114D-08-0.322D-06 0.328D-05-0.139D-04 0.466D-04 + Coeff-Com: 0.179D-03-0.715D-03 0.241D-01-0.328D+00 0.130D+01 + Coeff: -0.438D-08 0.114D-08-0.322D-06 0.328D-05-0.139D-04 0.466D-04 + Coeff: 0.179D-03-0.715D-03 0.241D-01-0.328D+00 0.130D+01 + Gap= 0.071 Goal= None Shift= 0.000 + RMSDP=6.32D-10 MaxDP=2.52D-08 DE= 5.68D-13 OVMax= 1.77D-08 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -288.854107063 A.U. after 11 cycles + NFock= 11 Conv=0.63D-09 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 2.888537695243D+02 PE=-6.894155080667D+02 EE= 1.117076314790D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Fri Mar 29 12:59:10 2019, MaxMem= 33554432 cpu: 1.5 + (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= 5.73D-02 ExpMax= 5.13D+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 3.42D-04 + Largest core mixing into a valence orbital is 1.36D-04 + Largest valence mixing into a core orbital is 3.82D-04 + Largest core mixing into a valence orbital is 1.76D-04 + Range of M.O.s used for correlation: 6 59 + NBasis= 59 NAE= 8 NBE= 6 NFC= 5 NFV= 0 + NROrb= 54 NOA= 3 NOB= 1 NVA= 51 NVB= 53 + Singles contribution to E2= -0.2470729451D-02 + Leave Link 801 at Fri Mar 29 12:59:11 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= 2 MOrb= 3 LenV= 33194001 + LASXX= 28395 LTotXX= 28395 LenRXX= 28395 + LTotAB= 30607 MaxLAS= 449550 LenRXY= 449550 + NonZer= 490860 LenScr= 1441792 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1919737 + 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= 33194001 + LASXX= 9814 LTotXX= 9814 LenRXX= 149850 + LTotAB= 9514 MaxLAS= 149850 LenRXY= 9514 + NonZer= 163620 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 880260 + 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 = 0.6816963072D-02 E2= -0.1056432237D-01 + alpha-beta T2 = 0.3200287817D-01 E2= -0.5122750461D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1020476260D+01 + E2 = -0.6426255643D-01 EUMP2 = -0.28891836961986D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.28885410706D+03 E(PMP2)= -0.28891836962D+03 + Leave Link 804 at Fri Mar 29 12:59:15 2019, MaxMem= 33554432 cpu: 3.7 + (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=6087891. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1770 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)= 0.15472317D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.8275651D-02 conv= 1.00D-05. + RLE energy= -0.0621205306 + E3= -0.13297165D-01 EROMP3= -0.28893166679D+03 + E4(SDQ)= -0.24681732D-02 ROMP4(SDQ)= -0.28893413496D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.62043565E-01 E(Corr)= -288.91615063 + NORM(A)= 0.10189205D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 1.2000695D-01 conv= 1.00D-05. + RLE energy= -0.0635908844 + DE(Corr)= -0.74915655E-01 E(CORR)= -288.92902272 Delta=-1.29D-02 + NORM(A)= 0.10200135D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 1.1065603D-01 conv= 1.00D-05. + RLE energy= -0.0771667732 + DE(Corr)= -0.75324845E-01 E(CORR)= -288.92943191 Delta=-4.09D-04 + NORM(A)= 0.10328790D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 2.2568427D-02 conv= 1.00D-05. + RLE energy= -0.0781453281 + DE(Corr)= -0.79362993E-01 E(CORR)= -288.93347006 Delta=-4.04D-03 + NORM(A)= 0.10343380D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 1.5364524D-02 conv= 1.00D-05. + RLE energy= -0.0817069374 + DE(Corr)= -0.79772298E-01 E(CORR)= -288.93387936 Delta=-4.09D-04 + NORM(A)= 0.10387570D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 8.3011825D-03 conv= 1.00D-05. + RLE energy= -0.0804094337 + DE(Corr)= -0.80820992E-01 E(CORR)= -288.93492806 Delta=-1.05D-03 + NORM(A)= 0.10371209D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 3.9045794D-04 conv= 1.00D-05. + RLE energy= -0.0804733648 + DE(Corr)= -0.80444454E-01 E(CORR)= -288.93455152 Delta= 3.77D-04 + NORM(A)= 0.10372068D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 1.0300829D-04 conv= 1.00D-05. + RLE energy= -0.0804595914 + DE(Corr)= -0.80464154E-01 E(CORR)= -288.93457122 Delta=-1.97D-05 + NORM(A)= 0.10371889D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 1.1352521D-05 conv= 1.00D-05. + RLE energy= -0.0804602609 + DE(Corr)= -0.80460091E-01 E(CORR)= -288.93456715 Delta= 4.06D-06 + NORM(A)= 0.10371896D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 3.4616339D-06 conv= 1.00D-05. + RLE energy= -0.0804602069 + DE(Corr)= -0.80460231E-01 E(CORR)= -288.93456729 Delta=-1.40D-07 + NORM(A)= 0.10371896D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 3 NAA= 3 NBB= 0. + Norm of the A-vectors is 6.8382222D-07 conv= 1.00D-05. + RLE energy= -0.0804602315 + DE(Corr)= -0.80460222E-01 E(CORR)= -288.93456729 Delta= 8.98D-09 + NORM(A)= 0.10371896D+01 + CI/CC converged in 11 iterations to DelEn= 8.98D-09 Conv= 1.00D-07 ErrA1= 6.84D-07 Conv= 1.00D-05 + Largest amplitude= 9.07D-02 + Time for triples= 6.49 seconds. + T4(CCSD)= -0.29624044D-02 + T5(CCSD)= -0.19214385D-04 + CCSD(T)= -0.28893754890D+03 + Discarding MO integrals. + Leave Link 913 at Fri Mar 29 13:01:03 2019, MaxMem= 33554432 cpu: 10.0 + (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) (T1U) (T1U) (T1U) (?A) (?B) (?B) + Virtual (?B) (?A) (?B) (?B) (?B) (?A) (?C) (?C) (?C) (?A) + (?B) (?B) (?B) (?B) (A2U) (?B) (?B) (?A) (?C) + (?C) (?A) (?C) (?B) (?B) (?B) (?A) (?A) (?C) (?C) + (?A) (?C) (?A) (?C) (?C) (?C) (?C) (?A) (?C) (?A) + (?C) (?B) (?B) (?B) (?B) (A2U) (?B) (?B) (T1U) + (T1U) (T1U) (A1G) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -68.81674 -6.16181 -4.26834 -4.26834 -4.25959 + Alpha occ. eigenvalues -- -0.61828 -0.29716 -0.29716 + Alpha virt. eigenvalues -- -0.01308 0.18881 0.20512 0.20512 0.22480 + Alpha virt. eigenvalues -- 0.25019 0.25019 0.26225 0.26225 0.26655 + Alpha virt. eigenvalues -- 0.77201 0.77344 0.77344 0.77768 0.77768 + Alpha virt. eigenvalues -- 0.78453 0.78453 0.82896 0.82896 0.82899 + Alpha virt. eigenvalues -- 0.82899 0.82916 0.99949 0.99949 1.00501 + Alpha virt. eigenvalues -- 1.12319 2.19587 2.19889 2.19889 2.20587 + Alpha virt. eigenvalues -- 2.20587 2.20643 2.21048 2.21048 2.21539 + Alpha virt. eigenvalues -- 2.21539 2.22521 2.22521 2.22804 2.22804 + Alpha virt. eigenvalues -- 2.24426 2.24671 2.24671 2.25410 2.25410 + Alpha virt. eigenvalues -- 2.26650 2.26650 5.05852 5.07654 5.07654 + Alpha virt. eigenvalues -- 8.78195 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O + Eigenvalues -- -68.81674 -6.16181 -4.26834 -4.26834 -4.25959 + 1 1 Si 1S 1.00047 -0.26693 0.00000 0.00000 0.00000 + 2 2S -0.00472 0.52576 0.00000 0.00000 0.00000 + 3 3S -0.00243 -0.51832 0.00000 0.00000 0.00000 + 4 4S -0.00069 0.02909 0.00000 0.00000 0.00000 + 5 5S 0.00044 -0.00866 0.00000 0.00000 0.00000 + 6 6S -0.00012 0.00192 0.00000 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 1.06626 + 8 7PY 0.00000 0.00000 0.00000 1.06626 0.00000 + 9 7PZ 0.00000 0.00000 1.06663 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.14978 + 11 8PY 0.00000 0.00000 0.00000 0.14978 0.00000 + 12 8PZ 0.00000 0.00000 0.15183 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.02025 + 14 9PY 0.00000 0.00000 0.00000 0.02025 0.00000 + 15 9PZ 0.00000 0.00000 0.02189 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0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 17G 0 0.00000 + 52 17G+1 0.00000 0.00000 + 53 17G-1 0.00000 0.00000 0.00000 + 54 17G+2 0.00000 0.00000 0.00000 0.00000 + 55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 + 56 17G+3 0.00000 + 57 17G-3 0.00000 0.00000 + 58 17G+4 0.00000 0.00000 0.00000 + 59 17G-4 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Si 1S 1.99956 0.99978 0.99978 0.00000 + 2 2S 1.02643 0.51321 0.51321 0.00000 + 3 3S 0.91443 0.45721 0.45721 0.00000 + 4 4S 0.40013 0.20007 0.20007 0.00000 + 5 5S 1.14331 0.57165 0.57165 0.00000 + 6 6S 0.51603 0.25802 0.25802 0.00000 + 7 7PX 2.12804 1.07243 1.05561 0.01681 + 8 7PY 2.12804 1.07243 1.05561 0.01681 + 9 7PZ 2.11113 1.05557 1.05557 0.00000 + 10 8PX -0.13361 -0.07048 -0.06313 -0.00734 + 11 8PY -0.13361 -0.07048 -0.06313 -0.00734 + 12 8PZ -0.12726 -0.06363 -0.06363 0.00000 + 13 9PX 0.23360 0.22587 0.00773 0.21814 + 14 9PY 0.23360 0.22587 0.00773 0.21814 + 15 9PZ 0.01682 0.00841 0.00841 0.00000 + 16 10PX 0.53243 0.53268 -0.00025 0.53292 + 17 10PY 0.53243 0.53268 -0.00025 0.53292 + 18 10PZ -0.00078 -0.00039 -0.00039 0.00000 + 19 11PX 0.23954 0.23951 0.00003 0.23947 + 20 11PY 0.23954 0.23951 0.00003 0.23947 + 21 11PZ 0.00009 0.00005 0.00005 0.00000 + 22 12D 0 0.00013 0.00006 0.00006 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 -0.00002 -0.00001 -0.00001 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00000 0.00000 0.00000 0.00000 + 38 15F+1 0.00000 0.00000 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00000 0.00000 0.00000 0.00000 + 45 16F+1 0.00000 0.00000 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 + 51 17G 0 0.00000 0.00000 0.00000 0.00000 + 52 17G+1 0.00000 0.00000 0.00000 0.00000 + 53 17G-1 0.00000 0.00000 0.00000 0.00000 + 54 17G+2 0.00000 0.00000 0.00000 0.00000 + 55 17G-2 0.00000 0.00000 0.00000 0.00000 + 56 17G+3 0.00000 0.00000 0.00000 0.00000 + 57 17G-3 0.00000 0.00000 0.00000 0.00000 + 58 17G+4 0.00000 0.00000 0.00000 0.00000 + 59 17G-4 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): = 32.2240 + 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= -16.0973 YY= -16.0973 ZZ= -11.1477 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.6499 YY= -1.6499 ZZ= 3.2997 + 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= -37.0512 YYYY= -37.0512 ZZZZ= -17.6677 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -12.3504 XXZZ= -9.1193 YYZZ= -9.1193 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-6.894155079809D+02 KE= 2.888537695243D+02 + Symmetry AG KE= 2.137850063800D+02 + Symmetry B1G KE=-1.017672692438D-54 + Symmetry B2G KE= 2.815595209235D-37 + Symmetry B3G KE= 2.815595209234D-37 + Symmetry AU KE= 1.000952106786D-38 + Symmetry B1U KE= 2.435763585719D+01 + Symmetry B2U KE= 2.535556364355D+01 + Symmetry B3U KE= 2.535556364355D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -68.816742 92.245622 + 2 (A1G)--O -6.161808 13.263229 + 3 (T1U)--O -4.268340 12.178818 + 4 (T1U)--O -4.268340 12.208750 + 5 (T1U)--O -4.259593 12.208750 + 6 O -0.618276 1.383652 + 7 O -0.297162 0.938063 + 8 O -0.297162 0.938063 + 9 V -0.013079 0.600811 + 10 V 0.188808 0.622616 + 11 V 0.205118 0.497892 + 12 V 0.205118 0.497892 + 13 V 0.224797 0.737322 + 14 V 0.250189 0.434890 + 15 V 0.250189 0.434890 + 16 V 0.262247 0.429439 + 17 V 0.262247 0.429439 + 18 V 0.266548 0.429058 + 19 V 0.772007 0.908899 + 20 V 0.773438 0.907253 + 21 V 0.773438 0.907253 + 22 V 0.777676 0.905716 + 23 (A2U)--V 0.777676 0.905716 + 24 V 0.784526 0.905798 + 25 V 0.784526 0.905798 + 26 V 0.828957 1.354013 + 27 V 0.828957 1.352692 + 28 V 0.828991 1.352692 + 29 V 0.828991 1.348251 + 30 V 0.829164 1.348251 + 31 V 0.999487 3.101373 + 32 V 0.999487 2.986685 + 33 V 1.005006 2.986685 + 34 V 1.123195 3.621610 + 35 V 2.195866 2.984488 + 36 V 2.198890 2.814666 + 37 V 2.198890 2.814666 + 38 V 2.205867 3.059247 + 39 V 2.205867 2.573809 + 40 V 2.206426 2.573809 + 41 V 2.210477 3.228837 + 42 V 2.210477 3.228837 + 43 V 2.215395 2.535500 + 44 V 2.215395 2.535500 + 45 V 2.225210 3.468684 + 46 V 2.225210 3.468684 + 47 V 2.228042 2.535500 + 48 V 2.228042 2.535500 + 49 V 2.244261 2.888756 + 50 V 2.246712 2.888654 + 51 V 2.246712 2.888654 + 52 V 2.254096 2.888568 + 53 (A2U)--V 2.254096 2.888568 + 54 V 2.266495 2.888486 + 55 V 2.266495 2.888486 + 56 (T1U)--V 5.058522 7.489775 + 57 (T1U)--V 5.076538 7.478456 + 58 (T1U)--V 5.076538 7.478456 + 59 (A1G)--V 8.781954 17.177825 + Total kinetic energy from orbitals= 2.907298957981D+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 0.816177 0.816177 -1.632355 + -------------------------------------------------------- + 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 -1.6324 173.167 61.790 57.762 0.0000 0.0000 1.0000 + 1 Si(29) Bbb 0.8162 -86.583 -30.895 -28.881 0.0000 1.0000 0.0000 + Bcc 0.8162 -86.583 -30.895 -28.881 1.0000 0.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Mar 29 13:01:05 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC\CC-pVQZ\Si1(3)\LOOS\29-Mar-2019\ + 0\\#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,3\Si\\Version=ES64L-G0 + 9RevD.01\HF=-288.8541071\MP2=-288.9183696\MP3=-288.9316668\PUHF=-288.8 + 541071\PMP2-0=-288.9183696\MP4SDQ=-288.934135\CCSD=-288.9345673\CCSD(T + )=-288.9375489\RMSD=6.316e-10\PG=OH [O(Si1)]\\@ + + + IMAGINATION WILL OFTEN CARRY US TO WORLDS THAT NEVER WERE. + BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) + Job cpu time: 0 days 0 hours 0 minutes 17.5 seconds. + File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Mar 29 13:01:05 2019. diff --git a/G09/Large_core/Atoms/vqz/ccsdt_fc_vqz.template b/G09/Large_core/Atoms/vqz/ccsdt_fc_vqz.template new file mode 100644 index 0000000..131877a --- /dev/null +++ b/G09/Large_core/Atoms/vqz/ccsdt_fc_vqz.template @@ -0,0 +1,4 @@ +#p ROCCSD(T) cc-pVQZ pop=full gfprint + +G2 + diff --git a/G09/Large_core/Atoms/vqz/create_ezfio.sh b/G09/Large_core/Atoms/vqz/create_ezfio.sh new file mode 100755 index 0000000..4c045b2 --- /dev/null +++ b/G09/Large_core/Atoms/vqz/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/Large_core/Atoms/vqz/create_input.sh b/G09/Large_core/Atoms/vqz/create_input.sh new file mode 100755 index 0000000..f3508ce --- /dev/null +++ b/G09/Large_core/Atoms/vqz/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/Large_core/Atoms/vqz/list_atoms b/G09/Large_core/Atoms/vqz/list_atoms new file mode 100644 index 0000000..2c01c8f --- /dev/null +++ b/G09/Large_core/Atoms/vqz/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/Large_core/Atoms/vqz/run_g09.sh b/G09/Large_core/Atoms/vqz/run_g09.sh new file mode 100755 index 0000000..f9f3a6d --- /dev/null +++ b/G09/Large_core/Atoms/vqz/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/Large_core/Atoms/vqz/slurm-42177.out b/G09/Large_core/Atoms/vqz/slurm-42177.out new file mode 100644 index 0000000..0d1bcff --- /dev/null +++ b/G09/Large_core/Atoms/vqz/slurm-42177.out @@ -0,0 +1,24 @@ +Error: segmentation violation + rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff + rdx 000000000000ab41, rsp 00007ffe1ba32c08, rbp 00007ffe1ba32c30 + rsi 000000000000000b, rdi 000000000000ab41, r8 00007f2d29c8f740 + r9 0000000000000000, r10 00007ffe1ba32660, r11 0000000000000202 + r12 00007ffe1ba33130, r13 000000000238f520, r14 00000000013c5630 + r15 00007f2d18fcf570 + --- traceback not available +Error: segmentation violation + rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff + rdx 000000000000ab43, rsp 00007ffc28938d38, rbp 00007ffc28938d60 + rsi 000000000000000b, rdi 000000000000ab43, r8 00007f89f9cfd740 + r9 0000000000000000, r10 00007ffc289387a0, r11 0000000000000202 + r12 00007ffc28939260, r13 000000000238f520, r14 00000000013c5630 + r15 00007f89e9263798 + --- traceback not available +Error: segmentation violation + rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff + rdx 000000000000ab52, rsp 00007fff019c7778, rbp 00007fff019c77a0 + rsi 000000000000000b, rdi 000000000000ab52, r8 00007f32f5785740 + r9 0000000000000000, r10 00007fff019c71e0, r11 0000000000000206 + r12 00007fff019c7ca0, r13 000000000238f520, r14 00000000013c5630 + r15 00007f32e4daf948 + --- traceback not available diff --git a/G09/Molecules/vdz/small_core/BeH.inp b/G09/Molecules/vdz/small_core/BeH.inp new file mode 100644 index 0000000..10d8d57 --- /dev/null +++ b/G09/Molecules/vdz/small_core/BeH.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint + +G2 + +0,2 +Be +H,1,RBEH + +RBEH=1.34380733 diff --git a/G09/Molecules/vdz/small_core/BeH.out b/G09/Molecules/vdz/small_core/BeH.out new file mode 100644 index 0000000..e70515e --- /dev/null +++ b/G09/Molecules/vdz/small_core/BeH.out @@ -0,0 +1,975 @@ + 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/41747/Gau-2530.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2531. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:02:49 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 Wed Mar 27 13:02:49 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 + 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 Wed Mar 27 13:02:49 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 Wed Mar 27 13:02:49 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= 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 Wed Mar 27 13:02:50 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 13:02:50 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= -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 Wed Mar 27 13:02:50 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=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 Wed Mar 27 13:02:50 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 + Range of M.O.s used for correlation: 1 19 + NBasis= 19 NAE= 3 NBE= 2 NFC= 0 NFV= 0 + NROrb= 19 NOA= 3 NOB= 2 NVA= 16 NVB= 17 + Singles contribution to E2= -0.1433618062D-03 + Leave Link 801 at Wed Mar 27 13:02:51 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= 3 LenV= 33383479 + LASXX= 2436 LTotXX= 2436 LenRXX= 2436 + LTotAB= 3186 MaxLAS= 11970 LenRXY= 11970 + NonZer= 13338 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 735302 + 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= 33383479 + LASXX= 1709 LTotXX= 1709 LenRXX= 7980 + LTotAB= 1489 MaxLAS= 7980 LenRXY= 1489 + NonZer= 8892 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 730365 + 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 = 0.7862374596D-03 E2= -0.1288267651D-02 + alpha-beta T2 = 0.1264753068D-01 E2= -0.2698234863D-01 + beta-beta T2 = 0.6472537815D-05 E2= -0.4246008693D-04 + ANorm= 0.1006776995D+01 + E2 = -0.2845643817D-01 EUMP2 = -0.15177897491088D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.15149441053D+02 E(PMP2)= -0.15177897491D+02 + Leave Link 804 at Wed Mar 27 13:02:51 2019, MaxMem= 33554432 cpu: 0.2 + (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=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)= 0.78001837D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 3.3432480D-03 conv= 1.00D-05. + RLE energy= -0.0280886201 + E3= -0.74236735D-02 EROMP3= -0.15185321165D+02 + E4(SDQ)= -0.20662257D-02 ROMP4(SDQ)= -0.15187387390D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.28083652E-01 E(Corr)= -15.177524705 + NORM(A)= 0.10065638D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 6.2483049D-02 conv= 1.00D-05. + RLE energy= -0.0286591097 + DE(Corr)= -0.35412781E-01 E(CORR)= -15.184853834 Delta=-7.33D-03 + NORM(A)= 0.10068678D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 5.9497616D-02 conv= 1.00D-05. + RLE energy= -0.0305884532 + DE(Corr)= -0.35584313E-01 E(CORR)= -15.185025366 Delta=-1.72D-04 + NORM(A)= 0.10080693D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 4.8963460D-02 conv= 1.00D-05. + RLE energy= -0.0533021354 + DE(Corr)= -0.36223544E-01 E(CORR)= -15.185664596 Delta=-6.39D-04 + NORM(A)= 0.10374731D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 8.2589113D-02 conv= 1.00D-05. + RLE energy= -0.0477325780 + DE(Corr)= -0.43714716E-01 E(CORR)= -15.193155769 Delta=-7.49D-03 + NORM(A)= 0.10278081D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 4.9205831D-02 conv= 1.00D-05. + RLE energy= -0.0390654704 + DE(Corr)= -0.41919234E-01 E(CORR)= -15.191360287 Delta= 1.80D-03 + NORM(A)= 0.10161362D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 7.8306368D-04 conv= 1.00D-05. + RLE energy= -0.0392775127 + DE(Corr)= -0.39117830E-01 E(CORR)= -15.188558883 Delta= 2.80D-03 + NORM(A)= 0.10165852D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 8.8013854D-04 conv= 1.00D-05. + RLE energy= -0.0391396039 + DE(Corr)= -0.39213119E-01 E(CORR)= -15.188654172 Delta=-9.53D-05 + NORM(A)= 0.10162964D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 1.6886450D-04 conv= 1.00D-05. + RLE energy= -0.0391608049 + DE(Corr)= -0.39151348E-01 E(CORR)= -15.188592401 Delta= 6.18D-05 + NORM(A)= 0.10163407D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 1.4138364D-05 conv= 1.00D-05. + RLE energy= -0.0391606196 + DE(Corr)= -0.39160697E-01 E(CORR)= -15.188601750 Delta=-9.35D-06 + NORM(A)= 0.10163403D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 3.0307670D-06 conv= 1.00D-05. + RLE energy= -0.0391606692 + DE(Corr)= -0.39160645E-01 E(CORR)= -15.188601698 Delta= 5.18D-08 + NORM(A)= 0.10163404D+01 + CI/CC converged in 11 iterations to DelEn= 5.18D-08 Conv= 1.00D-07 ErrA1= 3.03D-06 Conv= 1.00D-05 + Largest amplitude= 4.01D-02 + Time for triples= 1.43 seconds. + T4(CCSD)= -0.41764780D-03 + T5(CCSD)= -0.40713747D-05 + CCSD(T)= -0.15189023417D+02 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:02:58 2019, MaxMem= 33554432 cpu: 2.7 + (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 (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 Wed Mar 27 13:02:58 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\Be1H1(2)\LOOS\27-Mar-20 + 19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G + 2\\0,2\Be\H,1,1.34380733\\Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1 + 494411\MP2=-15.1778975\MP3=-15.1853212\PUHF=-15.1494411\PMP2-0=-15.177 + 8975\MP4SDQ=-15.1873874\CCSD=-15.1886017\CCSD(T)=-15.1890234\RMSD=1.26 + 6e-10\PG=C*V [C*(H1Be1)]\\@ + + + THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; + MORE BEAUTIFUL THAN IT IS USEFUL; + IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. + + -- THOREAU + 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 Wed Mar 27 13:02:59 2019. diff --git a/G09/Molecules/vdz/small_core/BeH.xyz b/G09/Molecules/vdz/small_core/BeH.xyz new file mode 100644 index 0000000..4ff32ad --- /dev/null +++ b/G09/Molecules/vdz/small_core/BeH.xyz @@ -0,0 +1,5 @@ +0,2 +Be +H,1,RBEH + +RBEH=1.34380733 diff --git a/G09/Molecules/vdz/small_core/C2H2.inp b/G09/Molecules/vdz/small_core/C2H2.inp new file mode 100644 index 0000000..f46b306 --- /dev/null +++ b/G09/Molecules/vdz/small_core/C2H2.inp @@ -0,0 +1,14 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) 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/small_core/C2H2.out b/G09/Molecules/vdz/small_core/C2H2.out new file mode 100644 index 0000000..bb3ecf7 --- /dev/null +++ b/G09/Molecules/vdz/small_core/C2H2.out @@ -0,0 +1,1661 @@ + 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/41747/Gau-2533.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2534. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:02:59 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 Wed Mar 27 13:02:59 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 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 Wed Mar 27 13:02:59 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: 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 Wed Mar 27 13:02:59 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= 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 Wed Mar 27 13:03:00 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 13:03:00 2019, MaxMem= 33554432 cpu: 0.1 + (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 Wed Mar 27 13:03:00 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=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 Wed Mar 27 13:03:01 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= 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 + Range of M.O.s used for correlation: 1 38 + NBasis= 38 NAE= 7 NBE= 7 NFC= 0 NFV= 0 + NROrb= 38 NOA= 7 NOB= 7 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= -0.2676948132D-15 + Leave Link 801 at Wed Mar 27 13:03:01 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= 33352215 + LASXX= 22860 LTotXX= 22860 LenRXX= 49316 + LTotAB= 26456 MaxLAS= 124488 LenRXY= 0 + NonZer= 72176 LenScr= 720896 LnRSAI= 124488 + LnScr1= 720896 LExtra= 0 Total= 1615596 + 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= 33352215 + LASXX= 22860 LTotXX= 22860 LenRXX= 40133 + LTotAB= 17273 MaxLAS= 124488 LenRXY= 0 + NonZer= 62993 LenScr= 720896 LnRSAI= 124488 + LnScr1= 720896 LExtra= 0 Total= 1606413 + 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 = 0.1306129994D-01 E2= -0.3141913964D-01 + alpha-beta T2 = 0.7961705606D-01 E2= -0.1966757471D+00 + beta-beta T2 = 0.1306129994D-01 E2= -0.3141913964D-01 + ANorm= 0.1051541562D+01 + E2 = -0.2595140264D+00 EUMP2 = -0.77085437389315D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.76825923363D+02 E(PMP2)= -0.77085437389D+02 + Leave Link 804 at Wed Mar 27 13:03:01 2019, MaxMem= 33554432 cpu: 0.4 + (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=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= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.18437944D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.2994633D-02 conv= 1.00D-05. + RLE energy= -0.2533918037 + E3= -0.12167801D-01 EROMP3= -0.77097605191D+02 + E4(SDQ)= -0.37796271D-02 ROMP4(SDQ)= -0.77101384818D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.25324388 E(Corr)= -77.079167247 + NORM(A)= 0.10486388D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.3509702D-01 conv= 1.00D-05. + RLE energy= -0.2563267053 + DE(Corr)= -0.26516990 E(CORR)= -77.091093267 Delta=-1.19D-02 + NORM(A)= 0.10496612D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.7356593D-01 conv= 1.00D-05. + RLE energy= -0.2677828578 + DE(Corr)= -0.26714046 E(CORR)= -77.093063822 Delta=-1.97D-03 + NORM(A)= 0.10556424D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.3305987D-01 conv= 1.00D-05. + RLE energy= -0.2771022766 + DE(Corr)= -0.27178581 E(CORR)= -77.097709169 Delta=-4.65D-03 + NORM(A)= 0.10631647D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.9533394D-02 conv= 1.00D-05. + RLE energy= -0.2756209678 + DE(Corr)= -0.27670736 E(CORR)= -77.102630720 Delta=-4.92D-03 + NORM(A)= 0.10621748D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.1465787D-02 conv= 1.00D-05. + RLE energy= -0.2762797873 + DE(Corr)= -0.27592556 E(CORR)= -77.101848924 Delta= 7.82D-04 + NORM(A)= 0.10627792D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 7.0269427D-04 conv= 1.00D-05. + RLE energy= -0.2762927053 + DE(Corr)= -0.27629600 E(CORR)= -77.102219361 Delta=-3.70D-04 + NORM(A)= 0.10627883D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.8581877D-04 conv= 1.00D-05. + RLE energy= -0.2762942803 + DE(Corr)= -0.27629424 E(CORR)= -77.102217602 Delta= 1.76D-06 + NORM(A)= 0.10627891D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.9687811D-05 conv= 1.00D-05. + RLE energy= -0.2762938487 + DE(Corr)= -0.27629378 E(CORR)= -77.102217140 Delta= 4.62D-07 + NORM(A)= 0.10627890D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.5927069D-05 conv= 1.00D-05. + RLE energy= -0.2762940140 + DE(Corr)= -0.27629391 E(CORR)= -77.102217275 Delta=-1.34D-07 + NORM(A)= 0.10627891D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.4167496D-06 conv= 1.00D-05. + RLE energy= -0.2762939644 + DE(Corr)= -0.27629396 E(CORR)= -77.102217323 Delta=-4.81D-08 + NORM(A)= 0.10627892D+01 + CI/CC converged in 11 iterations to DelEn=-4.81D-08 Conv= 1.00D-07 ErrA1= 4.42D-06 Conv= 1.00D-05 + Largest amplitude= 9.88D-02 + Time for triples= 82.69 seconds. + T4(CCSD)= -0.11521273D-01 + T5(CCSD)= 0.46464756D-03 + CCSD(T)= -0.77113273948D+02 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:05:45 2019, MaxMem= 33554432 cpu: 90.0 + (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) (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 1.23064 1.23064 + Alpha virt. eigenvalues -- 1.25272 1.25272 1.38453 1.43689 1.64284 + Alpha virt. eigenvalues -- 1.64284 1.68361 1.68361 2.08076 2.08076 + Alpha virt. eigenvalues -- 2.17325 2.56072 2.69725 2.69725 3.25225 + Alpha virt. eigenvalues -- 3.71962 + Molecular Orbital Coefficients: + 1 2 3 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0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00045 0.00000 0.00000 + 33 3PZ 0.00006 0.00000 0.00000 -0.00075 0.00003 + 34 4 H 1S 0.12541 0.00000 0.00000 0.01334 0.00502 + 35 2S 0.02208 0.00000 0.00000 0.00473 0.00021 + 36 3PX 0.00000 0.00267 0.00000 0.00000 0.00000 + 37 3PY 0.00000 0.00000 0.00267 0.00000 0.00000 + 38 3PZ 0.00812 0.00000 0.00000 0.00000 0.00020 + 11 12 13 14 15 + 11 6D+1 0.00208 + 12 6D-1 0.00000 0.00208 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 0.00000 0.00000 2.06740 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.02352 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.02643 + 18 4PX 0.00964 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00964 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00406 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00406 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 0.00092 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00092 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 0.00000 0.00000 0.00000 -0.00583 + 30 2S 0.00000 0.00000 0.00000 0.00000 -0.00182 + 31 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00168 + 34 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 + 35 2S 0.00000 0.00000 0.00000 0.00000 0.00031 + 36 3PX -0.00052 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00000 -0.00052 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.28571 + 17 3S 0.20877 0.28475 + 18 4PX 0.00000 0.00000 0.32865 + 19 4PY 0.00000 0.00000 0.00000 0.32865 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.41552 + 21 5PX 0.00000 0.00000 0.11185 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.11185 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.02855 + 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 0.06653 0.11641 0.00000 0.00000 0.12541 + 30 2S 0.02017 0.04944 0.00000 0.00000 0.02208 + 31 3PX 0.00000 0.00000 0.00332 0.00000 0.00000 + 32 3PY 0.00000 0.00000 0.00000 0.00332 0.00000 + 33 3PZ 0.00948 0.00640 0.00000 0.00000 0.00812 + 34 4 H 1S -0.00064 -0.01021 0.00000 0.00000 -0.00149 + 35 2S -0.00402 -0.01314 0.00000 0.00000 -0.00353 + 36 3PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 37 3PY 0.00000 0.00000 0.00000 0.00004 0.00000 + 38 3PZ 0.00000 -0.00069 0.00000 0.00000 0.00006 + 21 22 23 24 25 + 21 5PX 0.13514 + 22 5PY 0.00000 0.13514 + 23 5PZ 0.00000 0.00000 0.01591 + 24 6D 0 0.00000 0.00000 0.00000 0.00110 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00208 + 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 0.00000 0.01334 0.00502 0.00000 + 30 2S 0.00000 0.00000 0.00473 0.00021 0.00000 + 31 3PX 0.00267 0.00000 0.00000 0.00000 -0.00052 + 32 3PY 0.00000 0.00267 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00020 0.00000 + 34 4 H 1S 0.00000 0.00000 -0.01433 0.00009 0.00000 + 35 2S 0.00000 0.00000 -0.00897 -0.00003 0.00000 + 36 3PX 0.00045 0.00000 0.00000 0.00000 0.00001 + 37 3PY 0.00000 0.00045 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 -0.00075 0.00003 0.00000 + 26 27 28 29 30 + 26 6D-1 0.00208 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.00000 0.00000 0.36002 + 30 2S 0.00000 0.00000 0.00000 0.07454 0.03420 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY -0.00052 0.00000 0.00000 0.00000 0.00000 + 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00004 + 35 2S 0.00000 0.00000 0.00000 0.00004 0.00012 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 38 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 + 31 32 33 34 35 + 31 3PX 0.00059 + 32 3PY 0.00000 0.00059 + 33 3PZ 0.00000 0.00000 0.00286 + 34 4 H 1S 0.00000 0.00000 0.00000 0.36002 + 35 2S 0.00000 0.00000 -0.00002 0.07454 0.03420 + 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 0.00059 + 37 3PY 0.00000 0.00059 + 38 3PZ 0.00000 0.00000 0.00286 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99860 0.99930 0.99930 0.00000 + 2 2S 0.66022 0.33011 0.33011 0.00000 + 3 3S 0.57614 0.28807 0.28807 0.00000 + 4 4PX 0.57145 0.28573 0.28573 0.00000 + 5 4PY 0.57145 0.28573 0.28573 0.00000 + 6 4PZ 0.79659 0.39829 0.39829 0.00000 + 7 5PX 0.40580 0.20290 0.20290 0.00000 + 8 5PY 0.40580 0.20290 0.20290 0.00000 + 9 5PZ 0.02998 0.01499 0.01499 0.00000 + 10 6D 0 0.01123 0.00562 0.00562 0.00000 + 11 6D+1 0.01619 0.00810 0.00810 0.00000 + 12 6D-1 0.01619 0.00810 0.00810 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 1.99860 0.99930 0.99930 0.00000 + 16 2S 0.66022 0.33011 0.33011 0.00000 + 17 3S 0.57614 0.28807 0.28807 0.00000 + 18 4PX 0.57145 0.28573 0.28573 0.00000 + 19 4PY 0.57145 0.28573 0.28573 0.00000 + 20 4PZ 0.79659 0.39829 0.39829 0.00000 + 21 5PX 0.40580 0.20290 0.20290 0.00000 + 22 5PY 0.40580 0.20290 0.20290 0.00000 + 23 5PZ 0.02998 0.01499 0.01499 0.00000 + 24 6D 0 0.01123 0.00562 0.00562 0.00000 + 25 6D+1 0.01619 0.00810 0.00810 0.00000 + 26 6D-1 0.01619 0.00810 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 Wed Mar 27 13:05:45 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\C2H2\LOOS\27-Mar-2019\0 + \\#p ROCCSD(T,FreezeInnerNobleGasCore) 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,1,1.06216907,5,90.,2,180.,0\\Version=ES64L-G09RevD.01\ + State=1-SGG\HF=-76.8259234\MP2=-77.0854374\MP3=-77.0976052\PUHF=-76.82 + 59234\PMP2-0=-77.0854374\MP4SDQ=-77.1013848\CCSD=-77.1022173\CCSD(T)=- + 77.1132739\RMSD=7.654e-09\PG=D*H [C*(H1C1.C1H1)]\\@ + + + Standing in the middle of the road is very dangerous; + you get knocked down by the traffic from both sides. + -- Margaret Thatcher + Job cpu time: 0 days 0 hours 1 minutes 32.3 seconds. + File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:05:45 2019. diff --git a/G09/Molecules/vdz/small_core/C2H2.xyz b/G09/Molecules/vdz/small_core/C2H2.xyz new file mode 100644 index 0000000..b46143f --- /dev/null +++ b/G09/Molecules/vdz/small_core/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/small_core/C2H4.inp b/G09/Molecules/vdz/small_core/C2H4.inp new file mode 100644 index 0000000..bc163d5 --- /dev/null +++ b/G09/Molecules/vdz/small_core/C2H4.inp @@ -0,0 +1,15 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) 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/small_core/C2H4.out b/G09/Molecules/vdz/small_core/C2H4.out new file mode 100644 index 0000000..83ef997 --- /dev/null +++ b/G09/Molecules/vdz/small_core/C2H4.out @@ -0,0 +1,2203 @@ + 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/41747/Gau-2540.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2541. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:05:45 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 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 Wed Mar 27 13:05:45 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 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 Wed Mar 27 13:05:45 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: 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 Wed Mar 27 13:05:46 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. + 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 Wed Mar 27 13:05:46 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 13:05:46 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 Wed Mar 27 13:05:46 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=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 Wed Mar 27 13:05:47 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 + Range of M.O.s used for correlation: 1 48 + NBasis= 48 NAE= 8 NBE= 8 NFC= 0 NFV= 0 + NROrb= 48 NOA= 8 NOB= 8 NVA= 40 NVB= 40 + Singles contribution to E2= -0.4645568497D-16 + Leave Link 801 at Wed Mar 27 13:05:47 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= 4 MOrb= 8 LenV= 33329729 + LASXX= 51989 LTotXX= 51989 LenRXX= 109995 + LTotAB= 58006 MaxLAS= 193536 LenRXY= 0 + NonZer= 161984 LenScr= 720896 LnRSAI= 193536 + LnScr1= 720896 LExtra= 0 Total= 1745323 + 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= 33329729 + LASXX= 51989 LTotXX= 51989 LenRXX= 91781 + LTotAB= 39792 MaxLAS= 193536 LenRXY= 0 + NonZer= 143770 LenScr= 720896 LnRSAI= 193536 + LnScr1= 720896 LExtra= 0 Total= 1727109 + 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 = 0.1123606627D-01 E2= -0.3091398126D-01 + alpha-beta T2 = 0.7902677297D-01 E2= -0.2178105549D+00 + beta-beta T2 = 0.1123606627D-01 E2= -0.3091398126D-01 + ANorm= 0.1049523180D+01 + E2 = -0.2796385174D+00 EUMP2 = -0.78319714011304D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.78040075494D+02 E(PMP2)= -0.78319714011D+02 + Leave Link 804 at Wed Mar 27 13:05:48 2019, MaxMem= 33554432 cpu: 0.5 + (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=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= 184 + NAB= 64 NAA= 28 NBB= 28. + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + MP4(R+Q)= 0.31130074D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.1353620D-02 conv= 1.00D-05. + RLE energy= -0.2737140614 + E3= -0.25077385D-01 EROMP3= -0.78344791397D+02 + E4(SDQ)= -0.37872406D-02 ROMP4(SDQ)= -0.78348578637D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.27358583 E(Corr)= -78.313661322 + NORM(A)= 0.10470078D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 3.8374949D-01 conv= 1.00D-05. + RLE energy= -0.2792609557 + DE(Corr)= -0.29816832 E(CORR)= -78.338243813 Delta=-2.46D-02 + NORM(A)= 0.10490449D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 3.2208246D-01 conv= 1.00D-05. + RLE energy= -0.2904166337 + DE(Corr)= -0.29993064 E(CORR)= -78.340006131 Delta=-1.76D-03 + NORM(A)= 0.10541555D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 2.1112795D-01 conv= 1.00D-05. + RLE energy= -0.3064203619 + DE(Corr)= -0.30320165 E(CORR)= -78.343277144 Delta=-3.27D-03 + NORM(A)= 0.10636929D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 3.4018439D-02 conv= 1.00D-05. + RLE energy= -0.3087078098 + DE(Corr)= -0.30849113 E(CORR)= -78.348566620 Delta=-5.29D-03 + NORM(A)= 0.10654013D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 9.0220033D-03 conv= 1.00D-05. + RLE energy= -0.3094808137 + DE(Corr)= -0.30922696 E(CORR)= -78.349302449 Delta=-7.36D-04 + NORM(A)= 0.10659542D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 6.4263620D-04 conv= 1.00D-05. + RLE energy= -0.3094778657 + DE(Corr)= -0.30947903 E(CORR)= -78.349554523 Delta=-2.52D-04 + NORM(A)= 0.10659561D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.6410635D-04 conv= 1.00D-05. + RLE energy= -0.3094789699 + DE(Corr)= -0.30947939 E(CORR)= -78.349554882 Delta=-3.59D-07 + NORM(A)= 0.10659556D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 4.0047744D-05 conv= 1.00D-05. + RLE energy= -0.3094786920 + DE(Corr)= -0.30947864 E(CORR)= -78.349554131 Delta= 7.51D-07 + NORM(A)= 0.10659557D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.3083407D-05 conv= 1.00D-05. + RLE energy= -0.3094787989 + DE(Corr)= -0.30947880 E(CORR)= -78.349554291 Delta=-1.61D-07 + NORM(A)= 0.10659557D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 3.1246215D-06 conv= 1.00D-05. + RLE energy= -0.3094788185 + DE(Corr)= -0.30947881 E(CORR)= -78.349554299 Delta=-7.54D-09 + NORM(A)= 0.10659557D+01 + CI/CC converged in 11 iterations to DelEn=-7.54D-09 Conv= 1.00D-07 ErrA1= 3.12D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 8 8 9 9 -0.135407D+00 + Largest amplitude= 1.35D-01 + Time for triples= 228.60 seconds. + T4(CCSD)= -0.10092206D-01 + T5(CCSD)= 0.26626737D-03 + CCSD(T)= -0.78359380237D+02 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:13:34 2019, MaxMem= 33554432 cpu: 238.6 + (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 (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 -0.00988 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 0.00040 + 13 6D+2 -0.00019 -0.00072 0.00226 -0.00613 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.70497 -0.70536 -0.15332 0.11545 0.00000 + 16 2S 0.01232 -0.01300 0.29691 -0.23430 0.00000 + 17 3S -0.00407 0.00649 0.19240 -0.15660 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.31199 + 20 4PZ -0.00025 0.00012 0.11905 0.16195 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.11626 + 23 5PZ 0.00045 0.00106 0.02534 0.07441 0.00000 + 24 6D 0 0.00028 -0.00041 0.01927 0.00988 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 -0.00040 + 27 6D+2 -0.00019 0.00072 0.00226 0.00613 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 3 H 1S -0.00017 -0.00039 0.11127 0.19756 0.20997 + 30 2S 0.00104 0.00070 0.00746 0.03561 0.06179 + 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 3PY 0.00028 0.00046 -0.01457 -0.02077 -0.01097 + 33 3PZ 0.00005 0.00028 -0.01108 -0.00921 -0.01086 + 34 4 H 1S -0.00017 -0.00039 0.11127 0.19756 -0.20997 + 35 2S 0.00104 0.00070 0.00746 0.03561 -0.06179 + 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PY -0.00028 -0.00046 0.01457 0.02077 -0.01097 + 38 3PZ 0.00005 0.00028 -0.01108 -0.00921 0.01086 + 39 5 H 1S -0.00017 0.00039 0.11127 -0.19756 0.20997 + 40 2S 0.00104 -0.00070 0.00746 -0.03561 0.06179 + 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 3PY 0.00028 -0.00046 -0.01457 0.02077 -0.01097 + 43 3PZ -0.00005 0.00028 0.01108 -0.00921 0.01086 + 44 6 H 1S -0.00017 0.00039 0.11127 -0.19756 -0.20997 + 45 2S 0.00104 -0.00070 0.00746 -0.03561 -0.06179 + 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3PY -0.00028 0.00046 0.01457 -0.02077 -0.01097 + 48 3PZ -0.00005 0.00028 0.01108 -0.00921 -0.01086 + 6 7 8 9 10 + (AG)--O (B3G)--O (B3U)--O (B2G)--V (AG)--V + Eigenvalues -- -0.58583 -0.50040 -0.37564 0.16934 0.20383 + 1 1 C 1S 0.00954 0.00000 0.00000 0.00000 -0.07059 + 2 2S -0.02747 0.00000 0.00000 0.00000 0.05142 + 3 3S 0.01199 0.00000 0.00000 0.00000 1.40085 + 4 4PX 0.00000 0.00000 0.38262 0.34224 0.00000 + 5 4PY 0.00000 0.29551 0.00000 0.00000 0.00000 + 6 4PZ 0.40442 0.00000 0.00000 0.00000 0.13632 + 7 5PX 0.00000 0.00000 0.29199 0.75733 0.00000 + 8 5PY 0.00000 0.12004 0.00000 0.00000 0.00000 + 9 5PZ 0.14439 0.00000 0.00000 0.00000 0.53647 + 10 6D 0 -0.01819 0.00000 0.00000 0.00000 0.00527 + 11 6D+1 0.00000 0.00000 -0.03244 0.02519 0.00000 + 12 6D-1 0.00000 0.04141 0.00000 0.00000 0.00000 + 13 6D+2 -0.01254 0.00000 0.00000 0.00000 -0.01516 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 C 1S 0.00954 0.00000 0.00000 0.00000 -0.07059 + 16 2S -0.02747 0.00000 0.00000 0.00000 0.05142 + 17 3S 0.01199 0.00000 0.00000 0.00000 1.40085 + 18 4PX 0.00000 0.00000 0.38262 -0.34224 0.00000 + 19 4PY 0.00000 -0.29551 0.00000 0.00000 0.00000 + 20 4PZ -0.40442 0.00000 0.00000 0.00000 -0.13632 + 21 5PX 0.00000 0.00000 0.29199 -0.75733 0.00000 + 22 5PY 0.00000 -0.12004 0.00000 0.00000 0.00000 + 23 5PZ -0.14439 0.00000 0.00000 0.00000 -0.53647 + 24 6D 0 -0.01819 0.00000 0.00000 0.00000 0.00527 + 25 6D+1 0.00000 0.00000 0.03244 0.02519 0.00000 + 26 6D-1 0.00000 0.04141 0.00000 0.00000 0.00000 + 27 6D+2 -0.01254 0.00000 0.00000 0.00000 -0.01516 + 28 6D-2 0.00000 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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 Wed Mar 27 13:13:34 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\C2H4\LOOS\27-Mar-2019\0 + \\#p ROCCSD(T,FreezeInnerNobleGasCore) 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=-78.0 + 400755\MP2=-78.319714\MP3=-78.3447914\PUHF=-78.0400755\PMP2-0=-78.3197 + 14\MP4SDQ=-78.3485786\CCSD=-78.3495543\CCSD(T)=-78.3593802\RMSD=2.642e + -09\PG=D02H [C2"(C1.C1),SG(H4)]\\@ + + + A MAN THINKING OR WORKING IS ALWAYS ALONE, + LET HIM BE WHERE HE WILL. + + -- THOREAU + Job cpu time: 0 days 0 hours 4 minutes 0.7 seconds. + File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:13:34 2019. diff --git a/G09/Molecules/vdz/small_core/C2H4.xyz b/G09/Molecules/vdz/small_core/C2H4.xyz new file mode 100644 index 0000000..6afa849 --- /dev/null +++ b/G09/Molecules/vdz/small_core/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/small_core/C2H6.inp b/G09/Molecules/vdz/small_core/C2H6.inp new file mode 100644 index 0000000..61a12fd --- /dev/null +++ b/G09/Molecules/vdz/small_core/C2H6.inp @@ -0,0 +1,17 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) 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/small_core/C2H6.out b/G09/Molecules/vdz/small_core/C2H6.out new file mode 100644 index 0000000..c79be46 --- /dev/null +++ b/G09/Molecules/vdz/small_core/C2H6.out @@ -0,0 +1,2816 @@ + 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/41747/Gau-2572.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2573. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:13:35 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + 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 Wed Mar 27 13:13:35 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 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 Wed Mar 27 13:13:35 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 Wed Mar 27 13:13:35 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 Wed Mar 27 13:13:35 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 13:13:35 2019, MaxMem= 33554432 cpu: 0.1 + (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 Wed Mar 27 13:13:36 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=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 Wed Mar 27 13:13:36 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 + Range of M.O.s used for correlation: 1 58 + NBasis= 58 NAE= 9 NBE= 9 NFC= 0 NFV= 0 + NROrb= 58 NOA= 9 NOB= 9 NVA= 49 NVB= 49 + Singles contribution to E2= -0.1373515524D-14 + Leave Link 801 at Wed Mar 27 13:13:37 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= 9 LenV= 33304995 + LASXX= 195363 LTotXX= 195363 LenRXX= 407223 + LTotAB= 211860 MaxLAS= 386280 LenRXY= 0 + NonZer= 602586 LenScr= 1441792 LnRSAI= 386280 + LnScr1= 1048576 LExtra= 0 Total= 3283871 + 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= 33304995 + LASXX= 195363 LTotXX= 195363 LenRXX= 346485 + LTotAB= 151122 MaxLAS= 386280 LenRXY= 0 + NonZer= 541848 LenScr= 1441792 LnRSAI= 386280 + LnScr1= 1048576 LExtra= 0 Total= 3223133 + 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 = 0.1116753865D-01 E2= -0.3217486414D-01 + alpha-beta T2 = 0.8075960417D-01 E2= -0.2434572207D+00 + beta-beta T2 = 0.1116753865D-01 E2= -0.3217486414D-01 + ANorm= 0.1050283143D+01 + E2 = -0.3078069490D+00 EUMP2 = -0.79542713257156D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.79234906308D+02 E(PMP2)= -0.79542713257D+02 + Leave Link 804 at Wed Mar 27 13:13:37 2019, MaxMem= 33554432 cpu: 0.8 + (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=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= 234 + NAB= 81 NAA= 36 NBB= 36. + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + MP4(R+Q)= 0.37532432D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.0485985D-02 conv= 1.00D-05. + RLE energy= -0.3024426035 + E3= -0.32072941D-01 EROMP3= -0.79574786198D+02 + E4(SDQ)= -0.40865804D-02 ROMP4(SDQ)= -0.79578872778D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.30234746 E(Corr)= -79.537253766 + NORM(A)= 0.10484208D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 4.4535502D-01 conv= 1.00D-05. + RLE energy= -0.3072184789 + DE(Corr)= -0.33387540 E(CORR)= -79.568781710 Delta=-3.15D-02 + NORM(A)= 0.10499508D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 3.9633249D-01 conv= 1.00D-05. + RLE energy= -0.3321724661 + DE(Corr)= -0.33504453 E(CORR)= -79.569950838 Delta=-1.17D-03 + NORM(A)= 0.10594535D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.4035940D-01 conv= 1.00D-05. + RLE energy= -0.3474652361 + DE(Corr)= -0.34119786 E(CORR)= -79.576104164 Delta=-6.15D-03 + NORM(A)= 0.10666420D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 3.1475973D-02 conv= 1.00D-05. + RLE energy= -0.3449593600 + DE(Corr)= -0.34524779 E(CORR)= -79.580154101 Delta=-4.05D-03 + NORM(A)= 0.10654737D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 4.6980175D-03 conv= 1.00D-05. + RLE energy= -0.3445215231 + DE(Corr)= -0.34462722 E(CORR)= -79.579533523 Delta= 6.21D-04 + NORM(A)= 0.10652693D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 4.2949321D-04 conv= 1.00D-05. + RLE energy= -0.3445218867 + DE(Corr)= -0.34452106 E(CORR)= -79.579427366 Delta= 1.06D-04 + NORM(A)= 0.10652695D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.0478746D-04 conv= 1.00D-05. + RLE energy= -0.3445211306 + DE(Corr)= -0.34452154 E(CORR)= -79.579427847 Delta=-4.81D-07 + NORM(A)= 0.10652688D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 2.5417350D-05 conv= 1.00D-05. + RLE energy= -0.3445210854 + DE(Corr)= -0.34452102 E(CORR)= -79.579427325 Delta= 5.22D-07 + NORM(A)= 0.10652689D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 7.2107958D-06 conv= 1.00D-05. + RLE energy= -0.3445210975 + DE(Corr)= -0.34452110 E(CORR)= -79.579427405 Delta=-7.98D-08 + NORM(A)= 0.10652689D+01 + CI/CC converged in 10 iterations to DelEn=-7.98D-08 Conv= 1.00D-07 ErrA1= 7.21D-06 Conv= 1.00D-05 + Largest amplitude= 3.47D-02 + Time for triples= 208.14 seconds. + T4(CCSD)= -0.85585319D-02 + T5(CCSD)= 0.16353216D-03 + CCSD(T)= -0.79587822404D+02 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:21:15 2019, MaxMem= 33554432 cpu: 221.7 + (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) 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0.00000 -0.00200 -0.00849 + 55 2S 0.00028 -0.00004 0.00000 -0.00849 -0.01030 + 56 3PX 0.00000 0.00004 0.00000 0.00071 0.00024 + 57 3PY 0.00002 0.00008 0.00000 0.00000 0.00000 + 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 3PX 0.00163 + 52 3PY 0.00000 0.00078 + 53 3PZ 0.00000 0.00000 0.00055 + 54 8 H 1S 0.00071 0.00000 0.00000 0.37867 + 55 2S 0.00024 0.00000 0.00000 0.10012 0.06430 + 56 3PX 0.00015 0.00000 0.00000 0.00000 0.00000 + 57 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 + 56 3PX 0.00163 + 57 3PY 0.00000 0.00078 + 58 3PZ 0.00000 0.00000 0.00055 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99857 0.99929 0.99929 0.00000 + 2 2S 0.64745 0.32373 0.32373 0.00000 + 3 3S 0.42595 0.21298 0.21298 0.00000 + 4 4PX 0.67515 0.33757 0.33757 0.00000 + 5 4PY 0.67515 0.33757 0.33757 0.00000 + 6 4PZ 0.67341 0.33671 0.33671 0.00000 + 7 5PX 0.32313 0.16156 0.16156 0.00000 + 8 5PY 0.32313 0.16156 0.16156 0.00000 + 9 5PZ 0.28681 0.14340 0.14340 0.00000 + 10 6D 0 0.01797 0.00898 0.00898 0.00000 + 11 6D+1 0.01327 0.00664 0.00664 0.00000 + 12 6D-1 0.01327 0.00664 0.00664 0.00000 + 13 6D+2 0.00948 0.00474 0.00474 0.00000 + 14 6D-2 0.00948 0.00474 0.00474 0.00000 + 15 2 C 1S 1.99857 0.99929 0.99929 0.00000 + 16 2S 0.64745 0.32373 0.32373 0.00000 + 17 3S 0.42595 0.21298 0.21298 0.00000 + 18 4PX 0.67515 0.33757 0.33757 0.00000 + 19 4PY 0.67515 0.33757 0.33757 0.00000 + 20 4PZ 0.67341 0.33671 0.33671 0.00000 + 21 5PX 0.32313 0.16156 0.16156 0.00000 + 22 5PY 0.32313 0.16156 0.16156 0.00000 + 23 5PZ 0.28681 0.14340 0.14340 0.00000 + 24 6D 0 0.01797 0.00898 0.00898 0.00000 + 25 6D+1 0.01327 0.00664 0.00664 0.00000 + 26 6D-1 0.01327 0.00664 0.00664 0.00000 + 27 6D+2 0.00948 0.00474 0.00474 0.00000 + 28 6D-2 0.00948 0.00474 0.00474 0.00000 + 29 3 H 1S 0.75466 0.37733 0.37733 0.00000 + 30 2S 0.18426 0.09213 0.09213 0.00000 + 31 3PX 0.00536 0.00268 0.00268 0.00000 + 32 3PY 0.01856 0.00928 0.00928 0.00000 + 33 3PZ 0.00641 0.00321 0.00321 0.00000 + 34 4 H 1S 0.75466 0.37733 0.37733 0.00000 + 35 2S 0.18426 0.09213 0.09213 0.00000 + 36 3PX 0.01526 0.00763 0.00763 0.00000 + 37 3PY 0.00866 0.00433 0.00433 0.00000 + 38 3PZ 0.00641 0.00321 0.00321 0.00000 + 39 5 H 1S 0.75466 0.37733 0.37733 0.00000 + 40 2S 0.18426 0.09213 0.09213 0.00000 + 41 3PX 0.01526 0.00763 0.00763 0.00000 + 42 3PY 0.00866 0.00433 0.00433 0.00000 + 43 3PZ 0.00641 0.00321 0.00321 0.00000 + 44 6 H 1S 0.75466 0.37733 0.37733 0.00000 + 45 2S 0.18426 0.09213 0.09213 0.00000 + 46 3PX 0.00536 0.00268 0.00268 0.00000 + 47 3PY 0.01856 0.00928 0.00928 0.00000 + 48 3PZ 0.00641 0.00321 0.00321 0.00000 + 49 7 H 1S 0.75466 0.37733 0.37733 0.00000 + 50 2S 0.18426 0.09213 0.09213 0.00000 + 51 3PX 0.01526 0.00763 0.00763 0.00000 + 52 3PY 0.00866 0.00433 0.00433 0.00000 + 53 3PZ 0.00641 0.00321 0.00321 0.00000 + 54 8 H 1S 0.75466 0.37733 0.37733 0.00000 + 55 2S 0.18426 0.09213 0.09213 0.00000 + 56 3PX 0.01526 0.00763 0.00763 0.00000 + 57 3PY 0.00866 0.00433 0.00433 0.00000 + 58 3PZ 0.00641 0.00321 0.00321 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.526884 0.421682 0.410314 0.410314 0.410314 -0.029097 + 2 C 0.421682 4.526884 -0.029097 -0.029097 -0.029097 0.410314 + 3 H 0.410314 -0.029097 0.646171 -0.027215 -0.027215 0.006794 + 4 H 0.410314 -0.029097 -0.027215 0.646171 -0.027215 -0.005245 + 5 H 0.410314 -0.029097 -0.027215 -0.027215 0.646171 -0.005245 + 6 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 Wed Mar 27 13:21:16 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\C2H6\LOOS\27-Mar-2019\0 + \\#p ROCCSD(T,FreezeInnerNobleGasCore) 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,1,1.09484731,2,111.3741399,3,-120.,0\H,2,1.09484731 + ,1,111.3741399,3,180.,0\H,2,1.09484731,1,111.3741399,6,120.,0\H,2,1.09 + 484731,1,111.3741399,6,-120.,0\\Version=ES64L-G09RevD.01\State=1-A1G\H + F=-79.2349063\MP2=-79.5427133\MP3=-79.5747862\PUHF=-79.2349063\PMP2-0= + -79.5427133\MP4SDQ=-79.5788728\CCSD=-79.5794274\CCSD(T)=-79.5878224\RM + SD=6.730e-09\PG=D03D [C3(C1.C1),3SGD(H2)]\\@ + + + "MATHEMATICS IS THE ART OF GIVING THE SAME NAME + TO DIFFERENT THINGS." + - H. POINCARE + Job cpu time: 0 days 0 hours 3 minutes 44.2 seconds. + File lengths (MBytes): RWF= 100 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:21:16 2019. diff --git a/G09/Molecules/vdz/small_core/C2H6.xyz b/G09/Molecules/vdz/small_core/C2H6.xyz new file mode 100644 index 0000000..b89f27b --- /dev/null +++ b/G09/Molecules/vdz/small_core/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/small_core/CH.inp b/G09/Molecules/vdz/small_core/CH.inp new file mode 100644 index 0000000..f2d6b25 --- /dev/null +++ b/G09/Molecules/vdz/small_core/CH.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint + +G2 + +0,2 +C +H,1,RCH + +RCH=1.13062603 diff --git a/G09/Molecules/vdz/small_core/CH.out b/G09/Molecules/vdz/small_core/CH.out new file mode 100644 index 0000000..1200fb8 --- /dev/null +++ b/G09/Molecules/vdz/small_core/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/41747/Gau-2624.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2625. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:21:16 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 Wed Mar 27 13:21:16 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 + 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 Wed Mar 27 13:21:16 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 Wed Mar 27 13:21:17 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= 7.81D-02 NBF= 10 1 4 4 + NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 + Leave Link 302 at Wed Mar 27 13:21:17 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 13:21:17 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 Wed Mar 27 13:21:17 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=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 Wed Mar 27 13:21:17 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 + Range of M.O.s used for correlation: 1 19 + NBasis= 19 NAE= 4 NBE= 3 NFC= 0 NFV= 0 + NROrb= 19 NOA= 4 NOB= 3 NVA= 15 NVB= 16 + Singles contribution to E2= -0.2531554730D-02 + Leave Link 801 at Wed Mar 27 13:21:18 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= 4 LenV= 33383648 + LASXX= 3003 LTotXX= 3003 LenRXX= 3003 + LTotAB= 3946 MaxLAS= 15960 LenRXY= 15960 + NonZer= 17784 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 739859 + 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= 33383648 + LASXX= 2436 LTotXX= 2436 LenRXX= 11970 + LTotAB= 1944 MaxLAS= 11970 LenRXY= 1944 + NonZer= 13338 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 734810 + 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 = 0.3401827385D-02 E2= -0.9394977315D-02 + alpha-beta T2 = 0.2724283242D-01 E2= -0.7070963002D-01 + beta-beta T2 = 0.8921879631D-03 E2= -0.2540311019D-02 + ANorm= 0.1016326947D+01 + E2 = -0.8517647308D-01 EUMP2 = -0.38353866376214D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.38268689903D+02 E(PMP2)= -0.38353866376D+02 + Leave Link 804 at Wed Mar 27 13:21:18 2019, MaxMem= 33554432 cpu: 0.2 + (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=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)= 0.20461867D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.1584617D-02 conv= 1.00D-05. + RLE energy= -0.0836616507 + E3= -0.18922121D-01 EROMP3= -0.38372788497D+02 + E4(SDQ)= -0.43597246D-02 ROMP4(SDQ)= -0.38377148222D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.83632749E-01 E(Corr)= -38.352322652 + NORM(A)= 0.10156600D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.3832993D-01 conv= 1.00D-05. + RLE energy= -0.0852663183 + DE(Corr)= -0.10219450 E(CORR)= -38.370884401 Delta=-1.86D-02 + NORM(A)= 0.10163434D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.3070912D-01 conv= 1.00D-05. + RLE energy= -0.0912682953 + DE(Corr)= -0.10263203 E(CORR)= -38.371321933 Delta=-4.38D-04 + NORM(A)= 0.10194032D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.0080870D-01 conv= 1.00D-05. + RLE energy= -0.1044781624 + DE(Corr)= -0.10454543 E(CORR)= -38.373235330 Delta=-1.91D-03 + NORM(A)= 0.10282640D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 3.3005698D-02 conv= 1.00D-05. + RLE energy= -0.1089733789 + DE(Corr)= -0.10881442 E(CORR)= -38.377504326 Delta=-4.27D-03 + NORM(A)= 0.10319891D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 9.6229715D-03 conv= 1.00D-05. + RLE energy= -0.1107898537 + DE(Corr)= -0.11023031 E(CORR)= -38.378920214 Delta=-1.42D-03 + NORM(A)= 0.10335952D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 7.0476028D-04 conv= 1.00D-05. + RLE energy= -0.1108003378 + DE(Corr)= -0.11080000 E(CORR)= -38.379489907 Delta=-5.70D-04 + NORM(A)= 0.10336135D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.0959029D-04 conv= 1.00D-05. + RLE energy= -0.1108051502 + DE(Corr)= -0.11080149 E(CORR)= -38.379491390 Delta=-1.48D-06 + NORM(A)= 0.10336253D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.7711933D-05 conv= 1.00D-05. + RLE energy= -0.1108049102 + DE(Corr)= -0.11080476 E(CORR)= -38.379494668 Delta=-3.28D-06 + NORM(A)= 0.10336260D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.4189377D-05 conv= 1.00D-05. + RLE energy= -0.1108045787 + DE(Corr)= -0.11080472 E(CORR)= -38.379494620 Delta= 4.84D-08 + NORM(A)= 0.10336258D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 6.0873701D-06 conv= 1.00D-05. + RLE energy= -0.1108045452 + DE(Corr)= -0.11080460 E(CORR)= -38.379494503 Delta= 1.17D-07 + NORM(A)= 0.10336257D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.2903149D-06 conv= 1.00D-05. + RLE energy= -0.1108045421 + DE(Corr)= -0.11080455 E(CORR)= -38.379494452 Delta= 5.08D-08 + NORM(A)= 0.10336256D+01 + CI/CC converged in 12 iterations to DelEn= 5.08D-08 Conv= 1.00D-07 ErrA1= 2.29D-06 Conv= 1.00D-05 + Largest amplitude= 9.92D-02 + Time for triples= 1.65 seconds. + T4(CCSD)= -0.19123060D-02 + T5(CCSD)= -0.13381867D-05 + CCSD(T)= -0.38381408096D+02 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:21:25 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) (?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 Wed Mar 27 13:21:25 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\C1H1(2)\LOOS\27-Mar-201 + 9\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2 + \\0,2\C\H,1,1.13062603\\Version=ES64L-G09RevD.01\HF=-38.2686899\MP2=-3 + 8.3538664\MP3=-38.3727885\PUHF=-38.2686899\PMP2-0=-38.3538664\MP4SDQ=- + 38.3771482\CCSD=-38.3794945\CCSD(T)=-38.3814081\RMSD=8.305e-09\PG=C*V + [C*(H1C1)]\\@ + + + MORNING PEOPLE ARE USUALLY ADMIRED AS EARLY BIRDS. + RECALL BEN FRANKLIN'S APHORISM THAT THE EARLY BIRD GETS THE WORM. + I IDENTIFY WITH THE WORM. -- CRAIG JAGGER, MINNEAPOLIS, KS. + Job cpu time: 0 days 0 hours 0 minutes 5.2 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:21:25 2019. diff --git a/G09/Molecules/vdz/small_core/CH.xyz b/G09/Molecules/vdz/small_core/CH.xyz new file mode 100644 index 0000000..b3509f2 --- /dev/null +++ b/G09/Molecules/vdz/small_core/CH.xyz @@ -0,0 +1,5 @@ +0,2 +C +H,1,RCH + +RCH=1.13062603 diff --git a/G09/Molecules/vdz/small_core/CH2_1A1.inp b/G09/Molecules/vdz/small_core/CH2_1A1.inp new file mode 100644 index 0000000..e668ffa --- /dev/null +++ b/G09/Molecules/vdz/small_core/CH2_1A1.inp @@ -0,0 +1,11 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) 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/small_core/CH2_1A1.out b/G09/Molecules/vdz/small_core/CH2_1A1.out new file mode 100644 index 0000000..e0283f5 --- /dev/null +++ b/G09/Molecules/vdz/small_core/CH2_1A1.out @@ -0,0 +1,1119 @@ + 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/41747/Gau-2626.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2627. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:21:25 2019, MaxMem= 0 cpu: 0.1 + (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 Wed Mar 27 13:21:25 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 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 Wed Mar 27 13:21:26 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 Wed Mar 27 13:21:26 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= 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 Wed Mar 27 13:21:26 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 13:21:26 2019, MaxMem= 33554432 cpu: 0.1 + (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 Wed Mar 27 13:21:26 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=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 Wed Mar 27 13:21:27 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 + Range of M.O.s used for correlation: 1 24 + NBasis= 24 NAE= 4 NBE= 4 NFC= 0 NFV= 0 + NROrb= 24 NOA= 4 NOB= 4 NVA= 20 NVB= 20 + Singles contribution to E2= -0.4078622345D-16 + Leave Link 801 at Wed Mar 27 13:21:27 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= 33377975 + LASXX= 6342 LTotXX= 6342 LenRXX= 14078 + LTotAB= 7736 MaxLAS= 24192 LenRXY= 0 + NonZer= 20420 LenScr= 720896 LnRSAI= 24192 + LnScr1= 720896 LExtra= 0 Total= 1480062 + 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= 33377975 + LASXX= 6342 LTotXX= 6342 LenRXX= 11572 + LTotAB= 5230 MaxLAS= 24192 LenRXY= 0 + NonZer= 17914 LenScr= 720896 LnRSAI= 24192 + LnScr1= 720896 LExtra= 0 Total= 1477556 + 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 = 0.3002649252D-02 E2= -0.8436525251D-02 + alpha-beta T2 = 0.3539492672D-01 E2= -0.9573777153D-01 + beta-beta T2 = 0.3002649252D-02 E2= -0.8436525251D-02 + ANorm= 0.1020490189D+01 + E2 = -0.1126108220D+00 EUMP2 = -0.38993398968633D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.38880788147D+02 E(PMP2)= -0.38993398969D+02 + Leave Link 804 at Wed Mar 27 13:21:27 2019, MaxMem= 33554432 cpu: 0.2 + (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=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)= 0.22870082D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.5837337D-02 conv= 1.00D-05. + RLE energy= -0.1106192937 + E3= -0.20842699D-01 EROMP3= -0.39014241668D+02 + E4(SDQ)= -0.42099550D-02 ROMP4(SDQ)= -0.39018451623D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.11058344 E(Corr)= -38.991371586 + NORM(A)= 0.10196705D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.6396559D-01 conv= 1.00D-05. + RLE energy= -0.1126851218 + DE(Corr)= -0.13106174 E(CORR)= -39.011849890 Delta=-2.05D-02 + NORM(A)= 0.10205165D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.5338844D-01 conv= 1.00D-05. + RLE energy= -0.1181955092 + DE(Corr)= -0.13159389 E(CORR)= -39.012382036 Delta=-5.32D-04 + NORM(A)= 0.10232580D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.2353848D-01 conv= 1.00D-05. + RLE energy= -0.1290550488 + DE(Corr)= -0.13329134 E(CORR)= -39.014079485 Delta=-1.70D-03 + NORM(A)= 0.10306324D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 6.3198172D-02 conv= 1.00D-05. + RLE energy= -0.1400835703 + DE(Corr)= -0.13683751 E(CORR)= -39.017625653 Delta=-3.55D-03 + NORM(A)= 0.10409160D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.9613847D-03 conv= 1.00D-05. + RLE energy= -0.1404262774 + DE(Corr)= -0.14036367 E(CORR)= -39.021151818 Delta=-3.53D-03 + NORM(A)= 0.10413580D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.6300363D-03 conv= 1.00D-05. + RLE energy= -0.1404953819 + DE(Corr)= -0.14046057 E(CORR)= -39.021248719 Delta=-9.69D-05 + NORM(A)= 0.10415602D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.0872160D-04 conv= 1.00D-05. + RLE energy= -0.1405030335 + DE(Corr)= -0.14049401 E(CORR)= -39.021282161 Delta=-3.34D-05 + NORM(A)= 0.10415908D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.0578664D-04 conv= 1.00D-05. + RLE energy= -0.1404985088 + DE(Corr)= -0.14050070 E(CORR)= -39.021288845 Delta=-6.68D-06 + NORM(A)= 0.10415810D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 3.8652647D-05 conv= 1.00D-05. + RLE energy= -0.1404975392 + DE(Corr)= -0.14049821 E(CORR)= -39.021286360 Delta= 2.48D-06 + NORM(A)= 0.10415787D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.4944931D-05 conv= 1.00D-05. + RLE energy= -0.1404977337 + DE(Corr)= -0.14049765 E(CORR)= -39.021285793 Delta= 5.68D-07 + NORM(A)= 0.10415794D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 6.6627196D-06 conv= 1.00D-05. + RLE energy= -0.1404979302 + DE(Corr)= -0.14049778 E(CORR)= -39.021285924 Delta=-1.31D-07 + NORM(A)= 0.10415802D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.9304557D-06 conv= 1.00D-05. + RLE energy= -0.1404979959 + DE(Corr)= -0.14049796 E(CORR)= -39.021286104 Delta=-1.80D-07 + NORM(A)= 0.10415804D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 6.1117609D-07 conv= 1.00D-05. + RLE energy= -0.1404980009 + DE(Corr)= -0.14049800 E(CORR)= -39.021286147 Delta=-4.33D-08 + NORM(A)= 0.10415803D+01 + CI/CC converged in 14 iterations to DelEn=-4.33D-08 Conv= 1.00D-07 ErrA1= 6.11D-07 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 4 4 5 5 -0.135599D+00 + Largest amplitude= 1.36D-01 + Time for triples= 2.79 seconds. + T4(CCSD)= -0.30002158D-02 + T5(CCSD)= 0.44898645D-04 + CCSD(T)= -0.39024241464D+02 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:21:37 2019, MaxMem= 33554432 cpu: 5.2 + (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) (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 0.00000 0.00000 0.00000 0.92640 + 15 2 H 1S 0.00000 -0.66526 0.04296 0.56934 0.00000 + 16 2S 0.00000 -0.24996 0.11694 -0.17743 0.00000 + 17 3PX -0.32202 0.00000 0.00000 0.00000 -0.72439 + 18 3PY 0.00000 -0.13138 0.49586 0.34642 0.00000 + 19 3PZ 0.00000 0.11587 0.58897 -0.18992 0.00000 + 20 3 H 1S 0.00000 -0.66526 -0.04296 -0.56934 0.00000 + 21 2S 0.00000 -0.24996 -0.11694 0.17743 0.00000 + 22 3PX -0.32202 0.00000 0.00000 0.00000 0.72439 + 23 3PY 0.00000 0.13138 0.49586 0.34642 0.00000 + 24 3PZ 0.00000 0.11587 -0.58897 0.18992 0.00000 + 21 22 23 24 + (B1)--V (A1)--V (A1)--V (B2)--V + Eigenvalues -- 2.02931 2.29434 2.63470 2.73756 + 1 1 C 1S 0.00000 -0.01623 -0.06640 0.00000 + 2 2S 0.00000 -0.20492 0.79333 0.00000 + 3 3S 0.00000 0.54483 1.61980 0.00000 + 4 4PX -0.17180 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 -1.22253 + 6 4PZ 0.00000 -0.10216 -0.97627 0.00000 + 7 5PX -0.33667 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 -0.95268 + 9 5PZ 0.00000 -0.52409 -0.63460 0.00000 + 10 6D 0 0.00000 1.01746 0.21289 0.00000 + 11 6D+1 0.81658 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 1.47268 + 13 6D+2 0.00000 0.41289 -0.73272 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 -0.15009 -0.98940 1.22694 + 16 2S 0.00000 -0.16837 -0.54704 0.59390 + 17 3PX 0.77970 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.51683 0.88164 -0.86327 + 19 3PZ 0.00000 0.65302 -0.69326 0.78008 + 20 3 H 1S 0.00000 -0.15009 -0.98940 -1.22694 + 21 2S 0.00000 -0.16837 -0.54704 -0.59390 + 22 3PX 0.77970 0.00000 0.00000 0.00000 + 23 3PY 0.00000 -0.51683 -0.88164 -0.86327 + 24 3PZ 0.00000 0.65302 -0.69326 -0.78008 + Alpha 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 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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 + 20 3 H 1S -0.00289 0.03930 0.00903 0.00000 0.08147 + 21 2S 0.00020 -0.00043 -0.02706 0.00000 0.02071 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY -0.00060 0.00446 0.00120 0.00000 0.00115 + 24 3PZ -0.00048 0.00391 0.00261 0.00000 0.00449 + 6 7 8 9 10 + 6 4PZ 0.52107 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.07090 + 9 5PZ 0.19804 0.00000 0.00000 0.27714 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00204 + 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 0.05277 0.00000 0.05216 0.04603 0.00065 + 16 2S 0.01113 0.00000 0.02286 0.01944 0.00005 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00532 0.00000 -0.00031 0.00148 0.00028 + 19 3PZ -0.00022 0.00000 0.00100 0.00084 0.00007 + 20 3 H 1S 0.05277 0.00000 0.05216 0.04603 0.00065 + 21 2S 0.01113 0.00000 0.02286 0.01944 0.00005 + 22 3PX 0.00000 0.00000 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 Wed Mar 27 13:21:37 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\C1H2\LOOS\27-Mar-2019\0 + \\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\0 + ,1\C\H,1,1.11792921\H,1,1.11792921,2,99.85526193\\Version=ES64L-G09Rev + D.01\State=1-A1\HF=-38.8807881\MP2=-38.993399\MP3=-39.0142417\PUHF=-38 + .8807881\PMP2-0=-38.993399\MP4SDQ=-39.0184516\CCSD=-39.0212861\CCSD(T) + =-39.0242415\RMSD=4.708e-09\PG=C02V [C2(C1),SGV(H2)]\\@ + + + Statistics are no substitute for judgment. + -- Henry Clay + Job cpu time: 0 days 0 hours 0 minutes 7.1 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:21:37 2019. diff --git a/G09/Molecules/vdz/small_core/CH2_1A1.xyz b/G09/Molecules/vdz/small_core/CH2_1A1.xyz new file mode 100644 index 0000000..45723ac --- /dev/null +++ b/G09/Molecules/vdz/small_core/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/small_core/CH2_3B1.inp b/G09/Molecules/vdz/small_core/CH2_3B1.inp new file mode 100644 index 0000000..71304e6 --- /dev/null +++ b/G09/Molecules/vdz/small_core/CH2_3B1.inp @@ -0,0 +1,11 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) 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/small_core/CH2_3B1.out b/G09/Molecules/vdz/small_core/CH2_3B1.out new file mode 100644 index 0000000..a1949bf --- /dev/null +++ b/G09/Molecules/vdz/small_core/CH2_3B1.out @@ -0,0 +1,1132 @@ + 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/41747/Gau-2631.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2632. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:21:38 2019, MaxMem= 0 cpu: 0.1 + (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 Wed Mar 27 13:21:38 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 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 Wed Mar 27 13:21:38 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: 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 Wed Mar 27 13:21:38 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. + 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 Wed Mar 27 13:21:38 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 13:21:39 2019, MaxMem= 33554432 cpu: 0.1 + (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 Wed Mar 27 13:21:39 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=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 Wed Mar 27 13:21:39 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 + Range of M.O.s used for correlation: 1 24 + NBasis= 24 NAE= 5 NBE= 3 NFC= 0 NFV= 0 + NROrb= 24 NOA= 5 NOB= 3 NVA= 19 NVB= 21 + Singles contribution to E2= -0.2865991245D-02 + Leave Link 801 at Wed Mar 27 13:21:40 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= 4 MOrb= 5 LenV= 33377796 + LASXX= 7435 LTotXX= 7435 LenRXX= 16533 + LTotAB= 9098 MaxLAS= 30240 LenRXY= 0 + NonZer= 23968 LenScr= 720896 LnRSAI= 30240 + LnScr1= 720896 LExtra= 0 Total= 1488565 + 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= 33377796 + LASXX= 4943 LTotXX= 4943 LenRXX= 8665 + LTotAB= 3722 MaxLAS= 18144 LenRXY= 0 + NonZer= 13608 LenScr= 720896 LnRSAI= 18144 + LnScr1= 720896 LExtra= 0 Total= 1468601 + 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 = 0.6900809765D-02 E2= -0.1949103600D-01 + alpha-beta T2 = 0.2506017389D-01 E2= -0.7530451235D-01 + beta-beta T2 = 0.6800524967D-03 E2= -0.2068076922D-02 + ANorm= 0.1017149246D+01 + E2 = -0.9972961652D-01 EUMP2 = -0.39021161090241D+02 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.38921431474D+02 E(PMP2)= -0.39021161090D+02 + Leave Link 804 at Wed Mar 27 13:21:40 2019, MaxMem= 33554432 cpu: 0.2 + (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=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= 15 NAA= 10 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + MP4(R+Q)= 0.18729606D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.2311979D-02 conv= 1.00D-05. + RLE energy= -0.0981802475 + E3= -0.17133871D-01 EROMP3= -0.39038294961D+02 + E4(SDQ)= -0.26168192D-02 ROMP4(SDQ)= -0.39040911780D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.98153324E-01 E(Corr)= -39.019584798 + NORM(A)= 0.10165343D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.2829244D-01 conv= 1.00D-05. + RLE energy= -0.1000823599 + DE(Corr)= -0.11501986 E(CORR)= -39.036451333 Delta=-1.69D-02 + NORM(A)= 0.10172287D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.1771632D-01 conv= 1.00D-05. + RLE energy= -0.1097901832 + DE(Corr)= -0.11541939 E(CORR)= -39.036850861 Delta=-4.00D-04 + NORM(A)= 0.10213492D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 6.1729296D-02 conv= 1.00D-05. + RLE energy= -0.1221257214 + DE(Corr)= -0.11769739 E(CORR)= -39.039128865 Delta=-2.28D-03 + NORM(A)= 0.10279561D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.1690765D-02 conv= 1.00D-05. + RLE energy= -0.1235130991 + DE(Corr)= -0.12062946 E(CORR)= -39.042060934 Delta=-2.93D-03 + NORM(A)= 0.10288512D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.9310233D-02 conv= 1.00D-05. + RLE energy= -0.1201792935 + DE(Corr)= -0.12096135 E(CORR)= -39.042392823 Delta=-3.32D-04 + NORM(A)= 0.10269221D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 3.7864828D-04 conv= 1.00D-05. + RLE energy= -0.1202152995 + DE(Corr)= -0.12019722 E(CORR)= -39.041628690 Delta= 7.64D-04 + NORM(A)= 0.10269499D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.1335059D-04 conv= 1.00D-05. + RLE energy= -0.1202054283 + DE(Corr)= -0.12020761 E(CORR)= -39.041639086 Delta=-1.04D-05 + NORM(A)= 0.10269428D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 3.3628811D-05 conv= 1.00D-05. + RLE energy= -0.1202048063 + DE(Corr)= -0.12020506 E(CORR)= -39.041636533 Delta= 2.55D-06 + NORM(A)= 0.10269421D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.0485053D-05 conv= 1.00D-05. + RLE energy= -0.1202047890 + DE(Corr)= -0.12020480 E(CORR)= -39.041636278 Delta= 2.55D-07 + NORM(A)= 0.10269421D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 3.1369834D-06 conv= 1.00D-05. + RLE energy= -0.1202048382 + DE(Corr)= -0.12020480 E(CORR)= -39.041636278 Delta=-5.28D-10 + NORM(A)= 0.10269421D+01 + CI/CC converged in 11 iterations to DelEn=-5.28D-10 Conv= 1.00D-07 ErrA1= 3.14D-06 Conv= 1.00D-05 + Largest amplitude= 3.71D-02 + Time for triples= 6.41 seconds. + T4(CCSD)= -0.18041482D-02 + T5(CCSD)= 0.50350419D-05 + CCSD(T)= -0.39043435391D+02 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:21:56 2019, MaxMem= 33554432 cpu: 9.3 + (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) + 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 0.00000 + 21 2S -1.36649 -1.94745 -0.27237 0.61377 0.00000 + 22 3PX 0.00000 0.00000 0.00000 0.00000 -0.05295 + 23 3PY -0.01796 -0.02387 -0.08303 0.02996 0.00000 + 24 3PZ -0.01291 -0.00362 -0.00590 -0.05712 0.00000 + 11 12 13 14 15 + (A1)--V (B2)--V (A1)--V (A2)--V (A1)--V + Eigenvalues -- 0.67530 0.89810 0.99492 1.15571 1.28406 + 1 1 C 1S -0.00695 0.00000 0.00638 0.00000 0.01103 + 2 2S -0.34786 0.00000 -1.72037 0.00000 0.18285 + 3 3S 0.22105 0.00000 3.48887 0.00000 -0.40769 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 -0.83185 0.00000 0.00000 0.00000 + 6 4PZ -0.91550 0.00000 0.13985 0.00000 0.07256 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 1.63507 0.00000 0.00000 0.00000 + 9 5PZ 0.93426 0.00000 -0.57670 0.00000 0.19202 + 10 6D 0 0.04681 0.00000 -0.06024 0.00000 0.79099 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 -0.31821 0.00000 0.00000 0.00000 + 13 6D+2 0.14249 0.00000 -0.18966 0.00000 -0.25987 + 14 6D-2 0.00000 0.00000 0.00000 0.61446 0.00000 + 15 2 H 1S -0.23935 0.37583 0.00808 0.00000 0.11632 + 16 2S 0.25354 -1.45263 -1.23194 0.00000 0.09647 + 17 3PX 0.00000 0.00000 0.00000 0.35745 0.00000 + 18 3PY -0.11146 0.21950 0.20564 0.00000 -0.07580 + 19 3PZ -0.01988 -0.12913 -0.13914 0.00000 -0.24893 + 20 3 H 1S -0.23935 -0.37583 0.00808 0.00000 0.11632 + 21 2S 0.25354 1.45263 -1.23194 0.00000 0.09647 + 22 3PX 0.00000 0.00000 0.00000 -0.35745 0.00000 + 23 3PY 0.11146 0.21950 -0.20564 0.00000 0.07580 + 24 3PZ -0.01988 0.12913 -0.13914 0.00000 -0.24893 + 16 17 18 19 20 + (B1)--V (B2)--V (A1)--V (B1)--V (B2)--V + Eigenvalues -- 1.29646 1.54355 1.72504 1.87125 2.08919 + 1 1 C 1S 0.00000 0.00000 -0.04035 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.49173 0.00000 0.00000 + 3 3S 0.00000 0.00000 1.02809 0.00000 0.00000 + 4 4PX 0.08279 0.00000 0.00000 -0.22750 0.00000 + 5 4PY 0.00000 -0.01570 0.00000 0.00000 0.26035 + 6 4PZ 0.00000 0.00000 -0.07819 0.00000 0.00000 + 7 5PX 0.09281 0.00000 0.00000 -0.32323 0.00000 + 8 5PY 0.00000 1.08766 0.00000 0.00000 -0.34654 + 9 5PZ 0.00000 0.00000 -0.47710 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.21256 0.00000 0.00000 + 11 6D+1 0.86476 0.00000 0.00000 0.58023 0.00000 + 12 6D-1 0.00000 -0.37458 0.00000 0.00000 1.00349 + 13 6D+2 0.00000 0.00000 -0.77618 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 -0.53782 -0.55804 0.00000 0.41539 + 16 2S 0.00000 -0.35789 -0.12203 0.00000 -0.08627 + 17 3PX -0.24610 0.00000 0.00000 0.77373 0.00000 + 18 3PY 0.00000 -0.35731 -0.01227 0.00000 0.04373 + 19 3PZ 0.00000 -0.46475 0.46279 0.00000 -0.63649 + 20 3 H 1S 0.00000 0.53782 -0.55804 0.00000 -0.41539 + 21 2S 0.00000 0.35789 -0.12203 0.00000 0.08627 + 22 3PX -0.24610 0.00000 0.00000 0.77373 0.00000 + 23 3PY 0.00000 -0.35731 0.01227 0.00000 0.04373 + 24 3PZ 0.00000 0.46475 0.46279 0.00000 0.63649 + 21 22 23 24 + (A2)--V (A1)--V (B2)--V (A1)--V + Eigenvalues -- 2.18184 2.22830 2.75844 2.92505 + 1 1 C 1S 0.00000 0.00803 0.00000 -0.05201 + 2 2S 0.00000 0.43349 0.00000 1.10205 + 3 3S 0.00000 0.15438 0.00000 1.70714 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 1.48120 0.00000 + 6 4PZ 0.00000 -0.36083 0.00000 -0.65019 + 7 5PX 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 1.01748 0.00000 + 9 5PZ 0.00000 -0.23585 0.00000 -0.29278 + 10 6D 0 0.00000 0.62976 0.00000 -0.72418 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -1.11687 0.00000 + 13 6D+2 0.00000 0.41057 0.00000 -1.43994 + 14 6D-2 1.08161 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.09958 -1.16326 -1.42811 + 16 2S 0.00000 -0.24847 -0.63670 -0.44392 + 17 3PX -0.80656 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.67156 1.10287 0.97518 + 19 3PZ 0.00000 0.44876 -0.26963 -0.78783 + 20 3 H 1S 0.00000 0.09958 1.16326 -1.42811 + 21 2S 0.00000 -0.24847 0.63670 -0.44392 + 22 3PX 0.80656 0.00000 0.00000 0.00000 + 23 3PY 0.00000 -0.67156 1.10287 -0.97518 + 24 3PZ 0.00000 0.44876 0.26963 -0.78783 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.03536 + 2 2S -0.06801 0.17911 + 3 3S -0.09198 0.18732 0.22418 + 4 4PX 0.00000 0.00000 0.00000 0.38979 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.18424 + 6 4PZ -0.02648 0.07161 0.16685 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31370 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.06805 + 9 5PZ -0.02370 0.06286 0.12880 0.00000 0.00000 + 10 6D 0 -0.00130 0.00200 0.00435 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00406 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00969 + 13 6D+2 -0.00147 0.00163 0.00571 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.03729 0.06950 0.03534 0.00000 0.14178 + 16 2S -0.00049 0.00120 -0.01339 0.00000 0.04964 + 17 3PX 0.00000 0.00000 0.00000 0.01290 0.00000 + 18 3PY 0.00532 -0.00944 -0.00664 0.00000 -0.00747 + 19 3PZ -0.00335 0.00619 0.00776 0.00000 0.00527 + 20 3 H 1S -0.03729 0.06950 0.03534 0.00000 -0.14178 + 21 2S -0.00049 0.00120 -0.01339 0.00000 -0.04964 + 22 3PX 0.00000 0.00000 0.00000 0.01290 0.00000 + 23 3PY -0.00532 0.00944 0.00664 0.00000 -0.00747 + 24 3PZ -0.00335 0.00619 0.00776 0.00000 -0.00527 + 6 7 8 9 10 + 6 4PZ 0.33238 + 7 5PX 0.00000 0.25245 + 8 5PY 0.00000 0.00000 0.02513 + 9 5PZ 0.23339 0.00000 0.00000 0.16486 + 10 6D 0 0.00822 0.00000 0.00000 0.00579 0.00020 + 11 6D+1 0.00000 0.00327 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00358 0.00000 0.00000 + 13 6D+2 0.01384 0.00000 0.00000 0.00961 0.00034 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.09632 0.00000 0.05236 -0.06069 -0.00225 + 16 2S -0.04789 0.00000 0.01833 -0.03274 -0.00117 + 17 3PX 0.00000 0.01038 0.00000 0.00000 0.00000 + 18 3PY 0.00702 0.00000 -0.00276 0.00408 0.00016 + 19 3PZ 0.00666 0.00000 0.00194 0.00504 0.00017 + 20 3 H 1S -0.09632 0.00000 -0.05236 -0.06069 -0.00225 + 21 2S -0.04789 0.00000 -0.01833 -0.03274 -0.00117 + 22 3PX 0.00000 0.01038 0.00000 0.00000 0.00000 + 23 3PY -0.00702 0.00000 -0.00276 -0.00408 -0.00016 + 24 3PZ 0.00666 0.00000 -0.00194 0.00504 0.00017 + 11 12 13 14 15 + 11 6D+1 0.00004 + 12 6D-1 0.00000 0.00051 + 13 6D+2 0.00000 0.00000 0.00059 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 -0.00746 -0.00475 0.00000 0.18688 + 16 2S 0.00000 -0.00261 -0.00209 0.00000 0.05843 + 17 3PX 0.00013 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00039 0.00038 0.00000 -0.01384 + 19 3PZ 0.00000 -0.00028 0.00024 0.00000 0.00476 + 20 3 H 1S 0.00000 0.00746 -0.00475 0.00000 -0.03131 + 21 2S 0.00000 0.00261 -0.00209 0.00000 -0.01797 + 22 3PX 0.00013 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00000 0.00039 -0.00038 0.00000 0.00234 + 24 3PZ 0.00000 0.00028 0.00024 0.00000 -0.00335 + 16 17 18 19 20 + 16 2S 0.02109 + 17 3PX 0.00000 0.00043 + 18 3PY -0.00379 0.00000 0.00119 + 19 3PZ 0.00079 0.00000 -0.00039 0.00042 + 20 3 H 1S -0.01797 0.00000 -0.00234 -0.00335 0.18688 + 21 2S -0.00567 0.00000 0.00023 -0.00204 0.05843 + 22 3PX 0.00000 0.00043 0.00000 0.00000 0.00000 + 23 3PY -0.00023 0.00000 -0.00058 -0.00003 0.01384 + 24 3PZ -0.00204 0.00000 0.00003 0.00012 0.00476 + 21 22 23 24 + 21 2S 0.02109 + 22 3PX 0.00000 0.00043 + 23 3PY 0.00379 0.00000 0.00119 + 24 3PZ 0.00079 0.00000 0.00039 0.00042 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.02843 + 2 2S -0.05096 0.13718 + 3 3S -0.06197 0.11354 0.09436 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.18424 + 6 4PZ 0.02049 -0.04392 -0.03643 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 0.06805 + 9 5PZ 0.00982 -0.01957 -0.01624 0.00000 0.00000 + 10 6D 0 -0.00013 -0.00088 -0.00072 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 -0.00969 + 13 6D+2 0.00043 -0.00304 -0.00250 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.04708 0.09357 0.07769 0.00000 0.14178 + 16 2S -0.00677 0.01665 0.01379 0.00000 0.04964 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00585 -0.01073 -0.00892 0.00000 -0.00747 + 19 3PZ -0.00221 0.00338 0.00282 0.00000 0.00527 + 20 3 H 1S -0.04708 0.09357 0.07769 0.00000 -0.14178 + 21 2S -0.00677 0.01665 0.01379 0.00000 -0.04964 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY -0.00585 0.01073 0.00892 0.00000 -0.00747 + 24 3PZ -0.00221 0.00338 0.00282 0.00000 -0.00527 + 6 7 8 9 10 + 6 4PZ 0.01408 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.02513 + 9 5PZ 0.00627 0.00000 0.00000 0.00280 + 10 6D 0 0.00028 0.00000 0.00000 0.00012 0.00001 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00358 0.00000 0.00000 + 13 6D+2 0.00097 0.00000 0.00000 0.00043 0.00002 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.03001 0.00000 0.05236 -0.01338 -0.00059 + 16 2S -0.00533 0.00000 0.01833 -0.00238 -0.00011 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00344 0.00000 -0.00276 0.00154 0.00007 + 19 3PZ -0.00109 0.00000 0.00194 -0.00049 -0.00002 + 20 3 H 1S -0.03001 0.00000 -0.05236 -0.01338 -0.00059 + 21 2S -0.00533 0.00000 -0.01833 -0.00238 -0.00011 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY -0.00344 0.00000 -0.00276 -0.00154 -0.00007 + 24 3PZ -0.00109 0.00000 -0.00194 -0.00049 -0.00002 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00051 + 13 6D+2 0.00000 0.00000 0.00007 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 -0.00746 -0.00207 0.00000 0.17307 + 16 2S 0.00000 -0.00261 -0.00037 0.00000 0.04956 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00039 0.00024 0.00000 -0.01309 + 19 3PZ 0.00000 -0.00028 -0.00007 0.00000 0.00637 + 20 3 H 1S 0.00000 0.00746 -0.00207 0.00000 -0.04512 + 21 2S 0.00000 0.00261 -0.00037 0.00000 -0.02684 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00000 0.00039 -0.00024 0.00000 0.00159 + 24 3PZ 0.00000 0.00028 -0.00007 0.00000 -0.00173 + 16 17 18 19 20 + 16 2S 0.01540 + 17 3PX 0.00000 0.00000 + 18 3PY -0.00332 0.00000 0.00115 + 19 3PZ 0.00183 0.00000 -0.00048 0.00023 + 20 3 H 1S -0.02684 0.00000 -0.00159 -0.00173 0.17307 + 21 2S -0.01135 0.00000 0.00071 -0.00101 0.04956 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY -0.00071 0.00000 -0.00054 0.00005 0.01309 + 24 3PZ -0.00101 0.00000 -0.00005 -0.00007 0.00637 + 21 22 23 24 + 21 2S 0.01540 + 22 3PX 0.00000 0.00000 + 23 3PY 0.00332 0.00000 0.00115 + 24 3PZ 0.00183 0.00000 0.00048 0.00023 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.06379 + 2 2S -0.02453 0.31628 + 3 3S -0.02765 0.24081 0.31855 + 4 4PX 0.00000 0.00000 0.00000 0.38979 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.36849 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.16650 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.07223 + 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 -0.00455 0.05621 0.05234 0.00000 0.10404 + 16 2S -0.00066 0.00850 0.00030 0.00000 0.01909 + 17 3PX 0.00000 0.00000 0.00000 0.00293 0.00000 + 18 3PY -0.00106 0.00757 0.00350 0.00000 0.00469 + 19 3PZ -0.00022 0.00153 0.00102 0.00000 0.00243 + 20 3 H 1S -0.00455 0.05621 0.05234 0.00000 0.10404 + 21 2S -0.00066 0.00850 0.00030 0.00000 0.01909 + 22 3PX 0.00000 0.00000 0.00000 0.00293 0.00000 + 23 3PY -0.00106 0.00757 0.00350 0.00000 0.00469 + 24 3PZ -0.00022 0.00153 0.00102 0.00000 0.00243 + 6 7 8 9 10 + 6 4PZ 0.34646 + 7 5PX 0.00000 0.25245 + 8 5PY 0.00000 0.00000 0.05026 + 9 5PZ 0.12721 0.00000 0.00000 0.16765 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00021 + 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 0.01975 0.00000 0.05432 0.01637 0.00031 + 16 2S 0.00436 0.00000 0.01789 0.00730 0.00003 + 17 3PX 0.00000 0.00305 0.00000 0.00000 0.00000 + 18 3PY 0.00241 0.00000 -0.00018 0.00062 -0.00002 + 19 3PZ 0.00072 0.00000 0.00043 0.00112 -0.00004 + 20 3 H 1S 0.01975 0.00000 0.05432 0.01637 0.00031 + 21 2S 0.00436 0.00000 0.01789 0.00730 0.00003 + 22 3PX 0.00000 0.00305 0.00000 0.00000 0.00000 + 23 3PY 0.00241 0.00000 -0.00018 0.00062 -0.00002 + 24 3PZ 0.00072 0.00000 0.00043 0.00112 -0.00004 + 11 12 13 14 15 + 11 6D+1 0.00004 + 12 6D-1 0.00000 0.00102 + 13 6D+2 0.00000 0.00000 0.00066 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 0.00378 0.00203 0.00000 0.35995 + 16 2S 0.00000 0.00025 0.00014 0.00000 0.07396 + 17 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00017 0.00003 0.00000 0.00000 + 19 3PZ 0.00000 -0.00014 -0.00003 0.00000 0.00000 + 20 3 H 1S 0.00000 0.00378 0.00203 0.00000 -0.00231 + 21 2S 0.00000 0.00025 0.00014 0.00000 -0.00772 + 22 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00000 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 Wed Mar 27 13:21:56 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\C1H2(3)\LOOS\27-Mar-201 + 9\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2 + \\0,3\C\H,1,1.08097342\H,1,1.08097342,2,133.83742404\\Version=ES64L-G0 + 9RevD.01\State=3-B1\HF=-38.9214315\MP2=-39.0211611\MP3=-39.038295\PUHF + =-38.9214315\PMP2-0=-39.0211611\MP4SDQ=-39.0409118\CCSD=-39.0416363\CC + SD(T)=-39.0434354\RMSD=1.663e-09\PG=C02V [C2(C1),SGV(H2)]\\@ + + + SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL. + 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 Wed Mar 27 13:21:56 2019. diff --git a/G09/Molecules/vdz/small_core/CH2_3B1.xyz b/G09/Molecules/vdz/small_core/CH2_3B1.xyz new file mode 100644 index 0000000..f95a40a --- /dev/null +++ b/G09/Molecules/vdz/small_core/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/small_core/CH3.inp b/G09/Molecules/vdz/small_core/CH3.inp new file mode 100644 index 0000000..2f5fa5b --- /dev/null +++ b/G09/Molecules/vdz/small_core/CH3.inp @@ -0,0 +1,11 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) 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/small_core/CH3.out b/G09/Molecules/vdz/small_core/CH3.out new file mode 100644 index 0000000..57e7818 --- /dev/null +++ b/G09/Molecules/vdz/small_core/CH3.out @@ -0,0 +1,1270 @@ + 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/41747/Gau-2633.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2634. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:21:56 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 Wed Mar 27 13:21:56 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 + 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 Wed Mar 27 13:21:57 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 Wed Mar 27 13:21:57 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 Wed Mar 27 13:21:57 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 13:21:57 2019, MaxMem= 33554432 cpu: 0.1 + (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 Wed Mar 27 13:21:57 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=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 Wed Mar 27 13:21:58 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= 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 + Range of M.O.s used for correlation: 1 29 + NBasis= 29 NAE= 5 NBE= 4 NFC= 0 NFV= 0 + NROrb= 29 NOA= 5 NOB= 4 NVA= 24 NVB= 25 + Singles contribution to E2= -0.2436770479D-02 + Leave Link 801 at Wed Mar 27 13:21:58 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= 5 LenV= 33370578 + LASXX= 13921 LTotXX= 13921 LenRXX= 30335 + LTotAB= 16414 MaxLAS= 53650 LenRXY= 0 + NonZer= 44256 LenScr= 720896 LnRSAI= 53650 + LnScr1= 720896 LExtra= 0 Total= 1525777 + 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= 4 LenV= 33370578 + LASXX= 11848 LTotXX= 11848 LenRXX= 21388 + LTotAB= 9540 MaxLAS= 42920 LenRXY= 0 + NonZer= 33236 LenScr= 720896 LnRSAI= 42920 + LnScr1= 720896 LExtra= 0 Total= 1506100 + 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 = 0.6350206920D-02 E2= -0.1822752567D-01 + alpha-beta T2 = 0.3479670695D-01 E2= -0.1057001724D+00 + beta-beta T2 = 0.2341532019D-02 E2= -0.7026411366D-02 + ANorm= 0.1022223869D+01 + E2 = -0.1333908799D+00 EUMP2 = -0.39693025139337D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.39559634259D+02 E(PMP2)= -0.39693025139D+02 + Leave Link 804 at Wed Mar 27 13:21:58 2019, MaxMem= 33554432 cpu: 0.3 + (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=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= 56 + NAB= 20 NAA= 10 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + MP4(R+Q)= 0.21564363D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.6848870D-02 conv= 1.00D-05. + RLE energy= -0.1312905867 + E3= -0.19421270D-01 EROMP3= -0.39712446409D+02 + E4(SDQ)= -0.25901550D-02 ROMP4(SDQ)= -0.39715036564D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.13125534 E(Corr)= -39.690889596 + NORM(A)= 0.10214471D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.5530963D-01 conv= 1.00D-05. + RLE energy= -0.1335927827 + DE(Corr)= -0.15036559 E(CORR)= -39.709999850 Delta=-1.91D-02 + NORM(A)= 0.10222433D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.4181510D-01 conv= 1.00D-05. + RLE energy= -0.1478315727 + DE(Corr)= -0.15083936 E(CORR)= -39.710473621 Delta=-4.74D-04 + NORM(A)= 0.10279866D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 5.4082262D-02 conv= 1.00D-05. + RLE energy= -0.1557514642 + DE(Corr)= -0.15405056 E(CORR)= -39.713684824 Delta=-3.21D-03 + NORM(A)= 0.10319266D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.7485272D-03 conv= 1.00D-05. + RLE energy= -0.1568979788 + DE(Corr)= -0.15594147 E(CORR)= -39.715575732 Delta=-1.89D-03 + NORM(A)= 0.10325850D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 5.5754521D-03 conv= 1.00D-05. + RLE energy= -0.1560182237 + DE(Corr)= -0.15621777 E(CORR)= -39.715852027 Delta=-2.76D-04 + NORM(A)= 0.10321434D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.0211728D-04 conv= 1.00D-05. + RLE energy= -0.1560255324 + DE(Corr)= -0.15602240 E(CORR)= -39.715656658 Delta= 1.95D-04 + NORM(A)= 0.10321478D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 8.5105973D-05 conv= 1.00D-05. + RLE energy= -0.1560238867 + DE(Corr)= -0.15602393 E(CORR)= -39.715658193 Delta=-1.54D-06 + NORM(A)= 0.10321467D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 2.6919675D-05 conv= 1.00D-05. + RLE energy= -0.1560238049 + DE(Corr)= -0.15602373 E(CORR)= -39.715657988 Delta= 2.06D-07 + NORM(A)= 0.10321467D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 7.3617535D-06 conv= 1.00D-05. + RLE energy= -0.1560237492 + DE(Corr)= -0.15602375 E(CORR)= -39.715658013 Delta=-2.48D-08 + NORM(A)= 0.10321466D+01 + CI/CC converged in 10 iterations to DelEn=-2.48D-08 Conv= 1.00D-07 ErrA1= 7.36D-06 Conv= 1.00D-05 + Largest amplitude= 4.17D-02 + Time for triples= 14.13 seconds. + T4(CCSD)= -0.26910538D-02 + T5(CCSD)= 0.21482099D-04 + CCSD(T)= -0.39718327584D+02 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:22:30 2019, MaxMem= 33554432 cpu: 17.9 + (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') (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 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0.00000 0.01955 + 6 7 8 9 10 + (A1')--V (E')--V (E')--V (E')--V (E')--V + Eigenvalues -- 0.19454 0.26871 0.26871 0.61220 0.61220 + 1 1 C 1S -0.12799 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.11109 0.00000 0.00000 0.00000 0.00000 + 3 3S 2.19918 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 -0.29756 0.00000 -0.30197 0.00000 + 5 4PY 0.00000 0.00000 -0.29756 0.00000 -0.30197 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 -1.45840 0.00000 1.46112 0.00000 + 8 5PY 0.00000 0.00000 -1.45840 0.00000 1.46112 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 -0.02349 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 0.02460 0.00000 0.12331 + 14 6D-2 0.00000 0.02460 0.00000 0.12331 0.00000 + 15 2 H 1S -0.03283 0.00000 0.01337 0.00000 -0.77987 + 16 2S -1.04215 0.00000 2.19577 0.00000 -0.22912 + 17 3PX 0.00000 -0.00365 0.00000 0.07043 0.00000 + 18 3PY 0.01796 0.00000 -0.02775 0.00000 -0.00515 + 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S -0.03283 0.01157 -0.00668 -0.67539 0.38994 + 21 2S -1.04215 1.90159 -1.09788 -0.19843 0.11456 + 22 3PX 0.01556 -0.02172 0.01043 0.01375 0.03272 + 23 3PY -0.00898 0.01043 -0.00968 0.03272 0.05153 + 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 4 H 1S -0.03283 -0.01157 -0.00668 0.67539 0.38994 + 26 2S -1.04215 -1.90159 -1.09788 0.19843 0.11456 + 27 3PX -0.01556 -0.02172 -0.01043 0.01375 -0.03272 + 28 3PY -0.00898 -0.01043 -0.00968 -0.03272 0.05153 + 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (A2")--V (A1')--V (E')--V (E')--V (A1')--V + Eigenvalues -- 0.67213 0.69254 0.89836 0.89836 1.05695 + 1 1 C 1S 0.00000 0.08609 0.00000 0.00000 -0.01072 + 2 2S 0.00000 0.07071 0.00000 0.00000 -1.81168 + 3 3S 0.00000 -0.56201 0.00000 0.00000 4.03023 + 4 4PX 0.00000 0.00000 0.00000 -0.83390 0.00000 + 5 4PY 0.00000 0.00000 -0.83390 0.00000 0.00000 + 6 4PZ -0.99188 0.00000 0.00000 0.00000 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0.85599 1.48262 -0.96456 + 27 3PX 0.00000 -0.10183 0.15566 0.19938 -0.16424 + 28 3PY 0.00000 -0.05879 0.01964 0.15566 -0.09482 + 29 3PZ -0.05431 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (E")--V (E")--V (A2')--V (E')--V (E')--V + Eigenvalues -- 1.18614 1.18614 1.61981 1.72103 1.72103 + 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 0.00000 0.00000 0.00000 -0.00809 + 5 4PY 0.00000 0.00000 0.00000 -0.00809 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 1.17561 + 8 5PY 0.00000 0.00000 0.00000 1.17561 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 0.63159 0.00000 0.00000 0.00000 + 12 6D-1 0.63159 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 -0.50445 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 -0.50445 + 15 2 H 1S 0.00000 0.00000 0.00000 -0.74437 0.00000 + 16 2S 0.00000 0.00000 0.00000 -0.33315 0.00000 + 17 3PX 0.00000 0.00000 0.59501 0.00000 -0.56955 + 18 3PY 0.00000 0.00000 0.00000 -0.27958 0.00000 + 19 3PZ 0.40888 0.00000 0.00000 0.00000 0.00000 + 20 3 H 1S 0.00000 0.00000 0.00000 0.37218 -0.64464 + 21 2S 0.00000 0.00000 0.00000 0.16658 -0.28852 + 22 3PX 0.00000 0.00000 -0.29751 -0.12556 -0.35207 + 23 3PY 0.00000 0.00000 -0.51530 -0.49706 -0.12556 + 24 3PZ -0.20444 0.35410 0.00000 0.00000 0.00000 + 25 4 H 1S 0.00000 0.00000 0.00000 0.37218 0.64464 + 26 2S 0.00000 0.00000 0.00000 0.16658 0.28852 + 27 3PX 0.00000 0.00000 -0.29751 0.12556 -0.35207 + 28 3PY 0.00000 0.00000 0.51530 -0.49706 0.12556 + 29 3PZ -0.20444 -0.35410 0.00000 0.00000 0.00000 + 21 22 23 24 25 + (A1')--V (A2")--V (E")--V (E")--V (E')--V + Eigenvalues -- 1.75871 1.86692 2.12160 2.12160 2.39426 + 1 1 C 1S -0.05733 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.62503 0.00000 0.00000 0.00000 0.00000 + 3 3S 1.49469 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.59061 + 6 4PZ 0.00000 -0.29800 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 0.59487 + 9 5PZ 0.00000 -0.41504 0.00000 0.00000 0.00000 + 10 6D 0 -1.05056 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 1.02968 0.00000 + 12 6D-1 0.00000 0.00000 1.02968 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.72226 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.54650 0.00000 0.00000 0.00000 -0.00094 + 16 2S -0.13493 0.00000 0.00000 0.00000 -0.64540 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY -0.13978 0.00000 0.00000 0.00000 0.56291 + 19 3PZ 0.00000 0.66847 -0.90330 0.00000 0.00000 + 20 3 H 1S -0.54650 0.00000 0.00000 0.00000 0.00047 + 21 2S -0.13493 0.00000 0.00000 0.00000 0.32270 + 22 3PX -0.12106 0.00000 0.00000 0.00000 -0.61181 + 23 3PY 0.06989 0.00000 0.00000 0.00000 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+ 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 Wed Mar 27 13:22:30 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\C1H3(2)\LOOS\27-Mar-201 + 9\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) 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.,3,1 + 80.,0\\Version=ES64L-G09RevD.01\State=2-A2"\HF=-39.5596343\MP2=-39.693 + 0251\MP3=-39.7124464\PUHF=-39.5596343\PMP2-0=-39.6930251\MP4SDQ=-39.71 + 50366\CCSD=-39.715658\CCSD(T)=-39.7183276\RMSD=3.469e-09\PG=D03H [O(C1 + ),3C2(H1)]\\@ + + + TO BEHOLD HARMS OF OUR OWN HANDS DOING, + WHERE NONE BESIDE US WROUGHT, + CAUSES SHARP RUING... + + SOPHOCLES + Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:22:30 2019. diff --git a/G09/Molecules/vdz/small_core/CH3.xyz b/G09/Molecules/vdz/small_core/CH3.xyz new file mode 100644 index 0000000..0ba6f79 --- /dev/null +++ b/G09/Molecules/vdz/small_core/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/small_core/CH3Cl.inp b/G09/Molecules/vdz/small_core/CH3Cl.inp new file mode 100644 index 0000000..5d64c32 --- /dev/null +++ b/G09/Molecules/vdz/small_core/CH3Cl.inp @@ -0,0 +1,14 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) 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/small_core/CH3Cl.out b/G09/Molecules/vdz/small_core/CH3Cl.out new file mode 100644 index 0000000..1b4223a --- /dev/null +++ b/G09/Molecules/vdz/small_core/CH3Cl.out @@ -0,0 +1,2158 @@ + 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/41747/Gau-2636.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2637. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:22:31 2019, MaxMem= 0 cpu: 0.1 + (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 Wed Mar 27 13:22:31 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 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 Wed Mar 27 13:22:31 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 Wed Mar 27 13:22:31 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. + 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 Wed Mar 27 13:22:31 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 13:22:32 2019, MaxMem= 33554432 cpu: 0.1 + (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 Wed Mar 27 13:22:32 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=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 Wed Mar 27 13:22:33 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= 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 3.11D-06 + Largest core mixing into a valence orbital is 2.26D-06 + Largest valence mixing into a core orbital is 3.11D-06 + Largest core mixing into a valence orbital is 2.26D-06 + Range of M.O.s used for correlation: 2 47 + NBasis= 47 NAE= 13 NBE= 13 NFC= 1 NFV= 0 + NROrb= 46 NOA= 12 NOB= 12 NVA= 34 NVB= 34 + Singles contribution to E2= -0.2335586504D-15 + Leave Link 801 at Wed Mar 27 13:22:33 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= 12 LenV= 33324055 + LASXX= 234159 LTotXX= 234159 LenRXX= 503184 + LTotAB= 269025 MaxLAS= 584568 LenRXY= 0 + NonZer= 737343 LenScr= 1572864 LnRSAI= 584568 + LnScr1= 1441792 LExtra= 0 Total= 4102408 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 12. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 12 LenV= 33324055 + LASXX= 234159 LTotXX= 234159 LenRXX= 381558 + LTotAB= 147399 MaxLAS= 584568 LenRXY= 0 + NonZer= 615717 LenScr= 1441792 LnRSAI= 584568 + LnScr1= 1441792 LExtra= 0 Total= 3849710 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 12. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1253407041D-01 E2= -0.3505837989D-01 + alpha-beta T2 = 0.7757348327D-01 E2= -0.2237337407D+00 + beta-beta T2 = 0.1253407041D-01 E2= -0.3505837989D-01 + ANorm= 0.1050067438D+01 + E2 = -0.2938505005D+00 EUMP2 = -0.49941164665421D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.49911779615D+03 E(PMP2)= -0.49941164665D+03 + Leave Link 804 at Wed Mar 27 13:22:35 2019, MaxMem= 33554432 cpu: 1.3 + (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=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= 420 + NAB= 144 NAA= 66 NBB= 66. + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + MP4(R+Q)= 0.31395831D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.1522407D-02 conv= 1.00D-05. + RLE energy= -0.2885104858 + E3= -0.25956978D-01 EROMP3= -0.49943760363D+03 + E4(SDQ)= -0.27614910D-02 ROMP4(SDQ)= -0.49944036512D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.28841165 E(Corr)= -499.40620780 + NORM(A)= 0.10481054D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 4.1814114D-01 conv= 1.00D-05. + RLE energy= -0.2932512311 + DE(Corr)= -0.31391437 E(CORR)= -499.43171053 Delta=-2.55D-02 + NORM(A)= 0.10496918D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 3.5869723D-01 conv= 1.00D-05. + RLE energy= -0.3092989269 + DE(Corr)= -0.31513221 E(CORR)= -499.43292837 Delta=-1.22D-03 + NORM(A)= 0.10560430D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 1.7246713D-01 conv= 1.00D-05. + RLE energy= -0.3239147548 + DE(Corr)= -0.31912101 E(CORR)= -499.43691717 Delta=-3.99D-03 + NORM(A)= 0.10632002D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 1.6309612D-02 conv= 1.00D-05. + RLE energy= -0.3225674723 + DE(Corr)= -0.32309712 E(CORR)= -499.44089327 Delta=-3.98D-03 + NORM(A)= 0.10625718D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 3.9566634D-03 conv= 1.00D-05. + RLE energy= -0.3228288031 + DE(Corr)= -0.32275403 E(CORR)= -499.44055019 Delta= 3.43D-04 + NORM(A)= 0.10627211D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 5.1534348D-04 conv= 1.00D-05. + RLE energy= -0.3228269656 + DE(Corr)= -0.32282744 E(CORR)= -499.44062360 Delta=-7.34D-05 + NORM(A)= 0.10627213D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 1.3732556D-04 conv= 1.00D-05. + RLE energy= -0.3228270619 + DE(Corr)= -0.32282736 E(CORR)= -499.44062351 Delta= 8.58D-08 + NORM(A)= 0.10627211D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 3.6758852D-05 conv= 1.00D-05. + RLE energy= -0.3228269935 + DE(Corr)= -0.32282692 E(CORR)= -499.44062307 Delta= 4.38D-07 + NORM(A)= 0.10627212D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 1.2887311D-05 conv= 1.00D-05. + RLE energy= -0.3228270353 + DE(Corr)= -0.32282700 E(CORR)= -499.44062316 Delta=-8.63D-08 + NORM(A)= 0.10627212D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 3.3191668D-06 conv= 1.00D-05. + RLE energy= -0.3228270300 + DE(Corr)= -0.32282702 E(CORR)= -499.44062317 Delta=-1.59D-08 + NORM(A)= 0.10627212D+01 + CI/CC converged in 11 iterations to DelEn=-1.59D-08 Conv= 1.00D-07 ErrA1= 3.32D-06 Conv= 1.00D-05 + Largest amplitude= 4.92D-02 + Time for triples= 12.92 seconds. + T4(CCSD)= -0.75506607D-02 + T5(CCSD)= 0.18340193D-03 + CCSD(T)= -0.49944799043D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:23:28 2019, MaxMem= 33554432 cpu: 30.0 + (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) (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 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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 -0.00624 -0.00576 0.00001 0.00000 0.00026 + 34 2S -0.01020 -0.00983 -0.00024 0.00000 0.00021 + 35 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 3PY 0.00000 -0.00020 0.00001 0.00000 0.00001 + 37 3PZ -0.00010 0.00053 0.00002 0.00000 0.00001 + 38 4 H 1S -0.00156 -0.00576 0.00001 0.00020 0.00007 + 39 2S -0.00255 -0.00983 -0.00024 0.00015 0.00005 + 40 3PX -0.00002 -0.00015 0.00000 0.00000 0.00000 + 41 3PY -0.00004 -0.00005 0.00000 0.00000 0.00000 + 42 3PZ -0.00003 0.00053 0.00002 0.00001 0.00000 + 43 5 H 1S -0.00156 -0.00576 0.00001 0.00020 0.00007 + 44 2S -0.00255 -0.00983 -0.00024 0.00015 0.00005 + 45 3PX -0.00002 -0.00015 0.00000 0.00000 0.00000 + 46 3PY -0.00004 -0.00005 0.00000 0.00000 0.00000 + 47 3PZ -0.00003 0.00053 0.00002 0.00001 0.00000 + 31 32 33 34 35 + 31 8D+2 0.00001 + 32 8D-2 0.00000 0.00001 + 33 3 H 1S 0.00001 0.00000 0.37591 + 34 2S 0.00001 0.00000 0.07835 0.04206 + 35 3PX 0.00000 0.00000 0.00000 0.00000 0.00035 + 36 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4 H 1S 0.00000 0.00000 -0.00222 -0.00668 0.00032 + 39 2S 0.00000 0.00001 -0.00668 -0.00579 0.00022 + 40 3PX 0.00000 0.00000 -0.00002 -0.00014 0.00001 + 41 3PY 0.00000 0.00000 0.00062 0.00029 0.00002 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S 0.00000 0.00000 -0.00222 -0.00668 0.00032 + 44 2S 0.00000 0.00001 -0.00668 -0.00579 0.00022 + 45 3PX 0.00000 0.00000 -0.00002 -0.00014 0.00001 + 46 3PY 0.00000 0.00000 0.00062 0.00029 0.00002 + 47 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 3PY 0.00241 + 37 3PZ 0.00000 0.00035 + 38 4 H 1S 0.00028 0.00000 0.37591 + 39 2S -0.00007 0.00000 0.07835 0.04206 + 40 3PX 0.00004 0.00000 0.00000 0.00000 0.00190 + 41 3PY 0.00008 0.00000 0.00000 0.00000 0.00000 + 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5 H 1S 0.00028 0.00000 -0.00222 -0.00668 0.00060 + 44 2S -0.00007 0.00000 -0.00668 -0.00579 0.00014 + 45 3PX 0.00004 0.00000 0.00060 0.00014 0.00014 + 46 3PY 0.00008 0.00000 0.00000 0.00000 0.00000 + 47 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 3PY 0.00087 + 42 3PZ 0.00000 0.00035 + 43 5 H 1S 0.00000 0.00000 0.37591 + 44 2S 0.00000 0.00000 0.07835 0.04206 + 45 3PX 0.00000 0.00000 0.00000 0.00000 0.00190 + 46 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 + 46 3PY 0.00087 + 47 3PZ 0.00000 0.00035 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99859 0.99930 0.99930 0.00000 + 2 2S 0.66124 0.33062 0.33062 0.00000 + 3 3S 0.47835 0.23917 0.23917 0.00000 + 4 4PX 0.72505 0.36253 0.36253 0.00000 + 5 4PY 0.72505 0.36253 0.36253 0.00000 + 6 4PZ 0.50808 0.25404 0.25404 0.00000 + 7 5PX 0.33319 0.16660 0.16660 0.00000 + 8 5PY 0.33319 0.16660 0.16660 0.00000 + 9 5PZ 0.22641 0.11320 0.11320 0.00000 + 10 6D 0 0.02441 0.01220 0.01220 0.00000 + 11 6D+1 0.01278 0.00639 0.00639 0.00000 + 12 6D-1 0.01278 0.00639 0.00639 0.00000 + 13 6D+2 0.00998 0.00499 0.00499 0.00000 + 14 6D-2 0.00998 0.00499 0.00499 0.00000 + 15 2 Cl 1S 2.00010 1.00005 1.00005 0.00000 + 16 2S 2.00622 1.00311 1.00311 0.00000 + 17 3S 0.92835 0.46417 0.46417 0.00000 + 18 4S 1.00377 0.50189 0.50189 0.00000 + 19 5PX 2.00027 1.00014 1.00014 0.00000 + 20 5PY 2.00027 1.00014 1.00014 0.00000 + 21 5PZ 1.99938 0.99969 0.99969 0.00000 + 22 6PX 1.11597 0.55798 0.55798 0.00000 + 23 6PY 1.11597 0.55798 0.55798 0.00000 + 24 6PZ 0.79727 0.39864 0.39864 0.00000 + 25 7PX 0.86446 0.43223 0.43223 0.00000 + 26 7PY 0.86446 0.43223 0.43223 0.00000 + 27 7PZ 0.46631 0.23316 0.23316 0.00000 + 28 8D 0 0.02602 0.01301 0.01301 0.00000 + 29 8D+1 0.00520 0.00260 0.00260 0.00000 + 30 8D-1 0.00520 0.00260 0.00260 0.00000 + 31 8D+2 0.00003 0.00002 0.00002 0.00000 + 32 8D-2 0.00003 0.00002 0.00002 0.00000 + 33 3 H 1S 0.74737 0.37369 0.37369 0.00000 + 34 2S 0.13530 0.06765 0.06765 0.00000 + 35 3PX 0.00537 0.00269 0.00269 0.00000 + 36 3PY 0.02108 0.01054 0.01054 0.00000 + 37 3PZ 0.00476 0.00238 0.00238 0.00000 + 38 4 H 1S 0.74737 0.37369 0.37369 0.00000 + 39 2S 0.13530 0.06765 0.06765 0.00000 + 40 3PX 0.01715 0.00858 0.00858 0.00000 + 41 3PY 0.00930 0.00465 0.00465 0.00000 + 42 3PZ 0.00476 0.00238 0.00238 0.00000 + 43 5 H 1S 0.74737 0.37369 0.37369 0.00000 + 44 2S 0.13530 0.06765 0.06765 0.00000 + 45 3PX 0.01715 0.00858 0.00858 0.00000 + 46 3PY 0.00930 0.00465 0.00465 0.00000 + 47 3PZ 0.00476 0.00238 0.00238 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 + 1 C 4.573452 0.244774 0.413614 0.413614 0.413614 + 2 Cl 0.244774 17.068611 -0.038032 -0.038032 -0.038032 + 3 H 0.413614 -0.038032 0.577779 -0.019740 -0.019740 + 4 H 0.413614 -0.038032 -0.019740 0.577779 -0.019740 + 5 H 0.413614 -0.038032 -0.019740 -0.019740 0.577779 + 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 -0.059067 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 Wed Mar 27 13:23:29 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\C1H3Cl1\LOOS\27-Mar-201 + 9\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) 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=ES + 64L-G09RevD.01\State=1-A1\HF=-499.1177962\MP2=-499.4116467\MP3=-499.43 + 76036\PUHF=-499.1177962\PMP2-0=-499.4116467\MP4SDQ=-499.4403651\CCSD=- + 499.4406232\CCSD(T)=-499.4479904\RMSD=4.628e-09\PG=C03V [C3(C1Cl1),3SG + V(H1)]\\@ + + + "A LITTLE BIT GOES A LONG WAY" + R.S. MULLIKEN AS QUOTED BY K. RUEDENBERG + Job cpu time: 0 days 0 hours 0 minutes 33.9 seconds. + File lengths (MBytes): RWF= 74 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:23:29 2019. diff --git a/G09/Molecules/vdz/small_core/CH3Cl.xyz b/G09/Molecules/vdz/small_core/CH3Cl.xyz new file mode 100644 index 0000000..388aac6 --- /dev/null +++ b/G09/Molecules/vdz/small_core/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/small_core/CH3SH.inp b/G09/Molecules/vdz/small_core/CH3SH.inp new file mode 100644 index 0000000..d8a731b --- /dev/null +++ b/G09/Molecules/vdz/small_core/CH3SH.inp @@ -0,0 +1,21 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) 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/small_core/CH3SH.out b/G09/Molecules/vdz/small_core/CH3SH.out new file mode 100644 index 0000000..883cdce --- /dev/null +++ b/G09/Molecules/vdz/small_core/CH3SH.out @@ -0,0 +1,2480 @@ + 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/41747/Gau-2639.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2640. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:23:29 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 + 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 13:23:29 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 + 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 13:23:29 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: 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 Wed Mar 27 13:23:30 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 Wed Mar 27 13:23:30 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 13:23:30 2019, MaxMem= 33554432 cpu: 0.1 + (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 Wed Mar 27 13:23:30 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=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 Wed Mar 27 13:23:31 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= 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 7.05D-06 + Largest core mixing into a valence orbital is 5.59D-06 + Largest valence mixing into a core orbital is 7.05D-06 + Largest core mixing into a valence orbital is 5.59D-06 + Range of M.O.s used for correlation: 2 52 + NBasis= 52 NAE= 13 NBE= 13 NFC= 1 NFV= 0 + NROrb= 51 NOA= 12 NOB= 12 NVA= 39 NVB= 39 + Singles contribution to E2= -0.7149808938D-15 + Leave Link 801 at Wed Mar 27 13:23:32 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= 12 LenV= 33310826 + LASXX= 330396 LTotXX= 330396 LenRXX= 702900 + LTotAB= 372504 MaxLAS= 793764 LenRXY= 0 + NonZer= 1033296 LenScr= 2162688 LnRSAI= 793764 + LnScr1= 1769472 LExtra= 0 Total= 5428824 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 12. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 12 LenV= 33310826 + LASXX= 330396 LTotXX= 330396 LenRXX= 548640 + LTotAB= 218244 MaxLAS= 793764 LenRXY= 0 + NonZer= 879036 LenScr= 1966080 LnRSAI= 793764 + LnScr1= 1769472 LExtra= 0 Total= 5077956 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 12. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1285194280D-01 E2= -0.3333144685D-01 + alpha-beta T2 = 0.8494013442D-01 E2= -0.2291315073D+00 + beta-beta T2 = 0.1285194280D-01 E2= -0.3333144685D-01 + ANorm= 0.1053870969D+01 + E2 = -0.2957944010D+00 EUMP2 = -0.43802132883054D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.43772553443D+03 E(PMP2)= -0.43802132883D+03 + Leave Link 804 at Wed Mar 27 13:23:34 2019, MaxMem= 33554432 cpu: 1.7 + (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=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= 420 + NAB= 144 NAA= 66 NBB= 66. + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + MP4(R+Q)= 0.36190930D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.2003796D-02 conv= 1.00D-05. + RLE energy= -0.2899247905 + E3= -0.30202488D-01 EROMP3= -0.43805153132D+03 + E4(SDQ)= -0.35972728D-02 ROMP4(SDQ)= -0.43805512859D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.28980596 E(Corr)= -438.01534039 + NORM(A)= 0.10515259D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 4.7075662D-01 conv= 1.00D-05. + RLE energy= -0.2953255309 + DE(Corr)= -0.31947188 E(CORR)= -438.04500631 Delta=-2.97D-02 + NORM(A)= 0.10534959D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 4.0670371D-01 conv= 1.00D-05. + RLE energy= -0.3156310326 + DE(Corr)= -0.32085987 E(CORR)= -438.04639430 Delta=-1.39D-03 + NORM(A)= 0.10622724D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 1.7741332D-01 conv= 1.00D-05. + RLE energy= -0.3299461461 + DE(Corr)= -0.32601384 E(CORR)= -438.05154827 Delta=-5.15D-03 + NORM(A)= 0.10699014D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 8.3837231D-03 conv= 1.00D-05. + RLE energy= -0.3299067711 + DE(Corr)= -0.32996393 E(CORR)= -438.05549836 Delta=-3.95D-03 + NORM(A)= 0.10699408D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 2.5215603D-03 conv= 1.00D-05. + RLE energy= -0.3299851660 + DE(Corr)= -0.32995991 E(CORR)= -438.05549434 Delta= 4.02D-06 + NORM(A)= 0.10699965D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 5.9902445D-04 conv= 1.00D-05. + RLE energy= -0.3299846788 + DE(Corr)= -0.32998436 E(CORR)= -438.05551879 Delta=-2.45D-05 + NORM(A)= 0.10699978D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 1.7170538D-04 conv= 1.00D-05. + RLE energy= -0.3299845962 + DE(Corr)= -0.32998492 E(CORR)= -438.05551935 Delta=-5.51D-07 + NORM(A)= 0.10699975D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 5.6285572D-05 conv= 1.00D-05. + RLE energy= -0.3299841304 + DE(Corr)= -0.32998433 E(CORR)= -438.05551876 Delta= 5.84D-07 + NORM(A)= 0.10699975D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 2.3806727D-05 conv= 1.00D-05. + RLE energy= -0.3299844188 + DE(Corr)= -0.32998436 E(CORR)= -438.05551879 Delta=-2.75D-08 + NORM(A)= 0.10699977D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 6.1958315D-06 conv= 1.00D-05. + RLE energy= -0.3299844486 + DE(Corr)= -0.32998442 E(CORR)= -438.05551885 Delta=-6.46D-08 + NORM(A)= 0.10699978D+01 + CI/CC converged in 11 iterations to DelEn=-6.46D-08 Conv= 1.00D-07 ErrA1= 6.20D-06 Conv= 1.00D-05 + Largest amplitude= 3.79D-02 + Time for triples= 20.18 seconds. + T4(CCSD)= -0.86625317D-02 + T5(CCSD)= 0.17431197D-03 + CCSD(T)= -0.43806400707D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:24:41 2019, MaxMem= 33554432 cpu: 43.6 + (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 -- -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 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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 Wed Mar 27 13:24:41 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\C1H4S1\LOOS\27-Mar-2019 + \0\\#p ROCCSD(T,FreezeInnerNobleGasCore) 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,1,1.09069821,5,55.21 + 415843,2,90.,0\H,1,1.09069821,5,55.21415843,2,-90.,0\\Version=ES64L-G0 + 9RevD.01\State=1-A'\HF=-437.7255344\MP2=-438.0213288\MP3=-438.0515313\ + PUHF=-437.7255344\PMP2-0=-438.0213288\MP4SDQ=-438.0551286\CCSD=-438.05 + 55189\CCSD(T)=-438.0640071\RMSD=6.123e-09\PG=CS [SG(C1H2S1),X(H2)]\\@ + + + SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED + YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO + NOTHING AND SUCCEEDED. + + -- FROM THE BACK OF A SUGAR PACKET + Job cpu time: 0 days 0 hours 0 minutes 48.4 seconds. + File lengths (MBytes): RWF= 84 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:24:41 2019. diff --git a/G09/Molecules/vdz/small_core/CH3SH.xyz b/G09/Molecules/vdz/small_core/CH3SH.xyz new file mode 100644 index 0000000..65caa4b --- /dev/null +++ b/G09/Molecules/vdz/small_core/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/small_core/CH4.inp b/G09/Molecules/vdz/small_core/CH4.inp new file mode 100644 index 0000000..b664661 --- /dev/null +++ b/G09/Molecules/vdz/small_core/CH4.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) 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/small_core/CH4.out b/G09/Molecules/vdz/small_core/CH4.out new file mode 100644 index 0000000..1a7909b --- /dev/null +++ b/G09/Molecules/vdz/small_core/CH4.out @@ -0,0 +1,1461 @@ + 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/41747/Gau-2644.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2645. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:24:42 2019, MaxMem= 0 cpu: 0.1 + (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 Wed Mar 27 13:24:42 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 + 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 Wed Mar 27 13:24:42 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: 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 Wed Mar 27 13:24:42 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 Wed Mar 27 13:24:43 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 13:24:43 2019, MaxMem= 33554432 cpu: 0.1 + (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 Wed Mar 27 13:24:43 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=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 Wed Mar 27 13:24:43 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= 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 + Range of M.O.s used for correlation: 1 34 + NBasis= 34 NAE= 5 NBE= 5 NFC= 0 NFV= 0 + NROrb= 34 NOA= 5 NOB= 5 NVA= 29 NVB= 29 + Singles contribution to E2= -0.1364850623D-16 + Leave Link 801 at Wed Mar 27 13:24:44 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= 5 LenV= 33362439 + LASXX= 21380 LTotXX= 21380 LenRXX= 45237 + LTotAB= 23857 MaxLAS= 48960 LenRXY= 0 + NonZer= 66617 LenScr= 720896 LnRSAI= 48960 + LnScr1= 720896 LExtra= 0 Total= 1535989 + 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= 33362439 + LASXX= 21380 LTotXX= 21380 LenRXX= 38825 + LTotAB= 17445 MaxLAS= 48960 LenRXY= 0 + NonZer= 60205 LenScr= 720896 LnRSAI= 48960 + LnScr1= 720896 LExtra= 0 Total= 1529577 + 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 = 0.5347389559D-02 E2= -0.1558547791D-01 + alpha-beta T2 = 0.4388844901D-01 E2= -0.1330323101D+00 + beta-beta T2 = 0.5347389559D-02 E2= -0.1558547791D-01 + ANorm= 0.1026929028D+01 + E2 = -0.1642032659D+00 EUMP2 = -0.40362912132497D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.40198708867D+02 E(PMP2)= -0.40362912132D+02 + Leave Link 804 at Wed Mar 27 13:24:44 2019, MaxMem= 33554432 cpu: 0.3 + (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=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= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.22811991D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.2276680D-02 conv= 1.00D-05. + RLE energy= -0.1615976163 + E3= -0.20164327D-01 EROMP3= -0.40383076459D+02 + E4(SDQ)= -0.27711684D-02 ROMP4(SDQ)= -0.40385847628D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.16155560 E(Corr)= -40.360264469 + NORM(A)= 0.10260128D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.9249603D-01 conv= 1.00D-05. + RLE energy= -0.1641180774 + DE(Corr)= -0.18138633 E(CORR)= -40.380095198 Delta=-1.98D-02 + NORM(A)= 0.10268500D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.7497830D-01 conv= 1.00D-05. + RLE energy= -0.1809632145 + DE(Corr)= -0.18195013 E(CORR)= -40.380658998 Delta=-5.64D-04 + NORM(A)= 0.10334342D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 5.3121395D-02 conv= 1.00D-05. + RLE energy= -0.1879595255 + DE(Corr)= -0.18587733 E(CORR)= -40.384586193 Delta=-3.93D-03 + NORM(A)= 0.10367871D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.8642155D-03 conv= 1.00D-05. + RLE energy= -0.1881444063 + DE(Corr)= -0.18763991 E(CORR)= -40.386348778 Delta=-1.76D-03 + NORM(A)= 0.10368951D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.3856065D-03 conv= 1.00D-05. + RLE energy= -0.1875491362 + DE(Corr)= -0.18768933 E(CORR)= -40.386398200 Delta=-4.94D-05 + NORM(A)= 0.10366097D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.1658410D-04 conv= 1.00D-05. + RLE energy= -0.1875518473 + DE(Corr)= -0.18755081 E(CORR)= -40.386259677 Delta= 1.39D-04 + NORM(A)= 0.10366109D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.0279159D-05 conv= 1.00D-05. + RLE energy= -0.1875513270 + DE(Corr)= -0.18755139 E(CORR)= -40.386260256 Delta=-5.79D-07 + NORM(A)= 0.10366107D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.6281876D-06 conv= 1.00D-05. + RLE energy= -0.1875513107 + DE(Corr)= -0.18755130 E(CORR)= -40.386260167 Delta= 8.91D-08 + NORM(A)= 0.10366107D+01 + CI/CC converged in 9 iterations to DelEn= 8.91D-08 Conv= 1.00D-07 ErrA1= 3.63D-06 Conv= 1.00D-05 + Largest amplitude= 2.52D-02 + Time for triples= 32.70 seconds. + T4(CCSD)= -0.38470612D-02 + T5(CCSD)= 0.10165057D-03 + CCSD(T)= -0.40390005577D+02 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:25:50 2019, MaxMem= 33554432 cpu: 36.1 + (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) (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 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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 Wed Mar 27 13:25:50 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\C1H4\LOOS\27-Mar-2019\0 + \\#p ROCCSD(T,FreezeInnerNobleGasCore) 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,1,1.09185419,2,109.47122063,3,109.4712206 + 3,-1\\Version=ES64L-G09RevD.01\State=1-A1\HF=-40.1987089\MP2=-40.36291 + 21\MP3=-40.3830765\PUHF=-40.1987089\PMP2-0=-40.3629121\MP4SDQ=-40.3858 + 476\CCSD=-40.3862602\CCSD(T)=-40.3900056\RMSD=4.481e-09\PG=TD [O(C1),4 + C3(H1)]\\@ + + + LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL + DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING + OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED + BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW + THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT + BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES + THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS + PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH + BETWEEN RIPE AND UNRIPE FRUIT. + + -- KEKULE, 1890 + Job cpu time: 0 days 0 hours 0 minutes 38.2 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:25:50 2019. diff --git a/G09/Molecules/vdz/small_core/CH4.xyz b/G09/Molecules/vdz/small_core/CH4.xyz new file mode 100644 index 0000000..3895f06 --- /dev/null +++ b/G09/Molecules/vdz/small_core/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/small_core/CH4O.inp b/G09/Molecules/vdz/small_core/CH4O.inp new file mode 100644 index 0000000..8531a49 --- /dev/null +++ b/G09/Molecules/vdz/small_core/CH4O.inp @@ -0,0 +1,21 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) 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/small_core/CH4O.out b/G09/Molecules/vdz/small_core/CH4O.out new file mode 100644 index 0000000..cbb579f --- /dev/null +++ b/G09/Molecules/vdz/small_core/CH4O.out @@ -0,0 +1,2219 @@ + 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/41747/Gau-2650.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2651. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:25:51 2019, MaxMem= 0 cpu: 0.1 + (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 13:25:51 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 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 13:25:51 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: 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 Wed Mar 27 13:25:51 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. + 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 Wed Mar 27 13:25:51 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 13:25:52 2019, MaxMem= 33554432 cpu: 0.1 + (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 Wed Mar 27 13:25:52 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=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 Wed Mar 27 13:25:53 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= 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 + Range of M.O.s used for correlation: 1 48 + NBasis= 48 NAE= 9 NBE= 9 NFC= 0 NFV= 0 + NROrb= 48 NOA= 9 NOB= 9 NVA= 39 NVB= 39 + Singles contribution to E2= -0.1369145008D-15 + Leave Link 801 at Wed Mar 27 13:25:53 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= 4 MOrb= 9 LenV= 33332702 + LASXX= 216405 LTotXX= 216405 LenRXX= 456879 + LTotAB= 240474 MaxLAS= 476928 LenRXY= 0 + NonZer= 673284 LenScr= 1441792 LnRSAI= 476928 + LnScr1= 1310720 LExtra= 0 Total= 3686319 + 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= 33332702 + LASXX= 216405 LTotXX= 216405 LenRXX= 375109 + LTotAB= 158704 MaxLAS= 476928 LenRXY= 0 + NonZer= 591514 LenScr= 1441792 LnRSAI= 476928 + LnScr1= 1310720 LExtra= 0 Total= 3604549 + 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 = 0.1140161350D-01 E2= -0.4077721055D-01 + alpha-beta T2 = 0.7425576715D-01 E2= -0.2621051201D+00 + beta-beta T2 = 0.1140161350D-01 E2= -0.4077721055D-01 + ANorm= 0.1047405840D+01 + E2 = -0.3436595412D+00 EUMP2 = -0.11539277659299D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.11504911705D+03 E(PMP2)= -0.11539277659D+03 + Leave Link 804 at Wed Mar 27 13:25:54 2019, MaxMem= 33554432 cpu: 0.9 + (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=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= 234 + NAB= 81 NAA= 36 NBB= 36. + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + MP4(R+Q)= 0.23938701D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.5935508D-02 conv= 1.00D-05. + RLE energy= -0.3390476436 + E3= -0.19264070D-01 EROMP3= -0.11541204066D+03 + E4(SDQ)= -0.48505201D-02 ROMP4(SDQ)= -0.11541689118D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.33898491 E(Corr)= -115.38810196 + NORM(A)= 0.10459887D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 4.2657867D-01 conv= 1.00D-05. + RLE energy= -0.3416618523 + DE(Corr)= -0.35779675 E(CORR)= -115.40691381 Delta=-1.88D-02 + NORM(A)= 0.10467362D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 3.8059371D-01 conv= 1.00D-05. + RLE energy= -0.3565807813 + DE(Corr)= -0.35887841 E(CORR)= -115.40799546 Delta=-1.08D-03 + NORM(A)= 0.10521221D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.7716620D-01 conv= 1.00D-05. + RLE energy= -0.3760480184 + DE(Corr)= -0.36383310 E(CORR)= -115.41295015 Delta=-4.95D-03 + NORM(A)= 0.10618400D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.1700704D-01 conv= 1.00D-05. + RLE energy= -0.3673857034 + DE(Corr)= -0.37095949 E(CORR)= -115.42007654 Delta=-7.13D-03 + NORM(A)= 0.10573104D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.2084633D-02 conv= 1.00D-05. + RLE energy= -0.3681612464 + DE(Corr)= -0.36787089 E(CORR)= -115.41698794 Delta= 3.09D-03 + NORM(A)= 0.10577219D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 8.1105886D-04 conv= 1.00D-05. + RLE energy= -0.3681572450 + DE(Corr)= -0.36815890 E(CORR)= -115.41727595 Delta=-2.88D-04 + NORM(A)= 0.10577231D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 2.7850175D-04 conv= 1.00D-05. + RLE energy= -0.3681572396 + DE(Corr)= -0.36815826 E(CORR)= -115.41727531 Delta= 6.40D-07 + NORM(A)= 0.10577232D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 9.0565793D-05 conv= 1.00D-05. + RLE energy= -0.3681571853 + DE(Corr)= -0.36815686 E(CORR)= -115.41727391 Delta= 1.40D-06 + NORM(A)= 0.10577238D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 3.4746522D-05 conv= 1.00D-05. + RLE energy= -0.3681571652 + DE(Corr)= -0.36815718 E(CORR)= -115.41727424 Delta=-3.29D-07 + NORM(A)= 0.10577239D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.2384577D-05 conv= 1.00D-05. + RLE energy= -0.3681571899 + DE(Corr)= -0.36815715 E(CORR)= -115.41727420 Delta= 3.39D-08 + NORM(A)= 0.10577239D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 3.5232971D-06 conv= 1.00D-05. + RLE energy= -0.3681572010 + DE(Corr)= -0.36815720 E(CORR)= -115.41727425 Delta=-4.63D-08 + NORM(A)= 0.10577239D+01 + CI/CC converged in 12 iterations to DelEn=-4.63D-08 Conv= 1.00D-07 ErrA1= 3.52D-06 Conv= 1.00D-05 + Largest amplitude= 2.63D-02 + Time for triples= 13.16 seconds. + T4(CCSD)= -0.81165877D-02 + T5(CCSD)= 0.29349547D-03 + CCSD(T)= -0.11542509734D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:26:42 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 (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 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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 Wed Mar 27 13:26:42 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\C1H4O1\LOOS\27-Mar-2019 + \0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\ + \0,1\C\O,1,1.41526798\H,1,1.09348232,2,106.94071399\H,2,0.96129158,1,1 + 07.8511363,3,180.,0\X,1,1.,2,131.31510075,3,180.,0\H,1,1.10037418,5,54 + .13726394,2,90.,0\H,1,1.10037418,5,54.13726394,2,-90.,0\\Version=ES64L + -G09RevD.01\State=1-A'\HF=-115.0491171\MP2=-115.3927766\MP3=-115.41204 + 07\PUHF=-115.0491171\PMP2-0=-115.3927766\MP4SDQ=-115.4168912\CCSD=-115 + .4172742\CCSD(T)=-115.4250973\RMSD=2.683e-09\PG=CS [SG(C1H2O1),X(H2)]\ + \@ + + + DEPRESSION IS WAITING FOR YOUR SHIP TO COME IN, + AND FINDING OUT IT'S THE TITANIC. + Job cpu time: 0 days 0 hours 0 minutes 32.8 seconds. + File lengths (MBytes): RWF= 71 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:26:42 2019. diff --git a/G09/Molecules/vdz/small_core/CH4O.xyz b/G09/Molecules/vdz/small_core/CH4O.xyz new file mode 100644 index 0000000..f43b194 --- /dev/null +++ b/G09/Molecules/vdz/small_core/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/small_core/CN.inp b/G09/Molecules/vdz/small_core/CN.inp new file mode 100644 index 0000000..b90df08 --- /dev/null +++ b/G09/Molecules/vdz/small_core/CN.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint + +G2 + +0,2 +C +N,1,R + +R=1.16945125 diff --git a/G09/Molecules/vdz/small_core/CN.out b/G09/Molecules/vdz/small_core/CN.out new file mode 100644 index 0000000..9144564 --- /dev/null +++ b/G09/Molecules/vdz/small_core/CN.out @@ -0,0 +1,1391 @@ + 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/41747/Gau-2655.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2656. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:26:43 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 Wed Mar 27 13:26:43 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 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 Wed Mar 27 13:26:43 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 Wed Mar 27 13:26:43 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= 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 Wed Mar 27 13:26:44 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 13:26:44 2019, MaxMem= 33554432 cpu: 0.1 + (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 Wed Mar 27 13:26:44 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=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 Wed Mar 27 13:26:44 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 + Range of M.O.s used for correlation: 1 28 + NBasis= 28 NAE= 7 NBE= 6 NFC= 0 NFV= 0 + NROrb= 28 NOA= 7 NOB= 6 NVA= 21 NVB= 22 + Singles contribution to E2= -0.2553405306D-02 + Leave Link 801 at Wed Mar 27 13:26:45 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= 33370709 + LASXX= 16151 LTotXX= 16151 LenRXX= 16151 + LTotAB= 20016 MaxLAS= 91140 LenRXY= 91140 + NonZer= 99372 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 828187 + 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= 33370709 + LASXX= 14359 LTotXX= 14359 LenRXX= 78120 + LTotAB= 9613 MaxLAS= 78120 LenRXY= 9613 + NonZer= 85176 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 808629 + 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 = 0.1500755783D-01 E2= -0.3887439980D-01 + alpha-beta T2 = 0.8074228947D-01 E2= -0.1975173312D+00 + beta-beta T2 = 0.1455078453D-01 E2= -0.3389539477D-01 + ANorm= 0.1054810024D+01 + E2 = -0.2728405311D+00 EUMP2 = -0.92469273262514D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.92196432731D+02 E(PMP2)= -0.92469273263D+02 + Leave Link 804 at Wed Mar 27 13:26:45 2019, MaxMem= 33554432 cpu: 0.3 + (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=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= 120 + NAB= 42 NAA= 21 NBB= 15. + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + MP4(R+Q)= 0.22913162D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.5021330D-02 conv= 1.00D-05. + RLE energy= -0.2669713845 + E3= 0.35687404D-02 EROMP3= -0.92465704522D+02 + E4(SDQ)= -0.12036862D-01 ROMP4(SDQ)= -0.92477741384D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.26683818 E(Corr)= -92.463270910 + NORM(A)= 0.10519151D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 3.7906245D-01 conv= 1.00D-05. + RLE energy= -0.2662861215 + DE(Corr)= -0.26281064 E(CORR)= -92.459243374 Delta= 4.03D-03 + NORM(A)= 0.10516117D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 3.2053877D-01 conv= 1.00D-05. + RLE energy= -0.2735066359 + DE(Corr)= -0.26519148 E(CORR)= -92.461624211 Delta=-2.38D-03 + NORM(A)= 0.10581506D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 1.7672466D-01 conv= 1.00D-05. + RLE energy= -0.3009928277 + DE(Corr)= -0.27213703 E(CORR)= -92.468569761 Delta=-6.95D-03 + NORM(A)= 0.11562785D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 4.9235612D-01 conv= 1.00D-05. + RLE energy= -0.2857116826 + DE(Corr)= -0.30683352 E(CORR)= -92.503266252 Delta=-3.47D-02 + NORM(A)= 0.10905982D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 5.5511708D-02 conv= 1.00D-05. + RLE energy= -0.2836195724 + DE(Corr)= -0.28539041 E(CORR)= -92.481823138 Delta= 2.14D-02 + NORM(A)= 0.10886910D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 1.4319259D-02 conv= 1.00D-05. + RLE energy= -0.2837305734 + DE(Corr)= -0.28352029 E(CORR)= -92.479953018 Delta= 1.87D-03 + NORM(A)= 0.10930400D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 1.0104246D-02 conv= 1.00D-05. + RLE energy= -0.2837533469 + DE(Corr)= -0.28394063 E(CORR)= -92.480373358 Delta=-4.20D-04 + NORM(A)= 0.10926824D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 3.8547258D-03 conv= 1.00D-05. + RLE energy= -0.2837587997 + DE(Corr)= -0.28373054 E(CORR)= -92.480163272 Delta= 2.10D-04 + NORM(A)= 0.10930974D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 2.2247368D-03 conv= 1.00D-05. + RLE energy= -0.2837344386 + DE(Corr)= -0.28375732 E(CORR)= -92.480190048 Delta=-2.68D-05 + NORM(A)= 0.10930160D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 1.0245170D-03 conv= 1.00D-05. + RLE energy= -0.2837743894 + DE(Corr)= -0.28374227 E(CORR)= -92.480175001 Delta= 1.50D-05 + NORM(A)= 0.10931790D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 3.4512007D-04 conv= 1.00D-05. + RLE energy= -0.2837584915 + DE(Corr)= -0.28376022 E(CORR)= -92.480192953 Delta=-1.80D-05 + NORM(A)= 0.10931921D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 1.9171035D-04 conv= 1.00D-05. + RLE energy= -0.2837650965 + DE(Corr)= -0.28376385 E(CORR)= -92.480196578 Delta=-3.63D-06 + NORM(A)= 0.10931935D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 1.0606137D-04 conv= 1.00D-05. + RLE energy= -0.2837597477 + DE(Corr)= -0.28376095 E(CORR)= -92.480193683 Delta= 2.90D-06 + NORM(A)= 0.10931863D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 3.6137959D-05 conv= 1.00D-05. + RLE energy= -0.2837597752 + DE(Corr)= -0.28376062 E(CORR)= -92.480193350 Delta= 3.33D-07 + NORM(A)= 0.10931823D+01 + Iteration Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 1.3134786D-05 conv= 1.00D-05. + RLE energy= -0.2837599677 + DE(Corr)= -0.28375991 E(CORR)= -92.480192639 Delta= 7.11D-07 + NORM(A)= 0.10931824D+01 + Iteration Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 4.7080610D-06 conv= 1.00D-05. + RLE energy= -0.2837599576 + DE(Corr)= -0.28375999 E(CORR)= -92.480192724 Delta=-8.52D-08 + NORM(A)= 0.10931818D+01 + CI/CC converged in 17 iterations to DelEn=-8.52D-08 Conv= 1.00D-07 ErrA1= 4.71D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + BB 4 7 -0.219879D+00 + ABAB 7 6 8 8 -0.102360D+00 + ABAB 6 5 9 9 -0.102360D+00 + Largest amplitude= 2.20D-01 + Time for triples= 13.54 seconds. + T4(CCSD)= -0.17533530D-01 + T5(CCSD)= 0.36998297D-02 + CCSD(T)= -0.92494026424D+02 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:27:23 2019, MaxMem= 33554432 cpu: 18.2 + (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) + 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 -0.58527 + Alpha occ. eigenvalues -- -0.51978 -0.51978 + Alpha virt. eigenvalues -- 0.15761 0.15761 0.37264 0.64623 0.64623 + Alpha virt. eigenvalues -- 0.65068 0.86519 1.02212 1.03264 1.03264 + Alpha virt. eigenvalues -- 1.30259 1.30259 1.47862 1.47862 1.55823 + Alpha virt. eigenvalues -- 2.16062 2.16062 2.23881 2.67206 2.67206 + Alpha virt. eigenvalues -- 3.09578 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -15.63678 -11.37285 -1.26860 -0.72547 -0.58527 + 1 1 C 1S 0.00008 0.99735 -0.13688 0.11132 0.00000 + 2 2S -0.00055 0.01502 0.28029 -0.26870 0.00000 + 3 3S 0.00322 -0.00427 0.13145 -0.14212 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.40747 + 6 4PZ -0.00088 -0.00008 0.21709 -0.09106 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.23331 + 9 5PZ 0.00160 0.00013 0.01867 0.03436 0.00000 + 10 6D 0 -0.00079 0.00046 0.02873 -0.00054 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 0.04640 + 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 0.99740 -0.00090 -0.18026 -0.12289 0.00000 + 16 2S 0.01591 -0.00012 0.37453 0.28003 0.00000 + 17 3S -0.00618 0.00133 0.28072 0.43228 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.43852 + 20 4PZ -0.00260 -0.00063 -0.17629 0.44847 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.27884 + 23 5PZ 0.00193 -0.00025 -0.03383 0.26838 0.00000 + 24 6D 0 0.00080 0.00065 0.02338 -0.02604 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 -0.03977 + 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 -- -0.51978 -0.51978 0.15761 0.15761 0.37264 + 1 1 C 1S 0.00000 0.11914 0.00000 0.00000 0.04299 + 2 2S 0.00000 -0.30200 0.00000 0.00000 -0.01015 + 3 3S 0.00000 -0.48074 0.00000 0.00000 -2.55648 + 4 4PX 0.40747 0.00000 0.38791 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.38791 0.00000 + 6 4PZ 0.00000 0.52831 0.00000 0.00000 0.03955 + 7 5PX 0.23331 0.00000 0.76157 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.76157 0.00000 + 9 5PZ 0.00000 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13 14 15 + V V V V V + Eigenvalues -- 0.64623 0.64623 0.65068 0.86519 1.02212 + 1 1 C 1S 0.00000 0.00000 0.03577 0.00942 0.00000 + 2 2S 0.00000 0.00000 -1.15250 1.01003 0.00000 + 3 3S 0.00000 0.00000 2.03408 0.50261 0.00000 + 4 4PX -0.99147 0.00000 0.00000 0.00000 0.19360 + 5 4PY 0.00000 -0.99147 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.64594 0.47264 0.00000 + 7 5PX 1.05390 0.00000 0.00000 0.00000 -0.67375 + 8 5PY 0.00000 1.05390 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 -0.08126 0.16259 0.00000 + 10 6D 0 0.00000 0.00000 -0.04271 0.05881 0.00000 + 11 6D+1 -0.01960 0.00000 0.00000 0.00000 -0.27098 + 12 6D-1 0.00000 -0.01960 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 0.00000 0.04380 0.07270 0.00000 + 16 2S 0.00000 0.00000 -0.16293 -0.15900 0.00000 + 17 3S 0.00000 0.00000 -0.72191 -0.89158 0.00000 + 18 4PX -0.06160 0.00000 0.00000 0.00000 -0.93759 + 19 4PY 0.00000 -0.06160 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 -0.08378 -0.40220 0.00000 + 21 5PX -0.01090 0.00000 0.00000 0.00000 1.37761 + 22 5PY 0.00000 -0.01090 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.62405 1.64889 0.00000 + 24 6D 0 0.00000 0.00000 -0.01958 0.06814 0.00000 + 25 6D+1 0.08275 0.00000 0.00000 0.00000 0.01066 + 26 6D-1 0.00000 0.08275 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 -- 1.03264 1.03264 1.30259 1.30259 1.47862 + 1 1 C 1S 0.00000 0.06430 0.00000 0.00000 0.00000 + 2 2S 0.00000 -0.49697 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.86532 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.19360 0.00000 0.00000 0.00000 -0.09675 + 6 4PZ 0.00000 -0.52800 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY -0.67375 0.00000 0.00000 0.00000 0.21458 + 9 5PZ 0.00000 0.63449 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.53282 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 -0.27098 0.00000 0.00000 0.00000 0.95433 + 13 6D+2 0.00000 0.00000 0.94260 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.94260 0.00000 + 15 2 N 1S 0.00000 -0.04443 0.00000 0.00000 0.00000 + 16 2S 0.00000 -0.08961 0.00000 0.00000 0.00000 + 17 3S 0.00000 -0.51333 0.00000 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY -0.93759 0.00000 0.00000 0.00000 -0.45955 + 20 4PZ 0.00000 -0.68655 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 1.37761 0.00000 0.00000 0.00000 -0.11483 + 23 5PZ 0.00000 0.50452 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 -0.20631 0.00000 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.01066 0.00000 0.00000 0.00000 -0.19167 + 27 6D+2 0.00000 0.00000 0.20103 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.20103 0.00000 + 21 22 23 24 25 + V V V V V + Eigenvalues -- 1.47862 1.55823 2.16062 2.16062 2.23881 + 1 1 C 1S 0.00000 -0.01663 0.00000 0.00000 0.08428 + 2 2S 0.00000 0.06339 0.00000 0.00000 -0.04289 + 3 3S 0.00000 -3.54079 0.00000 0.00000 -0.20048 + 4 4PX -0.09675 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 -0.31116 0.00000 0.00000 -0.52378 + 7 5PX 0.21458 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 -2.03587 0.00000 0.00000 -0.32927 + 10 6D 0 0.00000 -0.50000 0.00000 0.00000 -1.24963 + 11 6D+1 0.95433 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 -0.38469 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 -0.38469 0.00000 + 15 2 N 1S 0.00000 -0.01811 0.00000 0.00000 0.03612 + 16 2S 0.00000 -1.76526 0.00000 0.00000 1.32429 + 17 3S 0.00000 5.28592 0.00000 0.00000 -0.31222 + 18 4PX -0.45955 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 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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 Wed Mar 27 13:27:24 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\C1N1(2)\LOOS\27-Mar-201 + 9\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2 + \\0,2\C\N,1,1.16945125\\Version=ES64L-G09RevD.01\State=2-SG\HF=-92.196 + 4327\MP2=-92.4692733\MP3=-92.4657045\PUHF=-92.1964327\PMP2-0=-92.46927 + 33\MP4SDQ=-92.4777414\CCSD=-92.4801927\CCSD(T)=-92.4940264\RMSD=1.062e + -09\PG=C*V [C*(C1N1)]\\@ + + + A + AA + AAA + AAAA + AAAAA + AAAAAA KKKKKKKK + AAAAAAA KKKKKKKK + AAAAAAAA KKKKKKKK + ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK + ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K + ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK + ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK + ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK + ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK + ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK + ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK + ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK + ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK + ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK + ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK + ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK + ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK + ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK + ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK + ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK + ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK + ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK + ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK + ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK + ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK + ZZZZZZ AAAAAA KKKKK KKKKKKKKKK + ZZZZZZ AAAAAA KKKKK KKKKKKKKKK + ZZZZZZ KKKKK KKKKKKKKKK + ZZZZZZ KKKKK KKKKKKKKKK + ZZZZZZ KKKKK KKKKKKKKKK + ZZZZZZ KKKKK KKKKKKKKKK + ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK + ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK + ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK + ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK + ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK + ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK + ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK + ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK + ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK + KKKKK + (J.P.) + Job cpu time: 0 days 0 hours 0 minutes 20.5 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:27:24 2019. diff --git a/G09/Molecules/vdz/small_core/CN.xyz b/G09/Molecules/vdz/small_core/CN.xyz new file mode 100644 index 0000000..c968479 --- /dev/null +++ b/G09/Molecules/vdz/small_core/CN.xyz @@ -0,0 +1,5 @@ +0,2 +C +N,1,R + +R=1.16945125 diff --git a/G09/Molecules/vdz/small_core/CO.inp b/G09/Molecules/vdz/small_core/CO.inp new file mode 100644 index 0000000..c715d5d --- /dev/null +++ b/G09/Molecules/vdz/small_core/CO.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint + +G2 + +0,1 +O +C,1,RCO + +RCO=1.1309114 diff --git a/G09/Molecules/vdz/small_core/CO.out b/G09/Molecules/vdz/small_core/CO.out new file mode 100644 index 0000000..638b3f5 --- /dev/null +++ b/G09/Molecules/vdz/small_core/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/41747/Gau-2657.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2658. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:27:24 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 Wed Mar 27 13:27:24 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 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 Wed Mar 27 13:27:24 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 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 Wed Mar 27 13:27:25 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= 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 Wed Mar 27 13:27:25 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 13:27:25 2019, MaxMem= 33554432 cpu: 0.1 + (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 Wed Mar 27 13:27:25 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=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 Wed Mar 27 13:27:26 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 + Range of M.O.s used for correlation: 1 28 + NBasis= 28 NAE= 7 NBE= 7 NFC= 0 NFV= 0 + NROrb= 28 NOA= 7 NOB= 7 NVA= 21 NVB= 21 + Singles contribution to E2= -0.2851361229D-15 + Leave Link 801 at Wed Mar 27 13:27:26 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= 7 LenV= 33370932 + LASXX= 16151 LTotXX= 16151 LenRXX= 16151 + LTotAB= 20016 MaxLAS= 91140 LenRXY= 91140 + NonZer= 99372 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 828187 + 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= 33370932 + LASXX= 16151 LTotXX= 16151 LenRXX= 91140 + LTotAB= 11029 MaxLAS= 91140 LenRXY= 11029 + NonZer= 99372 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 823065 + 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 = 0.1205401697D-01 E2= -0.3865471036D-01 + alpha-beta T2 = 0.6852781453D-01 E2= -0.2139789901D+00 + beta-beta T2 = 0.1205401697D-01 E2= -0.3865471036D-01 + ANorm= 0.1045292231D+01 + E2 = -0.2912884109D+00 EUMP2 = -0.11304031104490D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.11274902263D+03 E(PMP2)= -0.11304031104D+03 + Leave Link 804 at Wed Mar 27 13:27:27 2019, MaxMem= 33554432 cpu: 0.3 + (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=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= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.30353126D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.2187799D-02 conv= 1.00D-05. + RLE energy= -0.2868802904 + E3= 0.14405418D-02 EROMP3= -0.11303887050D+03 + E4(SDQ)= -0.10642264D-01 ROMP4(SDQ)= -0.11304951277D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.28681256 E(Corr)= -113.03583519 + NORM(A)= 0.10435478D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.5035906D-01 conv= 1.00D-05. + RLE energy= -0.2865709600 + DE(Corr)= -0.28456542 E(CORR)= -113.03358805 Delta= 2.25D-03 + NORM(A)= 0.10434187D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.9329446D-01 conv= 1.00D-05. + RLE energy= -0.2912202413 + DE(Corr)= -0.28660181 E(CORR)= -113.03562445 Delta=-2.04D-03 + NORM(A)= 0.10460284D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.0527145D-01 conv= 1.00D-05. + RLE energy= -0.3034944837 + DE(Corr)= -0.29003900 E(CORR)= -113.03906163 Delta=-3.44D-03 + NORM(A)= 0.10637936D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.7491701D-01 conv= 1.00D-05. + RLE energy= -0.2980273104 + DE(Corr)= -0.30535647 E(CORR)= -113.05437910 Delta=-1.53D-02 + NORM(A)= 0.10536948D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.8233204D-02 conv= 1.00D-05. + RLE energy= -0.2984417510 + DE(Corr)= -0.29769300 E(CORR)= -113.04671563 Delta= 7.66D-03 + NORM(A)= 0.10545614D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.6778253D-04 conv= 1.00D-05. + RLE energy= -0.2984413642 + DE(Corr)= -0.29844454 E(CORR)= -113.04746717 Delta=-7.52D-04 + NORM(A)= 0.10545709D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.1209497D-04 conv= 1.00D-05. + RLE energy= -0.2984432502 + DE(Corr)= -0.29844504 E(CORR)= -113.04746768 Delta=-5.05D-07 + NORM(A)= 0.10545707D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.9241620D-05 conv= 1.00D-05. + RLE energy= -0.2984425918 + DE(Corr)= -0.29844226 E(CORR)= -113.04746489 Delta= 2.78D-06 + NORM(A)= 0.10545711D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.3737219D-05 conv= 1.00D-05. + RLE energy= -0.2984425553 + DE(Corr)= -0.29844262 E(CORR)= -113.04746525 Delta=-3.56D-07 + NORM(A)= 0.10545711D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.1300906D-06 conv= 1.00D-05. + RLE energy= -0.2984425425 + DE(Corr)= -0.29844251 E(CORR)= -113.04746514 Delta= 1.10D-07 + NORM(A)= 0.10545711D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.0946543D-07 conv= 1.00D-05. + RLE energy= -0.2984425491 + DE(Corr)= -0.29844255 E(CORR)= -113.04746518 Delta=-4.33D-08 + NORM(A)= 0.10545712D+01 + CI/CC converged in 12 iterations to DelEn=-4.33D-08 Conv= 1.00D-07 ErrA1= 8.09D-07 Conv= 1.00D-05 + Largest amplitude= 7.71D-02 + Time for triples= 21.00 seconds. + T4(CCSD)= -0.12332523D-01 + T5(CCSD)= 0.15475674D-02 + CCSD(T)= -0.11305825014D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:28:11 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) (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 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0.00000 0.00000 0.00000 + 15 2 C 1S 0.00000 0.00000 0.00000 0.00000 2.07864 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.03410 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.03703 + 18 4PX 0.00356 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00356 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PX 0.00075 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00075 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 0.00132 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 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.44137 + 17 3S 0.36341 0.72154 + 18 4PX 0.00000 0.00000 0.17387 + 19 4PY 0.00000 0.00000 0.00000 0.17387 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.53185 + 21 5PX 0.00000 0.00000 0.04166 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.04166 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.07517 + 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 0.03543 + 22 5PY 0.00000 0.03543 + 23 5PZ 0.00000 0.00000 0.05687 + 24 6D 0 0.00000 0.00000 0.00000 0.00694 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00804 + 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 0.00804 + 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 1.99904 0.99952 0.99952 0.00000 + 2 2S 0.87608 0.43804 0.43804 0.00000 + 3 3S 0.85870 0.42935 0.42935 0.00000 + 4 4PX 0.87771 0.43885 0.43885 0.00000 + 5 4PY 0.87771 0.43885 0.43885 0.00000 + 6 4PZ 1.01660 0.50830 0.50830 0.00000 + 7 5PX 0.58714 0.29357 0.29357 0.00000 + 8 5PY 0.58714 0.29357 0.29357 0.00000 + 9 5PZ 0.39901 0.19951 0.19951 0.00000 + 10 6D 0 0.01066 0.00533 0.00533 0.00000 + 11 6D+1 0.00749 0.00375 0.00375 0.00000 + 12 6D-1 0.00749 0.00375 0.00375 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 1.99926 0.99963 0.99963 0.00000 + 16 2S 0.84088 0.42044 0.42044 0.00000 + 17 3S 0.93104 0.46552 0.46552 0.00000 + 18 4PX 0.32404 0.16202 0.16202 0.00000 + 19 4PY 0.32404 0.16202 0.16202 0.00000 + 20 4PZ 0.85819 0.42909 0.42909 0.00000 + 21 5PX 0.15570 0.07785 0.07785 0.00000 + 22 5PY 0.15570 0.07785 0.07785 0.00000 + 23 5PZ 0.17603 0.08801 0.08801 0.00000 + 24 6D 0 0.03452 0.01726 0.01726 0.00000 + 25 6D+1 0.04792 0.02396 0.02396 0.00000 + 26 6D-1 0.04792 0.02396 0.02396 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 O 7.382959 0.721804 + 2 C 0.721804 5.173433 + 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 -0.104763 0.000000 + 2 C 0.104763 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 -0.104763 0.000000 + 2 C 0.104763 0.000000 + Electronic spatial extent (au): = 39.6029 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.2468 Tot= 0.2468 + Quadrupole moment (field-independent 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 Wed Mar 27 13:28:11 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\C1O1\LOOS\27-Mar-2019\0 + \\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\0 + ,1\O\C,1,1.1309114\\Version=ES64L-G09RevD.01\State=1-SG\HF=-112.749022 + 6\MP2=-113.040311\MP3=-113.0388705\PUHF=-112.7490226\PMP2-0=-113.04031 + 1\MP4SDQ=-113.0495128\CCSD=-113.0474652\CCSD(T)=-113.0582501\RMSD=9.33 + 6e-09\PG=C*V [C*(C1O1)]\\@ + + + WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE + TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY + YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, + MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE + MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. + THEY MAKE LOVE AT THE RISK OF DESTRUCTION, + INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY + WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND + AGES. + + -- VOLTAIRE + Job cpu time: 0 days 0 hours 0 minutes 28.5 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:28:11 2019. diff --git a/G09/Molecules/vdz/small_core/CO.xyz b/G09/Molecules/vdz/small_core/CO.xyz new file mode 100644 index 0000000..9ad27e9 --- /dev/null +++ b/G09/Molecules/vdz/small_core/CO.xyz @@ -0,0 +1,5 @@ +0,1 +O +C,1,RCO + +RCO=1.1309114 diff --git a/G09/Molecules/vdz/small_core/CO2.inp b/G09/Molecules/vdz/small_core/CO2.inp new file mode 100644 index 0000000..7ee4a04 --- /dev/null +++ b/G09/Molecules/vdz/small_core/CO2.inp @@ -0,0 +1,11 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) 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/small_core/CO2.out b/G09/Molecules/vdz/small_core/CO2.out new file mode 100644 index 0000000..c257272 --- /dev/null +++ b/G09/Molecules/vdz/small_core/CO2.out @@ -0,0 +1,1873 @@ + 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/41747/Gau-2661.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2662. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:28:12 2019, MaxMem= 0 cpu: 0.1 + (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 Wed Mar 27 13:28:12 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 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 Wed Mar 27 13:28:12 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: 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 Wed Mar 27 13:28:12 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. + 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 Wed Mar 27 13:28:13 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 13:28:13 2019, MaxMem= 33554432 cpu: 0.1 + (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 Wed Mar 27 13:28:13 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=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 Wed Mar 27 13:28:14 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 + Range of M.O.s used for correlation: 1 42 + NBasis= 42 NAE= 11 NBE= 11 NFC= 0 NFV= 0 + NROrb= 42 NOA= 11 NOB= 11 NVA= 31 NVB= 31 + Singles contribution to E2= -0.9596830313D-15 + Leave Link 801 at Wed Mar 27 13:28:14 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= 4 MOrb= 11 LenV= 33343958 + LASXX= 43112 LTotXX= 43112 LenRXX= 94154 + LTotAB= 51042 MaxLAS= 298914 LenRXY= 0 + NonZer= 137266 LenScr= 720896 LnRSAI= 298914 + LnScr1= 786432 LExtra= 0 Total= 1900396 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 11. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 11 LenV= 33343958 + LASXX= 43112 LTotXX= 43112 LenRXX= 70507 + LTotAB= 27395 MaxLAS= 298914 LenRXY= 0 + NonZer= 113619 LenScr= 720896 LnRSAI= 298914 + LnScr1= 786432 LExtra= 0 Total= 1876749 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 11. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2045072794D-01 E2= -0.6884365680D-01 + alpha-beta T2 = 0.1018296087D+00 E2= -0.3512318591D+00 + beta-beta T2 = 0.2045072794D-01 E2= -0.6884365680D-01 + ANorm= 0.1068985998D+01 + E2 = -0.4889191727D+00 EUMP2 = -0.18813947318459D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.18765055401D+03 E(PMP2)= -0.18813947318D+03 + Leave Link 804 at Wed Mar 27 13:28:15 2019, MaxMem= 33554432 cpu: 0.6 + (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=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= 352 + NAB= 121 NAA= 55 NBB= 55. + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 121 NAA= 55 NBB= 55. + MP4(R+Q)= -0.61549058D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.0446417D-01 conv= 1.00D-05. + RLE energy= -0.4808446679 + E3= 0.14365000D-01 EROMP3= -0.18812510818D+03 + E4(SDQ)= -0.13787527D-01 ROMP4(SDQ)= -0.18813889571D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.48070908 E(Corr)= -188.13126309 + NORM(A)= 0.10659833D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 121 NAA= 55 NBB= 55. + Norm of the A-vectors is 6.3811269D-01 conv= 1.00D-05. + RLE energy= -0.4756719971 + DE(Corr)= -0.46614845 E(CORR)= -188.11670246 Delta= 1.46D-02 + NORM(A)= 0.10639087D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 121 NAA= 55 NBB= 55. + Norm of the A-vectors is 3.9743412D-01 conv= 1.00D-05. + RLE energy= -0.4819253644 + DE(Corr)= -0.47288532 E(CORR)= -188.12343933 Delta=-6.74D-03 + NORM(A)= 0.10664144D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 121 NAA= 55 NBB= 55. + Norm of the A-vectors is 3.9640225D-01 conv= 1.00D-05. + RLE energy= -0.4860787118 + DE(Corr)= -0.47291508 E(CORR)= -188.12346909 Delta=-2.98D-05 + NORM(A)= 0.10799649D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 121 NAA= 55 NBB= 55. + Norm of the A-vectors is 2.7513712D-01 conv= 1.00D-05. + RLE energy= -0.4851888705 + DE(Corr)= -0.49332649 E(CORR)= -188.14388050 Delta=-2.04D-02 + NORM(A)= 0.10725756D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 121 NAA= 55 NBB= 55. + Norm of the A-vectors is 4.6545002D-02 conv= 1.00D-05. + RLE energy= -0.4851622109 + DE(Corr)= -0.48376971 E(CORR)= -188.13432372 Delta= 9.56D-03 + NORM(A)= 0.10735134D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 121 NAA= 55 NBB= 55. + Norm of the A-vectors is 1.5300799D-03 conv= 1.00D-05. + RLE energy= -0.4851795160 + DE(Corr)= -0.48518876 E(CORR)= -188.13574278 Delta=-1.42D-03 + NORM(A)= 0.10735414D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 121 NAA= 55 NBB= 55. + Norm of the A-vectors is 5.5949454D-04 conv= 1.00D-05. + RLE energy= -0.4851832401 + DE(Corr)= -0.48518340 E(CORR)= -188.13573741 Delta= 5.37D-06 + NORM(A)= 0.10735428D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 121 NAA= 55 NBB= 55. + Norm of the A-vectors is 1.3336494D-04 conv= 1.00D-05. + RLE energy= -0.4851818256 + DE(Corr)= -0.48518091 E(CORR)= -188.13573492 Delta= 2.49D-06 + NORM(A)= 0.10735432D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 121 NAA= 55 NBB= 55. + Norm of the A-vectors is 4.6126597D-05 conv= 1.00D-05. + RLE energy= -0.4851818668 + DE(Corr)= -0.48518232 E(CORR)= -188.13573633 Delta=-1.41D-06 + NORM(A)= 0.10735426D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 121 NAA= 55 NBB= 55. + Norm of the A-vectors is 1.0956668D-05 conv= 1.00D-05. + RLE energy= -0.4851817888 + DE(Corr)= -0.48518174 E(CORR)= -188.13573576 Delta= 5.74D-07 + NORM(A)= 0.10735426D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 121 NAA= 55 NBB= 55. + Norm of the A-vectors is 3.7386249D-06 conv= 1.00D-05. + RLE energy= -0.4851818832 + DE(Corr)= -0.48518187 E(CORR)= -188.13573589 Delta=-1.31D-07 + NORM(A)= 0.10735426D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 121 NAA= 55 NBB= 55. + Norm of the A-vectors is 1.3049803D-06 conv= 1.00D-05. + RLE energy= -0.4851818750 + DE(Corr)= -0.48518186 E(CORR)= -188.13573587 Delta= 1.25D-08 + NORM(A)= 0.10735426D+01 + CI/CC converged in 13 iterations to DelEn= 1.25D-08 Conv= 1.00D-07 ErrA1= 1.30D-06 Conv= 1.00D-05 + Largest amplitude= 6.93D-02 + Time for triples= 123.94 seconds. + T4(CCSD)= -0.20486074D-01 + T5(CCSD)= 0.23071589D-02 + CCSD(T)= -0.18815391479D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:32:30 2019, MaxMem= 33554432 cpu: 141.4 + (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 (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 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0.00000 + 29 3 O 1S 0.00000 0.00000 0.00002 0.00000 0.00000 + 30 2S 0.00000 0.00000 -0.00029 0.00000 0.00000 + 31 3S 0.00000 0.00000 -0.00207 -0.00003 0.00000 + 32 4PX -0.00093 0.00000 0.00000 0.00000 0.00000 + 33 4PY 0.00000 -0.00093 0.00000 0.00000 0.00000 + 34 4PZ 0.00000 0.00000 -0.00142 0.00000 0.00000 + 35 5PX -0.00810 0.00000 0.00000 0.00000 0.00003 + 36 5PY 0.00000 -0.00810 0.00000 0.00000 0.00000 + 37 5PZ 0.00000 0.00000 -0.00256 -0.00004 0.00000 + 38 6D 0 0.00000 0.00000 -0.00004 0.00000 0.00000 + 39 6D+1 0.00003 0.00000 0.00000 0.00000 0.00000 + 40 6D-1 0.00000 0.00003 0.00000 0.00000 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 6D-1 0.00202 + 27 6D+2 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + 29 3 O 1S 0.00000 0.00000 0.00000 2.08920 + 30 2S 0.00000 0.00000 0.00000 -0.04090 0.45604 + 31 3S 0.00000 0.00000 0.00000 -0.04299 0.38142 + 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 5PY 0.00003 0.00000 0.00000 0.00000 0.00000 + 37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 3S 0.54914 + 32 4PX 0.00000 0.65886 + 33 4PY 0.00000 0.00000 0.65886 + 34 4PZ 0.00000 0.00000 0.00000 0.55219 + 35 5PX 0.00000 0.22604 0.00000 0.00000 0.31072 + 36 5PY 0.00000 0.00000 0.22604 0.00000 0.00000 + 37 5PZ 0.00000 0.00000 0.00000 0.14506 0.00000 + 38 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 5PY 0.31072 + 37 5PZ 0.00000 0.15680 + 38 6D 0 0.00000 0.00000 0.00235 + 39 6D+1 0.00000 0.00000 0.00000 0.00202 + 40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00202 + 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 + 41 6D+2 0.00000 + 42 6D-2 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99871 0.99935 0.99935 0.00000 + 2 2S 0.73283 0.36642 0.36642 0.00000 + 3 3S 0.19177 0.09589 0.09589 0.00000 + 4 4PX 0.48910 0.24455 0.24455 0.00000 + 5 4PY 0.48910 0.24455 0.24455 0.00000 + 6 4PZ 0.84262 0.42131 0.42131 0.00000 + 7 5PX 0.19426 0.09713 0.09713 0.00000 + 8 5PY 0.19426 0.09713 0.09713 0.00000 + 9 5PZ 0.04933 0.02466 0.02466 0.00000 + 10 6D 0 0.05096 0.02548 0.02548 0.00000 + 11 6D+1 0.12255 0.06127 0.06127 0.00000 + 12 6D-1 0.12255 0.06127 0.06127 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 O 1S 1.99899 0.99949 0.99949 0.00000 + 16 2S 0.85890 0.42945 0.42945 0.00000 + 17 3S 0.88942 0.44471 0.44471 0.00000 + 18 4PX 0.95223 0.47612 0.47612 0.00000 + 19 4PY 0.95223 0.47612 0.47612 0.00000 + 20 4PZ 0.87490 0.43745 0.43745 0.00000 + 21 5PX 0.63731 0.31865 0.31865 0.00000 + 22 5PY 0.63731 0.31865 0.31865 0.00000 + 23 5PZ 0.43297 0.21648 0.21648 0.00000 + 24 6D 0 0.01172 0.00586 0.00586 0.00000 + 25 6D+1 0.00750 0.00375 0.00375 0.00000 + 26 6D-1 0.00750 0.00375 0.00375 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 O 1S 1.99899 0.99949 0.99949 0.00000 + 30 2S 0.85890 0.42945 0.42945 0.00000 + 31 3S 0.88942 0.44471 0.44471 0.00000 + 32 4PX 0.95223 0.47612 0.47612 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 Wed Mar 27 13:32:31 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\C1O2\LOOS\27-Mar-2019\0 + \\#p ROCCSD(T,FreezeInnerNobleGasCore) 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\\Versio + n=ES64L-G09RevD.01\State=1-SGG\HF=-187.650554\MP2=-188.1394732\MP3=-18 + 8.1251082\PUHF=-187.650554\PMP2-0=-188.1394732\MP4SDQ=-188.1388957\CCS + D=-188.1357359\CCSD(T)=-188.1539148\RMSD=7.141e-09\PG=D*H [O(C1),C*(O1 + .O1)]\\@ + + + FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. + Job cpu time: 0 days 0 hours 2 minutes 24.0 seconds. + File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:32:31 2019. diff --git a/G09/Molecules/vdz/small_core/CO2.xyz b/G09/Molecules/vdz/small_core/CO2.xyz new file mode 100644 index 0000000..d4fe15f --- /dev/null +++ b/G09/Molecules/vdz/small_core/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/small_core/CS.inp b/G09/Molecules/vdz/small_core/CS.inp new file mode 100644 index 0000000..9711cef --- /dev/null +++ b/G09/Molecules/vdz/small_core/CS.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint + +G2 + +0,1 +C +S,1,CS + +CS=1.54093216 diff --git a/G09/Molecules/vdz/small_core/CS.out b/G09/Molecules/vdz/small_core/CS.out new file mode 100644 index 0000000..cb63471 --- /dev/null +++ b/G09/Molecules/vdz/small_core/CS.out @@ -0,0 +1,1447 @@ + 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/41747/Gau-2708.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2709. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:32:31 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + 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 Wed Mar 27 13:32:31 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 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 Wed Mar 27 13:32:31 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 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 Wed Mar 27 13:32:31 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= 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 Wed Mar 27 13:32:32 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 13:32:32 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 Wed Mar 27 13:32:32 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 Wed Mar 27 13:32:32 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= 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 7.02D-06 + Largest core mixing into a valence orbital is 5.57D-06 + Largest valence mixing into a core orbital is 7.02D-06 + Largest core mixing into a valence orbital is 5.57D-06 + Range of M.O.s used for correlation: 2 32 + NBasis= 32 NAE= 11 NBE= 11 NFC= 1 NFV= 0 + NROrb= 31 NOA= 10 NOB= 10 NVA= 21 NVB= 21 + Singles contribution to E2= -0.1233908167D-16 + Leave Link 801 at Wed Mar 27 13:32:33 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= 10 LenV= 33353832 + LASXX= 28636 LTotXX= 28636 LenRXX= 28636 + LTotAB= 36155 MaxLAS= 184450 LenRXY= 184450 + NonZer= 198400 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 933982 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 10. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 10 LenV= 33353832 + LASXX= 28636 LTotXX= 28636 LenRXX= 184450 + LTotAB= 16466 MaxLAS= 184450 LenRXY= 16466 + NonZer= 198400 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 921812 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 10. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1647770861D-01 E2= -0.3308223162D-01 + alpha-beta T2 = 0.9045431466D-01 E2= -0.1861242464D+00 + beta-beta T2 = 0.1647770861D-01 E2= -0.3308223162D-01 + ANorm= 0.1059910247D+01 + E2 = -0.2522887096D+00 EUMP2 = -0.43558180488338D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.43532951617D+03 E(PMP2)= -0.43558180488D+03 + Leave Link 804 at Wed Mar 27 13:32:33 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=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= 290 + NAB= 100 NAA= 45 NBB= 45. + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + MP4(R+Q)= 0.16909743D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 8.0687335D-02 conv= 1.00D-05. + RLE energy= -0.2449857801 + E3= -0.93891159D-02 EROMP3= -0.43559119400D+03 + E4(SDQ)= -0.83288572D-02 ROMP4(SDQ)= -0.43559952286D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.24476808 E(Corr)= -435.57428426 + NORM(A)= 0.10559620D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 4.2623944D-01 conv= 1.00D-05. + RLE energy= -0.2469647200 + DE(Corr)= -0.25343311 E(CORR)= -435.58294928 Delta=-8.67D-03 + NORM(A)= 0.10566971D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 3.3987443D-01 conv= 1.00D-05. + RLE energy= -0.2556772798 + DE(Corr)= -0.25621548 E(CORR)= -435.58573165 Delta=-2.78D-03 + NORM(A)= 0.10621170D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 2.3209275D-01 conv= 1.00D-05. + RLE energy= -0.2690957277 + DE(Corr)= -0.25983515 E(CORR)= -435.58935133 Delta=-3.62D-03 + NORM(A)= 0.10773231D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 3.1684883D-02 conv= 1.00D-05. + RLE energy= -0.2682455518 + DE(Corr)= -0.26892481 E(CORR)= -435.59844098 Delta=-9.09D-03 + NORM(A)= 0.10765820D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 6.5053510D-03 conv= 1.00D-05. + RLE energy= -0.2682609117 + DE(Corr)= -0.26818223 E(CORR)= -435.59769840 Delta= 7.43D-04 + NORM(A)= 0.10768909D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 1.5649377D-03 conv= 1.00D-05. + RLE energy= -0.2682461911 + DE(Corr)= -0.26824599 E(CORR)= -435.59776216 Delta=-6.38D-05 + NORM(A)= 0.10769199D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 5.8505311D-04 conv= 1.00D-05. + RLE energy= -0.2682512375 + DE(Corr)= -0.26825448 E(CORR)= -435.59777065 Delta=-8.49D-06 + NORM(A)= 0.10769195D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 1.4279671D-04 conv= 1.00D-05. + RLE energy= -0.2682493667 + DE(Corr)= -0.26824867 E(CORR)= -435.59776484 Delta= 5.81D-06 + NORM(A)= 0.10769197D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 4.8962712D-05 conv= 1.00D-05. + RLE energy= -0.2682498827 + DE(Corr)= -0.26824965 E(CORR)= -435.59776582 Delta=-9.83D-07 + NORM(A)= 0.10769202D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 1.5732541D-05 conv= 1.00D-05. + RLE energy= -0.2682496472 + DE(Corr)= -0.26824953 E(CORR)= -435.59776571 Delta= 1.19D-07 + NORM(A)= 0.10769206D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 5.6461091D-06 conv= 1.00D-05. + RLE energy= -0.2682498133 + DE(Corr)= -0.26824983 E(CORR)= -435.59776600 Delta=-2.97D-07 + NORM(A)= 0.10769207D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 2.1135513D-06 conv= 1.00D-05. + RLE energy= -0.2682498036 + DE(Corr)= -0.26824978 E(CORR)= -435.59776595 Delta= 5.20D-08 + NORM(A)= 0.10769208D+01 + CI/CC converged in 13 iterations to DelEn= 5.20D-08 Conv= 1.00D-07 ErrA1= 2.11D-06 Conv= 1.00D-05 + Largest amplitude= 9.89D-02 + Time for triples= 7.43 seconds. + T4(CCSD)= -0.16483806D-01 + T5(CCSD)= 0.18247347D-02 + CCSD(T)= -0.43561242502D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:33:02 2019, MaxMem= 33554432 cpu: 12.0 + (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) (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) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -91.99804 -11.35978 -9.00639 -6.68723 -6.68499 + Alpha occ. eigenvalues -- -6.68499 -1.10147 -0.69025 -0.46796 -0.45995 + Alpha occ. eigenvalues -- -0.45995 + Alpha virt. eigenvalues -- 0.06902 0.06902 0.27388 0.54310 0.62643 + Alpha virt. eigenvalues -- 0.62643 0.65981 0.73646 0.75440 0.75440 + Alpha virt. eigenvalues -- 0.77583 0.77583 0.85627 0.85627 1.06939 + Alpha virt. eigenvalues -- 1.40375 1.41436 1.41436 1.73049 1.73049 + Alpha virt. eigenvalues -- 2.12001 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -91.99804 -11.35978 -9.00639 -6.68723 -6.68499 + 1 1 C 1S 0.00000 0.99754 -0.00052 0.00076 0.00000 + 2 2S 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23 6PY 0.00000 0.00000 0.00000 0.00000 -0.06342 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.01579 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.01579 + 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 2.08753 + 22 6PX 0.00000 0.48744 + 23 6PY 0.00000 0.00000 0.48744 + 24 6PZ -0.06780 0.00000 0.00000 0.50225 + 25 7PX 0.00000 0.25095 0.00000 0.00000 0.33113 + 26 7PY 0.00000 0.00000 0.25095 0.00000 0.00000 + 27 7PZ -0.01066 0.00000 0.00000 0.16504 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 0.33113 + 27 7PZ 0.00000 0.14370 + 28 8D 0 0.00000 0.00000 0.00940 + 29 8D+1 0.00000 0.00000 0.00000 0.00702 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00702 + 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 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 0.00000 + 23 6PY 0.75259 0.37629 0.37629 0.00000 + 24 6PZ 0.80422 0.40211 0.40211 0.00000 + 25 7PX 0.69352 0.34676 0.34676 0.00000 + 26 7PY 0.69352 0.34676 0.34676 0.00000 + 27 7PZ 0.33492 0.16746 0.16746 0.00000 + 28 8D 0 0.03815 0.01907 0.01907 0.00000 + 29 8D+1 0.02113 0.01057 0.01057 0.00000 + 30 8D-1 0.02113 0.01057 0.01057 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 C 5.415647 0.642959 + 2 S 0.642959 15.298435 + Atomic-Atomic Spin Densities. + 1 2 + 1 C 0.000000 0.000000 + 2 S 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.058606 0.000000 + 2 S 0.058606 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 -0.058606 0.000000 + 2 S 0.058606 0.000000 + Electronic spatial extent (au): = 79.5858 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 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 Wed Mar 27 13:33:03 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\C1S1\LOOS\27-Mar-2019\0 + \\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\0 + ,1\C\S,1,1.54093216\\Version=ES64L-G09RevD.01\State=1-SG\HF=-435.32951 + 62\MP2=-435.5818049\MP3=-435.591194\PUHF=-435.3295162\PMP2-0=-435.5818 + 049\MP4SDQ=-435.5995229\CCSD=-435.597766\CCSD(T)=-435.612425\RMSD=2.34 + 8e-09\PG=C*V [C*(C1S1)]\\@ + + + 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 14.3 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:33:03 2019. diff --git a/G09/Molecules/vdz/small_core/CS.xyz b/G09/Molecules/vdz/small_core/CS.xyz new file mode 100644 index 0000000..f7bc3f2 --- /dev/null +++ b/G09/Molecules/vdz/small_core/CS.xyz @@ -0,0 +1,5 @@ +0,1 +C +S,1,CS + +CS=1.54093216 diff --git a/G09/Molecules/vdz/small_core/Cl2.inp b/G09/Molecules/vdz/small_core/Cl2.inp new file mode 100644 index 0000000..eeb92b7 --- /dev/null +++ b/G09/Molecules/vdz/small_core/Cl2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint + +G2 + +0,1 +Cl +Cl,1,R + +R=2.01648224 diff --git a/G09/Molecules/vdz/small_core/Cl2.out b/G09/Molecules/vdz/small_core/Cl2.out new file mode 100644 index 0000000..0e3977e --- /dev/null +++ b/G09/Molecules/vdz/small_core/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/41747/Gau-2711.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2712. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:33:03 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 Wed Mar 27 13:33:03 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 + 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 Wed Mar 27 13:33:03 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: 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 Wed Mar 27 13:33:04 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. + 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 Wed Mar 27 13:33:04 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 13:33:04 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= -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 Wed Mar 27 13:33:04 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=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 Wed Mar 27 13:33:05 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= 1.62D-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 3.14D-06 + Largest core mixing into a valence orbital is 2.31D-06 + Largest valence mixing into a core orbital is 3.14D-06 + Largest core mixing into a valence orbital is 2.31D-06 + Range of M.O.s used for correlation: 3 36 + NBasis= 36 NAE= 17 NBE= 17 NFC= 2 NFV= 0 + NROrb= 34 NOA= 15 NOB= 15 NVA= 19 NVB= 19 + Singles contribution to E2= -0.1881960824D-16 + Leave Link 801 at Wed Mar 27 13:33:05 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= 15 LenV= 33338931 + LASXX= 24129 LTotXX= 24129 LenRXX= 56651 + LTotAB= 32522 MaxLAS= 217770 LenRXY= 0 + NonZer= 80780 LenScr= 720896 LnRSAI= 217770 + LnScr1= 720896 LExtra= 0 Total= 1716213 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 15. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 15 LenV= 33338931 + LASXX= 24129 LTotXX= 24129 LenRXX= 34480 + LTotAB= 10351 MaxLAS= 217770 LenRXY= 0 + NonZer= 58609 LenScr= 720896 LnRSAI= 217770 + LnScr1= 720896 LExtra= 0 Total= 1694042 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 15. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1361926022D-01 E2= -0.3737863872D-01 + alpha-beta T2 = 0.7769404603D-01 E2= -0.2080795255D+00 + beta-beta T2 = 0.1361926022D-01 E2= -0.3737863872D-01 + ANorm= 0.1051157727D+01 + E2 = -0.2828368030D+00 EUMP2 = -0.91924378286359D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.91896094606D+03 E(PMP2)= -0.91924378286D+03 + Leave Link 804 at Wed Mar 27 13:33:06 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=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= 660 + NAB= 225 NAA= 105 NBB= 105. + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + MP4(R+Q)= 0.29102022D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.0398242D-02 conv= 1.00D-05. + RLE energy= -0.2768192481 + E3= -0.22953656D-01 EROMP3= -0.91926673652D+03 + E4(SDQ)= -0.96878675D-03 ROMP4(SDQ)= -0.91926770531D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.27668844 E(Corr)= -919.23763450 + NORM(A)= 0.10486323D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 4.1062202D-01 conv= 1.00D-05. + RLE energy= -0.2828202071 + DE(Corr)= -0.29930746 E(CORR)= -919.26025352 Delta=-2.26D-02 + NORM(A)= 0.10509344D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 3.2515606D-01 conv= 1.00D-05. + RLE energy= -0.2913846836 + DE(Corr)= -0.30076278 E(CORR)= -919.26170884 Delta=-1.46D-03 + NORM(A)= 0.10548164D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 2.1595391D-01 conv= 1.00D-05. + RLE energy= -0.3055909627 + DE(Corr)= -0.30281291 E(CORR)= -919.26375897 Delta=-2.05D-03 + NORM(A)= 0.10624215D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 1.6730003D-02 conv= 1.00D-05. + RLE energy= -0.3060073864 + DE(Corr)= -0.30646515 E(CORR)= -919.26741121 Delta=-3.65D-03 + NORM(A)= 0.10627416D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 1.0837841D-02 conv= 1.00D-05. + RLE energy= -0.3067578994 + DE(Corr)= -0.30656693 E(CORR)= -919.26751299 Delta=-1.02D-04 + NORM(A)= 0.10632083D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 8.0250172D-04 conv= 1.00D-05. + RLE energy= -0.3067556923 + DE(Corr)= -0.30675679 E(CORR)= -919.26770285 Delta=-1.90D-04 + NORM(A)= 0.10632119D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 2.5842446D-04 conv= 1.00D-05. + RLE energy= -0.3067566229 + DE(Corr)= -0.30675664 E(CORR)= -919.26770270 Delta= 1.58D-07 + NORM(A)= 0.10632116D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 6.8344179D-05 conv= 1.00D-05. + RLE energy= -0.3067563793 + DE(Corr)= -0.30675637 E(CORR)= -919.26770243 Delta= 2.66D-07 + NORM(A)= 0.10632116D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 2.0491527D-05 conv= 1.00D-05. + RLE energy= -0.3067565566 + DE(Corr)= -0.30675652 E(CORR)= -919.26770258 Delta=-1.53D-07 + NORM(A)= 0.10632116D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 5.9570551D-06 conv= 1.00D-05. + RLE energy= -0.3067565592 + DE(Corr)= -0.30675655 E(CORR)= -919.26770261 Delta=-2.52D-08 + NORM(A)= 0.10632116D+01 + CI/CC converged in 11 iterations to DelEn=-2.52D-08 Conv= 1.00D-07 ErrA1= 5.96D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 13 13 18 18 -0.110477D+00 + Largest amplitude= 1.10D-01 + Time for triples= 14.01 seconds. + T4(CCSD)= -0.68809347D-02 + T5(CCSD)= 0.10708972D-03 + CCSD(T)= -0.91927447645D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:34:04 2019, MaxMem= 33554432 cpu: 25.7 + (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 (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 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0.00000 0.00000 0.00000 0.00000 -0.02362 + 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 Cl 1S 0.00000 0.00000 0.00000 -0.00003 0.00000 + 20 2S 0.00000 0.00000 0.00001 0.00078 0.00000 + 21 3S 0.00000 0.00001 -0.00076 -0.00627 0.00000 + 22 4S -0.00003 0.00078 -0.00627 -0.01912 0.00000 + 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 -0.00002 0.00013 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 -0.00005 0.00163 -0.00472 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 0.00038 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ -0.00003 0.00095 -0.00450 -0.02337 0.00000 + 32 8D 0 0.00000 -0.00006 0.00142 0.00083 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00002 + 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 + 6 5PY 2.14687 + 7 5PZ 0.00000 2.07132 + 8 6PX 0.00000 0.00000 0.89016 + 9 6PY -0.12322 0.00000 0.00000 0.89016 + 10 6PZ 0.00000 -0.05918 0.00000 0.00000 0.42865 + 11 7PX 0.00000 0.00000 0.40617 0.00000 0.00000 + 12 7PY -0.02362 0.00000 0.00000 0.40617 0.00000 + 13 7PZ 0.00000 -0.00903 0.00000 0.00000 0.15041 + 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 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 2S 0.00000 0.00000 0.00000 0.00000 -0.00005 + 21 3S 0.00000 -0.00002 0.00000 0.00000 0.00163 + 22 4S 0.00000 0.00013 0.00000 0.00000 -0.00472 + 23 5PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00084 + 26 6PX 0.00000 0.00000 -0.00130 0.00000 0.00000 + 27 6PY 0.00001 0.00000 0.00000 -0.00130 0.00000 + 28 6PZ 0.00000 -0.00084 0.00000 0.00000 0.04683 + 29 7PX 0.00000 0.00000 -0.01020 0.00000 0.00000 + 30 7PY 0.00038 0.00000 0.00000 -0.01020 0.00000 + 31 7PZ 0.00000 -0.00331 0.00000 0.00000 0.06239 + 32 8D 0 0.00000 -0.00025 0.00000 0.00000 0.00991 + 33 8D+1 0.00000 0.00000 0.00172 0.00000 0.00000 + 34 8D-1 -0.00002 0.00000 0.00000 0.00172 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 0.48535 + 12 7PY 0.00000 0.48535 + 13 7PZ 0.00000 0.00000 0.13929 + 14 8D 0 0.00000 0.00000 0.00000 0.01180 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00244 + 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 Cl 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 + 20 2S 0.00000 0.00000 0.00095 -0.00006 0.00000 + 21 3S 0.00000 0.00000 -0.00450 0.00142 0.00000 + 22 4S 0.00000 0.00000 -0.02337 0.00083 0.00000 + 23 5PX 0.00038 0.00000 0.00000 0.00000 -0.00002 + 24 5PY 0.00000 0.00038 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 -0.00331 -0.00025 0.00000 + 26 6PX -0.01020 0.00000 0.00000 0.00000 0.00172 + 27 6PY 0.00000 -0.01020 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.06239 0.00991 0.00000 + 29 7PX -0.03324 0.00000 0.00000 0.00000 0.00355 + 30 7PY 0.00000 -0.03324 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.05718 0.00439 0.00000 + 32 8D 0 0.00000 0.00000 0.00439 0.00213 0.00000 + 33 8D+1 0.00355 0.00000 0.00000 0.00000 0.00018 + 34 8D-1 0.00000 0.00355 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 0.00244 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00000 0.00000 2.17592 + 20 2S 0.00000 0.00000 0.00000 -0.17685 2.33374 + 21 3S 0.00000 0.00000 0.00000 -0.00360 -0.03943 + 22 4S 0.00000 0.00000 0.00000 0.00468 -0.11327 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY -0.00002 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 0.00172 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 0.00355 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 0.00018 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 0.52871 + 22 4S 0.49085 0.65716 + 23 5PX 0.00000 0.00000 2.14687 + 24 5PY 0.00000 0.00000 0.00000 2.14687 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 2.07132 + 26 6PX 0.00000 0.00000 -0.12322 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 -0.12322 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 -0.05918 + 29 7PX 0.00000 0.00000 -0.02362 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 -0.02362 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00903 + 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 0.89016 + 27 6PY 0.00000 0.89016 + 28 6PZ 0.00000 0.00000 0.42865 + 29 7PX 0.40617 0.00000 0.00000 0.48535 + 30 7PY 0.00000 0.40617 0.00000 0.00000 0.48535 + 31 7PZ 0.00000 0.00000 0.15041 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 0.13929 + 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 Wed Mar 27 13:34:04 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\Cl2\LOOS\27-Mar-2019\0\ + \#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\0, + 1\Cl\Cl,1,2.01648224\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-918.960 + 9461\MP2=-919.2437829\MP3=-919.2667365\PUHF=-918.9609461\PMP2-0=-919.2 + 437829\MP4SDQ=-919.2677053\CCSD=-919.2677026\CCSD(T)=-919.2744765\RMSD + =1.057e-09\PG=D*H [C*(Cl1.Cl1)]\\@ + + + GOD DOES NOT PLAY WITH DICE. + -- A. EINSTEIN + Job cpu time: 0 days 0 hours 0 minutes 28.8 seconds. + File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:34:04 2019. diff --git a/G09/Molecules/vdz/small_core/Cl2.xyz b/G09/Molecules/vdz/small_core/Cl2.xyz new file mode 100644 index 0000000..85261f1 --- /dev/null +++ b/G09/Molecules/vdz/small_core/Cl2.xyz @@ -0,0 +1,5 @@ +0,1 +Cl +Cl,1,R + +R=2.01648224 diff --git a/G09/Molecules/vdz/small_core/ClF.inp b/G09/Molecules/vdz/small_core/ClF.inp new file mode 100644 index 0000000..f9f4ef6 --- /dev/null +++ b/G09/Molecules/vdz/small_core/ClF.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint + +G2 + +0,1 +F +Cl,1,R1 + +R1=1.64275079 diff --git a/G09/Molecules/vdz/small_core/ClF.out b/G09/Molecules/vdz/small_core/ClF.out new file mode 100644 index 0000000..3a82411 --- /dev/null +++ b/G09/Molecules/vdz/small_core/ClF.out @@ -0,0 +1,1491 @@ + 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/41747/Gau-2714.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2715. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:34:04 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 Wed Mar 27 13:34:04 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 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 13:34:05 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: 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 Wed Mar 27 13:34:05 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= 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 Wed Mar 27 13:34:05 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 13:34:05 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= -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 Wed Mar 27 13:34:05 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=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 Wed Mar 27 13:34:06 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= 1.62D-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 3.16D-06 + Largest core mixing into a valence orbital is 2.30D-06 + Largest valence mixing into a core orbital is 3.16D-06 + Largest core mixing into a valence orbital is 2.30D-06 + Range of M.O.s used for correlation: 2 32 + NBasis= 32 NAE= 13 NBE= 13 NFC= 1 NFV= 0 + NROrb= 31 NOA= 12 NOB= 12 NVA= 19 NVB= 19 + Singles contribution to E2= -0.2038789549D-15 + Leave Link 801 at Wed Mar 27 13:34:06 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= 12 LenV= 33355371 + LASXX= 31491 LTotXX= 31491 LenRXX= 31491 + LTotAB= 41274 MaxLAS= 221340 LenRXY= 221340 + NonZer= 237708 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 973727 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 12. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 12 LenV= 33355371 + LASXX= 31491 LTotXX= 31491 LenRXX= 221340 + LTotAB= 15678 MaxLAS= 221340 LenRXY= 15678 + NonZer= 237708 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 957914 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 12. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1151678589D-01 E2= -0.4403994338D-01 + alpha-beta T2 = 0.6902385295D-01 E2= -0.2467896781D+00 + beta-beta T2 = 0.1151678589D-01 E2= -0.4403994338D-01 + ANorm= 0.1045015514D+01 + E2 = -0.3348695649D+00 EUMP2 = -0.55917897838331D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.55884410882D+03 E(PMP2)= -0.55917897838D+03 + Leave Link 804 at Wed Mar 27 13:34:07 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=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= 420 + NAB= 144 NAA= 66 NBB= 66. + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + MP4(R+Q)= 0.15755504D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.9756132D-02 conv= 1.00D-05. + RLE energy= -0.3299860156 + E3= -0.10799682D-01 EROMP3= -0.55918977807D+03 + E4(SDQ)= -0.49783686D-02 ROMP4(SDQ)= -0.55919475643D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.32991374 E(Corr)= -559.17402256 + NORM(A)= 0.10431546D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 4.0463772D-01 conv= 1.00D-05. + RLE energy= -0.3322130726 + DE(Corr)= -0.34032428 E(CORR)= -559.18443310 Delta=-1.04D-02 + NORM(A)= 0.10439915D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 3.2979851D-01 conv= 1.00D-05. + RLE energy= -0.3384461909 + DE(Corr)= -0.34201879 E(CORR)= -559.18612761 Delta=-1.69D-03 + NORM(A)= 0.10467055D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 2.3581194D-01 conv= 1.00D-05. + RLE energy= -0.3526284301 + DE(Corr)= -0.34432181 E(CORR)= -559.18843063 Delta=-2.30D-03 + NORM(A)= 0.10557973D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 5.4260601D-02 conv= 1.00D-05. + RLE energy= -0.3487136714 + DE(Corr)= -0.35141777 E(CORR)= -559.19552659 Delta=-7.10D-03 + NORM(A)= 0.10531068D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 2.9887754D-02 conv= 1.00D-05. + RLE energy= -0.3501945197 + DE(Corr)= -0.34945007 E(CORR)= -559.19355889 Delta= 1.97D-03 + NORM(A)= 0.10542399D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 1.5886938D-03 conv= 1.00D-05. + RLE energy= -0.3501879175 + DE(Corr)= -0.35019445 E(CORR)= -559.19430327 Delta=-7.44D-04 + NORM(A)= 0.10542461D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 6.1356518D-04 conv= 1.00D-05. + RLE energy= -0.3501897628 + DE(Corr)= -0.35019056 E(CORR)= -559.19429937 Delta= 3.89D-06 + NORM(A)= 0.10542468D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 2.1613297D-04 conv= 1.00D-05. + RLE energy= -0.3501894067 + DE(Corr)= -0.35018827 E(CORR)= -559.19429708 Delta= 2.29D-06 + NORM(A)= 0.10542471D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 8.0622866D-05 conv= 1.00D-05. + RLE energy= -0.3501898276 + DE(Corr)= -0.35018942 E(CORR)= -559.19429824 Delta=-1.15D-06 + NORM(A)= 0.10542471D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 2.6007853D-05 conv= 1.00D-05. + RLE energy= -0.3501896192 + DE(Corr)= -0.35018957 E(CORR)= -559.19429839 Delta=-1.53D-07 + NORM(A)= 0.10542471D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 9.1315455D-06 conv= 1.00D-05. + RLE energy= -0.3501897809 + DE(Corr)= -0.35018977 E(CORR)= -559.19429859 Delta=-1.96D-07 + NORM(A)= 0.10542472D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 3.7415494D-06 conv= 1.00D-05. + RLE energy= -0.3501897641 + DE(Corr)= -0.35018974 E(CORR)= -559.19429856 Delta= 3.00D-08 + NORM(A)= 0.10542472D+01 + CI/CC converged in 13 iterations to DelEn= 3.00D-08 Conv= 1.00D-07 ErrA1= 3.74D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 11 11 14 14 -0.109879D+00 + Largest amplitude= 1.10D-01 + Time for triples= 7.27 seconds. + T4(CCSD)= -0.73502644D-02 + T5(CCSD)= 0.40815873D-03 + CCSD(T)= -0.55920124066D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:34:36 2019, MaxMem= 33554432 cpu: 13.2 + (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) (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 + O O O O O + Eigenvalues -- -104.93162 -26.35535 -10.65197 -8.12052 -8.11417 + 1 1 F 1S 0.00000 0.99712 -0.00002 0.00010 0.00000 + 2 2S -0.00001 0.01466 0.00025 -0.00022 0.00000 + 3 3S 0.00004 -0.00358 0.00027 0.00003 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00010 + 6 4PZ 0.00000 0.00104 0.00031 -0.00040 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.00016 + 9 5PZ -0.00001 -0.00117 -0.00060 0.00001 0.00000 + 10 6D 0 -0.00002 -0.00031 -0.00042 -0.00017 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 0.00004 + 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 Cl 1S 1.00143 -0.00001 -0.27930 -0.00212 0.00000 + 16 2S -0.00500 -0.00017 1.03640 0.00778 0.00000 + 17 3S 0.00077 -0.00031 0.03413 -0.00089 0.00000 + 18 4S -0.00042 0.00120 -0.00915 0.00034 0.00000 + 19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 0.00000 0.00000 0.99994 + 21 5PZ -0.00007 0.00006 -0.00709 0.99878 0.00000 + 22 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.00025 + 24 6PZ 0.00001 -0.00028 -0.00107 0.00339 0.00000 + 25 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 0.00161 + 27 7PZ 0.00002 -0.00090 0.00041 0.00033 0.00000 + 28 8D 0 0.00001 0.00044 0.00042 -0.00053 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 -0.00037 + 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 -- -8.11417 -1.63310 -1.10569 -0.71561 -0.71561 + 1 1 F 1S 0.00000 -0.22099 0.06867 0.00000 0.00000 + 2 2S 0.00000 0.47202 -0.15347 0.00000 0.00000 + 3 3S 0.00000 0.53156 -0.21349 0.00000 0.00000 + 4 4PX 0.00010 0.00000 0.00000 0.00000 0.62519 + 5 4PY 0.00000 0.00000 0.00000 0.62519 0.00000 + 6 4PZ 0.00000 0.05311 0.15924 0.00000 0.00000 + 7 5PX -0.00016 0.00000 0.00000 0.00000 0.42765 + 8 5PY 0.00000 0.00000 0.00000 0.42765 0.00000 + 9 5PZ 0.00000 0.03901 0.08854 0.00000 0.00000 + 10 6D 0 0.00000 0.00852 0.01071 0.00000 0.00000 + 11 6D+1 0.00004 0.00000 0.00000 0.00000 0.01462 + 12 6D-1 0.00000 0.00000 0.00000 0.01462 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 Cl 1S 0.00000 0.01859 0.08035 0.00000 0.00000 + 16 2S 0.00000 -0.06490 -0.28242 0.00000 0.00000 + 17 3S 0.00000 0.10934 0.50008 0.00000 0.00000 + 18 4S 0.00000 0.07757 0.49830 0.00000 0.00000 + 19 5PX 0.99994 0.00000 0.00000 0.00000 -0.08791 + 20 5PY 0.00000 0.00000 0.00000 -0.08791 0.00000 + 21 5PZ 0.00000 0.04054 -0.00079 0.00000 0.00000 + 22 6PX -0.00025 0.00000 0.00000 0.00000 0.20882 + 23 6PY 0.00000 0.00000 0.00000 0.20882 0.00000 + 24 6PZ 0.00000 -0.07963 0.00249 0.00000 0.00000 + 25 7PX 0.00161 0.00000 0.00000 0.00000 0.13204 + 26 7PY 0.00000 0.00000 0.00000 0.13204 0.00000 + 27 7PZ 0.00000 -0.01251 0.01923 0.00000 0.00000 + 28 8D 0 0.00000 0.02999 0.00601 0.00000 0.00000 + 29 8D+1 -0.00037 0.00000 0.00000 0.00000 -0.03683 + 30 8D-1 0.00000 0.00000 0.00000 -0.03683 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 + O O O V V + Eigenvalues -- -0.68509 -0.49266 -0.49266 0.06838 0.69068 + 1 1 F 1S 0.03137 0.00000 0.00000 -0.05254 -0.01040 + 2 2S -0.08197 0.00000 0.00000 0.08635 -0.06398 + 3 3S -0.10085 0.00000 0.00000 0.41008 0.49712 + 4 4PX 0.00000 0.00000 -0.26553 0.00000 0.00000 + 5 4PY 0.00000 -0.26553 0.00000 0.00000 0.00000 + 6 4PZ 0.48906 0.00000 0.00000 0.38247 -0.23900 + 7 5PX 0.00000 0.00000 -0.21252 0.00000 0.00000 + 8 5PY 0.00000 -0.21252 0.00000 0.00000 0.00000 + 9 5PZ 0.36259 0.00000 0.00000 0.44695 0.16305 + 10 6D 0 0.02031 0.00000 0.00000 -0.00032 0.03747 + 11 6D+1 0.00000 0.00000 0.00188 0.00000 0.00000 + 12 6D-1 0.00000 0.00188 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 Cl 1S -0.02051 0.00000 0.00000 -0.01966 0.01036 + 16 2S 0.08227 0.00000 0.00000 0.07510 0.04728 + 17 3S -0.11891 0.00000 0.00000 -0.12629 0.19593 + 18 4S -0.25006 0.00000 0.00000 -0.27296 -0.33754 + 19 5PX 0.00000 0.00000 -0.26131 0.00000 0.00000 + 20 5PY 0.00000 -0.26131 0.00000 0.00000 0.00000 + 21 5PZ 0.16707 0.00000 0.00000 -0.20000 0.29824 + 22 6PX 0.00000 0.00000 0.65136 0.00000 0.00000 + 23 6PY 0.00000 0.65136 0.00000 0.00000 0.00000 + 24 6PZ -0.39116 0.00000 0.00000 0.47702 -1.17869 + 25 7PX 0.00000 0.00000 0.45715 0.00000 0.00000 + 26 7PY 0.00000 0.45715 0.00000 0.00000 0.00000 + 27 7PZ -0.16024 0.00000 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0.00003 -0.00089 -0.00933 0.00000 0.00000 + 18 4S 0.00038 -0.00435 -0.02098 0.00000 0.00000 + 19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PZ 0.00000 -0.00001 -0.00016 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.00114 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.00114 + 24 6PZ -0.00007 0.00080 0.00135 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.00470 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.00470 + 27 7PZ 0.00019 -0.00243 -0.00551 0.00000 0.00000 + 28 8D 0 -0.00009 0.00165 0.00304 0.00000 0.00000 + 29 8D+1 0.00000 0.00000 0.00000 0.00212 0.00000 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00212 + 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 0.53472 + 7 5PX 0.00000 0.45609 + 8 5PY 0.00000 0.00000 0.45609 + 9 5PZ 0.18976 0.00000 0.00000 0.28167 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00120 + 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 Cl 1S 0.00000 0.00000 0.00000 0.00001 0.00000 + 16 2S -0.00001 0.00000 0.00000 0.00024 0.00000 + 17 3S 0.00228 0.00000 0.00000 0.00329 0.00034 + 18 4S -0.00600 0.00000 0.00000 -0.03232 0.00007 + 19 5PX 0.00000 0.00036 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 0.00036 0.00000 0.00000 + 21 5PZ -0.00024 0.00000 0.00000 -0.00624 -0.00002 + 22 6PX 0.00000 -0.01127 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00000 -0.01127 0.00000 0.00000 + 24 6PZ 0.03417 0.00000 0.00000 0.10370 0.00142 + 25 7PX 0.00000 -0.02351 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00000 -0.02351 0.00000 0.00000 + 27 7PZ 0.01665 0.00000 0.00000 0.03711 0.00013 + 28 8D 0 0.01054 0.00000 0.00000 0.01387 0.00046 + 29 8D+1 0.00000 0.00730 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00000 0.00730 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 0.00043 + 12 6D-1 0.00000 0.00043 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + 15 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.17620 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.17684 + 17 3S 0.00000 0.00000 0.00000 0.00000 -0.00377 + 18 4S 0.00000 0.00000 0.00000 0.00000 0.00452 + 19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX 0.00021 0.00000 0.00000 0.00000 0.00000 + 23 6PY 0.00000 0.00021 0.00000 0.00000 0.00000 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX 0.00024 0.00000 0.00000 0.00000 0.00000 + 26 7PY 0.00000 0.00024 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 0.00007 0.00000 0.00000 0.00000 0.00000 + 30 8D-1 0.00000 0.00007 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 2.32990 + 17 3S -0.04063 0.55469 + 18 4S -0.10816 0.48437 0.63386 + 19 5PX 0.00000 0.00000 0.00000 2.15179 + 20 5PY 0.00000 0.00000 0.00000 0.00000 2.15179 + 21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 6PX 0.00000 0.00000 0.00000 -0.12847 0.00000 + 23 6PY 0.00000 0.00000 0.00000 0.00000 -0.12847 + 24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 7PX 0.00000 0.00000 0.00000 -0.02319 0.00000 + 26 7PY 0.00000 0.00000 0.00000 0.00000 -0.02319 + 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 2.05434 + 22 6PX 0.00000 0.93576 + 23 6PY 0.00000 0.00000 0.93576 + 24 6PZ -0.04435 0.00000 0.00000 0.31874 + 25 7PX 0.00000 0.40302 0.00000 0.00000 0.45284 + 26 7PY 0.00000 0.00000 0.40302 0.00000 0.00000 + 27 7PZ -0.00483 0.00000 0.00000 0.07894 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 0.45284 + 27 7PZ 0.00000 0.05241 + 28 8D 0 0.00000 0.00000 0.01223 + 29 8D+1 0.00000 0.00000 0.00000 0.00316 + 30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00316 + 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 F 1S 1.99905 0.99953 0.99953 0.00000 + 2 2S 0.91470 0.45735 0.45735 0.00000 + 3 3S 1.05516 0.52758 0.52758 0.00000 + 4 4PX 1.23656 0.61828 0.61828 0.00000 + 5 4PY 1.23656 0.61828 0.61828 0.00000 + 6 4PZ 0.78187 0.39094 0.39094 0.00000 + 7 5PX 0.74652 0.37326 0.37326 0.00000 + 8 5PY 0.74652 0.37326 0.37326 0.00000 + 9 5PZ 0.59110 0.29555 0.29555 0.00000 + 10 6D 0 0.00361 0.00180 0.00180 0.00000 + 11 6D+1 0.00095 0.00048 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 Wed Mar 27 13:34:37 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\Cl1F1\LOOS\27-Mar-2019\ + 0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\ + 0,1\F\Cl,1,1.64275079\\Version=ES64L-G09RevD.01\State=1-SG\HF=-558.844 + 1088\MP2=-559.1789784\MP3=-559.1897781\PUHF=-558.8441088\PMP2-0=-559.1 + 789784\MP4SDQ=-559.1947564\CCSD=-559.1942986\CCSD(T)=-559.2012407\RMSD + =4.911e-09\PG=C*V [C*(F1Cl1)]\\@ + + + "THE ACADEMIC HIERARCHY" + + + THE PRESIDENT: + LEAPS TALL BUILDINGS IN A SINGLE BOUND, + IS MORE POWERFUL THAN A LOCOMOTIVE, + IS FASTER THAN A SPEEDING BULLET, + WALKS ON WATER, + GIVES POLICY TO GOD. + + THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: + LEAPS SHORT BUILDINGS IN A SINGLE BOUND, + IS MORE POWERFUL THAN A SWITCH ENGINE, + IS JUST AS FAST AS A SPEEDING BULLET, + WALKS ON WATER IF SEA IS CALM, + TALKS WITH GOD. + + PROFESSOR: + LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, + IS ALMOST AS POWERFUL AS A SWITCH ENGINE, + CAN FIRE A SPEEDING BULLET, + WALKS ON WATER IN AN INDOOR SWIMMING POOL, + TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. + + ASSOCIATE PROFESSOR: + BARELY CLEARS A QUONSET HUT, + LOSES TUG OF WAR WITH LOCOMOTIVE, + MISFIRES FREQUENTLY, + SWIMS WELL, + IS OCCASIONALLY ADDRESSED BY GOD. + + ASSISTANT PROFESSOR: + MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, + IS RUN OVER BY LOCOMOTIVES, + CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, + DOG PADDLES, + TALKS TO ANIMALS. + + GRADUATE STUDENT: + RUNS INTO BUILDINGS, + RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, + IS NOT ISSUED AMMUNITION, + CAN STAY AFLOAT WITH A LIFE JACKET, + TALKS TO WALLS. + + UNDERGRADUATE AND WORK STUDY STUDENT: + FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, + SAYS, "LOOK AT THE CHOO-CHOO," + WETS HIMSELF WITH A WATER PISTOL, + PLAYS IN MUD PUDDLES, + MUMBLES TO HIMSELF. + + DEPARTMENT SECRETARY: + LIFTS TALL BUILDINGS AND WALKS UNDER THEM, + KICKS LOCOMOTIVES OFF THE TRACKS, + CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, + FREEZES WATER WITH A SINGLE GLANCE, + IS GOD. + Job cpu time: 0 days 0 hours 0 minutes 15.8 seconds. + File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:34:37 2019. diff --git a/G09/Molecules/vdz/small_core/ClF.xyz b/G09/Molecules/vdz/small_core/ClF.xyz new file mode 100644 index 0000000..c6102ea --- /dev/null +++ b/G09/Molecules/vdz/small_core/ClF.xyz @@ -0,0 +1,5 @@ +0,1 +F +Cl,1,R1 + +R1=1.64275079 diff --git a/G09/Molecules/vdz/small_core/ClO.inp b/G09/Molecules/vdz/small_core/ClO.inp new file mode 100644 index 0000000..788fd14 --- /dev/null +++ b/G09/Molecules/vdz/small_core/ClO.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint + +G2 + +0,2 +Cl +O,1,R + +R=1.59262773 diff --git a/G09/Molecules/vdz/small_core/ClO.out b/G09/Molecules/vdz/small_core/ClO.out new file mode 100644 index 0000000..797a1ba --- /dev/null +++ b/G09/Molecules/vdz/small_core/ClO.out @@ -0,0 +1,1564 @@ + 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/41747/Gau-2717.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2718. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:34:37 2019, MaxMem= 0 cpu: 0.1 + (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 13:34:37 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 + 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 13:34:37 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: 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 Wed Mar 27 13:34:38 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= 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 Wed Mar 27 13:34:38 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 13:34:38 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= -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 Wed Mar 27 13:34:38 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=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 Wed Mar 27 13:34:39 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= 1.62D-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 3.12D-06 + Largest core mixing into a valence orbital is 2.27D-06 + Largest valence mixing into a core orbital is 3.14D-06 + Largest core mixing into a valence orbital is 2.29D-06 + Range of M.O.s used for correlation: 2 32 + NBasis= 32 NAE= 13 NBE= 12 NFC= 1 NFV= 0 + NROrb= 31 NOA= 12 NOB= 11 NVA= 19 NVB= 20 + Singles contribution to E2= -0.3639735164D-02 + Leave Link 801 at Wed Mar 27 13:34:40 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= 12 LenV= 33354900 + LASXX= 31491 LTotXX= 31491 LenRXX= 31491 + LTotAB= 41274 MaxLAS= 221340 LenRXY= 221340 + NonZer= 238080 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 973727 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 12. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 11 LenV= 33354900 + LASXX= 30143 LTotXX= 30143 LenRXX= 202895 + LTotAB= 14718 MaxLAS= 202895 LenRXY= 14718 + NonZer= 218240 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 938509 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 11. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1229149069D-01 E2= -0.4290631482D-01 + alpha-beta T2 = 0.6638787482D-01 E2= -0.2151086476D+00 + beta-beta T2 = 0.1204782906D-01 E2= -0.3494110714D-01 + ANorm= 0.1045152950D+01 + E2 = -0.2965958047D+00 EUMP2 = -0.53454772164695D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.53425112584D+03 E(PMP2)= -0.53454772165D+03 + Leave Link 804 at Wed Mar 27 13:34:40 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=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= 386 + NAB= 132 NAA= 66 NBB= 55. + DD1Dir will call FoFMem 1 times, MxPair= 386 + NAB= 132 NAA= 66 NBB= 55. + MP4(R+Q)= 0.22398246D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.9306385D-02 conv= 1.00D-05. + RLE energy= -0.2913406670 + E3= -0.17068488D-01 EROMP3= -0.53456479014D+03 + E4(SDQ)= -0.55207525D-02 ROMP4(SDQ)= -0.53457031089D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.29124354 E(Corr)= -534.54236938 + NORM(A)= 0.10431757D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 386 + NAB= 132 NAA= 66 NBB= 55. + Norm of the A-vectors is 3.7427702D-01 conv= 1.00D-05. + RLE energy= -0.2947735060 + DE(Corr)= -0.30802965 E(CORR)= -534.55915549 Delta=-1.68D-02 + NORM(A)= 0.10443662D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 386 + NAB= 132 NAA= 66 NBB= 55. + Norm of the A-vectors is 3.1041047D-01 conv= 1.00D-05. + RLE energy= -0.3051050118 + DE(Corr)= -0.30983475 E(CORR)= -534.56096059 Delta=-1.81D-03 + NORM(A)= 0.10495076D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 386 + NAB= 132 NAA= 66 NBB= 55. + Norm of the A-vectors is 1.9815761D-01 conv= 1.00D-05. + RLE energy= -0.4444549833 + DE(Corr)= -0.31343670 E(CORR)= -534.56456255 Delta=-3.60D-03 + NORM(A)= 0.13609004D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 386 + NAB= 132 NAA= 66 NBB= 55. + Norm of the A-vectors is 1.5392511D+00 conv= 1.00D-05. + RLE energy= -0.3468359752 + DE(Corr)= -0.36903052 E(CORR)= -534.62015636 Delta=-5.56D-02 + NORM(A)= 0.11118378D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 386 + NAB= 132 NAA= 66 NBB= 55. + Norm of the A-vectors is 3.5551938D-01 conv= 1.00D-05. + RLE energy= -0.3209820399 + DE(Corr)= -0.33313287 E(CORR)= -534.58425871 Delta= 3.59D-02 + NORM(A)= 0.10705208D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 386 + NAB= 132 NAA= 66 NBB= 55. + Norm of the A-vectors is 1.9486139D-02 conv= 1.00D-05. + RLE energy= -0.3220646575 + DE(Corr)= -0.32172344 E(CORR)= -534.57284928 Delta= 1.14D-02 + NORM(A)= 0.10737335D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 386 + NAB= 132 NAA= 66 NBB= 55. + Norm of the A-vectors is 6.5243177D-03 conv= 1.00D-05. + RLE energy= -0.3223872313 + DE(Corr)= -0.32218854 E(CORR)= -534.57331438 Delta=-4.65D-04 + NORM(A)= 0.10751122D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 386 + NAB= 132 NAA= 66 NBB= 55. + Norm of the A-vectors is 2.8056646D-03 conv= 1.00D-05. + RLE energy= -0.3223370275 + DE(Corr)= -0.32236381 E(CORR)= -534.57348965 Delta=-1.75D-04 + NORM(A)= 0.10749633D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 386 + NAB= 132 NAA= 66 NBB= 55. + Norm of the A-vectors is 1.3600115D-03 conv= 1.00D-05. + RLE energy= -0.3223102003 + DE(Corr)= -0.32232636 E(CORR)= -534.57345220 Delta= 3.74D-05 + NORM(A)= 0.10748991D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 386 + NAB= 132 NAA= 66 NBB= 55. + Norm of the A-vectors is 4.1246140D-04 conv= 1.00D-05. + RLE energy= -0.3223075315 + DE(Corr)= -0.32231227 E(CORR)= -534.57343811 Delta= 1.41D-05 + NORM(A)= 0.10748695D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 386 + NAB= 132 NAA= 66 NBB= 55. + Norm of the A-vectors is 1.4636905D-04 conv= 1.00D-05. + RLE energy= -0.3223094348 + DE(Corr)= -0.32230833 E(CORR)= -534.57343417 Delta= 3.95D-06 + NORM(A)= 0.10748721D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 386 + NAB= 132 NAA= 66 NBB= 55. + Norm of the A-vectors is 6.0244109D-05 conv= 1.00D-05. + RLE energy= -0.3223090434 + DE(Corr)= -0.32230886 E(CORR)= -534.57343470 Delta=-5.34D-07 + NORM(A)= 0.10748751D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 386 + NAB= 132 NAA= 66 NBB= 55. + Norm of the A-vectors is 2.4147766D-05 conv= 1.00D-05. + RLE energy= -0.3223094697 + DE(Corr)= -0.32230934 E(CORR)= -534.57343518 Delta=-4.80D-07 + NORM(A)= 0.10748756D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 386 + NAB= 132 NAA= 66 NBB= 55. + Norm of the A-vectors is 1.0608041D-05 conv= 1.00D-05. + RLE energy= -0.3223091829 + DE(Corr)= -0.32230925 E(CORR)= -534.57343509 Delta= 8.86D-08 + NORM(A)= 0.10748755D+01 + Iteration Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 386 + NAB= 132 NAA= 66 NBB= 55. + Norm of the A-vectors is 3.3809665D-06 conv= 1.00D-05. + RLE energy= -0.3223092336 + DE(Corr)= -0.32230926 E(CORR)= -534.57343510 Delta=-9.32D-09 + NORM(A)= 0.10748752D+01 + CI/CC converged in 16 iterations to DelEn=-9.32D-09 Conv= 1.00D-07 ErrA1= 3.38D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + BB 11 13 0.188072D+00 + Largest amplitude= 1.88D-01 + Time for triples= 20.28 seconds. + T4(CCSD)= -0.94921063D-02 + T5(CCSD)= 0.15939575D-02 + CCSD(T)= -0.53458133325D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:35:38 2019, MaxMem= 33554432 cpu: 30.7 + (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 (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 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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 Wed Mar 27 13:35:38 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\Cl1O1(2)\LOOS\27-Mar-20 + 19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G + 2\\0,2\Cl\O,1,1.59262773\\Version=ES64L-G09RevD.01\HF=-534.2511258\MP2 + =-534.5477216\MP3=-534.5647901\PUHF=-534.2511258\PMP2-0=-534.5477216\M + P4SDQ=-534.5703109\CCSD=-534.5734351\CCSD(T)=-534.5813333\RMSD=9.848e- + 09\PG=C*V [C*(O1Cl1)]\\@ + + + 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 0 minutes 33.9 seconds. + File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:35:39 2019. diff --git a/G09/Molecules/vdz/small_core/ClO.xyz b/G09/Molecules/vdz/small_core/ClO.xyz new file mode 100644 index 0000000..880a367 --- /dev/null +++ b/G09/Molecules/vdz/small_core/ClO.xyz @@ -0,0 +1,5 @@ +0,2 +Cl +O,1,R + +R=1.59262773 diff --git a/G09/Molecules/vdz/small_core/F2.inp b/G09/Molecules/vdz/small_core/F2.inp new file mode 100644 index 0000000..100cd68 --- /dev/null +++ b/G09/Molecules/vdz/small_core/F2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint + +G2 + +0,1 +F +F,1,FF + +FF=1.38792514 diff --git a/G09/Molecules/vdz/small_core/F2.out b/G09/Molecules/vdz/small_core/F2.out new file mode 100644 index 0000000..d6ec738 --- /dev/null +++ b/G09/Molecules/vdz/small_core/F2.out @@ -0,0 +1,1232 @@ + 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/41747/Gau-2725.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2726. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:35:39 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 13:35:39 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 + 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 13:35:39 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 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 Wed Mar 27 13:35:40 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= 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 Wed Mar 27 13:35:40 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 13:35:40 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= -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 Wed Mar 27 13:35:40 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=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 Wed Mar 27 13:35:41 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 + Range of M.O.s used for correlation: 1 28 + NBasis= 28 NAE= 9 NBE= 9 NFC= 0 NFV= 0 + NROrb= 28 NOA= 9 NOB= 9 NVA= 19 NVB= 19 + Singles contribution to E2= -0.2715885744D-15 + Leave Link 801 at Wed Mar 27 13:35:41 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= 9 LenV= 33371534 + LASXX= 9524 LTotXX= 9524 LenRXX= 21654 + LTotAB= 12130 MaxLAS= 71064 LenRXY= 0 + NonZer= 31178 LenScr= 720896 LnRSAI= 71064 + LnScr1= 720896 LExtra= 0 Total= 1534510 + 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= 33371534 + LASXX= 9524 LTotXX= 9524 LenRXX= 15130 + LTotAB= 5606 MaxLAS= 71064 LenRXY= 0 + NonZer= 24654 LenScr= 720896 LnRSAI= 71064 + LnScr1= 720896 LExtra= 0 Total= 1527986 + 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 = 0.1061528325D-01 E2= -0.5124453460D-01 + alpha-beta T2 = 0.6915423052D-01 E2= -0.2928859854D+00 + beta-beta T2 = 0.1061528325D-01 E2= -0.5124453460D-01 + ANorm= 0.1044214919D+01 + E2 = -0.3953750546D+00 EUMP2 = -0.19908297002886D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.19868759497D+03 E(PMP2)= -0.19908297003D+03 + Leave Link 804 at Wed Mar 27 13:35:41 2019, MaxMem= 33554432 cpu: 0.2 + (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=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= 234 + NAB= 81 NAA= 36 NBB= 36. + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + MP4(R+Q)= 0.81058412D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.6075698D-02 conv= 1.00D-05. + RLE energy= -0.3891560560 + E3= -0.17874584D-02 EROMP3= -0.19908475749D+03 + E4(SDQ)= -0.66091693D-02 ROMP4(SDQ)= -0.19909136666D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.38905667 E(Corr)= -199.07665165 + NORM(A)= 0.10419444D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 3.9219494D-01 conv= 1.00D-05. + RLE energy= -0.3895370027 + DE(Corr)= -0.39062494 E(CORR)= -199.07821991 Delta=-1.57D-03 + NORM(A)= 0.10420999D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 3.0253993D-01 conv= 1.00D-05. + RLE energy= -0.3950414743 + DE(Corr)= -0.39329648 E(CORR)= -199.08089145 Delta=-2.67D-03 + NORM(A)= 0.10444487D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 2.1928137D-01 conv= 1.00D-05. + RLE energy= -0.4038675075 + DE(Corr)= -0.39607705 E(CORR)= -199.08367202 Delta=-2.78D-03 + NORM(A)= 0.10512135D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 2.0495625D-02 conv= 1.00D-05. + RLE energy= -0.4031233907 + DE(Corr)= -0.40405082 E(CORR)= -199.09164579 Delta=-7.97D-03 + NORM(A)= 0.10506202D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.4532321D-02 conv= 1.00D-05. + RLE energy= -0.4035887268 + DE(Corr)= -0.40312036 E(CORR)= -199.09071534 Delta= 9.30D-04 + NORM(A)= 0.10511206D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.5850358D-03 conv= 1.00D-05. + RLE energy= -0.4035998657 + DE(Corr)= -0.40360220 E(CORR)= -199.09119717 Delta=-4.82D-04 + NORM(A)= 0.10511359D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 5.0488697D-04 conv= 1.00D-05. + RLE energy= -0.4036016056 + DE(Corr)= -0.40360223 E(CORR)= -199.09119720 Delta=-2.93D-08 + NORM(A)= 0.10511345D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.5289494D-04 conv= 1.00D-05. + RLE energy= -0.4036016500 + DE(Corr)= -0.40360159 E(CORR)= -199.09119656 Delta= 6.37D-07 + NORM(A)= 0.10511348D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 5.7977758D-05 conv= 1.00D-05. + RLE energy= -0.4036021373 + DE(Corr)= -0.40360168 E(CORR)= -199.09119665 Delta=-9.07D-08 + NORM(A)= 0.10511350D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.1879637D-05 conv= 1.00D-05. + RLE energy= -0.4036021446 + DE(Corr)= -0.40360203 E(CORR)= -199.09119700 Delta=-3.49D-07 + NORM(A)= 0.10511351D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 2.1839793D-06 conv= 1.00D-05. + RLE energy= -0.4036020523 + DE(Corr)= -0.40360205 E(CORR)= -199.09119703 Delta=-2.16D-08 + NORM(A)= 0.10511351D+01 + CI/CC converged in 12 iterations to DelEn=-2.16D-08 Conv= 1.00D-07 ErrA1= 2.18D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 7 7 10 10 -0.174592D+00 + Largest amplitude= 1.75D-01 + Time for triples= 4.56 seconds. + T4(CCSD)= -0.89970930D-02 + T5(CCSD)= 0.39519675D-03 + CCSD(T)= -0.19909979892D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:36:05 2019, MaxMem= 33554432 cpu: 9.1 + (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) (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 -- -26.43032 -26.43006 -1.78066 -1.49317 -0.81193 + 1 1 F 1S 0.70506 0.70512 -0.15806 -0.16950 0.00000 + 2 2S 0.00996 0.01032 0.34172 0.37582 0.00000 + 3 3S -0.00150 -0.00297 0.35072 0.43313 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.47110 + 6 4PZ -0.00079 -0.00059 -0.07190 0.06226 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.30003 + 9 5PZ 0.00025 0.00125 -0.03332 0.02079 0.00000 + 10 6D 0 -0.00025 -0.00039 0.01258 -0.00392 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 -0.01199 + 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 0.70506 -0.70512 -0.15806 0.16950 0.00000 + 16 2S 0.00996 -0.01032 0.34172 -0.37582 0.00000 + 17 3S -0.00150 0.00297 0.35072 -0.43313 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.47110 + 20 4PZ 0.00079 -0.00059 0.07190 0.06226 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.30003 + 23 5PZ -0.00025 0.00125 0.03332 0.02079 0.00000 + 24 6D 0 -0.00025 0.00039 0.01258 0.00392 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 0.01199 + 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 + (PIU)--O (SGG)--O (PIG)--O (PIG)--O (SGU)--V + Eigenvalues -- -0.81193 -0.75340 -0.65797 -0.65797 0.11569 + 1 1 F 1S 0.00000 -0.03668 0.00000 0.00000 0.05242 + 2 2S 0.00000 0.09173 0.00000 0.00000 -0.11986 + 3 3S 0.00000 0.14745 0.00000 0.00000 -0.30464 + 4 4PX 0.47110 0.00000 0.51610 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.51610 0.00000 + 6 4PZ 0.00000 0.44624 0.00000 0.00000 0.50395 + 7 5PX 0.30003 0.00000 0.34805 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.34805 0.00000 + 9 5PZ 0.00000 0.29107 0.00000 0.00000 0.57862 + 10 6D 0 0.00000 -0.02665 0.00000 0.00000 0.01054 + 11 6D+1 -0.01199 0.00000 -0.00038 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 -0.00038 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 -0.03668 0.00000 0.00000 -0.05242 + 16 2S 0.00000 0.09173 0.00000 0.00000 0.11986 + 17 3S 0.00000 0.14745 0.00000 0.00000 0.30464 + 18 4PX 0.47110 0.00000 -0.51610 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 -0.51610 0.00000 + 20 4PZ 0.00000 -0.44624 0.00000 0.00000 0.50395 + 21 5PX 0.30003 0.00000 -0.34805 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 -0.34805 0.00000 + 23 5PZ 0.00000 -0.29107 0.00000 0.00000 0.57862 + 24 6D 0 0.00000 -0.02665 0.00000 0.00000 -0.01054 + 25 6D+1 0.01199 0.00000 -0.00038 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 -0.00038 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 + (PIU)--V (PIU)--V (SGU)--V (PIG)--V (PIG)--V + Eigenvalues -- 1.31296 1.31296 1.34585 1.49659 1.49659 + 1 1 F 1S 0.00000 0.00000 0.04231 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.22693 0.00000 0.00000 + 3 3S 0.00000 0.00000 -0.26667 0.00000 0.00000 + 4 4PX 0.00000 0.65770 0.00000 0.00000 -0.63617 + 5 4PY 0.65770 0.00000 0.00000 -0.63617 0.00000 + 6 4PZ 0.00000 0.00000 -0.61154 0.00000 0.00000 + 7 5PX 0.00000 -0.64274 0.00000 0.00000 0.91125 + 8 5PY -0.64274 0.00000 0.00000 0.91125 0.00000 + 9 5PZ 0.00000 0.00000 1.12838 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 -0.00799 0.00000 0.00000 + 11 6D+1 0.00000 0.01241 0.00000 0.00000 0.03150 + 12 6D-1 0.01241 0.00000 0.00000 0.03150 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 -0.04231 0.00000 0.00000 + 16 2S 0.00000 0.00000 0.22693 0.00000 0.00000 + 17 3S 0.00000 0.00000 0.26667 0.00000 0.00000 + 18 4PX 0.00000 0.65770 0.00000 0.00000 0.63617 + 19 4PY 0.65770 0.00000 0.00000 0.63617 0.00000 + 20 4PZ 0.00000 0.00000 -0.61154 0.00000 0.00000 + 21 5PX 0.00000 -0.64274 0.00000 0.00000 -0.91125 + 22 5PY -0.64274 0.00000 0.00000 -0.91125 0.00000 + 23 5PZ 0.00000 0.00000 1.12838 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 0.00799 0.00000 0.00000 + 25 6D+1 0.00000 -0.01241 0.00000 0.00000 0.03150 + 26 6D-1 -0.01241 0.00000 0.00000 0.03150 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 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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 Wed Mar 27 13:36:05 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\F2\LOOS\27-Mar-2019\0\\ + #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\0,1 + \F\F,1,1.38792514\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-198.687595 + \MP2=-199.08297\MP3=-199.0847575\PUHF=-198.687595\PMP2-0=-199.08297\MP + 4SDQ=-199.0913667\CCSD=-199.091197\CCSD(T)=-199.0997989\RMSD=6.121e-09 + \PG=D*H [C*(F1.F1)]\\@ + + + PERICLES, SOPHOCLES, + PELOPONESIAN WAR, + FRENCH VERBS, LATIN VERBS + H2SO4. + Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. + File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:36:05 2019. diff --git a/G09/Molecules/vdz/small_core/F2.xyz b/G09/Molecules/vdz/small_core/F2.xyz new file mode 100644 index 0000000..987043f --- /dev/null +++ b/G09/Molecules/vdz/small_core/F2.xyz @@ -0,0 +1,5 @@ +0,1 +F +F,1,FF + +FF=1.38792514 diff --git a/G09/Molecules/vdz/small_core/H2CO.inp b/G09/Molecules/vdz/small_core/H2CO.inp new file mode 100644 index 0000000..82d4f55 --- /dev/null +++ b/G09/Molecules/vdz/small_core/H2CO.inp @@ -0,0 +1,13 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) 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/small_core/H2CO.out b/G09/Molecules/vdz/small_core/H2CO.out new file mode 100644 index 0000000..e2eb391 --- /dev/null +++ b/G09/Molecules/vdz/small_core/H2CO.out @@ -0,0 +1,1702 @@ + 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/41747/Gau-2727.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2728. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:36:05 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 + 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 13:36:06 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 + 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 13:36:06 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: 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 Wed Mar 27 13:36:06 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 Wed Mar 27 13:36:06 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 13:36:06 2019, MaxMem= 33554432 cpu: 0.1 + (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 Wed Mar 27 13:36:07 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=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 Wed Mar 27 13:36:07 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 + Range of M.O.s used for correlation: 1 38 + NBasis= 38 NAE= 8 NBE= 8 NFC= 0 NFV= 0 + NROrb= 38 NOA= 8 NOB= 8 NVA= 30 NVB= 30 + Singles contribution to E2= -0.1583962393D-15 + Leave Link 801 at Wed Mar 27 13:36:08 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= 8 LenV= 33353786 + LASXX= 48574 LTotXX= 48574 LenRXX= 105025 + LTotAB= 56451 MaxLAS= 210672 LenRXY= 0 + NonZer= 153599 LenScr= 720896 LnRSAI= 210672 + LnScr1= 720896 LExtra= 0 Total= 1757489 + 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= 33353786 + LASXX= 48574 LTotXX= 48574 LenRXX= 83263 + LTotAB= 34689 MaxLAS= 210672 LenRXY= 0 + NonZer= 131837 LenScr= 720896 LnRSAI= 210672 + LnScr1= 720896 LExtra= 0 Total= 1735727 + 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 = 0.1186567979D-01 E2= -0.4004896970D-01 + alpha-beta T2 = 0.7415511084D-01 E2= -0.2408455286D+00 + beta-beta T2 = 0.1186567979D-01 E2= -0.4004896970D-01 + ANorm= 0.1047800778D+01 + E2 = -0.3209434680D+00 EUMP2 = -0.11419739847575D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.11387645501D+03 E(PMP2)= -0.11419739848D+03 + Leave Link 804 at Wed Mar 27 13:36:08 2019, MaxMem= 33554432 cpu: 0.4 + (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=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= 184 + NAB= 64 NAA= 28 NBB= 28. + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + MP4(R+Q)= 0.13263939D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.9664358D-02 conv= 1.00D-05. + RLE energy= -0.3158787269 + E3= -0.81179912D-02 EROMP3= -0.11420551647D+03 + E4(SDQ)= -0.78637264D-02 ROMP4(SDQ)= -0.11421338019D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.31579752 E(Corr)= -114.19225253 + NORM(A)= 0.10458576D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 4.0516726D-01 conv= 1.00D-05. + RLE energy= -0.3173711864 + DE(Corr)= -0.32335623 E(CORR)= -114.19981124 Delta=-7.56D-03 + NORM(A)= 0.10463139D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 3.3693961D-01 conv= 1.00D-05. + RLE energy= -0.3243833443 + DE(Corr)= -0.32538664 E(CORR)= -114.20184164 Delta=-2.03D-03 + NORM(A)= 0.10495445D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 2.3608847D-01 conv= 1.00D-05. + RLE energy= -0.3385351007 + DE(Corr)= -0.32861075 E(CORR)= -114.20506575 Delta=-3.22D-03 + NORM(A)= 0.10608003D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 5.1979112D-02 conv= 1.00D-05. + RLE energy= -0.3350157688 + DE(Corr)= -0.33787446 E(CORR)= -114.21432947 Delta=-9.26D-03 + NORM(A)= 0.10577826D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 2.8868710D-02 conv= 1.00D-05. + RLE energy= -0.3364259341 + DE(Corr)= -0.33547642 E(CORR)= -114.21193142 Delta= 2.40D-03 + NORM(A)= 0.10592189D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.3363026D-03 conv= 1.00D-05. + RLE energy= -0.3364216684 + DE(Corr)= -0.33642979 E(CORR)= -114.21288480 Delta=-9.53D-04 + NORM(A)= 0.10592272D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 5.4532062D-04 conv= 1.00D-05. + RLE energy= -0.3364234610 + DE(Corr)= -0.33642514 E(CORR)= -114.21288015 Delta= 4.65D-06 + NORM(A)= 0.10592270D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.7102960D-04 conv= 1.00D-05. + RLE energy= -0.3364228233 + DE(Corr)= -0.33642171 E(CORR)= -114.21287672 Delta= 3.43D-06 + NORM(A)= 0.10592277D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 5.8102349D-05 conv= 1.00D-05. + RLE energy= -0.3364227959 + DE(Corr)= -0.33642271 E(CORR)= -114.21287772 Delta=-9.98D-07 + NORM(A)= 0.10592277D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 2.5333409D-05 conv= 1.00D-05. + RLE energy= -0.3364227559 + DE(Corr)= -0.33642262 E(CORR)= -114.21287763 Delta= 9.37D-08 + NORM(A)= 0.10592278D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 7.2981372D-06 conv= 1.00D-05. + RLE energy= -0.3364228482 + DE(Corr)= -0.33642284 E(CORR)= -114.21287784 Delta=-2.17D-07 + NORM(A)= 0.10592279D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 3.4275984D-06 conv= 1.00D-05. + RLE energy= -0.3364228479 + DE(Corr)= -0.33642284 E(CORR)= -114.21287785 Delta=-2.41D-09 + NORM(A)= 0.10592279D+01 + CI/CC converged in 13 iterations to DelEn=-2.41D-09 Conv= 1.00D-07 ErrA1= 3.43D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 7 7 9 9 -0.124270D+00 + Largest amplitude= 1.24D-01 + Time for triples= 53.70 seconds. + T4(CCSD)= -0.10906160D-01 + T5(CCSD)= 0.97134590D-03 + CCSD(T)= -0.11422281266D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:37:58 2019, MaxMem= 33554432 cpu: 61.7 + (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) (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 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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 Wed Mar 27 13:37:59 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\C1H2O1\LOOS\27-Mar-2019 + \0\\#p ROCCSD(T,FreezeInnerNobleGasCore) 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\\Version=ES64L-G09RevD.01\State=1-A1\HF=-113.876455 + \MP2=-114.1973985\MP3=-114.2055165\PUHF=-113.876455\PMP2-0=-114.197398 + 5\MP4SDQ=-114.2133802\CCSD=-114.2128778\CCSD(T)=-114.2228127\RMSD=3.58 + 7e-09\PG=C02V [C2(C1O1),SGV(H2)]\\@ + + + A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG + WHICH IS BUT SAYING IN OTHER WORDS, + THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. + + -- JONATHAN SWIFT + Job cpu time: 0 days 0 hours 1 minutes 4.1 seconds. + File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:37:59 2019. diff --git a/G09/Molecules/vdz/small_core/H2CO.xyz b/G09/Molecules/vdz/small_core/H2CO.xyz new file mode 100644 index 0000000..4317c1b --- /dev/null +++ b/G09/Molecules/vdz/small_core/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/small_core/H2O.inp b/G09/Molecules/vdz/small_core/H2O.inp new file mode 100644 index 0000000..c777643 --- /dev/null +++ b/G09/Molecules/vdz/small_core/H2O.inp @@ -0,0 +1,11 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) 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/small_core/H2O.out b/G09/Molecules/vdz/small_core/H2O.out new file mode 100644 index 0000000..6fbc07d --- /dev/null +++ b/G09/Molecules/vdz/small_core/H2O.out @@ -0,0 +1,1098 @@ + 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/41747/Gau-2733.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2734. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:37:59 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 Wed Mar 27 13:37:59 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 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 13:38:00 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: 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 Wed Mar 27 13:38:00 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= 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 Wed Mar 27 13:38:00 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 13:38:00 2019, MaxMem= 33554432 cpu: 0.1 + (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 Wed Mar 27 13:38:00 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=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 Wed Mar 27 13:38:01 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= 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 + Range of M.O.s used for correlation: 1 24 + NBasis= 24 NAE= 5 NBE= 5 NFC= 0 NFV= 0 + NROrb= 24 NOA= 5 NOB= 5 NVA= 19 NVB= 19 + Singles contribution to E2= -0.2566131503D-16 + Leave Link 801 at Wed Mar 27 13:38:01 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= 33378170 + LASXX= 7435 LTotXX= 7435 LenRXX= 16533 + LTotAB= 9098 MaxLAS= 30240 LenRXY= 0 + NonZer= 23968 LenScr= 720896 LnRSAI= 30240 + LnScr1= 720896 LExtra= 0 Total= 1488565 + 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= 33378170 + LASXX= 7435 LTotXX= 7435 LenRXX= 13151 + LTotAB= 5716 MaxLAS= 30240 LenRXY= 0 + NonZer= 20586 LenScr= 720896 LnRSAI= 30240 + LnScr1= 720896 LExtra= 0 Total= 1485183 + 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 = 0.6311676475D-02 E2= -0.2579815293D-01 + alpha-beta T2 = 0.3777337643D-01 E2= -0.1527840168D+00 + beta-beta T2 = 0.6311676475D-02 E2= -0.2579815293D-01 + ANorm= 0.1024888642D+01 + E2 = -0.2043803227D+00 EUMP2 = -0.76230906591369D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.76026526269D+02 E(PMP2)= -0.76230906591D+02 + Leave Link 804 at Wed Mar 27 13:38:01 2019, MaxMem= 33554432 cpu: 0.2 + (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=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= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.85854063D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.7327770D-02 conv= 1.00D-05. + RLE energy= -0.2025533638 + E3= -0.67419689D-02 EROMP3= -0.76237648560D+02 + E4(SDQ)= -0.22662854D-02 ROMP4(SDQ)= -0.76239914846D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.20253689 E(Corr)= -76.229063154 + NORM(A)= 0.10244164D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.5456746D-01 conv= 1.00D-05. + RLE energy= -0.2033587140 + DE(Corr)= -0.20909198 E(CORR)= -76.235618244 Delta=-6.56D-03 + NORM(A)= 0.10245763D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.4005121D-01 conv= 1.00D-05. + RLE energy= -0.2127954656 + DE(Corr)= -0.20950484 E(CORR)= -76.236031104 Delta=-4.13D-04 + NORM(A)= 0.10276841D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.7015501D-02 conv= 1.00D-05. + RLE energy= -0.2153586276 + DE(Corr)= -0.21322083 E(CORR)= -76.239747102 Delta=-3.72D-03 + NORM(A)= 0.10289753D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.2870683D-02 conv= 1.00D-05. + RLE energy= -0.2130112124 + DE(Corr)= -0.21438186 E(CORR)= -76.240908134 Delta=-1.16D-03 + NORM(A)= 0.10279298D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 9.6391045D-03 conv= 1.00D-05. + RLE energy= -0.2136953769 + DE(Corr)= -0.21340926 E(CORR)= -76.239935529 Delta= 9.73D-04 + NORM(A)= 0.10282378D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.8295370D-04 conv= 1.00D-05. + RLE energy= -0.2136982469 + DE(Corr)= -0.21369911 E(CORR)= -76.240225378 Delta=-2.90D-04 + NORM(A)= 0.10282396D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 5.1489907D-05 conv= 1.00D-05. + RLE energy= -0.2136982576 + DE(Corr)= -0.21369808 E(CORR)= -76.240224347 Delta= 1.03D-06 + NORM(A)= 0.10282402D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.4903919D-05 conv= 1.00D-05. + RLE energy= -0.2136982339 + DE(Corr)= -0.21369828 E(CORR)= -76.240224547 Delta=-2.01D-07 + NORM(A)= 0.10282402D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.6280151D-06 conv= 1.00D-05. + RLE energy= -0.2136982346 + DE(Corr)= -0.21369822 E(CORR)= -76.240224491 Delta= 5.63D-08 + NORM(A)= 0.10282403D+01 + CI/CC converged in 10 iterations to DelEn= 5.63D-08 Conv= 1.00D-07 ErrA1= 3.63D-06 Conv= 1.00D-05 + Largest amplitude= 5.14D-02 + Time for triples= 2.16 seconds. + T4(CCSD)= -0.31736884D-02 + T5(CCSD)= 0.11169287D-03 + CCSD(T)= -0.76243286487D+02 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:38:12 2019, MaxMem= 33554432 cpu: 4.5 + (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) (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 0.37852 0.00000 0.35043 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.63144 + 5 4PY 0.00000 0.00000 0.48978 0.00000 0.00000 + 6 4PZ -0.00176 -0.07857 0.00000 0.54400 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.49571 + 8 5PY 0.00000 0.00000 0.22470 0.00000 0.00000 + 9 5PZ 0.00050 0.01259 0.00000 0.36368 0.00000 + 10 6D 0 0.00001 0.00134 0.00000 -0.01790 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01822 + 12 6D-1 0.00000 0.00000 -0.02674 0.00000 0.00000 + 13 6D+2 -0.00012 -0.00291 0.00000 0.00456 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.00021 0.19198 0.32651 -0.20778 0.00000 + 16 2S 0.00042 0.01016 0.09136 -0.04134 0.00000 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.03094 + 18 3PY 0.00055 -0.03683 -0.02302 0.03191 0.00000 + 19 3PZ -0.00048 0.02067 0.03275 0.00709 0.00000 + 20 3 H 1S -0.00021 0.19198 -0.32651 -0.20778 0.00000 + 21 2S 0.00042 0.01016 -0.09136 -0.04134 0.00000 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.03094 + 23 3PY -0.00055 0.03683 -0.02302 -0.03191 0.00000 + 24 3PZ -0.00048 0.02067 -0.03275 0.00709 0.00000 + 6 7 8 9 10 + (A1)--V (B2)--V (B2)--V (A1)--V (A1)--V + Eigenvalues -- 0.18459 0.25563 0.78315 0.85336 1.16448 + 1 1 O 1S -0.08451 0.00000 0.00000 0.04986 0.04940 + 2 2S 0.07152 0.00000 0.00000 -0.26026 -0.12098 + 3 3S 0.99622 0.00000 0.00000 0.33194 -0.73095 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 -0.28499 -0.26696 0.00000 0.00000 + 6 4PZ -0.19315 0.00000 0.00000 0.33566 -0.75126 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 -0.66990 -0.45267 0.00000 0.00000 + 9 5PZ -0.34084 0.00000 0.00000 -0.01509 1.27495 + 10 6D 0 0.00777 0.00000 0.00000 0.00254 -0.01367 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.02083 -0.11123 0.00000 0.00000 + 13 6D+2 -0.00967 0.00000 0.00000 -0.10602 -0.00851 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.05907 0.02770 0.94394 0.78679 0.54680 + 16 2S -0.82658 1.43911 -0.69697 -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 0.00000 0.11818 0.00000 0.00000 + 11 6D+1 0.00316 0.00000 0.00000 0.00000 -0.16105 + 12 6D-1 0.00000 -0.04360 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00669 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.13224 0.00000 + 15 2 H 1S 0.00000 -0.37300 0.34614 0.00000 0.00000 + 16 2S 0.00000 -0.82034 -0.20185 0.00000 0.00000 + 17 3PX 0.01326 0.00000 0.00000 0.68581 0.76499 + 18 3PY 0.00000 0.29955 -0.34255 0.00000 0.00000 + 19 3PZ 0.00000 -0.18895 -0.53623 0.00000 0.00000 + 20 3 H 1S 0.00000 0.37300 0.34614 0.00000 0.00000 + 21 2S 0.00000 0.82034 -0.20185 0.00000 0.00000 + 22 3PX 0.01326 0.00000 0.00000 -0.68581 0.76499 + 23 3PY 0.00000 0.29955 0.34255 0.00000 0.00000 + 24 3PZ 0.00000 0.18895 -0.53623 0.00000 0.00000 + 16 17 18 19 20 + (A1)--V (B2)--V (B2)--V (A1)--V (B1)--V + Eigenvalues -- 1.86660 1.93423 2.43936 2.47973 3.28552 + 1 1 O 1S -0.00099 0.00000 0.00000 -0.05386 0.00000 + 2 2S -1.61224 0.00000 0.00000 0.71306 0.00000 + 3 3S 3.03176 0.00000 0.00000 0.79964 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.01376 + 5 4PY 0.00000 -0.00254 0.82983 0.00000 0.00000 + 6 4PZ -0.10350 0.00000 0.00000 -0.67095 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 -0.30964 + 8 5PY 0.00000 0.88567 0.14202 0.00000 0.00000 + 9 5PZ -0.96845 0.00000 0.00000 -0.18095 0.00000 + 10 6D 0 -0.11282 0.00000 0.00000 -0.05079 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 1.04233 + 12 6D-1 0.00000 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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 + 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 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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 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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 Wed Mar 27 13:38:12 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\H2O1\LOOS\27-Mar-2019\0 + \\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\0 + ,1\O\H,1,0.96210248\H,1,0.96210248,2,103.71685008\\Version=ES64L-G09Re + vD.01\State=1-A1\HF=-76.0265263\MP2=-76.2309066\MP3=-76.2376486\PUHF=- + 76.0265263\PMP2-0=-76.2309066\MP4SDQ=-76.2399148\CCSD=-76.2402245\CCSD + (T)=-76.2432865\RMSD=3.907e-09\PG=C02V [C2(O1),SGV(H2)]\\@ + + + ART, GLORY, FREEDOM FAIL, BUT NATURE STILL IS FAIR. + + -- BYRON + Job cpu time: 0 days 0 hours 0 minutes 6.5 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:38:12 2019. diff --git a/G09/Molecules/vdz/small_core/H2O.xyz b/G09/Molecules/vdz/small_core/H2O.xyz new file mode 100644 index 0000000..acb9d7a --- /dev/null +++ b/G09/Molecules/vdz/small_core/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/small_core/H2O2.inp b/G09/Molecules/vdz/small_core/H2O2.inp new file mode 100644 index 0000000..9c04a49 --- /dev/null +++ b/G09/Molecules/vdz/small_core/H2O2.inp @@ -0,0 +1,14 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) 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/small_core/H2O2.out b/G09/Molecules/vdz/small_core/H2O2.out new file mode 100644 index 0000000..eb3f61d --- /dev/null +++ b/G09/Molecules/vdz/small_core/H2O2.out @@ -0,0 +1,1704 @@ + 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/41747/Gau-2737.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2738. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:38:13 2019, MaxMem= 0 cpu: 0.1 + (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 13:38:13 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 + 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 13:38:13 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 Wed Mar 27 13:38:13 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= 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 Wed Mar 27 13:38:13 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 13:38:14 2019, MaxMem= 33554432 cpu: 0.1 + (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 Wed Mar 27 13:38:14 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=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 Wed Mar 27 13:38:14 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 + Range of M.O.s used for correlation: 1 38 + NBasis= 38 NAE= 9 NBE= 9 NFC= 0 NFV= 0 + NROrb= 38 NOA= 9 NOB= 9 NVA= 29 NVB= 29 + Singles contribution to E2= -0.8029765418D-16 + Leave Link 801 at Wed Mar 27 13:38:15 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= 9 LenV= 33355895 + LASXX= 99433 LTotXX= 99433 LenRXX= 212844 + LTotAB= 113411 MaxLAS= 160056 LenRXY= 0 + NonZer= 312277 LenScr= 917504 LnRSAI= 160056 + LnScr1= 720896 LExtra= 0 Total= 2011300 + 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= 33355895 + LASXX= 99433 LTotXX= 99433 LenRXX= 166018 + LTotAB= 66585 MaxLAS= 160056 LenRXY= 0 + NonZer= 265451 LenScr= 786432 LnRSAI= 160056 + LnScr1= 720896 LExtra= 0 Total= 1833402 + 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 = 0.1277498996D-01 E2= -0.4997120805D-01 + alpha-beta T2 = 0.7752344969D-01 E2= -0.2906086705D+00 + beta-beta T2 = 0.1277498996D-01 E2= -0.4997120805D-01 + ANorm= 0.1050273026D+01 + E2 = -0.3905510866D+00 EUMP2 = -0.15117476164542D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.15078421056D+03 E(PMP2)= -0.15117476165D+03 + Leave Link 804 at Wed Mar 27 13:38:15 2019, MaxMem= 33554432 cpu: 0.5 + (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=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= 234 + NAB= 81 NAA= 36 NBB= 36. + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + MP4(R+Q)= 0.13442039D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.1836144D-02 conv= 1.00D-05. + RLE energy= -0.3848371298 + E3= -0.76432430D-02 EROMP3= -0.15118240489D+03 + E4(SDQ)= -0.56786147D-02 ROMP4(SDQ)= -0.15118808350D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.38475229 E(Corr)= -151.16896285 + NORM(A)= 0.10484555D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 4.5297769D-01 conv= 1.00D-05. + RLE energy= -0.3862963370 + DE(Corr)= -0.39210152 E(CORR)= -151.17631208 Delta=-7.35D-03 + NORM(A)= 0.10487406D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 3.8016914D-01 conv= 1.00D-05. + RLE energy= -0.3943755294 + DE(Corr)= -0.39396178 E(CORR)= -151.17817234 Delta=-1.86D-03 + NORM(A)= 0.10517076D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 2.2985619D-01 conv= 1.00D-05. + RLE energy= -0.4057719664 + DE(Corr)= -0.39798521 E(CORR)= -151.18219577 Delta=-4.02D-03 + NORM(A)= 0.10583509D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 4.1295941D-02 conv= 1.00D-05. + RLE energy= -0.4034381436 + DE(Corr)= -0.40528158 E(CORR)= -151.18949214 Delta=-7.30D-03 + NORM(A)= 0.10569386D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 2.0045418D-02 conv= 1.00D-05. + RLE energy= -0.4042343287 + DE(Corr)= -0.40369935 E(CORR)= -151.18790991 Delta= 1.58D-03 + NORM(A)= 0.10575126D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.3303128D-03 conv= 1.00D-05. + RLE energy= -0.4042457543 + DE(Corr)= -0.40424972 E(CORR)= -151.18846028 Delta=-5.50D-04 + NORM(A)= 0.10575256D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 4.1382220D-04 conv= 1.00D-05. + RLE energy= -0.4042475525 + DE(Corr)= -0.40424708 E(CORR)= -151.18845764 Delta= 2.64D-06 + NORM(A)= 0.10575284D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 2.0002379D-04 conv= 1.00D-05. + RLE energy= -0.4042471146 + DE(Corr)= -0.40424696 E(CORR)= -151.18845752 Delta= 1.15D-07 + NORM(A)= 0.10575288D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 9.9035794D-05 conv= 1.00D-05. + RLE energy= -0.4042476580 + DE(Corr)= -0.40424714 E(CORR)= -151.18845770 Delta=-1.78D-07 + NORM(A)= 0.10575292D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 4.8354862D-05 conv= 1.00D-05. + RLE energy= -0.4042473286 + DE(Corr)= -0.40424735 E(CORR)= -151.18845790 Delta=-2.04D-07 + NORM(A)= 0.10575293D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.6116977D-05 conv= 1.00D-05. + RLE energy= -0.4042474779 + DE(Corr)= -0.40424745 E(CORR)= -151.18845801 Delta=-1.10D-07 + NORM(A)= 0.10575294D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 5.8937260D-06 conv= 1.00D-05. + RLE energy= -0.4042474451 + DE(Corr)= -0.40424745 E(CORR)= -151.18845800 Delta= 9.09D-09 + NORM(A)= 0.10575294D+01 + CI/CC converged in 13 iterations to DelEn= 9.09D-09 Conv= 1.00D-07 ErrA1= 5.89D-06 Conv= 1.00D-05 + Largest amplitude= 6.00D-02 + Time for triples= 6.25 seconds. + T4(CCSD)= -0.95066348D-02 + T5(CCSD)= 0.33222807D-03 + CCSD(T)= -0.15119763241D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:38:43 2019, MaxMem= 33554432 cpu: 16.2 + (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) (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 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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 Wed Mar 27 13:38:44 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\H2O2\LOOS\27-Mar-2019\0 + \\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\0 + ,1\O\O,1,1.44582784\H,1,0.9672488,2,100.44937014\H,2,0.9672488,1,100.4 + 4937014,3,112.33679746,0\\Version=ES64L-G09RevD.01\State=1-A\HF=-150.7 + 842106\MP2=-151.1747616\MP3=-151.1824049\PUHF=-150.7842106\PMP2-0=-151 + .1747616\MP4SDQ=-151.1880835\CCSD=-151.188458\CCSD(T)=-151.1976324\RMS + D=1.545e-09\PG=C02 [X(H2O2)]\\@ + + + 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 18.8 seconds. + File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:38:44 2019. diff --git a/G09/Molecules/vdz/small_core/H2O2.xyz b/G09/Molecules/vdz/small_core/H2O2.xyz new file mode 100644 index 0000000..a8cdcc4 --- /dev/null +++ b/G09/Molecules/vdz/small_core/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/small_core/H2S.inp b/G09/Molecules/vdz/small_core/H2S.inp new file mode 100644 index 0000000..35469ed --- /dev/null +++ b/G09/Molecules/vdz/small_core/H2S.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) 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/small_core/H2S.out b/G09/Molecules/vdz/small_core/H2S.out new file mode 100644 index 0000000..bda1102 --- /dev/null +++ b/G09/Molecules/vdz/small_core/H2S.out @@ -0,0 +1,1248 @@ + 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/41747/Gau-2739.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2740. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:38:44 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 13:38:44 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 + 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 13:38:44 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 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 Wed Mar 27 13:38:45 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= 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 Wed Mar 27 13:38:45 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 13:38:45 2019, MaxMem= 33554432 cpu: 0.1 + (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 Wed Mar 27 13:38:45 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=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 Wed Mar 27 13:38:46 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= 1.22D-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 7.05D-06 + Largest core mixing into a valence orbital is 5.59D-06 + Largest valence mixing into a core orbital is 7.05D-06 + Largest core mixing into a valence orbital is 5.59D-06 + Range of M.O.s used for correlation: 2 28 + NBasis= 28 NAE= 9 NBE= 9 NFC= 1 NFV= 0 + NROrb= 27 NOA= 8 NOB= 8 NVA= 19 NVB= 19 + Singles contribution to E2= -0.1641273072D-15 + Leave Link 801 at Wed Mar 27 13:38:46 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= 8 LenV= 33361554 + LASXX= 15360 LTotXX= 15360 LenRXX= 34544 + LTotAB= 19184 MaxLAS= 74520 LenRXY= 0 + NonZer= 49904 LenScr= 720896 LnRSAI= 74520 + LnScr1= 720896 LExtra= 0 Total= 1550856 + 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= 33361554 + LASXX= 15360 LTotXX= 15360 LenRXX= 24984 + LTotAB= 9624 MaxLAS= 74520 LenRXY= 0 + NonZer= 40344 LenScr= 720896 LnRSAI= 74520 + LnScr1= 720896 LExtra= 0 Total= 1541296 + 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 = 0.6632086730D-02 E2= -0.1665853871D-01 + alpha-beta T2 = 0.4665846616D-01 E2= -0.1185717402D+00 + beta-beta T2 = 0.6632086730D-02 E2= -0.1665853871D-01 + ANorm= 0.1029525444D+01 + E2 = -0.1518888176D+00 EUMP2 = -0.39884644821387D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.39869455940D+03 E(PMP2)= -0.39884644821D+03 + Leave Link 804 at Wed Mar 27 13:38:47 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=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= 184 + NAB= 64 NAA= 28 NBB= 28. + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + MP4(R+Q)= 0.22483682D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.8049265D-02 conv= 1.00D-05. + RLE energy= -0.1488558297 + E3= -0.19388896D-01 EROMP3= -0.39886583711D+03 + E4(SDQ)= -0.20640896D-02 ROMP4(SDQ)= -0.39886790120D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.14879403 E(Corr)= -398.84335343 + NORM(A)= 0.10282283D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 2.0161882D-01 conv= 1.00D-05. + RLE energy= -0.1518168206 + DE(Corr)= -0.16785903 E(CORR)= -398.86241843 Delta=-1.91D-02 + NORM(A)= 0.10294459D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.7800978D-01 conv= 1.00D-05. + RLE energy= -0.1619327063 + DE(Corr)= -0.16849968 E(CORR)= -398.86305908 Delta=-6.41D-04 + NORM(A)= 0.10341835D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 9.7021179D-02 conv= 1.00D-05. + RLE energy= -0.1702776501 + DE(Corr)= -0.17086166 E(CORR)= -398.86542105 Delta=-2.36D-03 + NORM(A)= 0.10387833D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 2.7669506D-02 conv= 1.00D-05. + RLE energy= -0.1737439622 + DE(Corr)= -0.17287558 E(CORR)= -398.86743498 Delta=-2.01D-03 + NORM(A)= 0.10408407D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 8.9463607D-04 conv= 1.00D-05. + RLE energy= -0.1736518416 + DE(Corr)= -0.17367708 E(CORR)= -398.86823648 Delta=-8.02D-04 + NORM(A)= 0.10407886D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.7332992D-04 conv= 1.00D-05. + RLE energy= -0.1736581578 + DE(Corr)= -0.17365640 E(CORR)= -398.86821579 Delta= 2.07D-05 + NORM(A)= 0.10407935D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 4.5765518D-05 conv= 1.00D-05. + RLE energy= -0.1736583144 + DE(Corr)= -0.17365786 E(CORR)= -398.86821725 Delta=-1.46D-06 + NORM(A)= 0.10407939D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.1973814D-05 conv= 1.00D-05. + RLE energy= -0.1736578796 + DE(Corr)= -0.17365797 E(CORR)= -398.86821737 Delta=-1.15D-07 + NORM(A)= 0.10407936D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 3.1876367D-06 conv= 1.00D-05. + RLE energy= -0.1736578585 + DE(Corr)= -0.17365787 E(CORR)= -398.86821727 Delta= 9.92D-08 + NORM(A)= 0.10407936D+01 + CI/CC converged in 10 iterations to DelEn= 9.92D-08 Conv= 1.00D-07 ErrA1= 3.19D-06 Conv= 1.00D-05 + Largest amplitude= 5.15D-02 + Time for triples= 18.30 seconds. + T4(CCSD)= -0.36140941D-02 + T5(CCSD)= 0.54048041D-04 + CCSD(T)= -0.39887177732D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:39:24 2019, MaxMem= 33554432 cpu: 23.8 + (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) (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 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0.00000 + 21 3PX 0.01137 0.00000 0.00000 0.00000 -0.00041 + 22 3PY 0.00000 -0.00246 0.00641 -0.00061 0.00000 + 23 3PZ 0.00000 0.00475 -0.00141 0.00019 0.00000 + 24 3 H 1S 0.00000 -0.07180 -0.07838 0.00721 0.00000 + 25 2S 0.00000 -0.03041 -0.03163 0.00268 0.00000 + 26 3PX 0.01137 0.00000 0.00000 0.00000 -0.00041 + 27 3PY 0.00000 -0.00246 -0.00641 0.00061 0.00000 + 28 3PZ 0.00000 -0.00475 -0.00141 0.00019 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00747 + 17 8D+2 0.00000 0.00097 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S -0.02713 -0.00827 0.00000 0.17859 + 20 2S -0.01149 -0.00290 0.00000 0.06567 0.02635 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00093 0.00072 0.00000 -0.01080 -0.00349 + 23 3PZ -0.00180 -0.00027 0.00000 0.01034 0.00347 + 24 3 H 1S 0.02713 -0.00827 0.00000 -0.01848 -0.01781 + 25 2S 0.01149 -0.00290 0.00000 -0.01781 -0.00901 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00093 -0.00072 0.00000 0.00404 0.00063 + 28 3PZ 0.00180 -0.00027 0.00000 -0.00270 -0.00205 + 21 22 23 24 25 + 21 3PX 0.00041 + 22 3PY 0.00000 0.00082 + 23 3PZ 0.00000 -0.00062 0.00074 + 24 3 H 1S 0.00000 -0.00404 -0.00270 0.17859 + 25 2S 0.00000 -0.00063 -0.00205 0.06567 0.02635 + 26 3PX 0.00041 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 -0.00059 0.00018 0.01080 0.00349 + 28 3PZ 0.00000 -0.00018 -0.00013 0.01034 0.00347 + 26 27 28 + 26 3PX 0.00041 + 27 3PY 0.00000 0.00082 + 28 3PZ 0.00000 0.00062 0.00074 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 S 1S 2.16791 + 2 2S -0.16907 2.30899 + 3 3S -0.00257 -0.03495 0.47072 + 4 4S 0.00375 -0.09837 0.42896 0.61356 + 5 5PX 0.00000 0.00000 0.00000 0.00000 2.11010 + 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 -0.08751 + 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 -0.02477 + 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 0.00006 -0.00182 0.01934 -0.00280 0.00000 + 20 2S -0.00005 0.00155 -0.00491 -0.02882 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00011 + 22 3PY 0.00001 -0.00034 0.00235 0.00061 0.00000 + 23 3PZ 0.00001 -0.00040 0.00282 0.00183 0.00000 + 24 3 H 1S 0.00006 -0.00182 0.01934 -0.00280 0.00000 + 25 2S -0.00005 0.00155 -0.00491 -0.02882 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00011 + 27 3PY 0.00001 -0.00034 0.00235 0.00061 0.00000 + 28 3PZ 0.00001 -0.00040 0.00282 0.00183 0.00000 + 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 Wed Mar 27 13:39:24 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\H2S1\LOOS\27-Mar-2019\0 + \\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ 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-G09RevD.01\State=1-A1\HF=-398.6945594\MP2=-398 + .8464482\MP3=-398.8658371\PUHF=-398.6945594\PMP2-0=-398.8464482\MP4SDQ + =-398.8679012\CCSD=-398.8682173\CCSD(T)=-398.8717773\RMSD=8.973e-09\PG + =C02V [C2(S1),SGV(H2)]\\@ + + + IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... + ------ + KIN HUBBARD + Job cpu time: 0 days 0 hours 0 minutes 26.7 seconds. + File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:39:24 2019. diff --git a/G09/Molecules/vdz/small_core/H2S.xyz b/G09/Molecules/vdz/small_core/H2S.xyz new file mode 100644 index 0000000..efbb13f --- /dev/null +++ b/G09/Molecules/vdz/small_core/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/small_core/H3COH.inp b/G09/Molecules/vdz/small_core/H3COH.inp new file mode 100644 index 0000000..8531a49 --- /dev/null +++ b/G09/Molecules/vdz/small_core/H3COH.inp @@ -0,0 +1,21 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) 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/small_core/H3COH.out b/G09/Molecules/vdz/small_core/H3COH.out new file mode 100644 index 0000000..68edccf --- /dev/null +++ b/G09/Molecules/vdz/small_core/H3COH.out @@ -0,0 +1,2220 @@ + 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/41747/Gau-2742.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2743. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:39:24 2019, MaxMem= 0 cpu: 0.1 + (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 13:39:25 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 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 13:39:25 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: 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 Wed Mar 27 13:39:25 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. + 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 Wed Mar 27 13:39:25 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 13:39:25 2019, MaxMem= 33554432 cpu: 0.1 + (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 Wed Mar 27 13:39:26 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=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 Wed Mar 27 13:39:27 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= 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 + Range of M.O.s used for correlation: 1 48 + NBasis= 48 NAE= 9 NBE= 9 NFC= 0 NFV= 0 + NROrb= 48 NOA= 9 NOB= 9 NVA= 39 NVB= 39 + Singles contribution to E2= -0.1369145008D-15 + Leave Link 801 at Wed Mar 27 13:39:27 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= 33332702 + LASXX= 216405 LTotXX= 216405 LenRXX= 456879 + LTotAB= 240474 MaxLAS= 476928 LenRXY= 0 + NonZer= 673284 LenScr= 1441792 LnRSAI= 476928 + LnScr1= 1310720 LExtra= 0 Total= 3686319 + 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= 33332702 + LASXX= 216405 LTotXX= 216405 LenRXX= 375109 + LTotAB= 158704 MaxLAS= 476928 LenRXY= 0 + NonZer= 591514 LenScr= 1441792 LnRSAI= 476928 + LnScr1= 1310720 LExtra= 0 Total= 3604549 + 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 = 0.1140161350D-01 E2= -0.4077721055D-01 + alpha-beta T2 = 0.7425576715D-01 E2= -0.2621051201D+00 + beta-beta T2 = 0.1140161350D-01 E2= -0.4077721055D-01 + ANorm= 0.1047405840D+01 + E2 = -0.3436595412D+00 EUMP2 = -0.11539277659299D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.11504911705D+03 E(PMP2)= -0.11539277659D+03 + Leave Link 804 at Wed Mar 27 13:39:28 2019, MaxMem= 33554432 cpu: 0.9 + (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=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= 234 + NAB= 81 NAA= 36 NBB= 36. + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + MP4(R+Q)= 0.23938701D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.5935508D-02 conv= 1.00D-05. + RLE energy= -0.3390476436 + E3= -0.19264070D-01 EROMP3= -0.11541204066D+03 + E4(SDQ)= -0.48505201D-02 ROMP4(SDQ)= -0.11541689118D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.33898491 E(Corr)= -115.38810196 + NORM(A)= 0.10459887D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 4.2657867D-01 conv= 1.00D-05. + RLE energy= -0.3416618523 + DE(Corr)= -0.35779675 E(CORR)= -115.40691381 Delta=-1.88D-02 + NORM(A)= 0.10467362D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 3.8059371D-01 conv= 1.00D-05. + RLE energy= -0.3565807813 + DE(Corr)= -0.35887841 E(CORR)= -115.40799546 Delta=-1.08D-03 + NORM(A)= 0.10521221D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.7716620D-01 conv= 1.00D-05. + RLE energy= -0.3760480184 + DE(Corr)= -0.36383310 E(CORR)= -115.41295015 Delta=-4.95D-03 + NORM(A)= 0.10618400D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.1700704D-01 conv= 1.00D-05. + RLE energy= -0.3673857034 + DE(Corr)= -0.37095949 E(CORR)= -115.42007654 Delta=-7.13D-03 + NORM(A)= 0.10573104D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.2084633D-02 conv= 1.00D-05. + RLE energy= -0.3681612464 + DE(Corr)= -0.36787089 E(CORR)= -115.41698794 Delta= 3.09D-03 + NORM(A)= 0.10577219D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 8.1105886D-04 conv= 1.00D-05. + RLE energy= -0.3681572450 + DE(Corr)= -0.36815890 E(CORR)= -115.41727595 Delta=-2.88D-04 + NORM(A)= 0.10577231D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 2.7850175D-04 conv= 1.00D-05. + RLE energy= -0.3681572396 + DE(Corr)= -0.36815826 E(CORR)= -115.41727531 Delta= 6.40D-07 + NORM(A)= 0.10577232D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 9.0565793D-05 conv= 1.00D-05. + RLE energy= -0.3681571853 + DE(Corr)= -0.36815686 E(CORR)= -115.41727391 Delta= 1.40D-06 + NORM(A)= 0.10577238D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 3.4746522D-05 conv= 1.00D-05. + RLE energy= -0.3681571652 + DE(Corr)= -0.36815718 E(CORR)= -115.41727424 Delta=-3.29D-07 + NORM(A)= 0.10577239D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.2384577D-05 conv= 1.00D-05. + RLE energy= -0.3681571899 + DE(Corr)= -0.36815715 E(CORR)= -115.41727420 Delta= 3.39D-08 + NORM(A)= 0.10577239D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 3.5232971D-06 conv= 1.00D-05. + RLE energy= -0.3681572010 + DE(Corr)= -0.36815720 E(CORR)= -115.41727425 Delta=-4.63D-08 + NORM(A)= 0.10577239D+01 + CI/CC converged in 12 iterations to DelEn=-4.63D-08 Conv= 1.00D-07 ErrA1= 3.52D-06 Conv= 1.00D-05 + Largest amplitude= 2.63D-02 + Time for triples= 10.32 seconds. + T4(CCSD)= -0.81165877D-02 + T5(CCSD)= 0.29349547D-03 + CCSD(T)= -0.11542509734D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:40:11 2019, MaxMem= 33554432 cpu: 22.4 + (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') (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 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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 Wed Mar 27 13:40:11 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\C1H4O1\LOOS\27-Mar-2019 + \0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\ + \0,1\C\O,1,1.41526798\H,1,1.09348232,2,106.94071399\H,2,0.96129158,1,1 + 07.8511363,3,180.,0\X,1,1.,2,131.31510075,3,180.,0\H,1,1.10037418,5,54 + .13726394,2,90.,0\H,1,1.10037418,5,54.13726394,2,-90.,0\\Version=ES64L + -G09RevD.01\State=1-A'\HF=-115.0491171\MP2=-115.3927766\MP3=-115.41204 + 07\PUHF=-115.0491171\PMP2-0=-115.3927766\MP4SDQ=-115.4168912\CCSD=-115 + .4172742\CCSD(T)=-115.4250973\RMSD=2.683e-09\PG=CS [SG(C1H2O1),X(H2)]\ + \@ + + + IF YOU GET CONFUSED, LOGIC OUT YOUR DILEMMA + + -- PICKER X-RAY CORP. DIGITAL PRINTER MANUAL CA. 1964 + Job cpu time: 0 days 0 hours 0 minutes 25.5 seconds. + File lengths (MBytes): RWF= 71 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:40:11 2019. diff --git a/G09/Molecules/vdz/small_core/H3COH.xyz b/G09/Molecules/vdz/small_core/H3COH.xyz new file mode 100644 index 0000000..f43b194 --- /dev/null +++ b/G09/Molecules/vdz/small_core/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/small_core/H3CSH.inp b/G09/Molecules/vdz/small_core/H3CSH.inp new file mode 100644 index 0000000..d8a731b --- /dev/null +++ b/G09/Molecules/vdz/small_core/H3CSH.inp @@ -0,0 +1,21 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) 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/small_core/H3CSH.out b/G09/Molecules/vdz/small_core/H3CSH.out new file mode 100644 index 0000000..9747f57 --- /dev/null +++ b/G09/Molecules/vdz/small_core/H3CSH.out @@ -0,0 +1,2478 @@ + 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/41747/Gau-2752.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2753. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:40:11 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 13:40:12 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 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 13:40:12 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 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 Wed Mar 27 13:40:12 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. + 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 Wed Mar 27 13:40:12 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 13:40:12 2019, MaxMem= 33554432 cpu: 0.1 + (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 Wed Mar 27 13:40:13 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=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 Wed Mar 27 13:40:14 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= 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 7.05D-06 + Largest core mixing into a valence orbital is 5.59D-06 + Largest valence mixing into a core orbital is 7.05D-06 + Largest core mixing into a valence orbital is 5.59D-06 + Range of M.O.s used for correlation: 2 52 + NBasis= 52 NAE= 13 NBE= 13 NFC= 1 NFV= 0 + NROrb= 51 NOA= 12 NOB= 12 NVA= 39 NVB= 39 + Singles contribution to E2= -0.7149808938D-15 + Leave Link 801 at Wed Mar 27 13:40:14 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= 12 LenV= 33310826 + LASXX= 330396 LTotXX= 330396 LenRXX= 702900 + LTotAB= 372504 MaxLAS= 793764 LenRXY= 0 + NonZer= 1033296 LenScr= 2162688 LnRSAI= 793764 + LnScr1= 1769472 LExtra= 0 Total= 5428824 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 12. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 12 LenV= 33310826 + LASXX= 330396 LTotXX= 330396 LenRXX= 548640 + LTotAB= 218244 MaxLAS= 793764 LenRXY= 0 + NonZer= 879036 LenScr= 1966080 LnRSAI= 793764 + LnScr1= 1769472 LExtra= 0 Total= 5077956 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 12. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1285194280D-01 E2= -0.3333144685D-01 + alpha-beta T2 = 0.8494013442D-01 E2= -0.2291315073D+00 + beta-beta T2 = 0.1285194280D-01 E2= -0.3333144685D-01 + ANorm= 0.1053870969D+01 + E2 = -0.2957944010D+00 EUMP2 = -0.43802132883054D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.43772553443D+03 E(PMP2)= -0.43802132883D+03 + Leave Link 804 at Wed Mar 27 13:40:16 2019, MaxMem= 33554432 cpu: 1.5 + (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=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= 420 + NAB= 144 NAA= 66 NBB= 66. + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + MP4(R+Q)= 0.36190930D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.2003796D-02 conv= 1.00D-05. + RLE energy= -0.2899247905 + E3= -0.30202488D-01 EROMP3= -0.43805153132D+03 + E4(SDQ)= -0.35972728D-02 ROMP4(SDQ)= -0.43805512859D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.28980596 E(Corr)= -438.01534039 + NORM(A)= 0.10515259D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 4.7075662D-01 conv= 1.00D-05. + RLE energy= -0.2953255309 + DE(Corr)= -0.31947188 E(CORR)= -438.04500631 Delta=-2.97D-02 + NORM(A)= 0.10534959D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 4.0670371D-01 conv= 1.00D-05. + RLE energy= -0.3156310326 + DE(Corr)= -0.32085987 E(CORR)= -438.04639430 Delta=-1.39D-03 + NORM(A)= 0.10622724D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 1.7741332D-01 conv= 1.00D-05. + RLE energy= -0.3299461461 + DE(Corr)= -0.32601384 E(CORR)= -438.05154827 Delta=-5.15D-03 + NORM(A)= 0.10699014D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 8.3837231D-03 conv= 1.00D-05. + RLE energy= -0.3299067711 + DE(Corr)= -0.32996393 E(CORR)= -438.05549836 Delta=-3.95D-03 + NORM(A)= 0.10699408D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 2.5215603D-03 conv= 1.00D-05. + RLE energy= -0.3299851660 + DE(Corr)= -0.32995991 E(CORR)= -438.05549434 Delta= 4.02D-06 + NORM(A)= 0.10699965D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 5.9902445D-04 conv= 1.00D-05. + RLE energy= -0.3299846788 + DE(Corr)= -0.32998436 E(CORR)= -438.05551879 Delta=-2.45D-05 + NORM(A)= 0.10699978D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 1.7170538D-04 conv= 1.00D-05. + RLE energy= -0.3299845962 + DE(Corr)= -0.32998492 E(CORR)= -438.05551935 Delta=-5.51D-07 + NORM(A)= 0.10699975D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 5.6285572D-05 conv= 1.00D-05. + RLE energy= -0.3299841304 + DE(Corr)= -0.32998433 E(CORR)= -438.05551876 Delta= 5.84D-07 + NORM(A)= 0.10699975D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 2.3806727D-05 conv= 1.00D-05. + RLE energy= -0.3299844188 + DE(Corr)= -0.32998436 E(CORR)= -438.05551879 Delta=-2.75D-08 + NORM(A)= 0.10699977D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 6.1958315D-06 conv= 1.00D-05. + RLE energy= -0.3299844486 + DE(Corr)= -0.32998442 E(CORR)= -438.05551885 Delta=-6.46D-08 + NORM(A)= 0.10699978D+01 + CI/CC converged in 11 iterations to DelEn=-6.46D-08 Conv= 1.00D-07 ErrA1= 6.20D-06 Conv= 1.00D-05 + Largest amplitude= 3.79D-02 + Time for triples= 25.06 seconds. + T4(CCSD)= -0.86625317D-02 + T5(CCSD)= 0.17431197D-03 + CCSD(T)= -0.43806400707D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:41:50 2019, MaxMem= 33554432 cpu: 51.6 + (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 -- -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 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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 Wed Mar 27 13:41:50 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\C1H4S1\LOOS\27-Mar-2019 + \0\\#p ROCCSD(T,FreezeInnerNobleGasCore) 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,1,1.09069821,5,55.21 + 415843,2,90.,0\H,1,1.09069821,5,55.21415843,2,-90.,0\\Version=ES64L-G0 + 9RevD.01\State=1-A'\HF=-437.7255344\MP2=-438.0213288\MP3=-438.0515313\ + PUHF=-437.7255344\PMP2-0=-438.0213288\MP4SDQ=-438.0551286\CCSD=-438.05 + 55189\CCSD(T)=-438.0640071\RMSD=6.123e-09\PG=CS [SG(C1H2S1),X(H2)]\\@ + + + ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE + + -- STAFFORD BEER + Job cpu time: 0 days 0 hours 0 minutes 55.9 seconds. + File lengths (MBytes): RWF= 84 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:41:50 2019. diff --git a/G09/Molecules/vdz/small_core/H3CSH.xyz b/G09/Molecules/vdz/small_core/H3CSH.xyz new file mode 100644 index 0000000..65caa4b --- /dev/null +++ b/G09/Molecules/vdz/small_core/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/small_core/HCN.inp b/G09/Molecules/vdz/small_core/HCN.inp new file mode 100644 index 0000000..39eaced --- /dev/null +++ b/G09/Molecules/vdz/small_core/HCN.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) 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/small_core/HCN.out b/G09/Molecules/vdz/small_core/HCN.out new file mode 100644 index 0000000..f36fc2a --- /dev/null +++ b/G09/Molecules/vdz/small_core/HCN.out @@ -0,0 +1,1442 @@ + 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/41747/Gau-2760.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2761. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:41:50 2019, MaxMem= 0 cpu: 0.1 + (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 13:41:51 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 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 13:41:51 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: 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 Wed Mar 27 13:41:51 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= 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 Wed Mar 27 13:41:51 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 13:41:52 2019, MaxMem= 33554432 cpu: 0.1 + (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 Wed Mar 27 13:41:52 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=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 Wed Mar 27 13:41:52 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 + Range of M.O.s used for correlation: 1 33 + NBasis= 33 NAE= 7 NBE= 7 NFC= 0 NFV= 0 + NROrb= 33 NOA= 7 NOB= 7 NVA= 26 NVB= 26 + Singles contribution to E2= -0.2580608159D-16 + Leave Link 801 at Wed Mar 27 13:41:53 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= 33362655 + LASXX= 28374 LTotXX= 28374 LenRXX= 28374 + LTotAB= 33811 MaxLAS= 145530 LenRXY= 145530 + NonZer= 155925 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 894800 + 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= 33362655 + LASXX= 28374 LTotXX= 28374 LenRXX= 145530 + LTotAB= 20559 MaxLAS= 145530 LenRXY= 20559 + NonZer= 155925 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 886985 + 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 = 0.1409297645D-01 E2= -0.3702520499D-01 + alpha-beta T2 = 0.8096662837D-01 E2= -0.2143319046D+00 + beta-beta T2 = 0.1409297645D-01 E2= -0.3702520499D-01 + ANorm= 0.1053163131D+01 + E2 = -0.2883823145D+00 EUMP2 = -0.93171776668032D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.92883394353D+02 E(PMP2)= -0.93171776668D+02 + Leave Link 804 at Wed Mar 27 13:41:53 2019, MaxMem= 33554432 cpu: 0.5 + (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=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= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.83235691D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.5305061D-02 conv= 1.00D-05. + RLE energy= -0.2822941296 + E3= -0.21040814D-02 EROMP3= -0.93173880749D+02 + E4(SDQ)= -0.68051510D-02 ROMP4(SDQ)= -0.93180685900D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.28216283 E(Corr)= -93.165557180 + NORM(A)= 0.10504632D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.6560026D-01 conv= 1.00D-05. + RLE energy= -0.2826782590 + DE(Corr)= -0.28405236 E(CORR)= -93.167446716 Delta=-1.89D-03 + NORM(A)= 0.10503934D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.0127028D-01 conv= 1.00D-05. + RLE energy= -0.2911650024 + DE(Corr)= -0.28619255 E(CORR)= -93.169586903 Delta=-2.14D-03 + NORM(A)= 0.10548981D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.4000982D-01 conv= 1.00D-05. + RLE energy= -0.2982825454 + DE(Corr)= -0.29188825 E(CORR)= -93.175282603 Delta=-5.70D-03 + NORM(A)= 0.10618773D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.9855443D-02 conv= 1.00D-05. + RLE energy= -0.2965452138 + DE(Corr)= -0.29832587 E(CORR)= -93.181720221 Delta=-6.44D-03 + NORM(A)= 0.10601458D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.5858197D-02 conv= 1.00D-05. + RLE energy= -0.2970577535 + DE(Corr)= -0.29650785 E(CORR)= -93.179902201 Delta= 1.82D-03 + NORM(A)= 0.10607642D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.0955854D-03 conv= 1.00D-05. + RLE energy= -0.2970515666 + DE(Corr)= -0.29705948 E(CORR)= -93.180453830 Delta=-5.52D-04 + NORM(A)= 0.10607647D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.7926383D-04 conv= 1.00D-05. + RLE energy= -0.2970604379 + DE(Corr)= -0.29706152 E(CORR)= -93.180455876 Delta=-2.05D-06 + NORM(A)= 0.10607676D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 7.8757257D-05 conv= 1.00D-05. + RLE energy= -0.2970594526 + DE(Corr)= -0.29705906 E(CORR)= -93.180453414 Delta= 2.46D-06 + NORM(A)= 0.10607672D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.1239348D-05 conv= 1.00D-05. + RLE energy= -0.2970594798 + DE(Corr)= -0.29705945 E(CORR)= -93.180453802 Delta=-3.88D-07 + NORM(A)= 0.10607672D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.2487767D-06 conv= 1.00D-05. + RLE energy= -0.2970595261 + DE(Corr)= -0.29705949 E(CORR)= -93.180453845 Delta=-4.30D-08 + NORM(A)= 0.10607673D+01 + CI/CC converged in 11 iterations to DelEn=-4.30D-08 Conv= 1.00D-07 ErrA1= 8.25D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 6 6 10 10 -0.101267D+00 + ABAB 7 7 9 9 -0.101267D+00 + Largest amplitude= 1.01D-01 + Time for triples= 8.34 seconds. + T4(CCSD)= -0.12579693D-01 + T5(CCSD)= 0.69069884D-03 + CCSD(T)= -0.93192342839D+02 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:42:27 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 (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 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0.00000 + 23 5PZ 0.46029 0.23015 0.23015 0.00000 + 24 6D 0 0.01539 0.00769 0.00769 0.00000 + 25 6D+1 0.01663 0.00832 0.00832 0.00000 + 26 6D-1 0.01663 0.00832 0.00832 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 0.71039 0.35519 0.35519 0.00000 + 30 2S 0.11570 0.05785 0.05785 0.00000 + 31 3PX 0.00603 0.00301 0.00301 0.00000 + 32 3PY 0.00603 0.00301 0.00301 0.00000 + 33 3PZ 0.02638 0.01319 0.01319 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 C 4.558122 1.023085 0.404855 + 2 N 1.023085 6.152363 -0.026038 + 3 H 0.404855 -0.026038 0.485712 + 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 Wed Mar 27 13:42:27 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\C1H1N1\LOOS\27-Mar-2019 + \0\\#p ROCCSD(T,FreezeInnerNobleGasCore) 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\\Vers + ion=ES64L-G09RevD.01\State=1-SG\HF=-92.8833944\MP2=-93.1717767\MP3=-93 + .1738807\PUHF=-92.8833944\PMP2-0=-93.1717767\MP4SDQ=-93.1806859\CCSD=- + 93.1804538\CCSD(T)=-93.1923428\RMSD=3.773e-09\PG=C*V [C*(H1C1N1)]\\@ + + + THE HURRIEDER I GO, THE BEHINDER I GET. + Job cpu time: 0 days 0 hours 0 minutes 14.9 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:42:27 2019. diff --git a/G09/Molecules/vdz/small_core/HCN.xyz b/G09/Molecules/vdz/small_core/HCN.xyz new file mode 100644 index 0000000..8517cd0 --- /dev/null +++ b/G09/Molecules/vdz/small_core/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/small_core/HCO.inp b/G09/Molecules/vdz/small_core/HCO.inp new file mode 100644 index 0000000..6c7926c --- /dev/null +++ b/G09/Molecules/vdz/small_core/HCO.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) 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/small_core/HCO.out b/G09/Molecules/vdz/small_core/HCO.out new file mode 100644 index 0000000..f147bdf --- /dev/null +++ b/G09/Molecules/vdz/small_core/HCO.out @@ -0,0 +1,1527 @@ + 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/41747/Gau-2764.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2765. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:42:27 2019, MaxMem= 0 cpu: 0.1 + (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 13:42:28 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 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 13:42:28 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 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 Wed Mar 27 13:42:28 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= 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 Wed Mar 27 13:42:28 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 13:42:28 2019, MaxMem= 33554432 cpu: 0.1 + (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 Wed Mar 27 13:42:29 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=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 Wed Mar 27 13:42:29 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 = 0.5000 = 0.7500 S= 0.5000 + Range of M.O.s used for correlation: 1 33 + NBasis= 33 NAE= 8 NBE= 7 NFC= 0 NFV= 0 + NROrb= 33 NOA= 8 NOB= 7 NVA= 25 NVB= 26 + Singles contribution to E2= -0.3107400186D-02 + Leave Link 801 at Wed Mar 27 13:42:30 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= 8 LenV= 33363395 + LASXX= 60047 LTotXX= 60047 LenRXX= 60047 + LTotAB= 71100 MaxLAS= 166320 LenRXY= 166320 + NonZer= 178200 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 947263 + MaxDsk= -1 SrtSym= F 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= 2 MOrb= 7 LenV= 33363395 + LASXX= 54168 LTotXX= 54168 LenRXX= 145530 + LTotAB= 35874 MaxLAS= 145530 LenRXY= 35874 + NonZer= 155925 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 902300 + 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 = 0.1156070412D-01 E2= -0.4010919065D-01 + alpha-beta T2 = 0.6987773720D-01 E2= -0.2225731946D+00 + beta-beta T2 = 0.1379194906D-01 E2= -0.4047881996D-01 + ANorm= 0.1047403909D+01 + E2 = -0.3062686054D+00 EUMP2 = -0.11355979452234D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.11325352592D+03 E(PMP2)= -0.11355979452D+03 + Leave Link 804 at Wed Mar 27 13:42:30 2019, MaxMem= 33554432 cpu: 0.5 + (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=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= 162 + NAB= 56 NAA= 28 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + MP4(R+Q)= 0.47231648D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.9644540D-02 conv= 1.00D-05. + RLE energy= -0.3016718498 + E3= -0.10476532D-03 EROMP3= -0.11355989929D+03 + E4(SDQ)= -0.10546916D-01 ROMP4(SDQ)= -0.11357044620D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.30159957 E(Corr)= -113.55512549 + NORM(A)= 0.10455385D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 3.9490318D-01 conv= 1.00D-05. + RLE energy= -0.3016026379 + DE(Corr)= -0.30085260 E(CORR)= -113.55437851 Delta= 7.47D-04 + NORM(A)= 0.10454576D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 3.2625805D-01 conv= 1.00D-05. + RLE energy= -0.3068155015 + DE(Corr)= -0.30313992 E(CORR)= -113.55666583 Delta=-2.29D-03 + NORM(A)= 0.10483607D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 2.3478733D-01 conv= 1.00D-05. + RLE energy= -0.3230456968 + DE(Corr)= -0.30644482 E(CORR)= -113.55997073 Delta=-3.30D-03 + NORM(A)= 0.10748717D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 2.3896505D-01 conv= 1.00D-05. + RLE energy= -0.3149853461 + DE(Corr)= -0.32426241 E(CORR)= -113.57778833 Delta=-1.78D-02 + NORM(A)= 0.10588428D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 2.3302069D-02 conv= 1.00D-05. + RLE energy= -0.3156723627 + DE(Corr)= -0.31474644 E(CORR)= -113.56827236 Delta= 9.52D-03 + NORM(A)= 0.10605775D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 3.7369650D-03 conv= 1.00D-05. + RLE energy= -0.3156537243 + DE(Corr)= -0.31567234 E(CORR)= -113.56919826 Delta=-9.26D-04 + NORM(A)= 0.10606930D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.9188048D-03 conv= 1.00D-05. + RLE energy= -0.3156665215 + DE(Corr)= -0.31567955 E(CORR)= -113.56920547 Delta=-7.21D-06 + NORM(A)= 0.10606909D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 8.4002294D-04 conv= 1.00D-05. + RLE energy= -0.3156669361 + DE(Corr)= -0.31566003 E(CORR)= -113.56918595 Delta= 1.95D-05 + NORM(A)= 0.10607057D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 2.6369326D-04 conv= 1.00D-05. + RLE energy= -0.3156659789 + DE(Corr)= -0.31566772 E(CORR)= -113.56919364 Delta=-7.69D-06 + NORM(A)= 0.10606997D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.1129337D-04 conv= 1.00D-05. + RLE energy= -0.3156658912 + DE(Corr)= -0.31566547 E(CORR)= -113.56919139 Delta= 2.26D-06 + NORM(A)= 0.10607007D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 5.6354200D-05 conv= 1.00D-05. + RLE energy= -0.3156669776 + DE(Corr)= -0.31566671 E(CORR)= -113.56919262 Delta=-1.24D-06 + NORM(A)= 0.10607014D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 2.7642406D-05 conv= 1.00D-05. + RLE energy= -0.3156667344 + DE(Corr)= -0.31566649 E(CORR)= -113.56919241 Delta= 2.16D-07 + NORM(A)= 0.10607022D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.4190422D-05 conv= 1.00D-05. + RLE energy= -0.3156668505 + DE(Corr)= -0.31566684 E(CORR)= -113.56919276 Delta=-3.53D-07 + NORM(A)= 0.10607027D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 6.7237591D-06 conv= 1.00D-05. + RLE energy= -0.3156669071 + DE(Corr)= -0.31566687 E(CORR)= -113.56919279 Delta=-2.53D-08 + NORM(A)= 0.10607028D+01 + CI/CC converged in 15 iterations to DelEn=-2.53D-08 Conv= 1.00D-07 ErrA1= 6.72D-06 Conv= 1.00D-05 + Largest amplitude= 9.87D-02 + Time for triples= 4.71 seconds. + T4(CCSD)= -0.12440701D-01 + T5(CCSD)= 0.17321206D-02 + CCSD(T)= -0.11357990137D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:42:51 2019, MaxMem= 33554432 cpu: 12.7 + (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') + 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 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0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00334 0.00000 0.00000 0.00096 0.00000 + 27 6D+2 0.00000 0.00000 -0.00005 0.00000 -0.00002 + 28 6D-2 0.00000 0.00066 0.00000 0.00000 0.00000 + 29 3 H 1S 0.00000 0.05493 0.00881 0.00000 0.00066 + 30 2S 0.00000 0.02964 -0.00322 0.00000 0.00003 + 31 3PX 0.00000 -0.00018 0.00082 0.00000 0.00002 + 32 3PY 0.00000 0.00094 -0.00004 0.00000 0.00003 + 33 3PZ 0.00109 0.00000 0.00000 0.00085 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00005 + 12 6D-1 0.00000 0.00683 + 13 6D+2 0.00000 0.00000 0.00465 + 14 6D-2 0.00000 0.00000 0.00000 0.00937 + 15 2 O 1S 0.00000 0.00000 -0.00142 0.00000 2.08955 + 16 2S 0.00000 0.00000 0.00971 0.00000 -0.04139 + 17 3S 0.00000 0.00000 0.00400 0.00000 -0.04331 + 18 4PX 0.00000 0.00000 0.00000 0.02115 0.00000 + 19 4PY 0.00000 0.00000 0.00839 0.00000 0.00000 + 20 4PZ 0.00000 0.01636 0.00000 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.02228 0.00000 + 22 5PY 0.00000 0.00000 -0.00061 0.00000 0.00000 + 23 5PZ 0.00000 0.01579 0.00000 0.00000 0.00000 + 24 6D 0 0.00000 0.00000 -0.00002 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 0.00000 0.00117 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00021 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00080 0.00000 + 29 3 H 1S 0.00000 0.00000 0.00173 0.00742 0.00000 + 30 2S 0.00000 0.00000 0.00015 0.00116 -0.00005 + 31 3PX 0.00000 0.00000 -0.00014 0.00004 0.00000 + 32 3PY 0.00000 0.00000 -0.00014 -0.00002 0.00000 + 33 3PZ 0.00003 -0.00024 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 2S 0.45966 + 17 3S 0.38435 0.55878 + 18 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 Wed Mar 27 13:42:52 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\C1H1O1(2)\LOOS\27-Mar-2 + 019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) 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=-113.5597945\MP3=-113.559899 + 3\PUHF=-113.2535259\PMP2-0=-113.5597945\MP4SDQ=-113.5704462\CCSD=-113. + 5691928\CCSD(T)=-113.5799014\RMSD=8.970e-09\PG=CS [SG(C1H1O1)]\\@ + + + SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, + NOT ABSOLUTE ANSWERS + + -- NORMAN COUSINS, 1976 + Job cpu time: 0 days 0 hours 0 minutes 15.4 seconds. + File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:42:52 2019. diff --git a/G09/Molecules/vdz/small_core/HCO.xyz b/G09/Molecules/vdz/small_core/HCO.xyz new file mode 100644 index 0000000..d2b7124 --- /dev/null +++ b/G09/Molecules/vdz/small_core/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/small_core/HCl.inp b/G09/Molecules/vdz/small_core/HCl.inp new file mode 100644 index 0000000..04b845d --- /dev/null +++ b/G09/Molecules/vdz/small_core/HCl.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint + +G2 + +0,1 +Cl +H,1,R + +R=1.28367324 diff --git a/G09/Molecules/vdz/small_core/HCl.out b/G09/Molecules/vdz/small_core/HCl.out new file mode 100644 index 0000000..95a8768 --- /dev/null +++ b/G09/Molecules/vdz/small_core/HCl.out @@ -0,0 +1,1059 @@ + 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/41747/Gau-2766.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2767. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:42:52 2019, MaxMem= 0 cpu: 0.1 + (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 13:42:52 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 + 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 13:42:52 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 Wed Mar 27 13:42:53 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= 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 Wed Mar 27 13:42:53 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 13:42:53 2019, MaxMem= 33554432 cpu: 0.1 + (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 Wed Mar 27 13:42:53 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. + 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 Wed Mar 27 13:42:54 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= 1.22D-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 3.12D-06 + Largest core mixing into a valence orbital is 2.27D-06 + Largest valence mixing into a core orbital is 3.12D-06 + Largest core mixing into a valence orbital is 2.27D-06 + Range of M.O.s used for correlation: 2 23 + NBasis= 23 NAE= 9 NBE= 9 NFC= 1 NFV= 0 + NROrb= 22 NOA= 8 NOB= 8 NVA= 14 NVB= 14 + Singles contribution to E2= -0.6820089614D-16 + Leave Link 801 at Wed Mar 27 13:42:54 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= 2 MOrb= 8 LenV= 33368875 + LASXX= 7718 LTotXX= 7718 LenRXX= 7718 + LTotAB= 10472 MaxLAS= 52800 LenRXY= 52800 + NonZer= 57552 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 781414 + MaxDsk= -1 SrtSym= F 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= 2 MOrb= 8 LenV= 33368875 + LASXX= 7718 LTotXX= 7718 LenRXX= 52800 + LTotAB= 4344 MaxLAS= 52800 LenRXY= 4344 + NonZer= 57552 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 778040 + MaxDsk= -1 SrtSym= F 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 = 0.6696127249D-02 E2= -0.1923856433D-01 + alpha-beta T2 = 0.3958149785D-01 E2= -0.1141916942D+00 + beta-beta T2 = 0.6696127249D-02 E2= -0.1923856433D-01 + ANorm= 0.1026145093D+01 + E2 = -0.1526688228D+00 EUMP2 = -0.46024209224370D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.46008942342D+03 E(PMP2)= -0.46024209224D+03 + Leave Link 804 at Wed Mar 27 13:42:55 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=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= 184 + NAB= 64 NAA= 28 NBB= 28. + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + MP4(R+Q)= 0.17443025D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.1187099D-02 conv= 1.00D-05. + RLE energy= -0.1500698374 + E3= -0.14799029D-01 EROMP3= -0.46025689127D+03 + E4(SDQ)= -0.68259592D-03 ROMP4(SDQ)= -0.46025757387D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.15002483 E(Corr)= -460.23944825 + NORM(A)= 0.10251916D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.5023097D-01 conv= 1.00D-05. + RLE energy= -0.1522105997 + DE(Corr)= -0.16461706 E(CORR)= -460.25404048 Delta=-1.46D-02 + NORM(A)= 0.10259586D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.3291373D-01 conv= 1.00D-05. + RLE energy= -0.1606788768 + DE(Corr)= -0.16500604 E(CORR)= -460.25442946 Delta=-3.89D-04 + NORM(A)= 0.10293543D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 6.3908430D-02 conv= 1.00D-05. + RLE energy= -0.1661084447 + DE(Corr)= -0.16670138 E(CORR)= -460.25612480 Delta=-1.70D-03 + NORM(A)= 0.10318565D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.7780210D-02 conv= 1.00D-05. + RLE energy= -0.1679814699 + DE(Corr)= -0.16783197 E(CORR)= -460.25725539 Delta=-1.13D-03 + NORM(A)= 0.10327667D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 2.3585068D-03 conv= 1.00D-05. + RLE energy= -0.1682604396 + DE(Corr)= -0.16820509 E(CORR)= -460.25762851 Delta=-3.73D-04 + NORM(A)= 0.10329042D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 5.3239646D-05 conv= 1.00D-05. + RLE energy= -0.1682607299 + DE(Corr)= -0.16826081 E(CORR)= -460.25768423 Delta=-5.57D-05 + NORM(A)= 0.10329045D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.0453074D-05 conv= 1.00D-05. + RLE energy= -0.1682609749 + DE(Corr)= -0.16826087 E(CORR)= -460.25768429 Delta=-5.26D-08 + NORM(A)= 0.10329047D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 2.8713298D-06 conv= 1.00D-05. + RLE energy= -0.1682609218 + DE(Corr)= -0.16826093 E(CORR)= -460.25768435 Delta=-5.94D-08 + NORM(A)= 0.10329046D+01 + CI/CC converged in 9 iterations to DelEn=-5.94D-08 Conv= 1.00D-07 ErrA1= 2.87D-06 Conv= 1.00D-05 + Largest amplitude= 4.76D-02 + Time for triples= 2.87 seconds. + T4(CCSD)= -0.25604256D-02 + T5(CCSD)= 0.17636484D-04 + CCSD(T)= -0.46026022714D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:43:05 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 (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -104.84366 -10.56888 -8.03682 -8.03312 -8.03312 + Alpha occ. eigenvalues -- -1.11192 -0.61885 -0.47125 -0.47125 + Alpha virt. eigenvalues -- 0.14673 0.49538 0.75114 0.75114 0.75572 + Alpha virt. eigenvalues -- 0.88016 0.88016 0.96802 0.98128 0.98128 + Alpha virt. eigenvalues -- 1.34375 1.70237 1.70237 2.40941 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -104.84366 -10.56888 -8.03682 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0.00000 + 21 3PX 0.01168 0.00000 0.00000 0.00000 -0.00037 + 22 3PY 0.00000 0.01168 0.00000 0.00000 0.00000 + 23 3PZ 0.00000 0.00000 -0.00962 0.00228 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00025 + 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 0.17241 + 20 2S 0.00000 0.00000 0.00000 0.04262 0.01153 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY -0.00037 0.00000 0.00000 0.00000 0.00000 + 23 3PZ 0.00000 0.00000 0.00000 0.01785 0.00402 + 21 22 23 + 21 3PX 0.00055 + 22 3PY 0.00000 0.00055 + 23 3PZ 0.00000 0.00000 0.00200 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Cl 1S 2.17538 + 2 2S -0.17644 2.33030 + 3 3S -0.00336 -0.03727 0.49559 + 4 4S 0.00450 -0.11033 0.46333 0.64873 + 5 5PX 0.00000 0.00000 0.00000 0.00000 2.13972 + 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 -0.11587 + 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 -0.02342 + 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 0.00006 -0.00159 0.01600 -0.01122 0.00000 + 20 2S -0.00006 0.00170 -0.00546 -0.02685 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00016 + 22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PZ 0.00003 -0.00091 0.00582 0.00280 0.00000 + 6 7 8 9 10 + 6 5PY 2.13972 + 7 5PZ 0.00000 2.09336 + 8 6PX 0.00000 0.00000 0.82820 + 9 6PY -0.11587 0.00000 0.00000 0.82820 + 10 6PZ 0.00000 -0.07450 0.00000 0.00000 0.51618 + 11 7PX 0.00000 0.00000 0.39672 0.00000 0.00000 + 12 7PY -0.02342 0.00000 0.00000 0.39672 0.00000 + 13 7PZ 0.00000 -0.01082 0.00000 0.00000 0.17520 + 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 0.00000 -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 Wed Mar 27 13:43:05 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\Cl1H1\LOOS\27-Mar-2019\ + 0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\ + 0,1\Cl\H,1,1.28367324\\Version=ES64L-G09RevD.01\State=1-SG\HF=-460.089 + 4234\MP2=-460.2420922\MP3=-460.2568913\PUHF=-460.0894234\PMP2-0=-460.2 + 420922\MP4SDQ=-460.2575739\CCSD=-460.2576843\CCSD(T)=-460.2602271\RMSD + =6.398e-09\PG=C*V [C*(H1Cl1)]\\@ + + + WHAT WE HAVE LEARNED + IS LIKE A HANDFUL OF EARTH; + WHAT WE HAVE YET TO LEARN + IS LIKE THE WHOLE WORLD. + + -- AVVAYIAR + Job cpu time: 0 days 0 hours 0 minutes 8.4 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:43:06 2019. diff --git a/G09/Molecules/vdz/small_core/HCl.xyz b/G09/Molecules/vdz/small_core/HCl.xyz new file mode 100644 index 0000000..3fd1528 --- /dev/null +++ b/G09/Molecules/vdz/small_core/HCl.xyz @@ -0,0 +1,5 @@ +0,1 +Cl +H,1,R + +R=1.28367324 diff --git a/G09/Molecules/vdz/small_core/HF.inp b/G09/Molecules/vdz/small_core/HF.inp new file mode 100644 index 0000000..4941065 --- /dev/null +++ b/G09/Molecules/vdz/small_core/HF.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint + +G2 + +0,1 +F +H,1,R + +R=0.91945793 diff --git a/G09/Molecules/vdz/small_core/HF.out b/G09/Molecules/vdz/small_core/HF.out new file mode 100644 index 0000000..6603f6a --- /dev/null +++ b/G09/Molecules/vdz/small_core/HF.out @@ -0,0 +1,916 @@ + 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/41747/Gau-2769.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2770. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:43:06 2019, MaxMem= 0 cpu: 0.1 + (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 13:43:06 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 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 13:43:06 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: 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 Wed Mar 27 13:43:06 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= 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 Wed Mar 27 13:43:07 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 13:43:07 2019, MaxMem= 33554432 cpu: 0.1 + (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 Wed Mar 27 13:43:07 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=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 Wed Mar 27 13:43:07 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 + Range of M.O.s used for correlation: 1 19 + NBasis= 19 NAE= 5 NBE= 5 NFC= 0 NFV= 0 + NROrb= 19 NOA= 5 NOB= 5 NVA= 14 NVB= 14 + Singles contribution to E2= -0.2874334650D-17 + Leave Link 801 at Wed Mar 27 13:43:08 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= 33383922 + LASXX= 3529 LTotXX= 3529 LenRXX= 3529 + LTotAB= 4680 MaxLAS= 19950 LenRXY= 19950 + NonZer= 22230 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 744375 + 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= 33383922 + LASXX= 3529 LTotXX= 3529 LenRXX= 19950 + LTotAB= 2555 MaxLAS= 19950 LenRXY= 2555 + NonZer= 22230 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 743401 + 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 = 0.5249548264D-02 E2= -0.2714768152D-01 + alpha-beta T2 = 0.2937438907D-01 E2= -0.1495915195D+00 + beta-beta T2 = 0.5249548264D-02 E2= -0.2714768152D-01 + ANorm= 0.1019741872D+01 + E2 = -0.2038868826D+00 EUMP2 = -0.10022319940052D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.10001931252D+03 E(PMP2)= -0.10022319940D+03 + Leave Link 804 at Wed Mar 27 13:43:08 2019, MaxMem= 33554432 cpu: 0.2 + (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=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= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.36903833D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.0927040D-02 conv= 1.00D-05. + RLE energy= -0.2028821584 + E3= -0.26806835D-02 EROMP3= -0.10022588008D+03 + E4(SDQ)= -0.21774841D-02 ROMP4(SDQ)= -0.10022805757D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.20287718 E(Corr)= -100.22218970 + NORM(A)= 0.10195421D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.2287604D-01 conv= 1.00D-05. + RLE energy= -0.2031734939 + DE(Corr)= -0.20540009 E(CORR)= -100.22471260 Delta=-2.52D-03 + NORM(A)= 0.10195570D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.1156953D-01 conv= 1.00D-05. + RLE energy= -0.2064954466 + DE(Corr)= -0.20570021 E(CORR)= -100.22501273 Delta=-3.00D-04 + NORM(A)= 0.10203620D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.8273581D-02 conv= 1.00D-05. + RLE energy= -0.2110276279 + DE(Corr)= -0.20746777 E(CORR)= -100.22678029 Delta=-1.77D-03 + NORM(A)= 0.10222841D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.5190248D-02 conv= 1.00D-05. + RLE energy= -0.2083535964 + DE(Corr)= -0.21012536 E(CORR)= -100.22943788 Delta=-2.66D-03 + NORM(A)= 0.10210820D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.0388335D-02 conv= 1.00D-05. + RLE energy= -0.2088401375 + DE(Corr)= -0.20854991 E(CORR)= -100.22786243 Delta= 1.58D-03 + NORM(A)= 0.10212891D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.1690444D-04 conv= 1.00D-05. + RLE energy= -0.2088445050 + DE(Corr)= -0.20884565 E(CORR)= -100.22815817 Delta=-2.96D-04 + NORM(A)= 0.10212908D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.3401999D-05 conv= 1.00D-05. + RLE energy= -0.2088448020 + DE(Corr)= -0.20884481 E(CORR)= -100.22815733 Delta= 8.44D-07 + NORM(A)= 0.10212911D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 5.7243125D-06 conv= 1.00D-05. + RLE energy= -0.2088447972 + DE(Corr)= -0.20884481 E(CORR)= -100.22815733 Delta= 1.40D-09 + NORM(A)= 0.10212911D+01 + CI/CC converged in 9 iterations to DelEn= 1.40D-09 Conv= 1.00D-07 ErrA1= 5.72D-06 Conv= 1.00D-05 + Largest amplitude= 4.71D-02 + Time for triples= 2.34 seconds. + T4(CCSD)= -0.20643115D-02 + T5(CCSD)= 0.12282058D-03 + CCSD(T)= -0.10023009882D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:43:16 2019, MaxMem= 33554432 cpu: 4.6 + (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) (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 Wed Mar 27 13:43:17 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\F1H1\LOOS\27-Mar-2019\0 + \\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\0 + ,1\F\H,1,0.91945793\\Version=ES64L-G09RevD.01\State=1-SG\HF=-100.01931 + 25\MP2=-100.2231994\MP3=-100.2258801\PUHF=-100.0193125\PMP2-0=-100.223 + 1994\MP4SDQ=-100.2280576\CCSD=-100.2281573\CCSD(T)=-100.2300988\RMSD=1 + .611e-09\PG=C*V [C*(H1F1)]\\@ + + + The theorems and results in mathematical physics are + not theorems and results about Nature, but about our + description of it. + --Gerard 't Hooft + Job cpu time: 0 days 0 hours 0 minutes 6.5 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:43:17 2019. diff --git a/G09/Molecules/vdz/small_core/HF.xyz b/G09/Molecules/vdz/small_core/HF.xyz new file mode 100644 index 0000000..9881cf2 --- /dev/null +++ b/G09/Molecules/vdz/small_core/HF.xyz @@ -0,0 +1,5 @@ +0,1 +F +H,1,R + +R=0.91945793 diff --git a/G09/Molecules/vdz/small_core/HOCl.inp b/G09/Molecules/vdz/small_core/HOCl.inp new file mode 100644 index 0000000..f652a91 --- /dev/null +++ b/G09/Molecules/vdz/small_core/HOCl.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) 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/small_core/HOCl.out b/G09/Molecules/vdz/small_core/HOCl.out new file mode 100644 index 0000000..43ca447 --- /dev/null +++ b/G09/Molecules/vdz/small_core/HOCl.out @@ -0,0 +1,1687 @@ + 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/41747/Gau-2772.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2773. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:43:17 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 + 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 13:43:17 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 + 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 13:43:17 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 Wed Mar 27 13:43:18 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= 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 Wed Mar 27 13:43:18 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 13:43:18 2019, MaxMem= 33554432 cpu: 0.1 + (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 Wed Mar 27 13:43:18 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. + 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 Wed Mar 27 13:43:19 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= 1.28D+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 3.14D-06 + Largest core mixing into a valence orbital is 2.29D-06 + Largest valence mixing into a core orbital is 3.14D-06 + Largest core mixing into a valence orbital is 2.29D-06 + Range of M.O.s used for correlation: 2 37 + NBasis= 37 NAE= 13 NBE= 13 NFC= 1 NFV= 0 + NROrb= 36 NOA= 12 NOB= 12 NVA= 24 NVB= 24 + Singles contribution to E2= -0.2691072230D-14 + Leave Link 801 at Wed Mar 27 13:43:20 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= 12 LenV= 33346613 + LASXX= 104514 LTotXX= 104514 LenRXX= 104514 + LTotAB= 128010 MaxLAS= 336960 LenRXY= 336960 + NonZer= 357264 LenScr= 1048576 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1490050 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 12. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 12 LenV= 33346613 + LASXX= 104514 LTotXX= 104514 LenRXX= 336960 + LTotAB= 57504 MaxLAS= 336960 LenRXY= 57504 + NonZer= 357264 LenScr= 1048576 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1443040 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 12. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1325846526D-01 E2= -0.4394744690D-01 + alpha-beta T2 = 0.7778578873D-01 E2= -0.2497510275D+00 + beta-beta T2 = 0.1325846526D-01 E2= -0.4394744690D-01 + ANorm= 0.1050858087D+01 + E2 = -0.3376459213D+00 EUMP2 = -0.53521035297771D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.53487270706D+03 E(PMP2)= -0.53521035298D+03 + Leave Link 804 at Wed Mar 27 13:43:21 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=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= 420 + NAB= 144 NAA= 66 NBB= 66. + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + MP4(R+Q)= 0.19552108D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.2184159D-02 conv= 1.00D-05. + RLE energy= -0.3319485891 + E3= -0.13756991D-01 EROMP3= -0.53522410997D+03 + E4(SDQ)= -0.41489088D-02 ROMP4(SDQ)= -0.53522825888D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.33185080 E(Corr)= -535.20455786 + NORM(A)= 0.10487174D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 4.4681109D-01 conv= 1.00D-05. + RLE energy= -0.3346872694 + DE(Corr)= -0.34528459 E(CORR)= -535.21799165 Delta=-1.34D-02 + NORM(A)= 0.10496137D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 3.7073396D-01 conv= 1.00D-05. + RLE energy= -0.3442348254 + DE(Corr)= -0.34690366 E(CORR)= -535.21961072 Delta=-1.62D-03 + NORM(A)= 0.10536130D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 2.1767215D-01 conv= 1.00D-05. + RLE energy= -0.3569539829 + DE(Corr)= -0.35042700 E(CORR)= -535.22313406 Delta=-3.52D-03 + NORM(A)= 0.10610462D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 3.2155937D-02 conv= 1.00D-05. + RLE energy= -0.3541929253 + DE(Corr)= -0.35616373 E(CORR)= -535.22887079 Delta=-5.74D-03 + NORM(A)= 0.10594214D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 2.5701465D-02 conv= 1.00D-05. + RLE energy= -0.3555178740 + DE(Corr)= -0.35492401 E(CORR)= -535.22763106 Delta= 1.24D-03 + NORM(A)= 0.10603108D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 1.4804794D-03 conv= 1.00D-05. + RLE energy= -0.3555185139 + DE(Corr)= -0.35552282 E(CORR)= -535.22822987 Delta=-5.99D-04 + NORM(A)= 0.10603209D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 4.6761647D-04 conv= 1.00D-05. + RLE energy= -0.3555197426 + DE(Corr)= -0.35551921 E(CORR)= -535.22822627 Delta= 3.61D-06 + NORM(A)= 0.10603234D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 2.2111380D-04 conv= 1.00D-05. + RLE energy= -0.3555194087 + DE(Corr)= -0.35551898 E(CORR)= -535.22822603 Delta= 2.33D-07 + NORM(A)= 0.10603241D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 9.6281575D-05 conv= 1.00D-05. + RLE energy= -0.3555198191 + DE(Corr)= -0.35551935 E(CORR)= -535.22822640 Delta=-3.73D-07 + NORM(A)= 0.10603244D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 4.6431874D-05 conv= 1.00D-05. + RLE energy= -0.3555194812 + DE(Corr)= -0.35551958 E(CORR)= -535.22822664 Delta=-2.32D-07 + NORM(A)= 0.10603246D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 1.3963351D-05 conv= 1.00D-05. + RLE energy= -0.3555196808 + DE(Corr)= -0.35551966 E(CORR)= -535.22822672 Delta=-8.33D-08 + NORM(A)= 0.10603247D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 5.2875618D-06 conv= 1.00D-05. + RLE energy= -0.3555196536 + DE(Corr)= -0.35551966 E(CORR)= -535.22822671 Delta= 7.53D-09 + NORM(A)= 0.10603247D+01 + CI/CC converged in 13 iterations to DelEn= 7.53D-09 Conv= 1.00D-07 ErrA1= 5.29D-06 Conv= 1.00D-05 + Largest amplitude= 8.30D-02 + Time for triples= 6.18 seconds. + T4(CCSD)= -0.83917427D-02 + T5(CCSD)= 0.26820148D-03 + CCSD(T)= -0.53523635025D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:43:53 2019, MaxMem= 33554432 cpu: 18.6 + (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') + 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 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0.00000 + 36 8D+2 0.00000 0.00000 0.00691 0.00000 0.00012 + 37 8D-2 0.00000 0.00393 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 6D+1 0.00047 + 12 6D-1 0.00000 0.00048 + 13 6D+2 0.00000 0.00000 0.00192 + 14 6D-2 0.00000 0.00000 0.00000 0.00063 + 15 2 H 1S 0.00000 0.00000 0.00349 -0.00017 0.36687 + 16 2S 0.00000 0.00000 0.00009 0.00001 0.03892 + 17 3PX 0.00000 0.00000 0.00028 0.00000 0.00000 + 18 3PY 0.00000 0.00000 0.00004 0.00018 0.00000 + 19 3PZ 0.00029 -0.00005 0.00000 0.00000 0.00000 + 20 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 2S 0.00000 0.00000 -0.00001 0.00000 0.00001 + 22 3S 0.00000 0.00000 0.00043 0.00000 -0.00028 + 23 4S 0.00000 0.00000 0.00019 0.00000 -0.00104 + 24 5PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 25 5PY 0.00000 0.00000 -0.00003 0.00000 0.00003 + 26 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PX 0.00000 0.00000 0.00000 0.00045 -0.00112 + 28 6PY 0.00000 0.00000 0.00189 0.00000 -0.00224 + 29 6PZ 0.00000 0.00041 0.00000 0.00000 0.00000 + 30 7PX 0.00000 0.00000 0.00000 0.00062 -0.00715 + 31 7PY 0.00000 0.00000 0.00029 0.00000 -0.00917 + 32 7PZ 0.00000 0.00052 0.00000 0.00000 0.00000 + 33 8D 0 0.00000 0.00000 0.00012 0.00000 -0.00011 + 34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 8D-1 0.00000 0.00010 0.00000 0.00000 0.00000 + 36 8D+2 0.00000 0.00000 0.00040 0.00000 -0.00029 + 37 8D-2 0.00000 0.00000 0.00000 0.00008 0.00083 + 16 17 18 19 20 + 16 2S 0.01305 + 17 3PX 0.00000 0.00719 + 18 3PY 0.00000 0.00000 0.00130 + 19 3PZ 0.00000 0.00000 0.00000 0.00186 + 20 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.17585 + 21 2S 0.00002 0.00000 0.00000 0.00000 -0.17676 + 22 3S 0.00047 -0.00003 0.00000 0.00000 -0.00358 + 23 4S 0.00356 -0.00007 -0.00024 0.00000 0.00459 + 24 5PX 0.00007 0.00000 0.00000 0.00000 0.00000 + 25 5PY 0.00024 0.00000 0.00000 0.00000 0.00000 + 26 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 6PX -0.00182 -0.00001 0.00015 0.00000 0.00000 + 28 6PY -0.00555 -0.00028 0.00045 0.00000 0.00000 + 29 6PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 + 30 7PX -0.00480 0.00003 0.00043 0.00000 0.00000 + 31 7PY -0.00889 -0.00082 0.00081 0.00000 0.00000 + 32 7PZ 0.00000 0.00000 0.00000 -0.00032 0.00000 + 33 8D 0 -0.00016 -0.00001 0.00004 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 0.00004 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 Wed Mar 27 13:43:53 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\Cl1H1O1\LOOS\27-Mar-201 + 9\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2 + \\0,1\O\H,1,0.96804646\Cl,1,1.7074574,2,102.46612245\\Version=ES64L-G0 + 9RevD.01\State=1-A'\HF=-534.8727071\MP2=-535.210353\MP3=-535.22411\PUH + F=-534.8727071\PMP2-0=-535.210353\MP4SDQ=-535.2282589\CCSD=-535.228226 + 7\CCSD(T)=-535.2363503\RMSD=9.092e-09\PG=CS [SG(Cl1H1O1)]\\@ + + + THE VALUE OF PHILOSOPHY IS, IN FACT, TO BE SOUGHT LARGELY IN ITS + VERY UNCERTAINTY. THE MAN WHO HAS NO TINCTURE OF PHILOSOPHY GOES + THROUGH LIFE IMPRISONED IN THE PREJUDICES DERIVED FROM COMMON SENSE, + FROM THE HABITUAL BELIEFS OF HIS AGE OR HIS NATION, AND FROM + CONVICTIONS WHICH HAVE GROWN UP IN HIS MIND WITHOUT THE CO-OPERATION + OR CONSENT OF HIS DELIBERATE REASON. TO SUCH A MAN THE WORLD TENDS + TO BE DEFINITE, FINITE, OBVIOUS; COMMON OBJECTS ROUSE NO QUESTIONS, + AND UNFAMILIAR POSSIBILITIES ARE CONTEMPTUOUSLY REJECTED. + + -- BERTRAND RUSSELL + Job cpu time: 0 days 0 hours 0 minutes 21.9 seconds. + File lengths (MBytes): RWF= 91 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:43:53 2019. diff --git a/G09/Molecules/vdz/small_core/HOCl.xyz b/G09/Molecules/vdz/small_core/HOCl.xyz new file mode 100644 index 0000000..f5571d8 --- /dev/null +++ b/G09/Molecules/vdz/small_core/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/small_core/Li2.inp b/G09/Molecules/vdz/small_core/Li2.inp new file mode 100644 index 0000000..233e565 --- /dev/null +++ b/G09/Molecules/vdz/small_core/Li2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint + +G2 + +0,1 +Li +Li,1,R + +R=2.72127987 diff --git a/G09/Molecules/vdz/small_core/Li2.out b/G09/Molecules/vdz/small_core/Li2.out new file mode 100644 index 0000000..d964e9e --- /dev/null +++ b/G09/Molecules/vdz/small_core/Li2.out @@ -0,0 +1,1259 @@ + 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/41747/Gau-2775.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2776. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:43:53 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 13:43:53 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 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 13:43:53 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: 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 Wed Mar 27 13:43:54 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= 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 Wed Mar 27 13:43:54 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 13:43:54 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 Wed Mar 27 13:43:54 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=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 Wed Mar 27 13:43:54 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 + Range of M.O.s used for correlation: 1 28 + NBasis= 28 NAE= 3 NBE= 3 NFC= 0 NFV= 0 + NROrb= 28 NOA= 3 NOB= 3 NVA= 25 NVB= 25 + Singles contribution to E2= -0.1514618745D-17 + Leave Link 801 at Wed Mar 27 13:43:55 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= 4 MOrb= 3 LenV= 33370222 + LASXX= 4079 LTotXX= 4079 LenRXX= 8931 + LTotAB= 4852 MaxLAS= 23688 LenRXY= 0 + NonZer= 13010 LenScr= 720896 LnRSAI= 23688 + LnScr1= 720896 LExtra= 0 Total= 1474411 + 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= 33370222 + LASXX= 4079 LTotXX= 4079 LenRXX= 7828 + LTotAB= 3749 MaxLAS= 23688 LenRXY= 0 + NonZer= 11907 LenScr= 720896 LnRSAI= 23688 + LnScr1= 720896 LExtra= 0 Total= 1473308 + 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 = 0.1519695511D-04 E2= -0.5014097942D-04 + alpha-beta T2 = 0.3234979552D-01 E2= -0.1985688837D-01 + beta-beta T2 = 0.1519695511D-04 E2= -0.5014097942D-04 + ANorm= 0.1016061115D+01 + E2 = -0.1995717033D-01 EUMP2 = -0.14889778153208D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.14869820983D+02 E(PMP2)= -0.14889778153D+02 + Leave Link 804 at Wed Mar 27 13:43:55 2019, MaxMem= 33554432 cpu: 0.2 + (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=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= 24 + NAB= 9 NAA= 3 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + MP4(R+Q)= 0.71508093D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.0144595D-03 conv= 1.00D-05. + RLE energy= -0.0193426409 + E3= -0.65167558D-02 EROMP3= -0.14896294909D+02 + E4(SDQ)= -0.27621186D-02 ROMP4(SDQ)= -0.14899057028D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.19323117E-01 E(Corr)= -14.889144100 + NORM(A)= 0.10149629D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 8.1610454D-02 conv= 1.00D-05. + RLE energy= -0.0198783486 + DE(Corr)= -0.25648706E-01 E(CORR)= -14.895469688 Delta=-6.33D-03 + NORM(A)= 0.10159275D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 7.8090054D-02 conv= 1.00D-05. + RLE energy= -0.0222663822 + DE(Corr)= -0.25893101E-01 E(CORR)= -14.895714084 Delta=-2.44D-04 + NORM(A)= 0.10210066D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 6.2975897D-02 conv= 1.00D-05. + RLE energy= -0.0447338430 + DE(Corr)= -0.27064612E-01 E(CORR)= -14.896885595 Delta=-1.17D-03 + NORM(A)= 0.11163722D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 9.7786536D-02 conv= 1.00D-05. + RLE energy= -0.0505171447 + DE(Corr)= -0.37256282E-01 E(CORR)= -14.907077264 Delta=-1.02D-02 + NORM(A)= 0.11524704D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.4251387D-01 conv= 1.00D-05. + RLE energy= -0.0306931609 + DE(Corr)= -0.39533594E-01 E(CORR)= -14.909354577 Delta=-2.28D-03 + NORM(A)= 0.10471763D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 6.2765711D-03 conv= 1.00D-05. + RLE energy= -0.0324682907 + DE(Corr)= -0.31132942E-01 E(CORR)= -14.900953925 Delta= 8.40D-03 + NORM(A)= 0.10548947D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 6.8951365D-03 conv= 1.00D-05. + RLE energy= -0.0316480591 + DE(Corr)= -0.31982708E-01 E(CORR)= -14.901803691 Delta=-8.50D-04 + NORM(A)= 0.10513169D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 7.7223495D-04 conv= 1.00D-05. + RLE energy= -0.0315538306 + DE(Corr)= -0.31598800E-01 E(CORR)= -14.901419783 Delta= 3.84D-04 + NORM(A)= 0.10509028D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.3846768D-04 conv= 1.00D-05. + RLE energy= -0.0315484907 + DE(Corr)= -0.31552018E-01 E(CORR)= -14.901373001 Delta= 4.68D-05 + NORM(A)= 0.10508785D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 4.2153768D-05 conv= 1.00D-05. + RLE energy= -0.0315493986 + DE(Corr)= -0.31549221E-01 E(CORR)= -14.901370204 Delta= 2.80D-06 + NORM(A)= 0.10508814D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.2696484D-05 conv= 1.00D-05. + RLE energy= -0.0315502156 + DE(Corr)= -0.31549794E-01 E(CORR)= -14.901370777 Delta=-5.73D-07 + NORM(A)= 0.10508844D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 4.9400556D-06 conv= 1.00D-05. + RLE energy= -0.0315501191 + DE(Corr)= -0.31550151E-01 E(CORR)= -14.901371134 Delta=-3.57D-07 + NORM(A)= 0.10508841D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.9668471D-06 conv= 1.00D-05. + RLE energy= -0.0315501405 + DE(Corr)= -0.31550132E-01 E(CORR)= -14.901371115 Delta= 1.88D-08 + NORM(A)= 0.10508842D+01 + CI/CC converged in 14 iterations to DelEn= 1.88D-08 Conv= 1.00D-07 ErrA1= 1.97D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 3 3 6 6 -0.117115D+00 + ABAB 3 3 5 5 -0.117115D+00 + Largest amplitude= 1.17D-01 + Time for triples= 4.64 seconds. + T4(CCSD)= -0.54591327D-04 + T5(CCSD)= -0.55206098D-06 + CCSD(T)= -0.14901426259D+02 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:44:18 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 (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 0.34455 0.37163 0.37163 0.42169 + Alpha virt. eigenvalues -- 0.42169 0.47795 0.54348 0.54348 0.87865 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--V (PIU)--V + Eigenvalues -- -2.44881 -2.44853 -0.17944 0.00778 0.03237 + 1 1 Li 1S 0.70647 0.70648 -0.13341 -0.06522 0.00000 + 2 2S 0.00668 0.00301 0.27723 0.18329 0.00000 + 3 3S -0.00265 -0.01689 0.27920 -0.83042 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.11300 + 6 4PZ 0.00142 0.00777 -0.10271 0.09914 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.46728 + 9 5PZ -0.00084 0.00434 -0.00185 0.88750 0.00000 + 10 6D 0 0.00032 -0.00294 0.00691 -0.00211 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 0.00393 + 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 0.70647 -0.70648 -0.13341 0.06522 0.00000 + 16 2S 0.00668 -0.00301 0.27723 -0.18329 0.00000 + 17 3S -0.00265 0.01689 0.27920 0.83042 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 0.00000 0.11300 + 20 4PZ -0.00142 0.00777 0.10271 0.09914 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 0.00000 0.46728 + 23 5PZ 0.00084 0.00434 0.00185 0.88750 0.00000 + 24 6D 0 0.00032 0.00294 0.00691 0.00211 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 -0.00393 + 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 + (PIU)--V (SGG)--V (PIG)--V (PIG)--V (SGU)--V + Eigenvalues -- 0.03237 0.04457 0.06668 0.06668 0.08454 + 1 1 Li 1S 0.00000 0.00730 0.00000 0.00000 -0.12700 + 2 2S 0.00000 -0.13804 0.00000 0.00000 -0.02217 + 3 3S 0.00000 0.53885 0.00000 0.00000 5.35640 + 4 4PX 0.11300 0.00000 0.01260 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.01260 0.00000 + 6 4PZ 0.00000 0.10816 0.00000 0.00000 0.07066 + 7 5PX 0.46728 0.00000 1.34095 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 1.34095 0.00000 + 9 5PZ 0.00000 0.81132 0.00000 0.00000 -2.58431 + 10 6D 0 0.00000 -0.00243 0.00000 0.00000 0.07061 + 11 6D+1 0.00393 0.00000 0.00508 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00508 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 0.00730 0.00000 0.00000 0.12700 + 16 2S 0.00000 -0.13804 0.00000 0.00000 0.02217 + 17 3S 0.00000 0.53885 0.00000 0.00000 -5.35640 + 18 4PX 0.11300 0.00000 -0.01260 0.00000 0.00000 + 19 4PY 0.00000 0.00000 0.00000 -0.01260 0.00000 + 20 4PZ 0.00000 -0.10816 0.00000 0.00000 0.07066 + 21 5PX 0.46728 0.00000 -1.34095 0.00000 0.00000 + 22 5PY 0.00000 0.00000 0.00000 -1.34095 0.00000 + 23 5PZ 0.00000 -0.81132 0.00000 0.00000 -2.58431 + 24 6D 0 0.00000 -0.00243 0.00000 0.00000 -0.07061 + 25 6D+1 -0.00393 0.00000 0.00508 0.00000 0.00000 + 26 6D-1 0.00000 0.00000 0.00000 0.00508 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 + (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V + Eigenvalues -- 0.14299 0.16330 0.16330 0.17604 0.21560 + 1 1 Li 1S 0.03343 0.00000 0.00000 0.03216 0.00000 + 2 2S 0.69854 0.00000 0.00000 1.12900 0.00000 + 3 3S -0.46353 0.00000 0.00000 -0.95510 0.00000 + 4 4PX 0.00000 0.00000 0.81881 0.00000 -0.95070 + 5 4PY 0.00000 0.81881 0.00000 0.00000 0.00000 + 6 4PZ -0.56435 0.00000 0.00000 0.55991 0.00000 + 7 5PX 0.00000 0.00000 -0.55268 0.00000 0.95837 + 8 5PY 0.00000 -0.55268 0.00000 0.00000 0.00000 + 9 5PZ 0.93161 0.00000 0.00000 -0.28374 0.00000 + 10 6D 0 -0.04294 0.00000 0.00000 0.06436 0.00000 + 11 6D+1 0.00000 0.00000 -0.01284 0.00000 -0.15822 + 12 6D-1 0.00000 -0.01284 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 0.03343 0.00000 0.00000 0.03216 0.00000 + 16 2S 0.69854 0.00000 0.00000 1.12900 0.00000 + 17 3S -0.46353 0.00000 0.00000 -0.95510 0.00000 + 18 4PX 0.00000 0.00000 0.81881 0.00000 0.95070 + 19 4PY 0.00000 0.81881 0.00000 0.00000 0.00000 + 20 4PZ 0.56435 0.00000 0.00000 -0.55991 0.00000 + 21 5PX 0.00000 0.00000 -0.55268 0.00000 -0.95837 + 22 5PY 0.00000 -0.55268 0.00000 0.00000 0.00000 + 23 5PZ -0.93161 0.00000 0.00000 0.28374 0.00000 + 24 6D 0 -0.04294 0.00000 0.00000 0.06436 0.00000 + 25 6D+1 0.00000 0.00000 0.01284 0.00000 -0.15822 + 26 6D-1 0.00000 0.01284 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 + (PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)-- + Eigenvalues -- 0.21560 0.25449 0.32769 0.34455 0.34455 + 1 1 Li 1S 0.00000 -0.10281 -0.03356 0.00000 0.00000 + 2 2S 0.00000 -1.20945 -1.24467 0.00000 0.00000 + 3 3S 0.00000 6.10933 5.54527 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 4PY -0.95070 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 -0.88722 -0.02213 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.95837 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 -1.83495 -1.99075 0.00000 0.00000 + 10 6D 0 0.00000 -0.12491 0.60038 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 -0.15822 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.64703 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.64703 + 15 2 Li 1S 0.00000 0.10281 0.03356 0.00000 0.00000 + 16 2S 0.00000 1.20945 1.24467 0.00000 0.00000 + 17 3S 0.00000 -6.10933 -5.54527 0.00000 0.00000 + 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 4PY 0.95070 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 -0.88722 -0.02213 0.00000 0.00000 + 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 5PY -0.95837 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 -1.83495 -1.99075 0.00000 0.00000 + 24 6D 0 0.00000 0.12491 -0.60038 0.00000 0.00000 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 6D-1 -0.15822 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 0.64703 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.64703 + 21 22 23 24 25 + (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V + Eigenvalues -- 0.37163 0.37163 0.42169 0.42169 0.47795 + 1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 -0.11175 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.65752 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.36669 + 4 4PX 0.00000 0.23823 0.00000 0.00000 0.00000 + 5 4PY 0.23823 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.09487 + 7 5PX 0.00000 -0.08718 0.00000 0.00000 0.00000 + 8 5PY -0.08718 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 -0.41414 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.80081 + 11 6D+1 0.00000 0.61243 0.00000 0.00000 0.00000 + 12 6D-1 0.61243 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.78778 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.78778 0.00000 + 15 2 Li 1S 0.00000 0.00000 0.00000 0.00000 -0.11175 + 16 2S 0.00000 0.00000 0.00000 0.00000 -0.65752 + 17 3S 0.00000 0.00000 0.00000 0.00000 0.36669 + 18 4PX 0.00000 0.23823 0.00000 0.00000 0.00000 + 19 4PY 0.23823 0.00000 0.00000 0.00000 0.00000 + 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.09487 + 21 5PX 0.00000 -0.08718 0.00000 0.00000 0.00000 + 22 5PY -0.08718 0.00000 0.00000 0.00000 0.00000 + 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.41414 + 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.80081 + 25 6D+1 0.00000 -0.61243 0.00000 0.00000 0.00000 + 26 6D-1 -0.61243 0.00000 0.00000 0.00000 0.00000 + 27 6D+2 0.00000 0.00000 -0.78778 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 -0.78778 0.00000 + 26 27 28 + (PIG)--V (PIG)--V (SGU)--V + Eigenvalues -- 0.54348 0.54348 0.87865 + 1 1 Li 1S 0.00000 0.00000 0.27497 + 2 2S 0.00000 0.00000 2.90575 + 3 3S 0.00000 0.00000 -0.09719 + 4 4PX 0.00000 -0.66610 0.00000 + 5 4PY -0.66610 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 -2.84539 + 7 5PX 0.00000 -0.09923 0.00000 + 8 5PY -0.09923 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.16274 + 10 6D 0 0.00000 0.00000 1.42314 + 11 6D+1 0.00000 1.15947 0.00000 + 12 6D-1 1.15947 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 + 15 2 Li 1S 0.00000 0.00000 -0.27497 + 16 2S 0.00000 0.00000 -2.90575 + 17 3S 0.00000 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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 Wed Mar 27 13:44:18 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\Li2\LOOS\27-Mar-2019\0\ + \#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\0, + 1\Li\Li,1,2.72127987\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-14.8698 + 21\MP2=-14.8897782\MP3=-14.8962949\PUHF=-14.869821\PMP2-0=-14.8897782\ + MP4SDQ=-14.899057\CCSD=-14.9013711\CCSD(T)=-14.9014263\RMSD=2.309e-09\ + PG=D*H [C*(Li1.Li1)]\\@ + + + FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... + MAUDE BY TENNYSON + 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 Wed Mar 27 13:44:18 2019. diff --git a/G09/Molecules/vdz/small_core/Li2.xyz b/G09/Molecules/vdz/small_core/Li2.xyz new file mode 100644 index 0000000..b5c5ead --- /dev/null +++ b/G09/Molecules/vdz/small_core/Li2.xyz @@ -0,0 +1,5 @@ +0,1 +Li +Li,1,R + +R=2.72127987 diff --git a/G09/Molecules/vdz/small_core/LiF.inp b/G09/Molecules/vdz/small_core/LiF.inp new file mode 100644 index 0000000..76907b6 --- /dev/null +++ b/G09/Molecules/vdz/small_core/LiF.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint + +G2 + +0,1 +Li +F,1,LiF + +LiF=1.56359565 diff --git a/G09/Molecules/vdz/small_core/LiF.out b/G09/Molecules/vdz/small_core/LiF.out new file mode 100644 index 0000000..8c74c44 --- /dev/null +++ b/G09/Molecules/vdz/small_core/LiF.out @@ -0,0 +1,1271 @@ + 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/41747/Gau-2777.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2778. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:44:18 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 13:44:18 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 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 13:44:19 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 Wed Mar 27 13:44:19 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 Wed Mar 27 13:44:19 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 13:44:19 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 Wed Mar 27 13:44:19 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=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 Wed Mar 27 13:44:20 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 + Range of M.O.s used for correlation: 1 28 + NBasis= 28 NAE= 6 NBE= 6 NFC= 0 NFV= 0 + NROrb= 28 NOA= 6 NOB= 6 NVA= 22 NVB= 22 + Singles contribution to E2= -0.1315563460D-17 + Leave Link 801 at Wed Mar 27 13:44:20 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= 33371034 + LASXX= 14359 LTotXX= 14359 LenRXX= 14359 + LTotAB= 17428 MaxLAS= 78120 LenRXY= 78120 + NonZer= 85176 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 813375 + 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= 6 LenV= 33371034 + LASXX= 14359 LTotXX= 14359 LenRXX= 78120 + LTotAB= 10631 MaxLAS= 78120 LenRXY= 10631 + NonZer= 85176 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 809647 + 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 = 0.6484141779D-02 E2= -0.2898643487D-01 + alpha-beta T2 = 0.3327449267D-01 E2= -0.1513396015D+00 + beta-beta T2 = 0.6484141779D-02 E2= -0.2898643487D-01 + ANorm= 0.1022860096D+01 + E2 = -0.2093124712D+00 EUMP2 = -0.10715443542008D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.10694512295D+03 E(PMP2)= -0.10715443542D+03 + Leave Link 804 at Wed Mar 27 13:44:20 2019, MaxMem= 33554432 cpu: 0.3 + (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=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= 102 + NAB= 36 NAA= 15 NBB= 15. + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + MP4(R+Q)= -0.45739469D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.6067037D-02 conv= 1.00D-05. + RLE energy= -0.2089542507 + E3= 0.49327815D-02 EROMP3= -0.10714950264D+03 + E4(SDQ)= -0.60196370D-02 ROMP4(SDQ)= -0.10715552228D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.20895364 E(Corr)= -107.15407659 + NORM(A)= 0.10227685D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 1.7889497D-01 conv= 1.00D-05. + RLE energy= -0.2082350440 + DE(Corr)= -0.20365570 E(CORR)= -107.14877864 Delta= 5.30D-03 + NORM(A)= 0.10224172D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 1.4894258D-01 conv= 1.00D-05. + RLE energy= -0.2087796191 + DE(Corr)= -0.20439203 E(CORR)= -107.14951498 Delta=-7.36D-04 + NORM(A)= 0.10227371D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 1.2145164D-01 conv= 1.00D-05. + RLE energy= 0.2063909542 + DE(Corr)= -0.20536310 E(CORR)= -107.15048605 Delta=-9.71D-04 + NORM(A)= 0.34461453D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 1.1816365D+01 conv= 1.00D-05. + RLE energy= -0.2096294134 + DE(Corr)= -0.33065297 E(CORR)= -107.27577592 Delta=-1.25D-01 + NORM(A)= 0.10233165D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 1.1252292D-01 conv= 1.00D-05. + RLE energy= -0.2101806030 + DE(Corr)= -0.20599078 E(CORR)= -107.15111373 Delta= 1.25D-01 + NORM(A)= 0.10252375D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 4.1841858D-02 conv= 1.00D-05. + RLE energy= -0.2099765051 + DE(Corr)= -0.20883166 E(CORR)= -107.15395461 Delta=-2.84D-03 + NORM(A)= 0.10253105D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 3.0881889D-02 conv= 1.00D-05. + RLE energy= -0.2094402734 + DE(Corr)= -0.20896003 E(CORR)= -107.15408298 Delta=-1.28D-04 + NORM(A)= 0.10256787D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 5.3627370D-03 conv= 1.00D-05. + RLE energy= -0.2094703936 + DE(Corr)= -0.20929100 E(CORR)= -107.15441394 Delta=-3.31D-04 + NORM(A)= 0.10257091D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 5.8864826D-03 conv= 1.00D-05. + RLE energy= -0.2093575029 + DE(Corr)= -0.20927875 E(CORR)= -107.15440170 Delta= 1.22D-05 + NORM(A)= 0.10258699D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 4.3351955D-04 conv= 1.00D-05. + RLE energy= -0.2093575075 + DE(Corr)= -0.20935831 E(CORR)= -107.15448126 Delta=-7.96D-05 + NORM(A)= 0.10258728D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 2.4540803D-04 conv= 1.00D-05. + RLE energy= -0.2093571956 + DE(Corr)= -0.20935764 E(CORR)= -107.15448059 Delta= 6.68D-07 + NORM(A)= 0.10258740D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 8.3519406D-05 conv= 1.00D-05. + RLE energy= -0.2093574439 + DE(Corr)= -0.20935784 E(CORR)= -107.15448079 Delta=-1.97D-07 + NORM(A)= 0.10258737D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 4.0089231D-05 conv= 1.00D-05. + RLE energy= -0.2093575930 + DE(Corr)= -0.20935767 E(CORR)= -107.15448062 Delta= 1.73D-07 + NORM(A)= 0.10258736D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 2.0935777D-05 conv= 1.00D-05. + RLE energy= -0.2093576103 + DE(Corr)= -0.20935763 E(CORR)= -107.15448058 Delta= 4.18D-08 + NORM(A)= 0.10258734D+01 + Iteration Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 8.4218030D-06 conv= 1.00D-05. + RLE energy= -0.2093576270 + DE(Corr)= -0.20935763 E(CORR)= -107.15448058 Delta=-7.06D-09 + NORM(A)= 0.10258734D+01 + CI/CC converged in 16 iterations to DelEn=-7.06D-09 Conv= 1.00D-07 ErrA1= 8.42D-06 Conv= 1.00D-05 + Largest amplitude= 4.24D-02 + Time for triples= 13.65 seconds. + T4(CCSD)= -0.36410772D-02 + T5(CCSD)= 0.91514948D-03 + CCSD(T)= -0.10715720651D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:45:03 2019, MaxMem= 33554432 cpu: 17.7 + (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 (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 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28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 5PX 0.42729 + 22 5PY 0.00000 0.42729 + 23 5PZ 0.00000 0.00000 0.49933 + 24 6D 0 0.00000 0.00000 0.00000 0.00021 + 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00013 + 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 0.00013 + 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 1.99950 0.99975 0.99975 0.00000 + 2 2S 0.04892 0.02446 0.02446 0.00000 + 3 3S -0.00581 -0.00291 -0.00291 0.00000 + 4 4PX 0.08086 0.04043 0.04043 0.00000 + 5 4PY 0.08086 0.04043 0.04043 0.00000 + 6 4PZ 0.05265 0.02633 0.02633 0.00000 + 7 5PX -0.00270 -0.00135 -0.00135 0.00000 + 8 5PY -0.00270 -0.00135 -0.00135 0.00000 + 9 5PZ 0.00715 0.00357 0.00357 0.00000 + 10 6D 0 0.01691 0.00845 0.00845 0.00000 + 11 6D+1 0.05082 0.02541 0.02541 0.00000 + 12 6D-1 0.05082 0.02541 0.02541 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 1.99899 0.99949 0.99949 0.00000 + 16 2S 0.87799 0.43900 0.43900 0.00000 + 17 3S 1.06071 0.53036 0.53036 0.00000 + 18 4PX 1.09186 0.54593 0.54593 0.00000 + 19 4PY 1.09186 0.54593 0.54593 0.00000 + 20 4PZ 1.12112 0.56056 0.56056 0.00000 + 21 5PX 0.77893 0.38946 0.38946 0.00000 + 22 5PY 0.77893 0.38946 0.38946 0.00000 + 23 5PZ 0.82165 0.41083 0.41083 0.00000 + 24 6D 0 0.00022 0.00011 0.00011 0.00000 + 25 6D+1 0.00023 0.00012 0.00012 0.00000 + 26 6D-1 0.00023 0.00012 0.00012 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 2.126285 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 Wed Mar 27 13:45:04 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\F1Li1\LOOS\27-Mar-2019\ + 0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\ + 0,1\Li\F,1,1.56359565\\Version=ES64L-G09RevD.01\State=1-SG\HF=-106.945 + 1229\MP2=-107.1544354\MP3=-107.1495026\PUHF=-106.9451229\PMP2-0=-107.1 + 544354\MP4SDQ=-107.1555223\CCSD=-107.1544806\CCSD(T)=-107.1572065\RMSD + =1.566e-09\PG=C*V [C*(Li1F1)]\\@ + + + ARTHROPOD AXIOM: A COMPUTER SYSTEM IS LIKE A SPIDER'S WEB. + YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. + -- GREG WETTSTEIN + Job cpu time: 0 days 0 hours 0 minutes 19.4 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:45:07 2019. diff --git a/G09/Molecules/vdz/small_core/LiF.xyz b/G09/Molecules/vdz/small_core/LiF.xyz new file mode 100644 index 0000000..e63c816 --- /dev/null +++ b/G09/Molecules/vdz/small_core/LiF.xyz @@ -0,0 +1,5 @@ +0,1 +Li +F,1,LiF + +LiF=1.56359565 diff --git a/G09/Molecules/vdz/small_core/LiH.inp b/G09/Molecules/vdz/small_core/LiH.inp new file mode 100644 index 0000000..0a1b9b0 --- /dev/null +++ b/G09/Molecules/vdz/small_core/LiH.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint + +G2 + +0,1 +Li +H,1,R + +R=1.61452972 diff --git a/G09/Molecules/vdz/small_core/LiH.out b/G09/Molecules/vdz/small_core/LiH.out new file mode 100644 index 0000000..0ae3359 --- /dev/null +++ b/G09/Molecules/vdz/small_core/LiH.out @@ -0,0 +1,932 @@ + 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/41747/Gau-2816.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2817. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:45:07 2019, MaxMem= 0 cpu: 0.1 + (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 13:45:07 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 + 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 13:45:07 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: 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 Wed Mar 27 13:45:07 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= 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 Wed Mar 27 13:45:08 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 13:45:08 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= -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 Wed Mar 27 13:45:08 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=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 Wed Mar 27 13:45:08 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 + Range of M.O.s used for correlation: 1 19 + NBasis= 19 NAE= 2 NBE= 2 NFC= 0 NFV= 0 + NROrb= 19 NOA= 2 NOB= 2 NVA= 17 NVB= 17 + Singles contribution to E2= -0.2003369026D-17 + Leave Link 801 at Wed Mar 27 13:45:09 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= 2 MOrb= 2 LenV= 33383877 + LASXX= 1709 LTotXX= 1709 LenRXX= 1709 + LTotAB= 2200 MaxLAS= 7980 LenRXY= 7980 + NonZer= 8892 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 730585 + 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= 2 LenV= 33383877 + LASXX= 1709 LTotXX= 1709 LenRXX= 7980 + LTotAB= 1707 MaxLAS= 7980 LenRXY= 1707 + NonZer= 8892 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 730583 + 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 = 0.7436973195D-05 E2= -0.2895729508D-04 + alpha-beta T2 = 0.1281703782D-01 E2= -0.2272229485D-01 + beta-beta T2 = 0.7436973195D-05 E2= -0.2895729508D-04 + ANorm= 0.1006395505D+01 + E2 = -0.2278020944D-01 EUMP2 = -0.80064637059913D+01 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.79836834965D+01 E(PMP2)= -0.80064637060D+01 + Leave Link 804 at Wed Mar 27 13:45:09 2019, MaxMem= 33554432 cpu: 0.2 + (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=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= 10 + NAB= 4 NAA= 1 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + MP4(R+Q)= 0.61224217D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.1699043D-03 conv= 1.00D-05. + RLE energy= -0.0224942623 + E3= -0.58328396D-02 EROMP3= -0.80122965455D+01 + E4(SDQ)= -0.16691902D-02 ROMP4(SDQ)= -0.80139657357D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.22490627E-01 E(Corr)= -8.0061741239 + NORM(A)= 0.10061891D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 3.8694400D-02 conv= 1.00D-05. + RLE energy= -0.0232655479 + DE(Corr)= -0.28248804E-01 E(CORR)= -8.0119323001 Delta=-5.76D-03 + NORM(A)= 0.10066649D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 3.5383355D-02 conv= 1.00D-05. + RLE energy= -0.0244999635 + DE(Corr)= -0.28487238E-01 E(CORR)= -8.0121707347 Delta=-2.38D-04 + NORM(A)= 0.10075427D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 3.0054340D-02 conv= 1.00D-05. + RLE energy= -0.0316228267 + DE(Corr)= -0.28897642E-01 E(CORR)= -8.0125811389 Delta=-4.10D-04 + NORM(A)= 0.10143337D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 3.3872773D-03 conv= 1.00D-05. + RLE energy= -0.0287067448 + DE(Corr)= -0.31242640E-01 E(CORR)= -8.0149261364 Delta=-2.34D-03 + NORM(A)= 0.10113625D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 1.0901509D-02 conv= 1.00D-05. + RLE energy= -0.0311025538 + DE(Corr)= -0.30301758E-01 E(CORR)= -8.0139852546 Delta= 9.41D-04 + NORM(A)= 0.10140703D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 3.7394899D-04 conv= 1.00D-05. + RLE energy= -0.0310791151 + DE(Corr)= -0.31090597E-01 E(CORR)= -8.0147740934 Delta=-7.89D-04 + NORM(A)= 0.10140235D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 8.8560090D-05 conv= 1.00D-05. + RLE energy= -0.0310790328 + DE(Corr)= -0.31080046E-01 E(CORR)= -8.0147635423 Delta= 1.06D-05 + NORM(A)= 0.10140232D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 2.2252724D-05 conv= 1.00D-05. + RLE energy= -0.0310806628 + DE(Corr)= -0.31079889E-01 E(CORR)= -8.0147633859 Delta= 1.56D-07 + NORM(A)= 0.10140273D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 6.3479641D-06 conv= 1.00D-05. + RLE energy= -0.0310807389 + DE(Corr)= -0.31080694E-01 E(CORR)= -8.0147641906 Delta=-8.05D-07 + NORM(A)= 0.10140276D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 2.5133087D-06 conv= 1.00D-05. + RLE energy= -0.0310807279 + DE(Corr)= -0.31080738E-01 E(CORR)= -8.0147642347 Delta=-4.40D-08 + NORM(A)= 0.10140275D+01 + CI/CC converged in 11 iterations to DelEn=-4.40D-08 Conv= 1.00D-07 ErrA1= 2.51D-06 Conv= 1.00D-05 + Largest amplitude= 5.38D-02 + Time for triples= 0.40 seconds. + T4(CCSD)= -0.94822610D-05 + T5(CCSD)= 0.23751002D-06 + CCSD(T)= -0.80147734794D+01 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:45:13 2019, MaxMem= 33554432 cpu: 1.5 + (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) + 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 Wed Mar 27 13:45:13 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\H1Li1\LOOS\27-Mar-2019\ + 0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\ + 0,1\Li\H,1,1.61452972\\Version=ES64L-G09RevD.01\State=1-SG\HF=-7.98368 + 35\MP2=-8.0064637\MP3=-8.0122965\PUHF=-7.9836835\PMP2-0=-8.0064637\MP4 + SDQ=-8.0139657\CCSD=-8.0147642\CCSD(T)=-8.0147735\RMSD=8.824e-09\PG=C* + V [C*(H1Li1)]\\@ + + + ONE OF THE BENEFITS OF A COLLEGE EDUCATION + IS TO SHOW THE BOY ITS LITTLE AVAIL + EMERSON IN 'CULTURE' + Job cpu time: 0 days 0 hours 0 minutes 3.3 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:45:13 2019. diff --git a/G09/Molecules/vdz/small_core/LiH.xyz b/G09/Molecules/vdz/small_core/LiH.xyz new file mode 100644 index 0000000..34243f8 --- /dev/null +++ b/G09/Molecules/vdz/small_core/LiH.xyz @@ -0,0 +1,5 @@ +0,1 +Li +H,1,R + +R=1.61452972 diff --git a/G09/Molecules/vdz/small_core/N2.inp b/G09/Molecules/vdz/small_core/N2.inp new file mode 100644 index 0000000..7e80638 --- /dev/null +++ b/G09/Molecules/vdz/small_core/N2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint + +G2 + +0,1 +N +N,1,NN + +NN=1.0987918 diff --git a/G09/Molecules/vdz/small_core/N2.out b/G09/Molecules/vdz/small_core/N2.out new file mode 100644 index 0000000..ea80e8b --- /dev/null +++ b/G09/Molecules/vdz/small_core/N2.out @@ -0,0 +1,1217 @@ + 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/41747/Gau-2818.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2819. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:45:13 2019, MaxMem= 0 cpu: 0.1 + (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 13:45:14 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 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 13:45:14 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 Wed Mar 27 13:45:14 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. + 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 Wed Mar 27 13:45:14 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 13:45:14 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= -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 Wed Mar 27 13:45:15 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=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 Wed Mar 27 13:45:15 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 + Range of M.O.s used for correlation: 1 28 + NBasis= 28 NAE= 7 NBE= 7 NFC= 0 NFV= 0 + NROrb= 28 NOA= 7 NOB= 7 NVA= 21 NVB= 21 + Singles contribution to E2= -0.3773584058D-16 + Leave Link 801 at Wed Mar 27 13:45:15 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= 33370228 + LASXX= 8114 LTotXX= 8114 LenRXX= 18136 + LTotAB= 10022 MaxLAS= 55272 LenRXY= 0 + NonZer= 26250 LenScr= 720896 LnRSAI= 55272 + LnScr1= 720896 LExtra= 0 Total= 1515200 + 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= 33370228 + LASXX= 8114 LTotXX= 8114 LenRXX= 13639 + LTotAB= 5525 MaxLAS= 55272 LenRXY= 0 + NonZer= 21753 LenScr= 720896 LnRSAI= 55272 + LnScr1= 720896 LExtra= 0 Total= 1510703 + 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 = 0.1434358749D-01 E2= -0.4160330545D-01 + alpha-beta T2 = 0.7894413125D-01 E2= -0.2277165993D+00 + beta-beta T2 = 0.1434358749D-01 E2= -0.4160330545D-01 + ANorm= 0.1052440643D+01 + E2 = -0.3109232102D+00 EUMP2 = -0.10926489782890D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.10895397462D+03 E(PMP2)= -0.10926489783D+03 + Leave Link 804 at Wed Mar 27 13:45:16 2019, MaxMem= 33554432 cpu: 0.2 + (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=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)= 0.11404082D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.2285354D-02 conv= 1.00D-05. + RLE energy= -0.3049560251 + E3= 0.49435389D-02 EROMP3= -0.10925995429D+03 + E4(SDQ)= -0.86820760D-02 ROMP4(SDQ)= -0.10926863637D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.30483926 E(Corr)= -109.25881388 + NORM(A)= 0.10500366D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.7909364D-01 conv= 1.00D-05. + RLE energy= -0.3040088453 + DE(Corr)= -0.29965507 E(CORR)= -109.25362969 Delta= 5.18D-03 + NORM(A)= 0.10494906D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.1521805D-01 conv= 1.00D-05. + RLE energy= -0.3096564774 + DE(Corr)= -0.30180904 E(CORR)= -109.25578366 Delta=-2.15D-03 + NORM(A)= 0.10524266D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.3469754D-01 conv= 1.00D-05. + RLE energy= -0.3138080923 + DE(Corr)= -0.30823888 E(CORR)= -109.26221350 Delta=-6.43D-03 + NORM(A)= 0.10570238D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.4893997D-02 conv= 1.00D-05. + RLE energy= -0.3131629894 + DE(Corr)= -0.31446532 E(CORR)= -109.26843994 Delta=-6.23D-03 + NORM(A)= 0.10561345D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.2767192D-02 conv= 1.00D-05. + RLE energy= -0.3132729796 + DE(Corr)= -0.31285625 E(CORR)= -109.26683087 Delta= 1.61D-03 + NORM(A)= 0.10564208D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 6.1241630D-04 conv= 1.00D-05. + RLE energy= -0.3133241800 + DE(Corr)= -0.31332846 E(CORR)= -109.26730308 Delta=-4.72D-04 + NORM(A)= 0.10564456D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.3713185D-04 conv= 1.00D-05. + RLE energy= -0.3133243151 + DE(Corr)= -0.31332439 E(CORR)= -109.26729901 Delta= 4.06D-06 + NORM(A)= 0.10564459D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.2611953D-05 conv= 1.00D-05. + RLE energy= -0.3133245974 + DE(Corr)= -0.31332458 E(CORR)= -109.26729920 Delta=-1.89D-07 + NORM(A)= 0.10564460D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.3296305D-06 conv= 1.00D-05. + RLE energy= -0.3133245935 + DE(Corr)= -0.31332456 E(CORR)= -109.26729918 Delta= 2.39D-08 + NORM(A)= 0.10564460D+01 + CI/CC converged in 10 iterations to DelEn= 2.39D-08 Conv= 1.00D-07 ErrA1= 5.33D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 7 7 9 9 -0.104135D+00 + ABAB 6 6 8 8 -0.104135D+00 + Largest amplitude= 1.04D-01 + Time for triples= 12.16 seconds. + T4(CCSD)= -0.12646960D-01 + T5(CCSD)= 0.66983340D-03 + CCSD(T)= -0.10927927631D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:45:49 2019, MaxMem= 33554432 cpu: 17.3 + (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 (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 -- -15.68678 -15.68340 -1.47039 -0.77446 -0.62613 + Alpha occ. eigenvalues -- -0.60769 -0.60769 + Alpha virt. eigenvalues -- 0.17507 0.17507 0.59428 0.82050 0.87253 + Alpha virt. eigenvalues -- 0.87253 0.99211 1.05079 1.05079 1.14270 + Alpha virt. eigenvalues -- 1.64208 1.75775 1.75775 1.88092 1.88092 + Alpha virt. eigenvalues -- 2.29822 2.29822 2.87323 2.99522 2.99522 + Alpha virt. eigenvalues -- 3.28135 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O 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0.00000 + 12 6D-1 0.00000 1.10250 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 + 15 2 N 1S 0.00000 0.00000 0.03537 + 16 2S 0.00000 0.00000 -0.47896 + 17 3S 0.00000 0.00000 -3.21791 + 18 4PX 0.24184 0.00000 0.00000 + 19 4PY 0.00000 0.24184 0.00000 + 20 4PZ 0.00000 0.00000 -1.06966 + 21 5PX 0.46300 0.00000 0.00000 + 22 5PY 0.00000 0.46300 0.00000 + 23 5PZ 0.00000 0.00000 -1.63265 + 24 6D 0 0.00000 0.00000 -1.19994 + 25 6D+1 1.10250 0.00000 0.00000 + 26 6D-1 0.00000 1.10250 0.00000 + 27 6D+2 0.00000 0.00000 0.00000 + 28 6D-2 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.04257 + 2 2S -0.08869 0.22691 + 3 3S -0.11303 0.23405 0.32500 + 4 4PX 0.00000 0.00000 0.00000 0.18178 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.18178 + 6 4PZ -0.02377 0.04145 0.19885 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.10964 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.10964 + 9 5PZ -0.02072 0.04558 0.11154 0.00000 0.00000 + 10 6D 0 -0.00009 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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 Wed Mar 27 13:45:50 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\N2\LOOS\27-Mar-2019\0\\ + #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\0,1 + \N\N,1,1.0987918\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-108.9539746 + \MP2=-109.2648978\MP3=-109.2599543\PUHF=-108.9539746\PMP2-0=-109.26489 + 78\MP4SDQ=-109.2686364\CCSD=-109.2672992\CCSD(T)=-109.2792763\RMSD=6.1 + 05e-09\PG=D*H [C*(N1.N1)]\\@ + + + THE MOST BEAUTIFUL EXPERIENCE WE CAN HAVE IS THE MYSTERIOUS. + IT IS THE FUNDAMENTAL EMOTION WHICH STANDS AT AT THE CRADLE + OF TRUE ART AND TRUE SCIENCE. + + -- ALBERT EINSTEIN + Job cpu time: 0 days 0 hours 0 minutes 19.3 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:45:50 2019. diff --git a/G09/Molecules/vdz/small_core/N2.xyz b/G09/Molecules/vdz/small_core/N2.xyz new file mode 100644 index 0000000..f51758e --- /dev/null +++ b/G09/Molecules/vdz/small_core/N2.xyz @@ -0,0 +1,5 @@ +0,1 +N +N,1,NN + +NN=1.0987918 diff --git a/G09/Molecules/vdz/small_core/N2H4.inp b/G09/Molecules/vdz/small_core/N2H4.inp new file mode 100644 index 0000000..93e3475 --- /dev/null +++ b/G09/Molecules/vdz/small_core/N2H4.inp @@ -0,0 +1,19 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) 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/small_core/N2H4.out b/G09/Molecules/vdz/small_core/N2H4.out new file mode 100644 index 0000000..d357b26 --- /dev/null +++ b/G09/Molecules/vdz/small_core/N2H4.out @@ -0,0 +1,2216 @@ + 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/41747/Gau-2822.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2823. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:45:50 2019, MaxMem= 0 cpu: 0.1 + (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 13:45:50 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 + 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 13:45:51 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: 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 Wed Mar 27 13:45:51 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. + 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 Wed Mar 27 13:45:51 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 13:45:51 2019, MaxMem= 33554432 cpu: 0.1 + (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 Wed Mar 27 13:45:52 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=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 Wed Mar 27 13:45:52 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= 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 + Range of M.O.s used for correlation: 1 48 + NBasis= 48 NAE= 9 NBE= 9 NFC= 0 NFV= 0 + NROrb= 48 NOA= 9 NOB= 9 NVA= 39 NVB= 39 + Singles contribution to E2= -0.5127002546D-16 + Leave Link 801 at Wed Mar 27 13:45:53 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= 4 MOrb= 9 LenV= 33333642 + LASXX= 211698 LTotXX= 211698 LenRXX= 444594 + LTotAB= 232896 MaxLAS= 304128 LenRXY= 0 + NonZer= 656292 LenScr= 1441792 LnRSAI= 304128 + LnScr1= 786432 LExtra= 0 Total= 2976946 + 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= 33333642 + LASXX= 211698 LTotXX= 211698 LenRXX= 366178 + LTotAB= 154480 MaxLAS= 304128 LenRXY= 0 + NonZer= 577876 LenScr= 1441792 LnRSAI= 304128 + LnScr1= 786432 LExtra= 0 Total= 2898530 + 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 = 0.1267289383D-01 E2= -0.4291232060D-01 + alpha-beta T2 = 0.7932160899D-01 E2= -0.2696981020D+00 + beta-beta T2 = 0.1267289383D-01 E2= -0.4291232060D-01 + ANorm= 0.1051031587D+01 + E2 = -0.3555227432D+00 EUMP2 = -0.11154157498794D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.11118605224D+03 E(PMP2)= -0.11154157499D+03 + Leave Link 804 at Wed Mar 27 13:45:53 2019, MaxMem= 33554432 cpu: 0.7 + (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=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= 234 + NAB= 81 NAA= 36 NBB= 36. + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + MP4(R+Q)= 0.25760754D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.1524903D-02 conv= 1.00D-05. + RLE energy= -0.3500773997 + E3= -0.20230710D-01 EROMP3= -0.11156180570D+03 + E4(SDQ)= -0.37731858D-02 ROMP4(SDQ)= -0.11156557888D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.34999270 E(Corr)= -111.53604494 + NORM(A)= 0.10493588D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 4.3368144D-01 conv= 1.00D-05. + RLE energy= -0.3529800472 + DE(Corr)= -0.36980077 E(CORR)= -111.55585301 Delta=-1.98D-02 + NORM(A)= 0.10501409D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 3.8599555D-01 conv= 1.00D-05. + RLE energy= -0.3713566126 + DE(Corr)= -0.37090429 E(CORR)= -111.55695654 Delta=-1.10D-03 + NORM(A)= 0.10566394D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.3587398D-01 conv= 1.00D-05. + RLE energy= -0.3838590477 + DE(Corr)= -0.37687321 E(CORR)= -111.56292545 Delta=-5.97D-03 + NORM(A)= 0.10626037D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 5.4872492D-02 conv= 1.00D-05. + RLE energy= -0.3795123442 + DE(Corr)= -0.38139014 E(CORR)= -111.56744238 Delta=-4.52D-03 + NORM(A)= 0.10605415D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 9.2524089D-03 conv= 1.00D-05. + RLE energy= -0.3801083056 + DE(Corr)= -0.37989307 E(CORR)= -111.56594531 Delta= 1.50D-03 + NORM(A)= 0.10608393D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 8.1453367D-04 conv= 1.00D-05. + RLE energy= -0.3801053355 + DE(Corr)= -0.38010746 E(CORR)= -111.56615970 Delta=-2.14D-04 + NORM(A)= 0.10608411D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 3.1782274D-04 conv= 1.00D-05. + RLE energy= -0.3801061384 + DE(Corr)= -0.38010645 E(CORR)= -111.56615869 Delta= 1.01D-06 + NORM(A)= 0.10608424D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.2671083D-04 conv= 1.00D-05. + RLE energy= -0.3801058408 + DE(Corr)= -0.38010567 E(CORR)= -111.56615791 Delta= 7.80D-07 + NORM(A)= 0.10608429D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 4.3392030D-05 conv= 1.00D-05. + RLE energy= -0.3801060330 + DE(Corr)= -0.38010583 E(CORR)= -111.56615808 Delta=-1.64D-07 + NORM(A)= 0.10608432D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.2067848D-05 conv= 1.00D-05. + RLE energy= -0.3801060068 + DE(Corr)= -0.38010596 E(CORR)= -111.56615821 Delta=-1.29D-07 + NORM(A)= 0.10608433D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 3.4745937D-06 conv= 1.00D-05. + RLE energy= -0.3801060150 + DE(Corr)= -0.38010601 E(CORR)= -111.56615825 Delta=-4.63D-08 + NORM(A)= 0.10608433D+01 + CI/CC converged in 12 iterations to DelEn=-4.63D-08 Conv= 1.00D-07 ErrA1= 3.47D-06 Conv= 1.00D-05 + Largest amplitude= 4.44D-02 + Time for triples= 17.46 seconds. + T4(CCSD)= -0.90500397D-02 + T5(CCSD)= 0.17985515D-03 + CCSD(T)= -0.11157502844D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:46:58 2019, MaxMem= 33554432 cpu: 33.8 + (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) (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 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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 Wed Mar 27 13:46:59 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\H4N2\LOOS\27-Mar-2019\0 + \\#p ROCCSD(T,FreezeInnerNobleGasCore) 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,2,1.01495037,1,106.79854321,5,106.64730213,1\\Version=ES64L-G09Rev + D.01\State=1-A\HF=-111.1860522\MP2=-111.541575\MP3=-111.5618057\PUHF=- + 111.1860522\PMP2-0=-111.541575\MP4SDQ=-111.5655789\CCSD=-111.5661583\C + CSD(T)=-111.5750284\RMSD=1.465e-09\PG=C02 [X(H4N2)]\\@ + + + HE THAT RISETH LATE MUST TROT ALL DAY. + + -- BENJAMIN FRANKLIN + Job cpu time: 0 days 0 hours 0 minutes 36.8 seconds. + File lengths (MBytes): RWF= 98 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:46:59 2019. diff --git a/G09/Molecules/vdz/small_core/N2H4.xyz b/G09/Molecules/vdz/small_core/N2H4.xyz new file mode 100644 index 0000000..598292d --- /dev/null +++ b/G09/Molecules/vdz/small_core/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/small_core/NH.inp b/G09/Molecules/vdz/small_core/NH.inp new file mode 100644 index 0000000..4c236c7 --- /dev/null +++ b/G09/Molecules/vdz/small_core/NH.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint + +G2 + +0,3 +N +H,1,RNH + +RNH=1.0447328 diff --git a/G09/Molecules/vdz/small_core/NH.out b/G09/Molecules/vdz/small_core/NH.out new file mode 100644 index 0000000..a8e2b9b --- /dev/null +++ b/G09/Molecules/vdz/small_core/NH.out @@ -0,0 +1,933 @@ + 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/41747/Gau-2827.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2828. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:46:59 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 13:46:59 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 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 13:46:59 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: 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 Wed Mar 27 13:47:00 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= 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 Wed Mar 27 13:47:00 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 13:47:00 2019, MaxMem= 33554432 cpu: 0.1 + (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 Wed Mar 27 13:47:00 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=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 Wed Mar 27 13:47:01 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= 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 + Range of M.O.s used for correlation: 1 19 + NBasis= 19 NAE= 5 NBE= 3 NFC= 0 NFV= 0 + NROrb= 19 NOA= 5 NOB= 3 NVA= 14 NVB= 16 + Singles contribution to E2= -0.4284906647D-02 + Leave Link 801 at Wed Mar 27 13:47:01 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= 33383648 + LASXX= 3529 LTotXX= 3529 LenRXX= 3529 + LTotAB= 4680 MaxLAS= 19950 LenRXY= 19950 + NonZer= 22230 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 744375 + 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= 3 LenV= 33383648 + LASXX= 2436 LTotXX= 2436 LenRXX= 11970 + LTotAB= 1731 MaxLAS= 11970 LenRXY= 1731 + NonZer= 13338 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 734597 + 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 = 0.6307742623D-02 E2= -0.2259532034D-01 + alpha-beta T2 = 0.2382881767D-01 E2= -0.8286385395D-01 + beta-beta T2 = 0.8290522543D-03 E2= -0.2983650147D-02 + ANorm= 0.1016432882D+01 + E2 = -0.1127277311D+00 EUMP2 = -0.55072156962311D+02 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.54959429231D+02 E(PMP2)= -0.55072156962D+02 + Leave Link 804 at Wed Mar 27 13:47:01 2019, MaxMem= 33554432 cpu: 0.2 + (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=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= 15 NAA= 10 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + MP4(R+Q)= 0.18448040D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.1172009D-02 conv= 1.00D-05. + RLE energy= -0.1110703845 + E3= -0.16758486D-01 EROMP3= -0.55088915448D+02 + E4(SDQ)= -0.21559943D-02 ROMP4(SDQ)= -0.55091071442D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.11104307 E(Corr)= -55.070472296 + NORM(A)= 0.10158708D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.0992294D-01 conv= 1.00D-05. + RLE energy= -0.1130848308 + DE(Corr)= -0.12752763 E(CORR)= -55.086956864 Delta=-1.65D-02 + NORM(A)= 0.10164890D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.0000913D-01 conv= 1.00D-05. + RLE energy= -0.1202086035 + DE(Corr)= -0.12792327 E(CORR)= -55.087352506 Delta=-3.96D-04 + NORM(A)= 0.10189653D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 6.3287938D-02 conv= 1.00D-05. + RLE energy= -0.1434228328 + DE(Corr)= -0.12949544 E(CORR)= -55.088924666 Delta=-1.57D-03 + NORM(A)= 0.10295267D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 5.9004900D-02 conv= 1.00D-05. + RLE energy= -0.1318712489 + DE(Corr)= -0.13455641 E(CORR)= -55.093985643 Delta=-5.06D-03 + NORM(A)= 0.10238817D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 2.2519982D-03 conv= 1.00D-05. + RLE energy= -0.1321968366 + DE(Corr)= -0.13209137 E(CORR)= -55.091520604 Delta= 2.47D-03 + NORM(A)= 0.10240621D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 5.2450544D-04 conv= 1.00D-05. + RLE energy= -0.1321712316 + DE(Corr)= -0.13217514 E(CORR)= -55.091604367 Delta=-8.38D-05 + NORM(A)= 0.10240460D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.8674522D-04 conv= 1.00D-05. + RLE energy= -0.1321679608 + DE(Corr)= -0.13216751 E(CORR)= -55.091596737 Delta= 7.63D-06 + NORM(A)= 0.10240440D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 6.6931540D-05 conv= 1.00D-05. + RLE energy= -0.1321667801 + DE(Corr)= -0.13216701 E(CORR)= -55.091596241 Delta= 4.96D-07 + NORM(A)= 0.10240433D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.3654115D-05 conv= 1.00D-05. + RLE energy= -0.1321667105 + DE(Corr)= -0.13216666 E(CORR)= -55.091595887 Delta= 3.54D-07 + NORM(A)= 0.10240434D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 4.9547036D-06 conv= 1.00D-05. + RLE energy= -0.1321666961 + DE(Corr)= -0.13216672 E(CORR)= -55.091595951 Delta=-6.47D-08 + NORM(A)= 0.10240434D+01 + CI/CC converged in 11 iterations to DelEn=-6.47D-08 Conv= 1.00D-07 ErrA1= 4.95D-06 Conv= 1.00D-05 + Largest amplitude= 4.97D-02 + Time for triples= 0.73 seconds. + T4(CCSD)= -0.16012527D-02 + T5(CCSD)= -0.10748697D-04 + CCSD(T)= -0.55093207953D+02 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:47:08 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 (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 Wed Mar 27 13:47:08 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\H1N1(3)\LOOS\27-Mar-201 + 9\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2 + \\0,3\N\H,1,1.0447328\\Version=ES64L-G09RevD.01\State=3-SG\HF=-54.9594 + 292\MP2=-55.072157\MP3=-55.0889154\PUHF=-54.9594292\PMP2-0=-55.072157\ + MP4SDQ=-55.0910714\CCSD=-55.091596\CCSD(T)=-55.093208\RMSD=6.668e-09\P + G=C*V [C*(H1N1)]\\@ + + + SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. + + -- RABELAIS + Job cpu time: 0 days 0 hours 0 minutes 4.1 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:47:08 2019. diff --git a/G09/Molecules/vdz/small_core/NH.xyz b/G09/Molecules/vdz/small_core/NH.xyz new file mode 100644 index 0000000..d2f8a7c --- /dev/null +++ b/G09/Molecules/vdz/small_core/NH.xyz @@ -0,0 +1,5 @@ +0,3 +N +H,1,RNH + +RNH=1.0447328 diff --git a/G09/Molecules/vdz/small_core/NH2.inp b/G09/Molecules/vdz/small_core/NH2.inp new file mode 100644 index 0000000..4f258b2 --- /dev/null +++ b/G09/Molecules/vdz/small_core/NH2.inp @@ -0,0 +1,11 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) 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/small_core/NH2.out b/G09/Molecules/vdz/small_core/NH2.out new file mode 100644 index 0000000..a0d95e6 --- /dev/null +++ b/G09/Molecules/vdz/small_core/NH2.out @@ -0,0 +1,1113 @@ + 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/41747/Gau-2829.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2830. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:47:08 2019, MaxMem= 0 cpu: 0.1 + (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 13:47:09 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 + 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 13:47:09 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 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 Wed Mar 27 13:47:09 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= 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 Wed Mar 27 13:47:09 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 13:47:09 2019, MaxMem= 33554432 cpu: 0.1 + (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 Wed Mar 27 13:47:10 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=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 Wed Mar 27 13:47:10 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 = 0.5000 = 0.7500 S= 0.5000 + Range of M.O.s used for correlation: 1 24 + NBasis= 24 NAE= 5 NBE= 4 NFC= 0 NFV= 0 + NROrb= 24 NOA= 5 NOB= 4 NVA= 19 NVB= 20 + Singles contribution to E2= -0.2768159122D-02 + Leave Link 801 at Wed Mar 27 13:47:10 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= 5 LenV= 33377989 + LASXX= 7435 LTotXX= 7435 LenRXX= 16533 + LTotAB= 9098 MaxLAS= 30240 LenRXY= 0 + NonZer= 23968 LenScr= 720896 LnRSAI= 30240 + LnScr1= 720896 LExtra= 0 Total= 1488565 + 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= 4 LenV= 33377989 + LASXX= 6342 LTotXX= 6342 LenRXX= 11194 + LTotAB= 4852 MaxLAS= 24192 LenRXY= 0 + NonZer= 17536 LenScr= 720896 LnRSAI= 24192 + LnScr1= 720896 LExtra= 0 Total= 1477178 + 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 = 0.6506436892D-02 E2= -0.2254838355D-01 + alpha-beta T2 = 0.3363202894D-01 E2= -0.1149813470D+00 + beta-beta T2 = 0.2965026744D-02 E2= -0.1016812629D-01 + ANorm= 0.1021926320D+01 + E2 = -0.1504660159D+00 EUMP2 = -0.55713069676363D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.55562603660D+02 E(PMP2)= -0.55713069676D+02 + Leave Link 804 at Wed Mar 27 13:47:11 2019, MaxMem= 33554432 cpu: 0.2 + (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=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= 56 + NAB= 20 NAA= 10 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + MP4(R+Q)= 0.18631037D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.6069214D-02 conv= 1.00D-05. + RLE energy= -0.1483043996 + E3= -0.16436092D-01 EROMP3= -0.55729505768D+02 + E4(SDQ)= -0.20228266D-02 ROMP4(SDQ)= -0.55731528595D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.14827160 E(Corr)= -55.710875258 + NORM(A)= 0.10212214D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.3740652D-01 conv= 1.00D-05. + RLE energy= -0.1502142981 + DE(Corr)= -0.16443769 E(CORR)= -55.727041354 Delta=-1.62D-02 + NORM(A)= 0.10217979D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.2620219D-01 conv= 1.00D-05. + RLE energy= -0.1602788914 + DE(Corr)= -0.16485002 E(CORR)= -55.727453677 Delta=-4.12D-04 + NORM(A)= 0.10253793D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 6.2885983D-02 conv= 1.00D-05. + RLE energy= -0.1720230077 + DE(Corr)= -0.16724143 E(CORR)= -55.729845093 Delta=-2.39D-03 + NORM(A)= 0.10307087D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.6391170D-02 conv= 1.00D-05. + RLE energy= -0.1683790744 + DE(Corr)= -0.17016372 E(CORR)= -55.732767377 Delta=-2.92D-03 + NORM(A)= 0.10290394D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 8.2448221D-03 conv= 1.00D-05. + RLE energy= -0.1696156207 + DE(Corr)= -0.16930191 E(CORR)= -55.731905569 Delta= 8.62D-04 + NORM(A)= 0.10296425D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 5.0039967D-04 conv= 1.00D-05. + RLE energy= -0.1696039817 + DE(Corr)= -0.16960837 E(CORR)= -55.732212035 Delta=-3.06D-04 + NORM(A)= 0.10296345D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.7095441D-04 conv= 1.00D-05. + RLE energy= -0.1696040982 + DE(Corr)= -0.16960351 E(CORR)= -55.732207167 Delta= 4.87D-06 + NORM(A)= 0.10296346D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 7.7000305D-05 conv= 1.00D-05. + RLE energy= -0.1696041853 + DE(Corr)= -0.16960415 E(CORR)= -55.732207810 Delta=-6.43D-07 + NORM(A)= 0.10296346D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.1907711D-05 conv= 1.00D-05. + RLE energy= -0.1696042381 + DE(Corr)= -0.16960410 E(CORR)= -55.732207758 Delta= 5.11D-08 + NORM(A)= 0.10296347D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.1027095D-05 conv= 1.00D-05. + RLE energy= -0.1696041120 + DE(Corr)= -0.16960422 E(CORR)= -55.732207881 Delta=-1.23D-07 + NORM(A)= 0.10296346D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 2.4128322D-06 conv= 1.00D-05. + RLE energy= -0.1696041499 + DE(Corr)= -0.16960415 E(CORR)= -55.732207806 Delta= 7.50D-08 + NORM(A)= 0.10296347D+01 + CI/CC converged in 12 iterations to DelEn= 7.50D-08 Conv= 1.00D-07 ErrA1= 2.41D-06 Conv= 1.00D-05 + Largest amplitude= 4.24D-02 + Time for triples= 4.54 seconds. + T4(CCSD)= -0.27478190D-02 + T5(CCSD)= 0.29702291D-04 + CCSD(T)= -0.55734925923D+02 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:47:24 2019, MaxMem= 33554432 cpu: 7.2 + (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) (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 -0.49540 + Alpha virt. eigenvalues -- 0.18207 0.25644 0.71206 0.81503 0.92012 + Alpha virt. eigenvalues -- 0.96654 1.06116 1.28576 1.38479 1.43923 + Alpha virt. eigenvalues -- 1.52790 1.85386 2.20157 2.24211 2.44708 + Alpha virt. eigenvalues -- 2.46951 2.74416 2.99435 3.30036 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O + Eigenvalues -- -15.59058 -1.14571 -0.63154 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2S 0.00000 -0.10159 -0.06404 0.30421 0.00000 + 22 3PX 0.62518 0.00000 0.00000 0.00000 0.58463 + 23 3PY 0.00000 0.49398 -0.44882 0.59694 0.00000 + 24 3PZ 0.00000 -0.63739 -0.37108 0.45703 0.00000 + 21 22 23 24 + (A2)--V (A1)--V (A1)--V (B2)--V + Eigenvalues -- 2.46951 2.74416 2.99435 3.30036 + 1 1 N 1S 0.00000 -0.01951 -0.07953 0.00000 + 2 2S 0.00000 -0.13681 0.28316 0.00000 + 3 3S 0.00000 0.62226 2.18499 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 -0.78677 + 6 4PZ 0.00000 -0.08028 -0.69917 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 -1.19203 + 9 5PZ 0.00000 -0.59956 -0.90744 0.00000 + 10 6D 0 0.00000 1.10014 0.16376 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 1.49968 + 13 6D+2 0.00000 0.28263 -1.07468 0.00000 + 14 6D-2 1.06405 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 -0.30498 -1.26504 1.25527 + 16 2S 0.00000 -0.10521 -0.37866 0.41588 + 17 3PX -0.52673 0.00000 0.00000 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0.00000 -0.00530 + 16 17 18 19 20 + 16 2S 0.01896 + 17 3PX 0.00000 0.00049 + 18 3PY -0.00372 0.00000 0.00168 + 19 3PZ 0.00271 0.00000 -0.00077 0.00099 + 20 3 H 1S -0.02213 0.00000 -0.00636 -0.00530 0.18867 + 21 2S -0.00971 0.00000 -0.00034 -0.00301 0.05575 + 22 3PX 0.00000 0.00049 0.00000 0.00000 0.00000 + 23 3PY 0.00034 0.00000 -0.00128 0.00009 0.01555 + 24 3PZ -0.00301 0.00000 -0.00009 -0.00015 0.01023 + 21 22 23 24 + 21 2S 0.01896 + 22 3PX 0.00000 0.00049 + 23 3PY 0.00372 0.00000 0.00168 + 24 3PZ 0.00271 0.00000 0.00077 0.00099 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.03994 + 2 2S -0.08171 0.20886 + 3 3S -0.10394 0.21701 0.27361 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.20652 + 6 4PZ -0.02541 0.05176 0.16464 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 0.09917 + 9 5PZ -0.02985 0.06703 0.14506 0.00000 0.00000 + 10 6D 0 0.00155 -0.00289 -0.00803 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 -0.01600 + 13 6D+2 -0.00052 -0.00015 0.00153 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.02812 0.05791 0.00381 0.00000 0.14783 + 16 2S 0.00166 -0.00252 -0.01745 0.00000 0.05440 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00548 -0.00995 -0.00344 0.00000 -0.00642 + 19 3PZ -0.00499 0.00936 0.00986 0.00000 0.01084 + 20 3 H 1S -0.02812 0.05791 0.00381 0.00000 -0.14783 + 21 2S 0.00166 -0.00252 -0.01745 0.00000 -0.05440 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY -0.00548 0.00995 0.00344 0.00000 -0.00642 + 24 3PZ -0.00499 0.00936 0.00986 0.00000 -0.01084 + 6 7 8 9 10 + 6 4PZ 0.26975 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.04762 + 9 5PZ 0.19138 0.00000 0.00000 0.14039 + 10 6D 0 -0.01235 0.00000 0.00000 -0.00884 0.00057 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 -0.00768 0.00000 0.00000 + 13 6D+2 0.00385 0.00000 0.00000 0.00260 -0.00017 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S -0.11658 0.00000 0.07099 -0.07048 0.00513 + 16 2S -0.03498 0.00000 0.02612 -0.02418 0.00159 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.01359 0.00000 -0.00308 0.00773 -0.00059 + 19 3PZ 0.00259 0.00000 0.00521 0.00319 -0.00014 + 20 3 H 1S -0.11658 0.00000 -0.07099 -0.07048 0.00513 + 21 2S -0.03498 0.00000 -0.02612 -0.02418 0.00159 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY -0.01359 0.00000 -0.00308 -0.00773 0.00059 + 24 3PZ 0.00259 0.00000 -0.00521 0.00319 -0.00014 + 11 12 13 14 15 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00124 + 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 -0.01145 -0.00202 0.00000 0.18867 + 16 2S 0.00000 -0.00421 -0.00052 0.00000 0.05575 + 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 3PY 0.00000 0.00050 0.00025 0.00000 -0.01555 + 19 3PZ 0.00000 -0.00084 0.00000 0.00000 0.01023 + 20 3 H 1S 0.00000 0.01145 -0.00202 0.00000 -0.02298 + 21 2S 0.00000 0.00421 -0.00052 0.00000 -0.02213 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00000 0.00050 -0.00025 0.00000 0.00636 + 24 3PZ 0.00000 0.00084 0.00000 0.00000 -0.00530 + 16 17 18 19 20 + 16 2S 0.01896 + 17 3PX 0.00000 0.00000 + 18 3PY -0.00372 0.00000 0.00168 + 19 3PZ 0.00271 0.00000 -0.00077 0.00099 + 20 3 H 1S -0.02213 0.00000 -0.00636 -0.00530 0.18867 + 21 2S -0.00971 0.00000 -0.00034 -0.00301 0.05575 + 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 3PY 0.00034 0.00000 -0.00128 0.00009 0.01555 + 24 3PZ -0.00301 0.00000 -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 Wed Mar 27 13:47:25 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\H2N1(2)\LOOS\27-Mar-201 + 9\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2 + \\0,2\N\H,1,1.03128471\H,1,1.03128471,2,101.91770685\\Version=ES64L-G0 + 9RevD.01\State=2-B1\HF=-55.5626037\MP2=-55.7130697\MP3=-55.7295058\PUH + F=-55.5626037\PMP2-0=-55.7130697\MP4SDQ=-55.7315286\CCSD=-55.7322078\C + CSD(T)=-55.7349259\RMSD=6.406e-09\PG=C02V [C2(N1),SGV(H2)]\\@ + + + Just remember, when you're over the hill, you begin to pick up speed. + -- Charles Schulz + Job cpu time: 0 days 0 hours 0 minutes 9.3 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:47:25 2019. diff --git a/G09/Molecules/vdz/small_core/NH2.xyz b/G09/Molecules/vdz/small_core/NH2.xyz new file mode 100644 index 0000000..58da34c --- /dev/null +++ b/G09/Molecules/vdz/small_core/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/small_core/NH3.inp b/G09/Molecules/vdz/small_core/NH3.inp new file mode 100644 index 0000000..0f09665 --- /dev/null +++ b/G09/Molecules/vdz/small_core/NH3.inp @@ -0,0 +1,13 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) 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/small_core/NH3.out b/G09/Molecules/vdz/small_core/NH3.out new file mode 100644 index 0000000..13792b4 --- /dev/null +++ b/G09/Molecules/vdz/small_core/NH3.out @@ -0,0 +1,1275 @@ + 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/41747/Gau-2831.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2832. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:47:25 2019, MaxMem= 0 cpu: 0.1 + (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 13:47:25 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 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 13:47:25 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 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 Wed Mar 27 13:47:26 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= 3.56D-02 NBF= 19 10 + NBsUse= 29 1.00D-06 EigRej= -1.00D+00 NBFU= 19 10 + Leave Link 302 at Wed Mar 27 13:47:26 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 13:47:26 2019, MaxMem= 33554432 cpu: 0.1 + (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 Wed Mar 27 13:47:26 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=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 Wed Mar 27 13:47:27 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 + Range of M.O.s used for correlation: 1 29 + NBasis= 29 NAE= 5 NBE= 5 NFC= 0 NFV= 0 + NROrb= 29 NOA= 5 NOB= 5 NVA= 24 NVB= 24 + Singles contribution to E2= -0.1008306984D-16 + Leave Link 801 at Wed Mar 27 13:47:27 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= 33371539 + LASXX= 26011 LTotXX= 26011 LenRXX= 56061 + LTotAB= 30050 MaxLAS= 53650 LenRXY= 0 + NonZer= 82072 LenScr= 720896 LnRSAI= 53650 + LnScr1= 720896 LExtra= 0 Total= 1551503 + 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= 33371539 + LASXX= 26011 LTotXX= 26011 LenRXX= 46636 + LTotAB= 20625 MaxLAS= 53650 LenRXY= 0 + NonZer= 72647 LenScr= 720896 LnRSAI= 53650 + LnScr1= 720896 LExtra= 0 Total= 1542078 + 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 = 0.6376344493D-02 E2= -0.2168775319D-01 + alpha-beta T2 = 0.4272057646D-01 E2= -0.1460681364D+00 + beta-beta T2 = 0.6376344493D-02 E2= -0.2168775319D-01 + ANorm= 0.1027362285D+01 + E2 = -0.1894436428D+00 EUMP2 = -0.56384951411239D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.56195507768D+02 E(PMP2)= -0.56384951411D+02 + Leave Link 804 at Wed Mar 27 13:47:27 2019, MaxMem= 33554432 cpu: 0.3 + (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=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= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.16007430D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.1254864D-02 conv= 1.00D-05. + RLE energy= -0.1869541364 + E3= -0.13484773D-01 EROMP3= -0.56398436184D+02 + E4(SDQ)= -0.21722860D-02 ROMP4(SDQ)= -0.56400608470D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.18692099 E(Corr)= -56.382428754 + NORM(A)= 0.10265981D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.7263291D-01 conv= 1.00D-05. + RLE energy= -0.1885847474 + DE(Corr)= -0.20014776 E(CORR)= -56.395655530 Delta=-1.32D-02 + NORM(A)= 0.10270551D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.5719728D-01 conv= 1.00D-05. + RLE energy= -0.2063325971 + DE(Corr)= -0.20061646 E(CORR)= -56.396124226 Delta=-4.69D-04 + NORM(A)= 0.10336797D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.0776693D-02 conv= 1.00D-05. + RLE energy= -0.2060205716 + DE(Corr)= -0.20555343 E(CORR)= -56.401061195 Delta=-4.94D-03 + NORM(A)= 0.10337441D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 5.2559404D-03 conv= 1.00D-05. + RLE energy= -0.2050894540 + DE(Corr)= -0.20562751 E(CORR)= -56.401135280 Delta=-7.41D-05 + NORM(A)= 0.10333470D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.7862425D-03 conv= 1.00D-05. + RLE energy= -0.2054819761 + DE(Corr)= -0.20536751 E(CORR)= -56.400875274 Delta= 2.60D-04 + NORM(A)= 0.10335294D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.0800978D-04 conv= 1.00D-05. + RLE energy= -0.2054815979 + DE(Corr)= -0.20548238 E(CORR)= -56.400990148 Delta=-1.15D-04 + NORM(A)= 0.10335299D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 7.3395624D-05 conv= 1.00D-05. + RLE energy= -0.2054817523 + DE(Corr)= -0.20548128 E(CORR)= -56.400989049 Delta= 1.10D-06 + NORM(A)= 0.10335309D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.2918544D-05 conv= 1.00D-05. + RLE energy= -0.2054816892 + DE(Corr)= -0.20548176 E(CORR)= -56.400989533 Delta=-4.84D-07 + NORM(A)= 0.10335310D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 5.8006523D-06 conv= 1.00D-05. + RLE energy= -0.2054816896 + DE(Corr)= -0.20548168 E(CORR)= -56.400989449 Delta= 8.35D-08 + NORM(A)= 0.10335310D+01 + CI/CC converged in 10 iterations to DelEn= 8.35D-08 Conv= 1.00D-07 ErrA1= 5.80D-06 Conv= 1.00D-05 + Largest amplitude= 4.72D-02 + Time for triples= 7.80 seconds. + T4(CCSD)= -0.39685003D-02 + T5(CCSD)= 0.82510548D-04 + CCSD(T)= -0.56404875439D+02 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:47:49 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 (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 -0.00035 0.19648 0.00000 0.37214 -0.09779 + 16 2S 0.00049 0.01954 0.00000 0.13781 -0.03490 + 17 3PX 0.00000 0.00000 0.01975 0.00000 0.00000 + 18 3PY 0.00074 -0.03527 0.00000 -0.02582 0.01345 + 19 3PZ -0.00033 0.00809 0.00000 0.01596 0.01783 + 20 3 H 1S -0.00035 0.19648 0.32229 -0.18607 -0.09779 + 21 2S 0.00049 0.01954 0.11935 -0.06891 -0.03490 + 22 3PX 0.00064 -0.03055 -0.01443 0.01974 0.01165 + 23 3PY -0.00037 0.01764 0.01974 0.00836 -0.00672 + 24 3PZ -0.00033 0.00809 0.01382 -0.00798 0.01783 + 25 4 H 1S -0.00035 0.19648 -0.32229 -0.18607 -0.09779 + 26 2S 0.00049 0.01954 -0.11935 -0.06891 -0.03490 + 27 3PX -0.00064 0.03055 -0.01443 -0.01974 -0.01165 + 28 3PY -0.00037 0.01764 -0.01974 0.00836 -0.00672 + 29 3PZ -0.00033 0.00809 -0.01382 -0.00798 0.01783 + 6 7 8 9 10 + (A1)--V (E)--V (E)--V (E)--V (E)--V + Eigenvalues -- 0.18585 0.26985 0.26985 0.72664 0.72664 + 1 1 N 1S -0.10471 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.07574 0.00000 0.00000 0.00000 0.00000 + 3 3S 1.46248 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 -0.29398 0.00000 -0.10541 0.00000 + 5 4PY 0.00000 0.00000 -0.29398 0.00000 -0.10541 + 6 4PZ -0.14385 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 -0.89524 0.00000 -0.66040 0.00000 + 8 5PY 0.00000 0.00000 -0.89524 0.00000 -0.66040 + 9 5PZ -0.34034 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 -0.00558 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.03003 0.00000 -0.08605 0.00000 + 12 6D-1 0.00000 0.00000 0.03003 0.00000 -0.08605 + 13 6D+2 0.00000 0.00000 0.01679 0.00000 -0.11956 + 14 6D-2 0.00000 0.01679 0.00000 -0.11956 0.00000 + 15 2 H 1S -0.04430 0.00000 0.02725 0.00000 1.01255 + 16 2S -0.73561 0.00000 1.78803 0.00000 -0.56322 + 17 3PX 0.00000 0.00573 0.00000 -0.10792 0.00000 + 18 3PY 0.02084 0.00000 -0.03549 0.00000 0.09625 + 19 3PZ -0.00804 0.00000 0.01432 0.00000 -0.07046 + 20 3 H 1S -0.04430 0.02360 -0.01362 0.87689 -0.50627 + 21 2S -0.73561 1.54848 -0.89401 -0.48777 0.28161 + 22 3PX 0.01804 -0.02518 0.01785 0.04521 -0.08841 + 23 3PY -0.01042 0.01785 -0.00458 -0.08841 -0.05688 + 24 3PZ -0.00804 0.01240 -0.00716 -0.06102 0.03523 + 25 4 H 1S -0.04430 -0.02360 -0.01362 -0.87689 -0.50627 + 26 2S -0.73561 -1.54848 -0.89401 0.48777 0.28161 + 27 3PX -0.01804 -0.02518 -0.01785 0.04521 0.08841 + 28 3PY -0.01042 -0.01785 -0.00458 0.08841 -0.05688 + 29 3PZ -0.00804 -0.01240 -0.00716 0.06102 0.03523 + 11 12 13 14 15 + (A1)--V (A1)--V (E)--V (E)--V (E)--V + Eigenvalues -- 0.88495 0.99886 1.07302 1.07302 1.31166 + 1 1 N 1S 0.06124 0.06030 0.00000 0.00000 0.00000 + 2 2S -0.41522 -0.27936 0.00000 0.00000 0.00000 + 3 3S 0.70837 -0.38485 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 -0.83748 0.00000 + 5 4PY 0.00000 0.00000 -0.83748 0.00000 0.04380 + 6 4PZ 0.40683 -0.84899 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 1.79104 0.00000 + 8 5PY 0.00000 0.00000 1.79104 0.00000 0.31231 + 9 5PZ -0.34091 1.19692 0.00000 0.00000 0.00000 + 10 6D 0 -0.12778 -0.04122 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 -0.09461 0.00000 + 12 6D-1 0.00000 0.00000 -0.09461 0.00000 0.21165 + 13 6D+2 0.00000 0.00000 -0.11090 0.00000 -0.13801 + 14 6D-2 0.00000 0.00000 0.00000 -0.11090 0.00000 + 15 2 H 1S 0.52744 0.42426 -0.15240 0.00000 -0.16887 + 16 2S -0.45580 -0.00966 -1.22703 0.00000 -0.02473 + 17 3PX 0.00000 0.00000 0.00000 -0.04195 0.00000 + 18 3PY 0.26448 -0.01674 0.32951 0.00000 0.18337 + 19 3PZ 0.00866 0.02889 -0.15300 0.00000 0.44725 + 20 3 H 1S 0.52744 0.42426 0.07620 -0.13198 0.08443 + 21 2S -0.45580 -0.00966 0.61352 -1.06264 0.01237 + 22 3PX 0.22904 -0.01450 -0.16085 0.23665 -0.28584 + 23 3PY -0.13224 0.00837 0.05091 -0.16085 -0.31172 + 24 3PZ 0.00866 0.02889 0.07650 -0.13250 -0.22363 + 25 4 H 1S 0.52744 0.42426 0.07620 0.13198 0.08443 + 26 2S -0.45580 -0.00966 0.61352 1.06264 0.01237 + 27 3PX -0.22904 0.01450 0.16085 0.23665 0.28584 + 28 3PY -0.13224 0.00837 0.05091 0.16085 -0.31172 + 29 3PZ 0.00866 0.02889 0.07650 0.13250 -0.22363 + 16 17 18 19 20 + (E)--V (A1)--V (A2)--V (A1)--V (E)--V + Eigenvalues -- 1.31166 1.38261 1.76849 1.92204 1.95639 + 1 1 N 1S 0.00000 -0.00890 0.00000 -0.05139 0.00000 + 2 2S 0.00000 -1.32830 0.00000 -1.34901 0.00000 + 3 3S 0.00000 2.75855 0.00000 2.67723 0.00000 + 4 4PX -0.04380 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.01879 + 6 4PZ 0.00000 -0.02299 0.00000 -0.00005 0.00000 + 7 5PX -0.31231 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.96501 + 9 5PZ 0.00000 -0.15374 0.00000 -1.08927 0.00000 + 10 6D 0 0.00000 0.16592 0.00000 -0.28852 0.00000 + 11 6D+1 -0.21165 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.14027 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.03694 + 14 6D-2 0.13801 0.00000 0.00000 0.00000 0.00000 + 15 2 H 1S 0.00000 -0.32158 0.00000 -0.72610 -0.41218 + 16 2S 0.00000 -0.41434 0.00000 -0.23666 -0.17992 + 17 3PX 0.47674 0.00000 0.62503 0.00000 0.00000 + 18 3PY 0.00000 0.05714 0.00000 0.09378 -0.32262 + 19 3PZ 0.00000 -0.33727 0.00000 0.42071 -0.63665 + 20 3 H 1S 0.14625 -0.32158 0.00000 -0.72610 0.20609 + 21 2S 0.02142 -0.41434 0.00000 -0.23666 0.08996 + 22 3PX -0.01834 0.04949 -0.31251 0.08122 -0.14038 + 23 3PY 0.28584 -0.02857 -0.54129 -0.04689 -0.56576 + 24 3PZ -0.38733 -0.33727 0.00000 0.42071 0.31832 + 25 4 H 1S -0.14625 -0.32158 0.00000 -0.72610 0.20609 + 26 2S -0.02142 -0.41434 0.00000 -0.23666 0.08996 + 27 3PX -0.01834 -0.04949 -0.31251 -0.08122 0.14038 + 28 3PY -0.28584 -0.02857 0.54129 -0.04689 -0.56576 + 29 3PZ 0.38733 -0.33727 0.00000 0.42071 0.31832 + 21 22 23 24 25 + (E)--V (E)--V (E)--V (A1)--V (E)--V + Eigenvalues -- 1.95639 2.29604 2.29604 2.57486 2.81974 + 1 1 N 1S 0.00000 0.00000 0.00000 -0.05097 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.36915 0.00000 + 3 3S 0.00000 0.00000 0.00000 1.35063 0.00000 + 4 4PX 0.01879 0.73171 0.00000 0.00000 -0.01877 + 5 4PY 0.00000 0.00000 0.73171 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 -0.42419 0.00000 + 7 5PX 0.96501 -0.07542 0.00000 0.00000 0.47848 + 8 5PY 0.00000 0.00000 -0.07542 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 -0.77468 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.71007 0.00000 + 11 6D+1 0.14027 0.26123 0.00000 0.00000 -0.83255 + 12 6D-1 0.00000 0.00000 0.26123 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.29837 0.00000 0.00000 + 14 6D-2 -0.03694 0.29837 0.00000 0.00000 0.84685 + 15 2 H 1S 0.00000 0.00000 -0.00047 -0.51147 0.00000 + 16 2S 0.00000 0.00000 -0.34225 -0.18855 0.00000 + 17 3PX -0.64680 -0.05269 0.00000 0.00000 -0.66740 + 18 3PY 0.00000 0.00000 0.76737 0.66113 0.00000 + 19 3PZ 0.00000 0.00000 -0.38089 0.27958 0.00000 + 20 3 H 1S -0.35696 -0.00040 0.00023 -0.51147 -0.12282 + 21 2S -0.15582 -0.29640 0.17113 -0.18855 -0.10075 + 22 3PX -0.40366 0.56236 -0.35509 0.57256 -0.08478 + 23 3PY -0.14038 -0.35509 0.15233 -0.33056 -0.33637 + 24 3PZ -0.55135 -0.32986 0.19044 0.27958 0.28816 + 25 4 H 1S 0.35696 0.00040 0.00023 -0.51147 0.12282 + 26 2S 0.15582 0.29640 0.17113 -0.18855 0.10075 + 27 3PX -0.40366 0.56236 0.35509 -0.57256 -0.08478 + 28 3PY 0.14038 0.35509 0.15233 -0.33056 0.33637 + 29 3PZ 0.55135 0.32986 0.19044 0.27958 -0.28816 + 26 27 28 29 + (E)--V (A1)--V (E)--V (E)--V + Eigenvalues -- 2.81974 2.93991 3.31442 3.31442 + 1 1 N 1S 0.00000 -0.07739 0.00000 0.00000 + 2 2S 0.00000 0.62203 0.00000 0.00000 + 3 3S 0.00000 2.15185 0.00000 0.00000 + 4 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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 Wed Mar 27 13:47:49 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\H3N1\LOOS\27-Mar-2019\0 + \\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\0 + ,1\N\X,1,1.\H,1,1.01719433,2,113.26166981\H,1,1.01719433,2,113.2616698 + 1,3,120.,0\H,1,1.01719433,2,113.26166981,3,240.,0\\Version=ES64L-G09Re + vD.01\State=1-A1\HF=-56.1955078\MP2=-56.3849514\MP3=-56.3984362\PUHF=- + 56.1955078\PMP2-0=-56.3849514\MP4SDQ=-56.4006085\CCSD=-56.4009894\CCSD + (T)=-56.4048754\RMSD=2.177e-09\PG=C03V [C3(N1),3SGV(H1)]\\@ + + + THE POLHOLDE ROLLS WITHOUT SLIPPING ON THE HERPOLHOLDE LYING IN + THE INVARIABLE PLANE. + H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 + Job cpu time: 0 days 0 hours 0 minutes 12.7 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:47:49 2019. diff --git a/G09/Molecules/vdz/small_core/NH3.xyz b/G09/Molecules/vdz/small_core/NH3.xyz new file mode 100644 index 0000000..783f042 --- /dev/null +++ b/G09/Molecules/vdz/small_core/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/small_core/NO.inp b/G09/Molecules/vdz/small_core/NO.inp new file mode 100644 index 0000000..2f5bc6c --- /dev/null +++ b/G09/Molecules/vdz/small_core/NO.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint + +G2 + +0,2 +N +O,1,r + +r=1.15122729 diff --git a/G09/Molecules/vdz/small_core/NO.out b/G09/Molecules/vdz/small_core/NO.out new file mode 100644 index 0000000..bbd06d4 --- /dev/null +++ b/G09/Molecules/vdz/small_core/NO.out @@ -0,0 +1,1311 @@ + 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/41747/Gau-2834.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2835. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:47:50 2019, MaxMem= 0 cpu: 0.1 + (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 13:47:50 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 + 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 13:47:50 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: 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 Wed Mar 27 13:47:50 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= 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 Wed Mar 27 13:47:51 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 13:47:51 2019, MaxMem= 33554432 cpu: 0.1 + (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 Wed Mar 27 13:47:51 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=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 Wed Mar 27 13:47:52 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 + Range of M.O.s used for correlation: 1 28 + NBasis= 28 NAE= 8 NBE= 7 NFC= 0 NFV= 0 + NROrb= 28 NOA= 8 NOB= 7 NVA= 20 NVB= 21 + Singles contribution to E2= -0.4180419545D-02 + Leave Link 801 at Wed Mar 27 13:47:52 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= 8 LenV= 33371045 + LASXX= 17623 LTotXX= 17623 LenRXX= 17623 + LTotAB= 22142 MaxLAS= 104160 LenRXY= 104160 + NonZer= 113568 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 842679 + MaxDsk= -1 SrtSym= F 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= 2 MOrb= 7 LenV= 33371045 + LASXX= 16151 LTotXX= 16151 LenRXX= 91140 + LTotAB= 10113 MaxLAS= 91140 LenRXY= 10113 + NonZer= 99372 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 822149 + 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 = 0.1167811661D-01 E2= -0.4355029257D-01 + alpha-beta T2 = 0.7242771461D-01 E2= -0.2387264034D+00 + beta-beta T2 = 0.1618017308D-01 E2= -0.4729901269D-01 + ANorm= 0.1049888447D+01 + E2 = -0.3337561282D+00 EUMP2 = -0.12958733294203D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.12925357681D+03 E(PMP2)= -0.12958733294D+03 + Leave Link 804 at Wed Mar 27 13:47:52 2019, MaxMem= 33554432 cpu: 0.4 + (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=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= 162 + NAB= 56 NAA= 28 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + MP4(R+Q)= -0.11829313D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.2867049D-02 conv= 1.00D-05. + RLE energy= -0.3284433106 + E3= 0.65428916D-02 EROMP3= -0.12958079005D+03 + E4(SDQ)= -0.11709601D-01 ROMP4(SDQ)= -0.12959249965D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.32835439 E(Corr)= -129.58193120 + NORM(A)= 0.10478216D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 4.1048852D-01 conv= 1.00D-05. + RLE energy= -0.3270700732 + DE(Corr)= -0.32104064 E(CORR)= -129.57461746 Delta= 7.31D-03 + NORM(A)= 0.10472078D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 3.3169235D-01 conv= 1.00D-05. + RLE energy= -0.3315407287 + DE(Corr)= -0.32376947 E(CORR)= -129.57734628 Delta=-2.73D-03 + NORM(A)= 0.10496059D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 2.1379479D-01 conv= 1.00D-05. + RLE energy= -0.3384151020 + DE(Corr)= -0.32807421 E(CORR)= -129.58165103 Delta=-4.30D-03 + NORM(A)= 0.10609780D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.1464510D-01 conv= 1.00D-05. + RLE energy= -0.3367188078 + DE(Corr)= -0.34075687 E(CORR)= -129.59433368 Delta=-1.27D-02 + NORM(A)= 0.10570723D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 5.4906231D-03 conv= 1.00D-05. + RLE energy= -0.3365875329 + DE(Corr)= -0.33656661 E(CORR)= -129.59014342 Delta= 4.19D-03 + NORM(A)= 0.10571653D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.7698001D-03 conv= 1.00D-05. + RLE energy= -0.3365712767 + DE(Corr)= -0.33658045 E(CORR)= -129.59015726 Delta=-1.38D-05 + NORM(A)= 0.10571874D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 7.5945070D-04 conv= 1.00D-05. + RLE energy= -0.3365833891 + DE(Corr)= -0.33658676 E(CORR)= -129.59016358 Delta=-6.32D-06 + NORM(A)= 0.10571906D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 2.9402792D-04 conv= 1.00D-05. + RLE energy= -0.3365805883 + DE(Corr)= -0.33657925 E(CORR)= -129.59015607 Delta= 7.51D-06 + NORM(A)= 0.10571897D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.1288053D-04 conv= 1.00D-05. + RLE energy= -0.3365824734 + DE(Corr)= -0.33658124 E(CORR)= -129.59015806 Delta=-1.99D-06 + NORM(A)= 0.10571907D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 4.3634672D-05 conv= 1.00D-05. + RLE energy= -0.3365815881 + DE(Corr)= -0.33658124 E(CORR)= -129.59015806 Delta=-9.80D-10 + NORM(A)= 0.10571912D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 2.0164680D-05 conv= 1.00D-05. + RLE energy= -0.3365820900 + DE(Corr)= -0.33658204 E(CORR)= -129.59015885 Delta=-7.91D-07 + NORM(A)= 0.10571912D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.0927210D-05 conv= 1.00D-05. + RLE energy= -0.3365818921 + DE(Corr)= -0.33658181 E(CORR)= -129.59015862 Delta= 2.29D-07 + NORM(A)= 0.10571911D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 4.8520791D-06 conv= 1.00D-05. + RLE energy= -0.3365817882 + DE(Corr)= -0.33658186 E(CORR)= -129.59015867 Delta=-5.37D-08 + NORM(A)= 0.10571909D+01 + CI/CC converged in 14 iterations to DelEn=-5.37D-08 Conv= 1.00D-07 ErrA1= 4.85D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 7 6 9 8 -0.120339D+00 + Largest amplitude= 1.20D-01 + Time for triples= 14.56 seconds. + T4(CCSD)= -0.13062204D-01 + T5(CCSD)= 0.14342337D-02 + CCSD(T)= -0.12960178664D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:48:28 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 (SG) (SG) (SG) (SG) (SG) (?A) (?A) (?A) + Virtual (?A) (SG) (?A) (?A) (SG) (SG) (SG) (?A) (?A) (?B) + (?B) (PI) (PI) (?B) (SG) (DLTA) (DLTA) (PI) (PI) + (SG) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -20.69892 -15.73463 -1.61461 -0.96018 -0.77225 + Alpha occ. eigenvalues -- -0.69496 -0.65203 -0.40644 + Alpha virt. eigenvalues -- 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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 Wed Mar 27 13:48:29 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\N1O1(2)\LOOS\27-Mar-201 + 9\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2 + \\0,2\N\O,1,1.15122729\\Version=ES64L-G09RevD.01\HF=-129.2535768\MP2=- + 129.5873329\MP3=-129.5807901\PUHF=-129.2535768\PMP2-0=-129.5873329\MP4 + SDQ=-129.5924997\CCSD=-129.5901587\CCSD(T)=-129.6017866\RMSD=3.404e-09 + \PG=C*V [C*(N1O1)]\\@ + + + 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 22.4 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:48:29 2019. diff --git a/G09/Molecules/vdz/small_core/NO.xyz b/G09/Molecules/vdz/small_core/NO.xyz new file mode 100644 index 0000000..1f86f39 --- /dev/null +++ b/G09/Molecules/vdz/small_core/NO.xyz @@ -0,0 +1,5 @@ +0,2 +N +O,1,r + +r=1.15122729 diff --git a/G09/Molecules/vdz/small_core/Na2.inp b/G09/Molecules/vdz/small_core/Na2.inp new file mode 100644 index 0000000..0cdb0d4 --- /dev/null +++ b/G09/Molecules/vdz/small_core/Na2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint + +G2 + +0,1 +Na +Na,1,R + +R=3.0149584 diff --git a/G09/Molecules/vdz/small_core/Na2.out b/G09/Molecules/vdz/small_core/Na2.out new file mode 100644 index 0000000..f654f29 --- /dev/null +++ b/G09/Molecules/vdz/small_core/Na2.out @@ -0,0 +1,1620 @@ + 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/41747/Gau-2838.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2839. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:48:29 2019, MaxMem= 0 cpu: 0.1 + (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 13:48:29 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 + 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 13:48:29 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: 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 Wed Mar 27 13:48:30 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= 5.17D-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 Wed Mar 27 13:48:30 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 13:48:30 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= -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 Wed Mar 27 13:48:30 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=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 Wed Mar 27 13:48:31 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= 2.05D-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 1.45D-05 + Largest core mixing into a valence orbital is 1.40D-05 + Largest valence mixing into a core orbital is 1.45D-05 + Largest core mixing into a valence orbital is 1.40D-05 + Range of M.O.s used for correlation: 3 36 + NBasis= 36 NAE= 11 NBE= 11 NFC= 2 NFV= 0 + NROrb= 34 NOA= 9 NOB= 9 NVA= 25 NVB= 25 + Singles contribution to E2= -0.5078981717D-17 + Leave Link 801 at Wed Mar 27 13:48:32 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= 9 LenV= 33335764 + LASXX= 18244 LTotXX= 18244 LenRXX= 40156 + LTotAB= 21912 MaxLAS= 130968 LenRXY= 0 + NonZer= 58400 LenScr= 720896 LnRSAI= 130968 + LnScr1= 720896 LExtra= 0 Total= 1612916 + 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= 33335764 + LASXX= 18244 LTotXX= 18244 LenRXX= 30070 + LTotAB= 11826 MaxLAS= 130968 LenRXY= 0 + NonZer= 48314 LenScr= 720896 LnRSAI= 130968 + LnScr1= 720896 LExtra= 0 Total= 1602830 + 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 = 0.1805814606D-03 E2= -0.4990590959D-03 + alpha-beta T2 = 0.3292015301D-01 E2= -0.1922392373D-01 + beta-beta T2 = 0.1805814606D-03 E2= -0.4990590959D-03 + ANorm= 0.1016504459D+01 + E2 = -0.2022204192D-01 EUMP2 = -0.32372427842139D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.32370405638D+03 E(PMP2)= -0.32372427842D+03 + Leave Link 804 at Wed Mar 27 13:48:33 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=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= 234 + NAB= 81 NAA= 36 NBB= 36. + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + MP4(R+Q)= 0.58397686D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 8.1082795D-03 conv= 1.00D-05. + RLE energy= -0.0196367961 + E3= -0.52370804D-02 EROMP3= -0.32372951550D+03 + E4(SDQ)= -0.21676909D-02 ROMP4(SDQ)= -0.32373168319D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.19619354E-01 E(Corr)= -323.72367573 + NORM(A)= 0.10153645D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.1157649D-01 conv= 1.00D-05. + RLE energy= -0.0200557424 + DE(Corr)= -0.24695862E-01 E(CORR)= -323.72875224 Delta=-5.08D-03 + NORM(A)= 0.10162191D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.0492627D-01 conv= 1.00D-05. + RLE energy= -0.0274686094 + DE(Corr)= -0.24889165E-01 E(CORR)= -323.72894554 Delta=-1.93D-04 + NORM(A)= 0.10374603D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 2.8188175D-02 conv= 1.00D-05. + RLE energy= -0.0247385046 + DE(Corr)= -0.28241718E-01 E(CORR)= -323.73229810 Delta=-3.35D-03 + NORM(A)= 0.10288294D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 5.1475725D-02 conv= 1.00D-05. + RLE energy= -0.0290836481 + DE(Corr)= -0.27128157E-01 E(CORR)= -323.73118454 Delta= 1.11D-03 + NORM(A)= 0.10451493D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 2.4901727D-03 conv= 1.00D-05. + RLE energy= -0.0291491036 + DE(Corr)= -0.29124114E-01 E(CORR)= -323.73318049 Delta=-2.00D-03 + NORM(A)= 0.10454180D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 5.5219771D-04 conv= 1.00D-05. + RLE energy= -0.0291428660 + DE(Corr)= -0.29154572E-01 E(CORR)= -323.73321095 Delta=-3.05D-05 + NORM(A)= 0.10453998D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 2.5378347D-04 conv= 1.00D-05. + RLE energy= -0.0291599733 + DE(Corr)= -0.29151852E-01 E(CORR)= -323.73320823 Delta= 2.72D-06 + NORM(A)= 0.10454793D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.0060294D-04 conv= 1.00D-05. + RLE energy= -0.0291594940 + DE(Corr)= -0.29159592E-01 E(CORR)= -323.73321597 Delta=-7.74D-06 + NORM(A)= 0.10454808D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 3.0962731D-05 conv= 1.00D-05. + RLE energy= -0.0291597786 + DE(Corr)= -0.29159652E-01 E(CORR)= -323.73321603 Delta=-5.99D-08 + NORM(A)= 0.10454817D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.6435046D-05 conv= 1.00D-05. + RLE energy= -0.0291596029 + DE(Corr)= -0.29159711E-01 E(CORR)= -323.73321609 Delta=-5.86D-08 + NORM(A)= 0.10454807D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 4.3767412D-06 conv= 1.00D-05. + RLE energy= -0.0291595819 + DE(Corr)= -0.29159601E-01 E(CORR)= -323.73321598 Delta= 1.10D-07 + NORM(A)= 0.10454805D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.8108790D-06 conv= 1.00D-05. + RLE energy= -0.0291595788 + DE(Corr)= -0.29159582E-01 E(CORR)= -323.73321596 Delta= 1.95D-08 + NORM(A)= 0.10454805D+01 + CI/CC converged in 13 iterations to DelEn= 1.95D-08 Conv= 1.00D-07 ErrA1= 1.81D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 11 11 12 12 -0.113091D+00 + Largest amplitude= 1.13D-01 + Time for triples= 60.66 seconds. + T4(CCSD)= -0.15791618D-03 + T5(CCSD)= -0.26347498D-07 + CCSD(T)= -0.32373337390D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:50:40 2019, MaxMem= 33554432 cpu: 71.5 + (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 (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 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2.00016 1.00008 1.00008 0.00000 + 3 3S 0.52724 0.26362 0.26362 0.00000 + 4 4S 0.41905 0.20952 0.20952 0.00000 + 5 5PX 1.99735 0.99868 0.99868 0.00000 + 6 5PY 1.99735 0.99868 0.99868 0.00000 + 7 5PZ 1.99713 0.99857 0.99857 0.00000 + 8 6PX 0.00283 0.00141 0.00141 0.00000 + 9 6PY 0.00283 0.00141 0.00141 0.00000 + 10 6PZ 0.04120 0.02060 0.02060 0.00000 + 11 7PX -0.00022 -0.00011 -0.00011 0.00000 + 12 7PY -0.00022 -0.00011 -0.00011 0.00000 + 13 7PZ 0.01290 0.00645 0.00645 0.00000 + 14 8D 0 0.00234 0.00117 0.00117 0.00000 + 15 8D+1 0.00004 0.00002 0.00002 0.00000 + 16 8D-1 0.00004 0.00002 0.00002 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 Na 1S 1.99998 0.99999 0.99999 0.00000 + 20 2S 2.00016 1.00008 1.00008 0.00000 + 21 3S 0.52724 0.26362 0.26362 0.00000 + 22 4S 0.41905 0.20952 0.20952 0.00000 + 23 5PX 1.99735 0.99868 0.99868 0.00000 + 24 5PY 1.99735 0.99868 0.99868 0.00000 + 25 5PZ 1.99713 0.99857 0.99857 0.00000 + 26 6PX 0.00283 0.00141 0.00141 0.00000 + 27 6PY 0.00283 0.00141 0.00141 0.00000 + 28 6PZ 0.04120 0.02060 0.02060 0.00000 + 29 7PX -0.00022 -0.00011 -0.00011 0.00000 + 30 7PY -0.00022 -0.00011 -0.00011 0.00000 + 31 7PZ 0.01290 0.00645 0.00645 0.00000 + 32 8D 0 0.00234 0.00117 0.00117 0.00000 + 33 8D+1 0.00004 0.00002 0.00002 0.00000 + 34 8D-1 0.00004 0.00002 0.00002 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 10.602616 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 Wed Mar 27 13:50:41 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\Na2\LOOS\27-Mar-2019\0\ + \#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\0, + 1\Na\Na,1,3.0149584\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-323.7040 + 564\MP2=-323.7242784\MP3=-323.7295155\PUHF=-323.7040564\PMP2-0=-323.72 + 42784\MP4SDQ=-323.7316832\CCSD=-323.733216\CCSD(T)=-323.7333739\RMSD=4 + .304e-09\PG=D*H [C*(Na1.Na1)]\\@ + + + NECESSARY EVIL: ONE WE LIKE TOO MUCH TO RELINQUISH. + Job cpu time: 0 days 0 hours 1 minutes 14.8 seconds. + File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:50:41 2019. diff --git a/G09/Molecules/vdz/small_core/Na2.xyz b/G09/Molecules/vdz/small_core/Na2.xyz new file mode 100644 index 0000000..ff75052 --- /dev/null +++ b/G09/Molecules/vdz/small_core/Na2.xyz @@ -0,0 +1,5 @@ +0,1 +Na +Na,1,R + +R=3.0149584 diff --git a/G09/Molecules/vdz/small_core/NaCl.inp b/G09/Molecules/vdz/small_core/NaCl.inp new file mode 100644 index 0000000..3b25cee --- /dev/null +++ b/G09/Molecules/vdz/small_core/NaCl.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint + +G2 + +0,1 +Na +Cl,1,NaCl + +NaCl=2.3607642 diff --git a/G09/Molecules/vdz/small_core/NaCl.out b/G09/Molecules/vdz/small_core/NaCl.out new file mode 100644 index 0000000..607a4c9 --- /dev/null +++ b/G09/Molecules/vdz/small_core/NaCl.out @@ -0,0 +1,1612 @@ + 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/41747/Gau-2854.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2855. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:50:41 2019, MaxMem= 0 cpu: 0.1 + (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 13:50:41 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 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 13:50:41 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: 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 Wed Mar 27 13:50:42 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 Wed Mar 27 13:50:42 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 13:50:42 2019, MaxMem= 33554432 cpu: 0.1 + (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 Wed Mar 27 13:50:42 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=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 Wed Mar 27 13:50:43 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= 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 1.42D-05 + Largest core mixing into a valence orbital is 1.36D-05 + Largest valence mixing into a core orbital is 1.42D-05 + Largest core mixing into a valence orbital is 1.36D-05 + Range of M.O.s used for correlation: 3 36 + NBasis= 36 NAE= 14 NBE= 14 NFC= 2 NFV= 0 + NROrb= 34 NOA= 12 NOB= 12 NVA= 22 NVB= 22 + Singles contribution to E2= -0.2411843471D-16 + Leave Link 801 at Wed Mar 27 13:50:44 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= 12 LenV= 33337649 + LASXX= 43539 LTotXX= 43539 LenRXX= 43539 + LTotAB= 55041 MaxLAS= 302328 LenRXY= 302328 + NonZer= 321912 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1263371 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 12. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 12 LenV= 33337649 + LASXX= 43539 LTotXX= 43539 LenRXX= 302328 + LTotAB= 23199 MaxLAS= 302328 LenRXY= 23199 + NonZer= 321912 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1243031 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 12. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7448907889D-02 E2= -0.2027068600D-01 + alpha-beta T2 = 0.3933694726D-01 E2= -0.1076188086D+00 + beta-beta T2 = 0.7448907889D-02 E2= -0.2027068600D-01 + ANorm= 0.1026759350D+01 + E2 = -0.1481601806D+00 EUMP2 = -0.62158177773132D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.62143361755D+03 E(PMP2)= -0.62158177773D+03 + Leave Link 804 at Wed Mar 27 13:50:45 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=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= 420 + NAB= 144 NAA= 66 NBB= 66. + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + MP4(R+Q)= 0.13153147D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.3736296D-02 conv= 1.00D-05. + RLE energy= -0.1458429790 + E3= -0.10799129D-01 EROMP3= -0.62159257686D+03 + E4(SDQ)= -0.50363720D-04 ROMP4(SDQ)= -0.62159262722D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.14580616 E(Corr)= -621.57942371 + NORM(A)= 0.10258097D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 1.5246960D-01 conv= 1.00D-05. + RLE energy= -0.1487697519 + DE(Corr)= -0.15648900 E(CORR)= -621.59010655 Delta=-1.07D-02 + NORM(A)= 0.10268841D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 1.1813510D-01 conv= 1.00D-05. + RLE energy= -0.1514850312 + DE(Corr)= -0.15701421 E(CORR)= -621.59063176 Delta=-5.25D-04 + NORM(A)= 0.10280986D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 9.0511049D-02 conv= 1.00D-05. + RLE energy= -0.1604546658 + DE(Corr)= -0.15754389 E(CORR)= -621.59116144 Delta=-5.30D-04 + NORM(A)= 0.10328536D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 1.9580132D-02 conv= 1.00D-05. + RLE energy= -0.1586199016 + DE(Corr)= -0.15935505 E(CORR)= -621.59297260 Delta=-1.81D-03 + NORM(A)= 0.10318981D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 6.0329528D-03 conv= 1.00D-05. + RLE energy= -0.1590984550 + DE(Corr)= -0.15899962 E(CORR)= -621.59261717 Delta= 3.55D-04 + NORM(A)= 0.10322262D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 9.9126673D-04 conv= 1.00D-05. + RLE energy= -0.1590979902 + DE(Corr)= -0.15909712 E(CORR)= -621.59271467 Delta=-9.75D-05 + NORM(A)= 0.10322397D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 3.6958338D-04 conv= 1.00D-05. + RLE energy= -0.1590978376 + DE(Corr)= -0.15909833 E(CORR)= -621.59271588 Delta=-1.21D-06 + NORM(A)= 0.10322413D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 1.7628265D-04 conv= 1.00D-05. + RLE energy= -0.1590981404 + DE(Corr)= -0.15909781 E(CORR)= -621.59271536 Delta= 5.16D-07 + NORM(A)= 0.10322417D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 7.6819905D-05 conv= 1.00D-05. + RLE energy= -0.1590978414 + DE(Corr)= -0.15909807 E(CORR)= -621.59271562 Delta=-2.55D-07 + NORM(A)= 0.10322416D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 2.2124120D-05 conv= 1.00D-05. + RLE energy= -0.1590979410 + DE(Corr)= -0.15909794 E(CORR)= -621.59271549 Delta= 1.30D-07 + NORM(A)= 0.10322414D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 144 NAA= 66 NBB= 66. + Norm of the A-vectors is 6.0829271D-06 conv= 1.00D-05. + RLE energy= -0.1590979646 + DE(Corr)= -0.15909796 E(CORR)= -621.59271551 Delta=-2.33D-08 + NORM(A)= 0.10322414D+01 + CI/CC converged in 12 iterations to DelEn=-2.33D-08 Conv= 1.00D-07 ErrA1= 6.08D-06 Conv= 1.00D-05 + Largest amplitude= 3.92D-02 + Time for triples= 9.82 seconds. + T4(CCSD)= -0.24340986D-02 + T5(CCSD)= 0.60387849D-04 + CCSD(T)= -0.62159508922D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:51:25 2019, MaxMem= 33554432 cpu: 17.2 + (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) (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 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6PX 0.00000 0.00000 0.00000 0.00000 0.00147 + 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 -0.00022 + 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 Cl 1S 0.00000 0.00000 0.00001 0.00001 0.00000 + 20 2S 0.00000 0.00000 -0.00022 -0.00022 0.00000 + 21 3S 0.00000 -0.00004 0.00245 0.00160 0.00000 + 22 4S 0.00001 -0.00063 0.00533 0.00352 0.00000 + 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 -0.00085 0.00010 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 -0.00007 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 -0.00057 0.01961 -0.00239 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 -0.00075 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00020 -0.01032 0.05428 -0.00805 0.00000 + 32 8D 0 0.00000 -0.00002 0.00021 -0.00001 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 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 + 6 5PY 1.99764 + 7 5PZ 0.00000 2.01093 + 8 6PX 0.00000 0.00000 0.00955 + 9 6PY 0.00147 0.00000 0.00000 0.00955 + 10 6PZ 0.00000 -0.00071 0.00000 0.00000 0.00955 + 11 7PX 0.00000 0.00000 0.00182 0.00000 0.00000 + 12 7PY -0.00022 0.00000 0.00000 0.00182 0.00000 + 13 7PZ 0.00000 0.00012 0.00000 0.00000 -0.00287 + 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 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00002 + 20 2S 0.00000 0.00001 0.00000 0.00000 -0.00035 + 21 3S 0.00000 -0.00022 0.00000 0.00000 0.00634 + 22 4S 0.00000 -0.00112 0.00000 0.00000 0.01181 + 23 5PX 0.00000 0.00000 -0.00031 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 -0.00031 0.00000 + 25 5PZ 0.00000 0.00002 0.00000 0.00000 -0.00045 + 26 6PX 0.00000 0.00000 0.00733 0.00000 0.00000 + 27 6PY -0.00007 0.00000 0.00000 0.00733 0.00000 + 28 6PZ 0.00000 -0.00147 0.00000 0.00000 0.00900 + 29 7PX 0.00000 0.00000 0.02128 0.00000 0.00000 + 30 7PY -0.00075 0.00000 0.00000 0.02128 0.00000 + 31 7PZ 0.00000 -0.00874 0.00000 0.00000 0.01696 + 32 8D 0 0.00000 0.00001 0.00000 0.00000 0.00004 + 33 8D+1 0.00000 0.00000 0.00013 0.00000 0.00000 + 34 8D-1 0.00001 0.00000 0.00000 0.00013 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 0.00080 + 12 7PY 0.00000 0.00080 + 13 7PZ 0.00000 0.00000 0.00252 + 14 8D 0 0.00000 0.00000 0.00000 0.00048 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00518 + 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 Cl 1S 0.00000 0.00000 0.00001 0.00001 0.00000 + 20 2S 0.00000 0.00000 -0.00027 -0.00021 0.00000 + 21 3S 0.00000 0.00000 0.00157 0.00452 0.00000 + 22 4S 0.00000 0.00000 0.00329 0.00670 0.00000 + 23 5PX -0.00005 0.00000 0.00000 0.00000 -0.00054 + 24 5PY 0.00000 -0.00005 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 -0.00002 -0.00009 0.00000 + 26 6PX 0.00130 0.00000 0.00000 0.00000 0.01149 + 27 6PY 0.00000 0.00130 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.00048 0.00132 0.00000 + 29 7PX 0.00440 0.00000 0.00000 0.00000 0.02440 + 30 7PY 0.00000 0.00440 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.00212 0.00092 0.00000 + 32 8D 0 0.00000 0.00000 0.00001 0.00001 0.00000 + 33 8D+1 0.00001 0.00000 0.00000 0.00000 0.00020 + 34 8D-1 0.00000 0.00001 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 0.00518 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 Cl 1S 0.00000 0.00000 0.00000 2.17498 + 20 2S 0.00000 0.00000 0.00000 -0.17656 2.33945 + 21 3S 0.00000 0.00000 0.00000 -0.00310 -0.03545 + 22 4S 0.00000 0.00000 0.00000 0.00473 -0.11915 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY -0.00054 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 0.01149 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 0.02440 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 0.00020 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 0.45827 + 22 4S 0.46231 0.66307 + 23 5PX 0.00000 0.00000 2.12574 + 24 5PY 0.00000 0.00000 0.00000 2.12574 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 2.12313 + 26 6PX 0.00000 0.00000 -0.10232 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 -0.10232 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 -0.09973 + 29 7PX 0.00000 0.00000 -0.02243 0.00000 0.00000 + 30 7PY 0.00000 0.00000 0.00000 -0.02243 0.00000 + 31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.02209 + 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 0.71819 + 27 6PY 0.00000 0.71819 + 28 6PZ 0.00000 0.00000 0.69713 + 29 7PX 0.37240 0.00000 0.00000 0.50335 + 30 7PY 0.00000 0.37240 0.00000 0.00000 0.50335 + 31 7PZ 0.00000 0.00000 0.36521 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 0.49882 + 32 8D 0 0.00000 0.00094 + 33 8D+1 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 Wed Mar 27 13:51:25 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\Cl1Na1\LOOS\27-Mar-2019 + \0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\ + \0,1\Na\Cl,1,2.3607642\\Version=ES64L-G09RevD.01\State=1-SG\HF=-621.43 + 36176\MP2=-621.5817777\MP3=-621.5925769\PUHF=-621.4336176\PMP2-0=-621. + 5817777\MP4SDQ=-621.5926272\CCSD=-621.5927155\CCSD(T)=-621.5950892\RMS + D=2.408e-09\PG=C*V [C*(Na1Cl1)]\\@ + + + Age does not diminish the extreme disappointment of + having a scoop of ice cream fall from the cone. + -- Jim Fiebig + Job cpu time: 0 days 0 hours 0 minutes 21.2 seconds. + File lengths (MBytes): RWF= 89 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:51:25 2019. diff --git a/G09/Molecules/vdz/small_core/NaCl.xyz b/G09/Molecules/vdz/small_core/NaCl.xyz new file mode 100644 index 0000000..e2798f9 --- /dev/null +++ b/G09/Molecules/vdz/small_core/NaCl.xyz @@ -0,0 +1,5 @@ +0,1 +Na +Cl,1,NaCl + +NaCl=2.3607642 diff --git a/G09/Molecules/vdz/small_core/O2.inp b/G09/Molecules/vdz/small_core/O2.inp new file mode 100644 index 0000000..5e1122a --- /dev/null +++ b/G09/Molecules/vdz/small_core/O2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint + +G2 + +0,3 +O +O,1,r + +r=1.20639068 diff --git a/G09/Molecules/vdz/small_core/O2.out b/G09/Molecules/vdz/small_core/O2.out new file mode 100644 index 0000000..95a0422 --- /dev/null +++ b/G09/Molecules/vdz/small_core/O2.out @@ -0,0 +1,1221 @@ + 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/41747/Gau-2856.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2857. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:51:26 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 13:51:26 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 + 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 13:51:26 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 Wed Mar 27 13:51:26 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= 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 Wed Mar 27 13:51:27 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 13:51:27 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= -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 Wed Mar 27 13:51:27 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=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 Wed Mar 27 13:51:27 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 + Range of M.O.s used for correlation: 1 28 + NBasis= 28 NAE= 9 NBE= 7 NFC= 0 NFV= 0 + NROrb= 28 NOA= 9 NOB= 7 NVA= 19 NVB= 21 + Singles contribution to E2= -0.1209767383D-01 + Leave Link 801 at Wed Mar 27 13:51:28 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= 9 LenV= 33370568 + LASXX= 9524 LTotXX= 9524 LenRXX= 21654 + LTotAB= 12130 MaxLAS= 71064 LenRXY= 0 + NonZer= 31178 LenScr= 720896 LnRSAI= 71064 + LnScr1= 720896 LExtra= 0 Total= 1534510 + 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= 7 LenV= 33370568 + LASXX= 8114 LTotXX= 8114 LenRXX= 12733 + LTotAB= 4619 MaxLAS= 55272 LenRXY= 0 + NonZer= 20847 LenScr= 720896 LnRSAI= 55272 + LnScr1= 720896 LExtra= 0 Total= 1509797 + 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 = 0.1028132218D-01 E2= -0.4707222938D-01 + alpha-beta T2 = 0.6714750288D-01 E2= -0.2549389815D+00 + beta-beta T2 = 0.2886810638D-01 E2= -0.6850404613D-01 + ANorm= 0.1054636786D+01 + E2 = -0.3826129308D+00 EUMP2 = -0.14999091186100D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.14960829893D+03 E(PMP2)= -0.14999091186D+03 + Leave Link 804 at Wed Mar 27 13:51:28 2019, MaxMem= 33554432 cpu: 0.3 + (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=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= 184 + NAB= 63 NAA= 36 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 63 NAA= 36 NBB= 21. + MP4(R+Q)= -0.14759728D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.3000186D-02 conv= 1.00D-05. + RLE energy= -0.3771745523 + E3= 0.20152775D-01 EROMP3= -0.14997075909D+03 + E4(SDQ)= -0.10588129D-01 ROMP4(SDQ)= -0.14998134722D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.37708601 E(Corr)= -149.98538494 + NORM(A)= 0.10524839D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 63 NAA= 36 NBB= 21. + Norm of the A-vectors is 4.6341763D-01 conv= 1.00D-05. + RLE energy= -0.3721973656 + DE(Corr)= -0.35646789 E(CORR)= -149.96476682 Delta= 2.06D-02 + NORM(A)= 0.10503368D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 63 NAA= 36 NBB= 21. + Norm of the A-vectors is 3.4552545D-01 conv= 1.00D-05. + RLE energy= -0.3716675884 + DE(Corr)= -0.35982341 E(CORR)= -149.96812234 Delta=-3.36D-03 + NORM(A)= 0.10499785D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 63 NAA= 36 NBB= 21. + Norm of the A-vectors is 1.6177350D-01 conv= 1.00D-05. + RLE energy= -0.3697216566 + DE(Corr)= -0.36516732 E(CORR)= -149.97346625 Delta=-5.34D-03 + NORM(A)= 0.10502280D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 63 NAA= 36 NBB= 21. + Norm of the A-vectors is 1.7412066D-02 conv= 1.00D-05. + RLE energy= -0.3702627111 + DE(Corr)= -0.37055439 E(CORR)= -149.97885332 Delta=-5.39D-03 + NORM(A)= 0.10503960D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 63 NAA= 36 NBB= 21. + Norm of the A-vectors is 6.2870405D-03 conv= 1.00D-05. + RLE energy= -0.3701068723 + DE(Corr)= -0.36993720 E(CORR)= -149.97823613 Delta= 6.17D-04 + NORM(A)= 0.10503976D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 63 NAA= 36 NBB= 21. + Norm of the A-vectors is 5.1610158D-04 conv= 1.00D-05. + RLE energy= -0.3701193061 + DE(Corr)= -0.37012330 E(CORR)= -149.97842223 Delta=-1.86D-04 + NORM(A)= 0.10504042D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 63 NAA= 36 NBB= 21. + Norm of the A-vectors is 1.4576088D-04 conv= 1.00D-05. + RLE energy= -0.3701208362 + DE(Corr)= -0.37012076 E(CORR)= -149.97841970 Delta= 2.54D-06 + NORM(A)= 0.10504050D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 63 NAA= 36 NBB= 21. + Norm of the A-vectors is 3.8495511D-05 conv= 1.00D-05. + RLE energy= -0.3701204876 + DE(Corr)= -0.37012045 E(CORR)= -149.97841938 Delta= 3.12D-07 + NORM(A)= 0.10504050D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 63 NAA= 36 NBB= 21. + Norm of the A-vectors is 1.1569014D-05 conv= 1.00D-05. + RLE energy= -0.3701206472 + DE(Corr)= -0.37012055 E(CORR)= -149.97841948 Delta=-9.72D-08 + NORM(A)= 0.10504051D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 63 NAA= 36 NBB= 21. + Norm of the A-vectors is 3.3436774D-06 conv= 1.00D-05. + RLE energy= -0.3701205679 + DE(Corr)= -0.37012057 E(CORR)= -149.97841950 Delta=-2.01D-08 + NORM(A)= 0.10504051D+01 + CI/CC converged in 11 iterations to DelEn=-2.01D-08 Conv= 1.00D-07 ErrA1= 3.34D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + BBBB 7 6 8 9 0.103480D+00 + Largest amplitude= 1.03D-01 + Time for triples= 4.91 seconds. + T4(CCSD)= -0.10401308D-01 + T5(CCSD)= -0.21839592D-03 + CCSD(T)= -0.14998903920D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:51:51 2019, MaxMem= 33554432 cpu: 9.1 + (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) (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. 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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 Wed Mar 27 13:51:52 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\O2(3)\LOOS\27-Mar-2019\ + 0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\ + 0,3\O\O,1,1.20639068\\Version=ES64L-G09RevD.01\State=3-SGG\HF=-149.608 + 2989\MP2=-149.9909119\MP3=-149.9707591\PUHF=-149.6082989\PMP2-0=-149.9 + 909119\MP4SDQ=-149.9813472\CCSD=-149.9784195\CCSD(T)=-149.9890392\RMSD + =3.851e-09\PG=D*H [C*(O1.O1)]\\@ + + + FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. + 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 Wed Mar 27 13:51:52 2019. diff --git a/G09/Molecules/vdz/small_core/O2.xyz b/G09/Molecules/vdz/small_core/O2.xyz new file mode 100644 index 0000000..bb98a4e --- /dev/null +++ b/G09/Molecules/vdz/small_core/O2.xyz @@ -0,0 +1,5 @@ +0,3 +O +O,1,r + +r=1.20639068 diff --git a/G09/Molecules/vdz/small_core/OH.inp b/G09/Molecules/vdz/small_core/OH.inp new file mode 100644 index 0000000..087f650 --- /dev/null +++ b/G09/Molecules/vdz/small_core/OH.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint + +G2 + +0,2 +O +H,1,ROH + +ROH=0.97613331 diff --git a/G09/Molecules/vdz/small_core/OH.out b/G09/Molecules/vdz/small_core/OH.out new file mode 100644 index 0000000..67ae4f2 --- /dev/null +++ b/G09/Molecules/vdz/small_core/OH.out @@ -0,0 +1,942 @@ + 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/41747/Gau-2861.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2862. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:51:52 2019, MaxMem= 0 cpu: 0.1 + (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 13:51:52 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 + 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 13:51:52 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 Wed Mar 27 13:51:53 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= 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 Wed Mar 27 13:51:53 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 13:51:53 2019, MaxMem= 33554432 cpu: 0.1 + (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 Wed Mar 27 13:51:53 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. + 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 Wed Mar 27 13:51:54 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 + Range of M.O.s used for correlation: 1 19 + NBasis= 19 NAE= 5 NBE= 4 NFC= 0 NFV= 0 + NROrb= 19 NOA= 5 NOB= 4 NVA= 14 NVB= 15 + Singles contribution to E2= -0.2726809670D-02 + Leave Link 801 at Wed Mar 27 13:51:54 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= 33383791 + LASXX= 3529 LTotXX= 3529 LenRXX= 3529 + LTotAB= 4680 MaxLAS= 19950 LenRXY= 19950 + NonZer= 22230 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 744375 + 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= 33383791 + LASXX= 3003 LTotXX= 3003 LenRXX= 15960 + LTotAB= 2151 MaxLAS= 15960 LenRXY= 2151 + NonZer= 17784 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 739007 + 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 = 0.5777185064D-02 E2= -0.2506155895D-01 + alpha-beta T2 = 0.2722081575D-01 E2= -0.1154569506D+00 + beta-beta T2 = 0.2787647293D-02 E2= -0.1193079829D-01 + ANorm= 0.1018151954D+01 + E2 = -0.1551761175D+00 EUMP2 = -0.75544987607244D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.75389811490D+02 E(PMP2)= -0.75544987607D+02 + Leave Link 804 at Wed Mar 27 13:51:54 2019, MaxMem= 33554432 cpu: 0.2 + (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=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= 56 + NAB= 20 NAA= 10 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + MP4(R+Q)= 0.13975602D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.0739351D-02 conv= 1.00D-05. + RLE energy= -0.1535794839 + E3= -0.12355156D-01 EROMP3= -0.75557342763D+02 + E4(SDQ)= -0.14947815D-02 ROMP4(SDQ)= -0.75558837545D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.15356211 E(Corr)= -75.543373602 + NORM(A)= 0.10177313D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.0574313D-01 conv= 1.00D-05. + RLE energy= -0.1549249960 + DE(Corr)= -0.16573107 E(CORR)= -75.555542561 Delta=-1.22D-02 + NORM(A)= 0.10180490D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 9.7668899D-02 conv= 1.00D-05. + RLE energy= -0.1607842027 + DE(Corr)= -0.16602078 E(CORR)= -75.555832265 Delta=-2.90D-04 + NORM(A)= 0.10196846D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 6.0037382D-02 conv= 1.00D-05. + RLE energy= -0.1762094725 + DE(Corr)= -0.16739457 E(CORR)= -75.557206060 Delta=-1.37D-03 + NORM(A)= 0.10254796D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 4.4165617D-02 conv= 1.00D-05. + RLE energy= -0.1675400259 + DE(Corr)= -0.17114300 E(CORR)= -75.560954492 Delta=-3.75D-03 + NORM(A)= 0.10220410D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.3796667D-02 conv= 1.00D-05. + RLE energy= -0.1695876397 + DE(Corr)= -0.16907836 E(CORR)= -75.558889845 Delta= 2.06D-03 + NORM(A)= 0.10228337D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 4.6767611D-04 conv= 1.00D-05. + RLE energy= -0.1695756485 + DE(Corr)= -0.16958063 E(CORR)= -75.559392118 Delta=-5.02D-04 + NORM(A)= 0.10228262D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.6418156D-04 conv= 1.00D-05. + RLE energy= -0.1695756600 + DE(Corr)= -0.16957510 E(CORR)= -75.559386587 Delta= 5.53D-06 + NORM(A)= 0.10228265D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 5.5399688D-05 conv= 1.00D-05. + RLE energy= -0.1695755106 + DE(Corr)= -0.16957566 E(CORR)= -75.559387146 Delta=-5.59D-07 + NORM(A)= 0.10228264D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.2611203D-05 conv= 1.00D-05. + RLE energy= -0.1695754599 + DE(Corr)= -0.16957542 E(CORR)= -75.559386909 Delta= 2.38D-07 + NORM(A)= 0.10228265D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.6825214D-06 conv= 1.00D-05. + RLE energy= -0.1695754256 + DE(Corr)= -0.16957547 E(CORR)= -75.559386959 Delta=-5.07D-08 + NORM(A)= 0.10228264D+01 + CI/CC converged in 11 iterations to DelEn=-5.07D-08 Conv= 1.00D-07 ErrA1= 3.68D-06 Conv= 1.00D-05 + Largest amplitude= 5.29D-02 + Time for triples= 2.65 seconds. + T4(CCSD)= -0.18309269D-02 + T5(CCSD)= 0.38404736D-04 + CCSD(T)= -0.75561179481D+02 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:52:05 2019, MaxMem= 33554432 cpu: 5.2 + (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) (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 Wed Mar 27 13:52:05 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\H1O1(2)\LOOS\27-Mar-201 + 9\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2 + \\0,2\O\H,1,0.97613331\\Version=ES64L-G09RevD.01\HF=-75.3898115\MP2=-7 + 5.5449876\MP3=-75.5573428\PUHF=-75.3898115\PMP2-0=-75.5449876\MP4SDQ=- + 75.5588375\CCSD=-75.559387\CCSD(T)=-75.5611795\RMSD=1.195e-09\PG=C*V [ + C*(H1O1)]\\@ + + + WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION. + Job cpu time: 0 days 0 hours 0 minutes 7.3 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:52:05 2019. diff --git a/G09/Molecules/vdz/small_core/OH.xyz b/G09/Molecules/vdz/small_core/OH.xyz new file mode 100644 index 0000000..76ec52a --- /dev/null +++ b/G09/Molecules/vdz/small_core/OH.xyz @@ -0,0 +1,5 @@ +0,2 +O +H,1,ROH + +ROH=0.97613331 diff --git a/G09/Molecules/vdz/small_core/P2.inp b/G09/Molecules/vdz/small_core/P2.inp new file mode 100644 index 0000000..cef4b51 --- /dev/null +++ b/G09/Molecules/vdz/small_core/P2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint + +G2 + +0,1 +P +P,1,PP + +PP=1.8953162 diff --git a/G09/Molecules/vdz/small_core/P2.out b/G09/Molecules/vdz/small_core/P2.out new file mode 100644 index 0000000..c9e1347 --- /dev/null +++ b/G09/Molecules/vdz/small_core/P2.out @@ -0,0 +1,1614 @@ + 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/41747/Gau-2863.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2864. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:52:06 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 13:52:06 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 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 13:52:06 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: 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 Wed Mar 27 13:52:06 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 Wed Mar 27 13:52:06 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 13:52:07 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= -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 Wed Mar 27 13:52:07 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=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 Wed Mar 27 13:52:07 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= 1.19D-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 6.50D-06 + Largest core mixing into a valence orbital is 5.29D-06 + Largest valence mixing into a core orbital is 6.50D-06 + Largest core mixing into a valence orbital is 5.29D-06 + Range of M.O.s used for correlation: 3 36 + NBasis= 36 NAE= 15 NBE= 15 NFC= 2 NFV= 0 + NROrb= 34 NOA= 13 NOB= 13 NVA= 21 NVB= 21 + Singles contribution to E2= -0.4185719578D-17 + Leave Link 801 at Wed Mar 27 13:52:08 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= 13 LenV= 33337263 + LASXX= 22771 LTotXX= 22771 LenRXX= 52205 + LTotAB= 29434 MaxLAS= 188734 LenRXY= 0 + NonZer= 74976 LenScr= 720896 LnRSAI= 188734 + LnScr1= 720896 LExtra= 0 Total= 1682731 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 13. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 13 LenV= 33337263 + LASXX= 22771 LTotXX= 22771 LenRXX= 34021 + LTotAB= 11250 MaxLAS= 188734 LenRXY= 0 + NonZer= 56792 LenScr= 720896 LnRSAI= 188734 + LnScr1= 720896 LExtra= 0 Total= 1664547 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 13. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1972518449D-01 E2= -0.3124547023D-01 + alpha-beta T2 = 0.1109633416D+00 E2= -0.1775777169D+00 + beta-beta T2 = 0.1972518449D-01 E2= -0.3124547023D-01 + ANorm= 0.1072573406D+01 + E2 = -0.2400686573D+00 EUMP2 = -0.68170576543079D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.68146569677D+03 E(PMP2)= -0.68170576543D+03 + Leave Link 804 at Wed Mar 27 13:52:09 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=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= 494 + NAB= 169 NAA= 78 NBB= 78. + DD1Dir will call FoFMem 1 times, MxPair= 494 + NAB= 169 NAA= 78 NBB= 78. + MP4(R+Q)= 0.22849806D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.1833347D-01 conv= 1.00D-05. + RLE energy= -0.2306937310 + E3= -0.13093902D-01 EROMP3= -0.68171885933D+03 + E4(SDQ)= -0.30462134D-02 ROMP4(SDQ)= -0.68172190555D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.23031275 E(Corr)= -681.69600953 + NORM(A)= 0.10658700D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 494 + NAB= 169 NAA= 78 NBB= 78. + Norm of the A-vectors is 4.8903375D-01 conv= 1.00D-05. + RLE energy= -0.2350055375 + DE(Corr)= -0.24349388 E(CORR)= -681.70919065 Delta=-1.32D-02 + NORM(A)= 0.10682081D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 494 + NAB= 169 NAA= 78 NBB= 78. + Norm of the A-vectors is 3.5725476D-01 conv= 1.00D-05. + RLE energy= -0.2438697446 + DE(Corr)= -0.24678254 E(CORR)= -681.71247931 Delta=-3.29D-03 + NORM(A)= 0.10750361D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 494 + NAB= 169 NAA= 78 NBB= 78. + Norm of the A-vectors is 2.4709901D-01 conv= 1.00D-05. + RLE energy= -0.2572312776 + DE(Corr)= -0.24971445 E(CORR)= -681.71541122 Delta=-2.93D-03 + NORM(A)= 0.10901338D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 494 + NAB= 169 NAA= 78 NBB= 78. + Norm of the A-vectors is 3.2438983D-02 conv= 1.00D-05. + RLE energy= -0.2550456708 + DE(Corr)= -0.25686849 E(CORR)= -681.72256526 Delta=-7.15D-03 + NORM(A)= 0.10878291D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 494 + NAB= 169 NAA= 78 NBB= 78. + Norm of the A-vectors is 2.7171974D-02 conv= 1.00D-05. + RLE energy= -0.2562938808 + DE(Corr)= -0.25559908 E(CORR)= -681.72129586 Delta= 1.27D-03 + NORM(A)= 0.10895610D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 494 + NAB= 169 NAA= 78 NBB= 78. + Norm of the A-vectors is 1.4611713D-03 conv= 1.00D-05. + RLE energy= -0.2562974813 + DE(Corr)= -0.25630840 E(CORR)= -681.72200517 Delta=-7.09D-04 + NORM(A)= 0.10895651D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 494 + NAB= 169 NAA= 78 NBB= 78. + Norm of the A-vectors is 4.0340518D-04 conv= 1.00D-05. + RLE energy= -0.2562988660 + DE(Corr)= -0.25629873 E(CORR)= -681.72199551 Delta= 9.67D-06 + NORM(A)= 0.10895643D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 494 + NAB= 169 NAA= 78 NBB= 78. + Norm of the A-vectors is 1.2784760D-04 conv= 1.00D-05. + RLE energy= -0.2562986510 + DE(Corr)= -0.25629863 E(CORR)= -681.72199540 Delta= 1.08D-07 + NORM(A)= 0.10895641D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 494 + NAB= 169 NAA= 78 NBB= 78. + Norm of the A-vectors is 3.8802726D-05 conv= 1.00D-05. + RLE energy= -0.2562989547 + DE(Corr)= -0.25629870 E(CORR)= -681.72199547 Delta=-7.23D-08 + NORM(A)= 0.10895643D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 494 + NAB= 169 NAA= 78 NBB= 78. + Norm of the A-vectors is 7.7518886D-06 conv= 1.00D-05. + RLE energy= -0.2562988170 + DE(Corr)= -0.25629885 E(CORR)= -681.72199562 Delta=-1.50D-07 + NORM(A)= 0.10895643D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 494 + NAB= 169 NAA= 78 NBB= 78. + Norm of the A-vectors is 2.2856363D-06 conv= 1.00D-05. + RLE energy= -0.2562989059 + DE(Corr)= -0.25629889 E(CORR)= -681.72199566 Delta=-4.01D-08 + NORM(A)= 0.10895645D+01 + CI/CC converged in 12 iterations to DelEn=-4.01D-08 Conv= 1.00D-07 ErrA1= 2.29D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 14 14 16 16 -0.129811D+00 + ABAB 15 15 17 17 -0.129811D+00 + Largest amplitude= 1.30D-01 + Time for triples= 29.86 seconds. + T4(CCSD)= -0.15207391D-01 + T5(CCSD)= 0.56503396D-03 + CCSD(T)= -0.68173663802D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:53:32 2019, MaxMem= 33554432 cpu: 40.5 + (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) (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 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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 Wed Mar 27 13:53:32 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\P2\LOOS\27-Mar-2019\0\\ + #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\0,1 + \P\P,1,1.8953162\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-681.4656968 + \MP2=-681.7057654\MP3=-681.7188593\PUHF=-681.4656968\PMP2-0=-681.70576 + 54\MP4SDQ=-681.7219055\CCSD=-681.7219957\CCSD(T)=-681.736638\RMSD=2.14 + 9e-09\PG=D*H [C*(P1.P1)]\\@ + + + DO NOT LET SELFISH MEN OR GREEDY INTERESTS SKIN YOUR COUNTRY OF ITS + BEAUTY, ITS RICHES, OR ITS ROMANCE. -- THEODORE ROOSEVELT + Job cpu time: 0 days 0 hours 0 minutes 43.3 seconds. + File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:53:32 2019. diff --git a/G09/Molecules/vdz/small_core/P2.xyz b/G09/Molecules/vdz/small_core/P2.xyz new file mode 100644 index 0000000..c26204e --- /dev/null +++ b/G09/Molecules/vdz/small_core/P2.xyz @@ -0,0 +1,5 @@ +0,1 +P +P,1,PP + +PP=1.8953162 diff --git a/G09/Molecules/vdz/small_core/PH2.inp b/G09/Molecules/vdz/small_core/PH2.inp new file mode 100644 index 0000000..bc173f3 --- /dev/null +++ b/G09/Molecules/vdz/small_core/PH2.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) 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/small_core/PH2.out b/G09/Molecules/vdz/small_core/PH2.out new file mode 100644 index 0000000..4388ef8 --- /dev/null +++ b/G09/Molecules/vdz/small_core/PH2.out @@ -0,0 +1,1271 @@ + 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/41747/Gau-2868.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2869. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:53:32 2019, MaxMem= 0 cpu: 0.1 + (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 13:53:33 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 + 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 13:53:33 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: 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 Wed Mar 27 13:53:33 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. + 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 Wed Mar 27 13:53:33 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 13:53:33 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= -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 Wed Mar 27 13:53:34 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=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 Wed Mar 27 13:53:34 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= 1.19D-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 6.33D-06 + Largest core mixing into a valence orbital is 5.07D-06 + Largest valence mixing into a core orbital is 6.58D-06 + Largest core mixing into a valence orbital is 5.28D-06 + Range of M.O.s used for correlation: 2 28 + NBasis= 28 NAE= 9 NBE= 8 NFC= 1 NFV= 0 + NROrb= 27 NOA= 8 NOB= 7 NVA= 19 NVB= 20 + Singles contribution to E2= -0.2654174032D-02 + Leave Link 801 at Wed Mar 27 13:53:35 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= 8 LenV= 33361382 + LASXX= 15360 LTotXX= 15360 LenRXX= 34544 + LTotAB= 19184 MaxLAS= 74520 LenRXY= 0 + NonZer= 49904 LenScr= 720896 LnRSAI= 74520 + LnScr1= 720896 LExtra= 0 Total= 1550856 + 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= 7 LenV= 33361382 + LASXX= 14159 LTotXX= 14159 LenRXX= 22919 + LTotAB= 8760 MaxLAS= 65205 LenRXY= 0 + NonZer= 37078 LenScr= 720896 LnRSAI= 65205 + LnScr1= 720896 LExtra= 0 Total= 1529916 + 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 = 0.6784529633D-02 E2= -0.1475594446D-01 + alpha-beta T2 = 0.4157936448D-01 E2= -0.9546369383D-01 + beta-beta T2 = 0.2747724598D-02 E2= -0.6776195364D-02 + ANorm= 0.1026308000D+01 + E2 = -0.1196500077D+00 EUMP2 = -0.34198713518924D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.34186748518D+03 E(PMP2)= -0.34198713519D+03 + Leave Link 804 at Wed Mar 27 13:53:35 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=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= 162 + NAB= 56 NAA= 28 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + MP4(R+Q)= 0.23626649D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.4929844D-02 conv= 1.00D-05. + RLE energy= -0.1171825860 + E3= -0.21119471D-01 EROMP3= -0.34200825466D+03 + E4(SDQ)= -0.34216927D-02 ROMP4(SDQ)= -0.34201167635D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.11712852 E(Corr)= -341.98461370 + NORM(A)= 0.10250449D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 2.0936861D-01 conv= 1.00D-05. + RLE energy= -0.1203550353 + DE(Corr)= -0.13782350 E(CORR)= -342.00530868 Delta=-2.07D-02 + NORM(A)= 0.10265476D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.8574021D-01 conv= 1.00D-05. + RLE energy= -0.1321379865 + DE(Corr)= -0.13856460 E(CORR)= -342.00604978 Delta=-7.41D-04 + NORM(A)= 0.10330007D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 9.7874282D-02 conv= 1.00D-05. + RLE energy= -0.1413497096 + DE(Corr)= -0.14151186 E(CORR)= -342.00899704 Delta=-2.95D-03 + NORM(A)= 0.10390979D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 2.6373220D-02 conv= 1.00D-05. + RLE energy= -0.1460827290 + DE(Corr)= -0.14389111 E(CORR)= -342.01137629 Delta=-2.38D-03 + NORM(A)= 0.10425141D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.0335666D-02 conv= 1.00D-05. + RLE energy= -0.1447004334 + DE(Corr)= -0.14505774 E(CORR)= -342.01254293 Delta=-1.17D-03 + NORM(A)= 0.10415193D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 4.7665715D-04 conv= 1.00D-05. + RLE energy= -0.1447364051 + DE(Corr)= -0.14472125 E(CORR)= -342.01220644 Delta= 3.36D-04 + NORM(A)= 0.10415505D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.6263363D-04 conv= 1.00D-05. + RLE energy= -0.1447309299 + DE(Corr)= -0.14473096 E(CORR)= -342.01221614 Delta=-9.70D-06 + NORM(A)= 0.10415464D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 5.0431194D-05 conv= 1.00D-05. + RLE energy= -0.1447294291 + DE(Corr)= -0.14472987 E(CORR)= -342.01221505 Delta= 1.08D-06 + NORM(A)= 0.10415446D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.8085650D-05 conv= 1.00D-05. + RLE energy= -0.1447292761 + DE(Corr)= -0.14472933 E(CORR)= -342.01221451 Delta= 5.42D-07 + NORM(A)= 0.10415444D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 6.3688494D-06 conv= 1.00D-05. + RLE energy= -0.1447293548 + DE(Corr)= -0.14472931 E(CORR)= -342.01221449 Delta= 2.18D-08 + NORM(A)= 0.10415445D+01 + CI/CC converged in 11 iterations to DelEn= 2.18D-08 Conv= 1.00D-07 ErrA1= 6.37D-06 Conv= 1.00D-05 + Largest amplitude= 6.47D-02 + Time for triples= 16.40 seconds. + T4(CCSD)= -0.31136839D-02 + T5(CCSD)= 0.10452312D-04 + CCSD(T)= -0.34201531772D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:54:11 2019, MaxMem= 33554432 cpu: 21.6 + (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) (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 2.25940 2.28670 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O + Eigenvalues -- -79.96196 -7.50352 -5.40753 -5.39417 -5.39303 + 1 1 P 1S 1.00107 -0.27022 0.00000 -0.00201 0.00000 + 2 2S -0.00386 1.03427 0.00000 0.00743 0.00000 + 3 3S 0.00072 0.03374 0.00000 -0.00191 0.00000 + 4 4S -0.00051 -0.01558 0.00000 0.00188 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.99433 + 6 5PY 0.00000 0.00000 0.99435 0.00000 0.00000 + 7 5PZ -0.00006 -0.00651 0.00000 0.99465 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.01810 + 9 6PY 0.00000 0.00000 0.01808 0.00000 0.00000 + 10 6PZ -0.00004 -0.00230 0.00000 0.01697 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00191 + 12 7PY 0.00000 0.00000 -0.00247 0.00000 0.00000 + 13 7PZ 0.00009 0.00319 0.00000 -0.00244 0.00000 + 14 8D 0 0.00000 0.00005 0.00000 -0.00044 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00035 + 16 8D-1 0.00000 0.00000 -0.00077 0.00000 0.00000 + 17 8D+2 -0.00002 -0.00018 0.00000 0.00002 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.00005 -0.00069 -0.00008 -0.00025 0.00000 + 20 2S 0.00011 0.00340 0.00062 -0.00080 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00010 + 22 3PY 0.00004 0.00051 -0.00007 0.00006 0.00000 + 23 3PZ -0.00004 -0.00053 0.00002 -0.00026 0.00000 + 24 3 H 1S -0.00005 -0.00069 0.00008 -0.00025 0.00000 + 25 2S 0.00011 0.00340 -0.00062 -0.00080 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00010 + 27 3PY -0.00004 -0.00051 -0.00007 -0.00006 0.00000 + 28 3PZ -0.00004 -0.00053 -0.00002 -0.00026 0.00000 + 6 7 8 9 10 + (A1)--O (B2)--O (A1)--O (B1)--O (B2)--V + Eigenvalues -- -0.85149 -0.52324 -0.43258 -0.36452 0.16422 + 1 1 P 1S 0.06292 0.00000 0.03235 0.00000 0.00000 + 2 2S -0.24090 0.00000 -0.13277 0.00000 0.00000 + 3 3S 0.43234 0.00000 0.22621 0.00000 0.00000 + 4 4S 0.35968 0.00000 0.42805 0.00000 0.00000 + 5 5PX 0.00000 0.00000 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0.00000 0.20247 0.00000 0.00000 + 12 7PY -0.00682 0.00000 0.00000 0.09785 0.00000 + 13 7PZ 0.00000 -0.01243 0.00000 0.00000 0.18807 + 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 -0.00260 -0.00222 0.00000 0.05760 0.04875 + 20 2S -0.00160 -0.00131 0.00000 0.02909 0.02435 + 21 3PX 0.00000 0.00000 0.00095 0.00000 0.00000 + 22 3PY -0.00008 -0.00020 0.00000 0.00079 0.00305 + 23 3PZ -0.00020 -0.00004 0.00000 0.00302 0.00042 + 24 3 H 1S -0.00260 -0.00222 0.00000 0.05760 0.04875 + 25 2S -0.00160 -0.00131 0.00000 0.02909 0.02435 + 26 3PX 0.00000 0.00000 0.00095 0.00000 0.00000 + 27 3PY -0.00008 -0.00020 0.00000 0.00079 0.00305 + 28 3PZ -0.00020 -0.00004 0.00000 0.00302 0.00042 + 11 12 13 14 15 + 11 7PX 0.34211 + 12 7PY 0.00000 0.08688 + 13 7PZ 0.00000 0.00000 0.24512 + 14 8D 0 0.00000 0.00000 0.00000 0.00206 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00046 + 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 0.04709 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 Wed Mar 27 13:54:12 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\H2P1(2)\LOOS\27-Mar-201 + 9\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2 + \\0,2\P\X,1,1.\H,1,1.42692167,2,45.79311753\H,1,1.42692167,2,45.793117 + 53,3,180.,0\\Version=ES64L-G09RevD.01\State=2-B1\HF=-341.8674852\MP2=- + 341.9871352\MP3=-342.0082547\PUHF=-341.8674852\PMP2-0=-341.9871352\MP4 + SDQ=-342.0116764\CCSD=-342.0122145\CCSD(T)=-342.0153177\RMSD=8.314e-09 + \PG=C02V [C2(P1),SGV(H2)]\\@ + + + LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM + IS ONE THAT HAS + ONLY UNOBSERVED + BUGS. + Job cpu time: 0 days 0 hours 0 minutes 24.4 seconds. + File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:54:12 2019. diff --git a/G09/Molecules/vdz/small_core/PH2.xyz b/G09/Molecules/vdz/small_core/PH2.xyz new file mode 100644 index 0000000..0275b1f --- /dev/null +++ b/G09/Molecules/vdz/small_core/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/small_core/PH3.inp b/G09/Molecules/vdz/small_core/PH3.inp new file mode 100644 index 0000000..39e94b3 --- /dev/null +++ b/G09/Molecules/vdz/small_core/PH3.inp @@ -0,0 +1,13 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) 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/small_core/PH3.out b/G09/Molecules/vdz/small_core/PH3.out new file mode 100644 index 0000000..81b9d41 --- /dev/null +++ b/G09/Molecules/vdz/small_core/PH3.out @@ -0,0 +1,1469 @@ + 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/41747/Gau-2872.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2873. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:54:12 2019, MaxMem= 0 cpu: 0.1 + (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 13:54:12 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 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 13:54:12 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: 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 Wed Mar 27 13:54:13 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= 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 Wed Mar 27 13:54:13 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 13:54:13 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= -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 Wed Mar 27 13:54:13 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=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 Wed Mar 27 13:54:14 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= 1.19D-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 6.41D-06 + Largest core mixing into a valence orbital is 5.14D-06 + Largest valence mixing into a core orbital is 6.41D-06 + Largest core mixing into a valence orbital is 5.14D-06 + Range of M.O.s used for correlation: 2 33 + NBasis= 33 NAE= 9 NBE= 9 NFC= 1 NFV= 0 + NROrb= 32 NOA= 8 NOB= 8 NVA= 24 NVB= 24 + Singles contribution to E2= -0.7477842179D-17 + Leave Link 801 at Wed Mar 27 13:54:14 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= 8 LenV= 33353400 + LASXX= 52114 LTotXX= 52114 LenRXX= 113494 + LTotAB= 61380 MaxLAS= 123648 LenRXY= 0 + NonZer= 165608 LenScr= 720896 LnRSAI= 123648 + LnScr1= 720896 LExtra= 0 Total= 1678934 + 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= 33353400 + LASXX= 52114 LTotXX= 52114 LenRXX= 86854 + LTotAB= 34740 MaxLAS= 123648 LenRXY= 0 + NonZer= 138968 LenScr= 720896 LnRSAI= 123648 + LnScr1= 720896 LExtra= 0 Total= 1652294 + 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 = 0.5398673470D-02 E2= -0.1241125940D-01 + alpha-beta T2 = 0.4979394795D-01 E2= -0.1177745293D+00 + beta-beta T2 = 0.5398673470D-02 E2= -0.1241125940D-01 + ANorm= 0.1029850132D+01 + E2 = -0.1425970481D+00 EUMP2 = -0.34261294098570D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.34247034394D+03 E(PMP2)= -0.34261294099D+03 + Leave Link 804 at Wed Mar 27 13:54:15 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=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= 184 + NAB= 64 NAA= 28 NBB= 28. + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + MP4(R+Q)= 0.26660547D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 3.0656531D-02 conv= 1.00D-05. + RLE energy= -0.1396677191 + E3= -0.23669779D-01 EROMP3= -0.34263661077D+03 + E4(SDQ)= -0.38626144D-02 ROMP4(SDQ)= -0.34264047338D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.13960628 E(Corr)= -342.60995022 + NORM(A)= 0.10284474D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 2.4604927D-01 conv= 1.00D-05. + RLE energy= -0.1435579095 + DE(Corr)= -0.16284999 E(CORR)= -342.63319393 Delta=-2.32D-02 + NORM(A)= 0.10302000D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 2.1610357D-01 conv= 1.00D-05. + RLE energy= -0.1537973496 + DE(Corr)= -0.16378308 E(CORR)= -342.63412702 Delta=-9.33D-04 + NORM(A)= 0.10355185D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.3676387D-01 conv= 1.00D-05. + RLE energy= -0.1666463228 + DE(Corr)= -0.16640122 E(CORR)= -342.63674516 Delta=-2.62D-03 + NORM(A)= 0.10435385D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 3.3512710D-02 conv= 1.00D-05. + RLE energy= -0.1717495899 + DE(Corr)= -0.16975621 E(CORR)= -342.64010015 Delta=-3.35D-03 + NORM(A)= 0.10471000D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 7.5415863D-03 conv= 1.00D-05. + RLE energy= -0.1707858798 + DE(Corr)= -0.17103957 E(CORR)= -342.64138351 Delta=-1.28D-03 + NORM(A)= 0.10464332D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 3.3308703D-04 conv= 1.00D-05. + RLE energy= -0.1708094242 + DE(Corr)= -0.17080005 E(CORR)= -342.64114399 Delta= 2.40D-04 + NORM(A)= 0.10464551D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 8.8955630D-05 conv= 1.00D-05. + RLE energy= -0.1708063145 + DE(Corr)= -0.17080658 E(CORR)= -342.64115052 Delta=-6.53D-06 + NORM(A)= 0.10464532D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 2.4398005D-05 conv= 1.00D-05. + RLE energy= -0.1708056603 + DE(Corr)= -0.17080585 E(CORR)= -342.64114979 Delta= 7.31D-07 + NORM(A)= 0.10464527D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 6.2205598D-06 conv= 1.00D-05. + RLE energy= -0.1708056340 + DE(Corr)= -0.17080564 E(CORR)= -342.64114957 Delta= 2.14D-07 + NORM(A)= 0.10464527D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.8292493D-06 conv= 1.00D-05. + RLE energy= -0.1708056556 + DE(Corr)= -0.17080564 E(CORR)= -342.64114958 Delta=-5.03D-09 + NORM(A)= 0.10464527D+01 + CI/CC converged in 11 iterations to DelEn=-5.03D-09 Conv= 1.00D-07 ErrA1= 1.83D-06 Conv= 1.00D-05 + Largest amplitude= 5.10D-02 + Time for triples= 2.48 seconds. + T4(CCSD)= -0.39599920D-02 + T5(CCSD)= 0.86440460D-04 + CCSD(T)= -0.34264502313D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:54:29 2019, MaxMem= 33554432 cpu: 6.7 + (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) (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 0.00000 0.01824 0.00000 + 9 6PY 0.00000 0.00000 0.01824 0.00000 0.00000 + 10 6PZ -0.00006 -0.00254 0.00000 0.00000 0.01671 + 11 7PX 0.00000 0.00000 0.00000 -0.00255 0.00000 + 12 7PY 0.00000 0.00000 -0.00255 0.00000 0.00000 + 13 7PZ 0.00014 0.00465 0.00000 0.00000 -0.00261 + 14 8D 0 -0.00001 -0.00012 0.00000 0.00000 -0.00040 + 15 8D+1 0.00000 0.00000 0.00000 -0.00069 0.00000 + 16 8D-1 0.00000 0.00000 -0.00069 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 -0.00023 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 -0.00023 0.00000 + 19 2 H 1S -0.00003 -0.00034 -0.00005 0.00000 -0.00036 + 20 2S 0.00014 0.00400 0.00079 0.00000 -0.00085 + 21 3PX 0.00000 0.00000 0.00000 -0.00014 0.00000 + 22 3PY 0.00004 0.00047 -0.00005 0.00000 0.00014 + 23 3PZ -0.00003 -0.00044 0.00007 0.00000 -0.00021 + 24 3 H 1S -0.00003 -0.00034 0.00002 -0.00004 -0.00036 + 25 2S 0.00014 0.00400 -0.00039 0.00068 -0.00085 + 26 3PX 0.00004 0.00041 -0.00004 -0.00007 0.00012 + 27 3PY -0.00002 -0.00023 -0.00012 -0.00004 -0.00007 + 28 3PZ -0.00003 -0.00044 -0.00004 0.00006 -0.00021 + 29 4 H 1S -0.00003 -0.00034 0.00002 0.00004 -0.00036 + 30 2S 0.00014 0.00400 -0.00039 -0.00068 -0.00085 + 31 3PX -0.00004 -0.00041 0.00004 -0.00007 -0.00012 + 32 3PY -0.00002 -0.00023 -0.00012 0.00004 -0.00007 + 33 3PZ -0.00003 -0.00044 -0.00004 -0.00006 -0.00021 + 6 7 8 9 10 + (A1)--O (E)--O (E)--O (A1)--O (E)--V + Eigenvalues -- -0.85477 -0.51694 -0.51694 -0.38690 0.17162 + 1 1 P 1S 0.06203 0.00000 0.00000 0.03000 0.00000 + 2 2S -0.23789 0.00000 0.00000 -0.11959 0.00000 + 3 3S 0.42032 0.00000 0.00000 0.21784 0.00000 + 4 4S 0.33211 0.00000 0.00000 0.38432 0.00000 + 5 5PX 0.00000 0.00000 -0.17203 0.00000 -0.13011 + 6 5PY 0.00000 -0.17203 0.00000 0.00000 0.00000 + 7 5PZ 0.04492 0.00000 0.00000 -0.19831 0.00000 + 8 6PX 0.00000 0.00000 0.36468 0.00000 0.24143 + 9 6PY 0.00000 0.36468 0.00000 0.00000 0.00000 + 10 6PZ -0.07644 0.00000 0.00000 0.43291 0.00000 + 11 7PX 0.00000 0.00000 0.21048 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0.01576 -0.00917 -0.00880 -0.00803 0.00974 + 32 3PY 0.00910 0.00180 -0.00917 -0.00464 0.00046 + 33 3PZ 0.01102 -0.00755 -0.01307 0.00395 -0.00052 + 11 12 13 14 15 + (E)--V (A1)--V (E)--V (E)--V (A1)--V + Eigenvalues -- 0.17162 0.17615 0.45450 0.45450 0.58387 + 1 1 P 1S 0.00000 0.02995 0.00000 0.00000 -0.04593 + 2 2S 0.00000 -0.20497 0.00000 0.00000 -0.03299 + 3 3S 0.00000 0.07680 0.00000 0.00000 -0.76475 + 4 4S 0.00000 2.16108 0.00000 0.00000 0.81030 + 5 5PX 0.00000 0.00000 0.00000 0.12759 0.00000 + 6 5PY -0.13011 0.00000 0.12759 0.00000 0.00000 + 7 5PZ 0.00000 0.07601 0.00000 0.00000 0.22945 + 8 6PX 0.00000 0.00000 0.00000 -0.55805 0.00000 + 9 6PY 0.24143 0.00000 -0.55805 0.00000 0.00000 + 10 6PZ 0.00000 -0.14037 0.00000 0.00000 -0.98736 + 11 7PX 0.00000 0.00000 0.00000 0.22988 0.00000 + 12 7PY 1.29070 0.00000 0.22988 0.00000 0.00000 + 13 7PZ 0.00000 -1.14386 0.00000 0.00000 1.01332 + 14 8D 0 0.00000 0.01721 0.00000 0.00000 -0.16647 + 15 8D+1 0.00000 0.00000 0.00000 0.29523 0.00000 + 16 8D-1 0.07007 0.00000 0.29523 0.00000 0.00000 + 17 8D+2 0.07476 0.00000 0.25243 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.25243 0.00000 + 19 2 H 1S -0.20149 -0.01822 -0.52691 0.00000 0.26141 + 20 2S -1.24331 -1.18168 1.12812 0.00000 -0.19392 + 21 3PX 0.00000 0.00000 0.00000 0.00981 0.00000 + 22 3PY 0.01001 0.00750 -0.00978 0.00000 0.00519 + 23 3PZ 0.00060 -0.00229 0.01036 0.00000 0.01029 + 24 3 H 1S 0.10074 -0.01822 0.26346 -0.45632 0.26141 + 25 2S 0.62165 -1.18168 -0.56406 0.97698 -0.19392 + 26 3PX -0.00046 0.00649 0.00848 -0.00488 0.00450 + 27 3PY 0.00921 -0.00375 0.00491 0.00848 -0.00260 + 28 3PZ -0.00030 -0.00229 -0.00518 0.00897 0.01029 + 29 4 H 1S 0.10074 -0.01822 0.26346 0.45632 0.26141 + 30 2S 0.62165 -1.18168 -0.56406 -0.97698 -0.19392 + 31 3PX 0.00046 -0.00649 -0.00848 -0.00488 -0.00450 + 32 3PY 0.00921 -0.00375 0.00491 -0.00848 -0.00260 + 33 3PZ -0.00030 -0.00229 -0.00518 -0.00897 0.01029 + 16 17 18 19 20 + (A1)--V (E)--V (E)--V (E)--V (E)--V + Eigenvalues -- 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0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.05985 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.05985 0.00000 + 7 5PZ -0.19585 -0.02414 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 -0.17993 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 -0.17993 0.00000 + 10 6PZ 0.75960 0.24986 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 -0.14353 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 -0.14353 0.00000 + 13 7PZ -1.00773 -1.64306 0.00000 0.00000 0.00000 + 14 8D 0 0.23297 -0.32730 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.76632 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.76632 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.66575 0.00000 + 18 8D-2 0.00000 0.00000 0.66575 0.00000 0.00000 + 19 2 H 1S 0.55864 -0.50599 0.00000 1.01623 0.00000 + 20 2S -0.99712 -0.96984 0.00000 -0.47948 0.00000 + 21 3PX 0.00000 0.00000 -0.12584 0.00000 0.58487 + 22 3PY 0.09441 0.01857 0.00000 0.02752 0.00000 + 23 3PZ -0.04045 -0.04323 0.00000 -0.12839 0.00000 + 24 3 H 1S 0.55864 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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 -0.00185 0.02229 0.00528 0.00000 + 20 2S -0.00003 0.00118 -0.00145 -0.02259 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003 + 22 3PY 0.00001 -0.00031 0.00253 0.00077 0.00000 + 23 3PZ 0.00000 -0.00019 0.00160 0.00103 0.00000 + 24 3 H 1S 0.00005 -0.00185 0.02229 0.00528 -0.00267 + 25 2S -0.00003 0.00118 -0.00145 -0.02259 -0.00160 + 26 3PX 0.00000 -0.00023 0.00189 0.00057 -0.00008 + 27 3PY 0.00000 -0.00008 0.00063 0.00019 -0.00007 + 28 3PZ 0.00000 -0.00019 0.00160 0.00103 -0.00012 + 29 4 H 1S 0.00005 -0.00185 0.02229 0.00528 -0.00267 + 30 2S -0.00003 0.00118 -0.00145 -0.02259 -0.00160 + 31 3PX 0.00000 -0.00023 0.00189 0.00057 -0.00008 + 32 3PY 0.00000 -0.00008 0.00063 0.00019 -0.00007 + 33 3PZ 0.00000 -0.00019 0.00160 0.00103 -0.00012 + 6 7 8 9 10 + 6 5PY 2.03646 + 7 5PZ 0.00000 2.06175 + 8 6PX 0.00000 0.00000 0.26664 + 9 6PY -0.02814 0.00000 0.00000 0.26664 + 10 6PZ 0.00000 -0.04584 0.00000 0.00000 0.38708 + 11 7PX 0.00000 0.00000 0.09837 0.00000 0.00000 + 12 7PY -0.00690 0.00000 0.00000 0.09837 0.00000 + 13 7PZ 0.00000 -0.01560 0.00000 0.00000 0.23701 + 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 -0.00356 -0.00127 0.00000 0.07789 0.02752 + 20 2S -0.00213 -0.00064 0.00000 0.03842 0.01210 + 21 3PX 0.00000 0.00000 0.00071 0.00000 0.00000 + 22 3PY -0.00020 -0.00017 0.00000 0.00229 0.00252 + 23 3PZ -0.00017 0.00001 0.00000 0.00257 -0.00002 + 24 3 H 1S -0.00089 -0.00127 0.05841 0.01947 0.02752 + 25 2S -0.00053 -0.00064 0.02881 0.00960 0.01210 + 26 3PX -0.00007 -0.00012 0.00085 0.00104 0.00189 + 27 3PY 0.00000 -0.00004 0.00104 0.00006 0.00063 + 28 3PZ -0.00004 0.00001 0.00192 0.00064 -0.00002 + 29 4 H 1S -0.00089 -0.00127 0.05841 0.01947 0.02752 + 30 2S -0.00053 -0.00064 0.02881 0.00960 0.01210 + 31 3PX -0.00007 -0.00012 0.00085 0.00104 0.00189 + 32 3PY 0.00000 -0.00004 0.00104 0.00006 0.00063 + 33 3PZ -0.00004 0.00001 0.00192 0.00064 -0.00002 + 11 12 13 14 15 + 11 7PX 0.08862 + 12 7PY 0.00000 0.08862 + 13 7PZ 0.00000 0.00000 0.35940 + 14 8D 0 0.00000 0.00000 0.00000 0.00019 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01216 + 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 0.06420 0.03318 -0.00005 0.00000 + 20 2S 0.00000 0.04315 0.02176 -0.00001 0.00000 + 21 3PX 0.00057 0.00000 0.00000 0.00000 0.00019 + 22 3PY 0.00000 0.00004 0.00112 0.00002 0.00000 + 23 3PZ 0.00000 0.00082 0.00031 0.00002 0.00000 + 24 3 H 1S 0.04815 0.01605 0.03318 -0.00005 0.01377 + 25 2S 0.03236 0.01079 0.02176 -0.00001 0.00289 + 26 3PX -0.00016 0.00033 0.00084 0.00001 0.00021 + 27 3PY 0.00033 0.00011 0.00028 0.00000 0.00027 + 28 3PZ 0.00062 0.00021 0.00031 0.00002 0.00003 + 29 4 H 1S 0.04815 0.01605 0.03318 -0.00005 0.01377 + 30 2S 0.03236 0.01079 0.02176 -0.00001 0.00289 + 31 3PX -0.00016 0.00033 0.00084 0.00001 0.00021 + 32 3PY 0.00033 0.00011 0.00028 0.00000 0.00027 + 33 3PZ 0.00062 0.00021 0.00031 0.00002 0.00003 + 16 17 18 19 20 + 16 8D-1 0.01216 + 17 8D+2 0.00000 0.00621 + 18 8D-2 0.00000 0.00000 0.00621 + 19 2 H 1S 0.01836 0.01012 0.00000 0.35819 + 20 2S 0.00386 0.00213 0.00000 0.12157 0.09486 + 21 3PX 0.00000 0.00000 -0.00021 0.00000 0.00000 + 22 3PY 0.00057 0.00011 0.00000 0.00000 0.00000 + 23 3PZ 0.00003 0.00037 0.00000 0.00000 0.00000 + 24 3 H 1S 0.00459 0.00253 0.00759 -0.00070 -0.00608 + 25 2S 0.00096 0.00053 0.00159 -0.00608 -0.01037 + 26 3PX 0.00027 -0.00009 0.00012 0.00002 -0.00008 + 27 3PY 0.00002 -0.00004 -0.00009 0.00015 0.00020 + 28 3PZ 0.00001 0.00009 0.00027 0.00000 0.00000 + 29 4 H 1S 0.00459 0.00253 0.00759 -0.00070 -0.00608 + 30 2S 0.00096 0.00053 0.00159 -0.00608 -0.01037 + 31 3PX 0.00027 -0.00009 0.00012 0.00002 -0.00008 + 32 3PY 0.00002 -0.00004 -0.00009 0.00015 0.00020 + 33 3PZ 0.00001 0.00009 0.00027 0.00000 0.00000 + 21 22 23 24 25 + 21 3PX 0.00010 + 22 3PY 0.00000 0.00123 + 23 3PZ 0.00000 0.00000 0.00073 + 24 3 H 1S 0.00007 0.00010 0.00000 0.35819 + 25 2S 0.00014 -0.00001 0.00000 0.12157 0.09486 + 26 3PX 0.00000 0.00001 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 + 29 4 H 1S 0.00007 0.00010 0.00000 -0.00070 -0.00608 + 30 2S 0.00014 -0.00001 0.00000 -0.00608 -0.01037 + 31 3PX 0.00000 0.00001 0.00000 0.00016 0.00013 + 32 3PY 0.00000 0.00001 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 0.00095 + 27 3PY 0.00000 0.00038 + 28 3PZ 0.00000 0.00000 0.00073 + 29 4 H 1S 0.00016 0.00000 0.00000 0.35819 + 30 2S 0.00013 0.00000 0.00000 0.12157 0.09486 + 31 3PX 0.00003 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 0.00095 + 32 3PY 0.00000 0.00038 + 33 3PZ 0.00000 0.00000 0.00073 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 P 1S 2.00008 1.00004 1.00004 0.00000 + 2 2S 2.00407 1.00203 1.00203 0.00000 + 3 3S 0.87107 0.43554 0.43554 0.00000 + 4 4S 0.76897 0.38448 0.38448 0.00000 + 5 5PX 1.99231 0.99615 0.99615 0.00000 + 6 5PY 1.99231 0.99615 0.99615 0.00000 + 7 5PZ 1.99409 0.99705 0.99705 0.00000 + 8 6PX 0.51967 0.25983 0.25983 0.00000 + 9 6PY 0.51967 0.25983 0.25983 0.00000 + 10 6PZ 0.70460 0.35230 0.35230 0.00000 + 11 7PX 0.34325 0.17163 0.17163 0.00000 + 12 7PY 0.34325 0.17163 0.17163 0.00000 + 13 7PZ 0.74990 0.37495 0.37495 0.00000 + 14 8D 0 0.00011 0.00006 0.00006 0.00000 + 15 8D+1 0.04668 0.02334 0.02334 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 Wed Mar 27 13:54:29 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\H3P1\LOOS\27-Mar-2019\0 + \\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ 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=-342.4703439\MP2=-342.612941\MP3=-342.6366108\PUHF=- + 342.4703439\PMP2-0=-342.612941\MP4SDQ=-342.6404734\CCSD=-342.6411496\C + CSD(T)=-342.6450231\RMSD=1.519e-09\PG=C03V [C3(P1),3SGV(H1)]\\@ + + + MAN IS A SINGULAR CREATURE. HE HAS A SET OF GIFTS + WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, + UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- + HE IS A SHAPER OF THE LANDSCAPE. + + -- JACOB BRONOWSKI + Job cpu time: 0 days 0 hours 0 minutes 9.4 seconds. + File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:54:29 2019. diff --git a/G09/Molecules/vdz/small_core/PH3.xyz b/G09/Molecules/vdz/small_core/PH3.xyz new file mode 100644 index 0000000..20b547a --- /dev/null +++ b/G09/Molecules/vdz/small_core/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/small_core/S2.inp b/G09/Molecules/vdz/small_core/S2.inp new file mode 100644 index 0000000..7b3ece4 --- /dev/null +++ b/G09/Molecules/vdz/small_core/S2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint + +G2 + +0,3 +S +S,1,R + +R=1.91215538 diff --git a/G09/Molecules/vdz/small_core/S2.out b/G09/Molecules/vdz/small_core/S2.out new file mode 100644 index 0000000..f987ec7 --- /dev/null +++ b/G09/Molecules/vdz/small_core/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/41747/Gau-2874.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2875. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:54:29 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 13:54:29 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 + 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 13:54:30 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 Wed Mar 27 13:54:30 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= 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 Wed Mar 27 13:54:30 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 13:54:30 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= -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 Wed Mar 27 13:54:30 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=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 Wed Mar 27 13:54:31 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= 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 6.97D-06 + Largest core mixing into a valence orbital is 5.62D-06 + Largest valence mixing into a core orbital is 7.28D-06 + Largest core mixing into a valence orbital is 5.88D-06 + Range of M.O.s used for correlation: 3 36 + NBasis= 36 NAE= 17 NBE= 15 NFC= 2 NFV= 0 + NROrb= 34 NOA= 15 NOB= 13 NVA= 19 NVB= 21 + Singles contribution to E2= -0.6464579003D-02 + Leave Link 801 at Wed Mar 27 13:54:32 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= 15 LenV= 33337763 + LASXX= 24129 LTotXX= 24129 LenRXX= 56651 + LTotAB= 32522 MaxLAS= 217770 LenRXY= 0 + NonZer= 80780 LenScr= 720896 LnRSAI= 217770 + LnScr1= 720896 LExtra= 0 Total= 1716213 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 15. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 13 LenV= 33337763 + LASXX= 22771 LTotXX= 22771 LenRXX= 32135 + LTotAB= 9364 MaxLAS= 188734 LenRXY= 0 + NonZer= 54906 LenScr= 720896 LnRSAI= 188734 + LnScr1= 720896 LExtra= 0 Total= 1662661 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 13. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1554265489D-01 E2= -0.3741039432D-01 + alpha-beta T2 = 0.8442104876D-01 E2= -0.1862763851D+00 + beta-beta T2 = 0.2584783423D-01 E2= -0.3978457962D-01 + ANorm= 0.1063600963D+01 + E2 = -0.2699359381D+00 EUMP2 = -0.79531927115866D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.79504933522D+03 E(PMP2)= -0.79531927116D+03 + Leave Link 804 at Wed Mar 27 13:54:32 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=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= 574 + NAB= 195 NAA= 105 NBB= 78. + DD1Dir will call FoFMem 1 times, MxPair= 574 + NAB= 195 NAA= 105 NBB= 78. + MP4(R+Q)= 0.20749086D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 9.9131688D-02 conv= 1.00D-05. + RLE energy= -0.2619898134 + E3= -0.12665470D-01 EROMP3= -0.79533193663D+03 + E4(SDQ)= -0.74979973D-03 ROMP4(SDQ)= -0.79533268643D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.26173778 E(Corr)= -795.31107300 + NORM(A)= 0.10590525D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 574 + NAB= 195 NAA= 105 NBB= 78. + Norm of the A-vectors is 4.6208077D-01 conv= 1.00D-05. + RLE energy= -0.2664399981 + DE(Corr)= -0.27422976 E(CORR)= -795.32356498 Delta=-1.25D-02 + NORM(A)= 0.10606314D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 574 + NAB= 195 NAA= 105 NBB= 78. + Norm of the A-vectors is 3.1475406D-01 conv= 1.00D-05. + RLE energy= -0.2747477136 + DE(Corr)= -0.27682502 E(CORR)= -795.32616024 Delta=-2.60D-03 + NORM(A)= 0.10649865D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 574 + NAB= 195 NAA= 105 NBB= 78. + Norm of the A-vectors is 1.8224285D-01 conv= 1.00D-05. + RLE energy= -0.2818072018 + DE(Corr)= -0.27918632 E(CORR)= -795.32852154 Delta=-2.36D-03 + NORM(A)= 0.10695222D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 574 + NAB= 195 NAA= 105 NBB= 78. + Norm of the A-vectors is 1.5937036D-02 conv= 1.00D-05. + RLE energy= -0.2822764500 + DE(Corr)= -0.28223217 E(CORR)= -795.33156739 Delta=-3.05D-03 + NORM(A)= 0.10699247D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 574 + NAB= 195 NAA= 105 NBB= 78. + Norm of the A-vectors is 5.5623279D-03 conv= 1.00D-05. + RLE energy= -0.2824943345 + DE(Corr)= -0.28239896 E(CORR)= -795.33173418 Delta=-1.67D-04 + NORM(A)= 0.10701007D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 574 + NAB= 195 NAA= 105 NBB= 78. + Norm of the A-vectors is 6.3497233D-04 conv= 1.00D-05. + RLE energy= -0.2824894359 + DE(Corr)= -0.28249096 E(CORR)= -795.33182618 Delta=-9.20D-05 + NORM(A)= 0.10701026D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 574 + NAB= 195 NAA= 105 NBB= 78. + Norm of the A-vectors is 1.6565671D-04 conv= 1.00D-05. + RLE energy= -0.2824909054 + DE(Corr)= -0.28249102 E(CORR)= -795.33182624 Delta=-6.46D-08 + NORM(A)= 0.10701036D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 574 + NAB= 195 NAA= 105 NBB= 78. + Norm of the A-vectors is 4.4231060D-05 conv= 1.00D-05. + RLE energy= -0.2824904393 + DE(Corr)= -0.28249051 E(CORR)= -795.33182573 Delta= 5.11D-07 + NORM(A)= 0.10701035D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 574 + NAB= 195 NAA= 105 NBB= 78. + Norm of the A-vectors is 1.3718695D-05 conv= 1.00D-05. + RLE energy= -0.2824906475 + DE(Corr)= -0.28249066 E(CORR)= -795.33182588 Delta=-1.45D-07 + NORM(A)= 0.10701036D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 574 + NAB= 195 NAA= 105 NBB= 78. + Norm of the A-vectors is 2.4704791D-06 conv= 1.00D-05. + RLE energy= -0.2824906329 + DE(Corr)= -0.28249063 E(CORR)= -795.33182585 Delta= 2.59D-08 + NORM(A)= 0.10701036D+01 + CI/CC converged in 11 iterations to DelEn= 2.59D-08 Conv= 1.00D-07 ErrA1= 2.47D-06 Conv= 1.00D-05 + Largest amplitude= 9.44D-02 + Time for triples= 44.79 seconds. + T4(CCSD)= -0.10839501D-01 + T5(CCSD)= -0.21132026D-04 + CCSD(T)= -0.79534268648D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:56:10 2019, MaxMem= 33554432 cpu: 59.5 + (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) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) + (SGG) (PIG) (PIG) (SGU) + The electronic state is 3-SGG. + Alpha occ. eigenvalues -- -92.01949 -92.01949 -9.02063 -9.02038 -6.70534 + Alpha occ. eigenvalues -- -6.70534 -6.70527 -6.70527 -6.69899 -6.69813 + Alpha occ. eigenvalues -- -1.11256 -0.86170 -0.53527 -0.52989 -0.52989 + Alpha occ. eigenvalues -- -0.36941 -0.36941 + Alpha virt. eigenvalues -- 0.14001 0.46738 0.58423 0.58423 0.62100 + Alpha virt. eigenvalues -- 0.63004 0.65315 0.65315 0.68667 0.68667 + Alpha virt. eigenvalues -- 0.70483 0.70483 0.81654 0.81654 0.88042 + Alpha virt. eigenvalues -- 1.05646 1.09182 1.09182 1.49754 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O + Eigenvalues -- -92.01949 -92.01949 -9.02063 -9.02038 -6.70534 + 1 1 S 1S 0.70800 0.70800 -0.19452 -0.19448 -0.00121 + 2 2S -0.00317 -0.00315 0.73203 0.73244 0.00450 + 3 3S 0.00050 0.00058 0.02334 0.02473 -0.00093 + 4 4S -0.00025 -0.00052 -0.00638 -0.01171 0.00004 + 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 -0.00380 -0.00363 0.70425 + 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 -0.00085 -0.00117 0.00816 + 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 0.00001 0.00016 0.00036 0.00321 -0.00048 + 14 8D 0 -0.00002 -0.00001 -0.00034 0.00032 -0.00047 + 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 0.70800 -0.70800 -0.19452 0.19448 -0.00121 + 20 2S -0.00317 0.00315 0.73203 -0.73244 0.00450 + 21 3S 0.00050 -0.00058 0.02334 -0.02473 -0.00093 + 22 4S -0.00025 0.00052 -0.00638 0.01171 0.00004 + 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 0.00004 -0.00004 0.00380 -0.00363 -0.70425 + 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 0.00085 -0.00117 -0.00816 + 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 -0.00001 0.00016 -0.00036 0.00321 0.00048 + 32 8D 0 -0.00002 0.00001 -0.00034 -0.00032 -0.00047 + 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 + (SGU)--O (PIU)--O (PIU)--O (PIG)--O (PIG)--O + Eigenvalues -- -6.70534 -6.70527 -6.70527 -6.69899 -6.69813 + 1 1 S 1S -0.00110 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00413 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.00066 0.00000 0.00000 0.00000 0.00000 + 4 4S -0.00008 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.70467 0.00000 0.00000 0.70468 + 6 5PY 0.00000 0.00000 0.70467 0.70468 0.00000 + 7 5PZ 0.70460 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00730 0.00000 0.00000 0.00731 + 9 6PY 0.00000 0.00000 0.00730 0.00731 0.00000 + 10 6PZ 0.00794 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 -0.00027 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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 Wed Mar 27 13:56:10 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\S2(3)\LOOS\27-Mar-2019\ + 0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\ + 0,3\S\S,1,1.91215538\\Version=ES64L-G09RevD.01\State=3-SGG\HF=-795.049 + 3352\MP2=-795.3192712\MP3=-795.3319366\PUHF=-795.0493352\PMP2-0=-795.3 + 192712\MP4SDQ=-795.3326864\CCSD=-795.3318259\CCSD(T)=-795.3426865\RMSD + =7.605e-09\PG=D*H [C*(S1.S1)]\\@ + + + THERE IS SOMETHING FASCINATING ABOUT SCIENCE. + ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. + + -- MARK TWAIN + Job cpu time: 0 days 0 hours 1 minutes 2.8 seconds. + File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:56:10 2019. diff --git a/G09/Molecules/vdz/small_core/S2.xyz b/G09/Molecules/vdz/small_core/S2.xyz new file mode 100644 index 0000000..308489a --- /dev/null +++ b/G09/Molecules/vdz/small_core/S2.xyz @@ -0,0 +1,5 @@ +0,3 +S +S,1,R + +R=1.91215538 diff --git a/G09/Molecules/vdz/small_core/SO.inp b/G09/Molecules/vdz/small_core/SO.inp new file mode 100644 index 0000000..7fe7a66 --- /dev/null +++ b/G09/Molecules/vdz/small_core/SO.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint + +G2 + +0,3 +O +S,1,OS + +OS=1.49681906 diff --git a/G09/Molecules/vdz/small_core/SO.out b/G09/Molecules/vdz/small_core/SO.out new file mode 100644 index 0000000..deb4518 --- /dev/null +++ b/G09/Molecules/vdz/small_core/SO.out @@ -0,0 +1,1480 @@ + 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/41747/Gau-2881.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2882. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:56:11 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + O + 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 13:56:11 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 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 13:56:11 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: 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 Wed Mar 27 13:56:11 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= 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 Wed Mar 27 13:56:11 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 13:56:12 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= -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 Wed Mar 27 13:56:12 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=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 Wed Mar 27 13:56:12 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= 1.41D-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 6.92D-06 + Largest core mixing into a valence orbital is 5.49D-06 + Largest valence mixing into a core orbital is 7.34D-06 + Largest core mixing into a valence orbital is 5.83D-06 + Range of M.O.s used for correlation: 2 32 + NBasis= 32 NAE= 13 NBE= 11 NFC= 1 NFV= 0 + NROrb= 31 NOA= 12 NOB= 10 NVA= 19 NVB= 21 + Singles contribution to E2= -0.8202568125D-02 + Leave Link 801 at Wed Mar 27 13:56:13 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= 2 MOrb= 12 LenV= 33354546 + LASXX= 31491 LTotXX= 31491 LenRXX= 31491 + LTotAB= 41274 MaxLAS= 221340 LenRXY= 221340 + NonZer= 238080 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 973727 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 12. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 10 LenV= 33354546 + LASXX= 28636 LTotXX= 28636 LenRXX= 184450 + LTotAB= 13724 MaxLAS= 184450 LenRXY= 13724 + NonZer= 198400 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 919070 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 10. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1267986912D-01 E2= -0.4273895504D-01 + alpha-beta T2 = 0.7539746249D-01 E2= -0.2247187110D+00 + beta-beta T2 = 0.2535107131D-01 E2= -0.5226117661D-01 + ANorm= 0.1057736599D+01 + E2 = -0.3279214108D+00 EUMP2 = -0.47266044010484D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.47233251869D+03 E(PMP2)= -0.47266044010D+03 + Leave Link 804 at Wed Mar 27 13:56:14 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=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= 352 + NAB= 120 NAA= 66 NBB= 45. + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 120 NAA= 66 NBB= 45. + MP4(R+Q)= -0.28577663D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 8.3939147D-02 conv= 1.00D-05. + RLE energy= -0.3223603487 + E3= 0.84069997D-02 EROMP3= -0.47265203311D+03 + E4(SDQ)= -0.10703437D-01 ROMP4(SDQ)= -0.47266273654D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.32225512 E(Corr)= -472.65477381 + NORM(A)= 0.10550038D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 120 NAA= 66 NBB= 45. + Norm of the A-vectors is 5.2909063D-01 conv= 1.00D-05. + RLE energy= -0.3204542272 + DE(Corr)= -0.31323923 E(CORR)= -472.64575793 Delta= 9.02D-03 + NORM(A)= 0.10539581D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 120 NAA= 66 NBB= 45. + Norm of the A-vectors is 4.0989379D-01 conv= 1.00D-05. + RLE energy= -0.3241348664 + DE(Corr)= -0.31614425 E(CORR)= -472.64866295 Delta=-2.91D-03 + NORM(A)= 0.10561236D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 120 NAA= 66 NBB= 45. + Norm of the A-vectors is 2.5214206D-01 conv= 1.00D-05. + RLE energy= -0.3275431523 + DE(Corr)= -0.32020142 E(CORR)= -472.65272012 Delta=-4.06D-03 + NORM(A)= 0.10624857D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 120 NAA= 66 NBB= 45. + Norm of the A-vectors is 7.0278954D-02 conv= 1.00D-05. + RLE energy= -0.3272243585 + DE(Corr)= -0.32879716 E(CORR)= -472.66131586 Delta=-8.60D-03 + NORM(A)= 0.10616517D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 120 NAA= 66 NBB= 45. + Norm of the A-vectors is 7.6361777D-03 conv= 1.00D-05. + RLE energy= -0.3272065968 + DE(Corr)= -0.32706711 E(CORR)= -472.65958580 Delta= 1.73D-03 + NORM(A)= 0.10620485D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 120 NAA= 66 NBB= 45. + Norm of the A-vectors is 2.4111058D-03 conv= 1.00D-05. + RLE energy= -0.3271751224 + DE(Corr)= -0.32718967 E(CORR)= -472.65970836 Delta=-1.23D-04 + NORM(A)= 0.10620942D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 120 NAA= 66 NBB= 45. + Norm of the A-vectors is 9.2026460D-04 conv= 1.00D-05. + RLE energy= -0.3271888311 + DE(Corr)= -0.32719389 E(CORR)= -472.65971258 Delta=-4.22D-06 + NORM(A)= 0.10621050D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 120 NAA= 66 NBB= 45. + Norm of the A-vectors is 2.5903827D-04 conv= 1.00D-05. + RLE energy= -0.3271866752 + DE(Corr)= -0.32718519 E(CORR)= -472.65970388 Delta= 8.70D-06 + NORM(A)= 0.10621051D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 120 NAA= 66 NBB= 45. + Norm of the A-vectors is 9.0393132D-05 conv= 1.00D-05. + RLE energy= -0.3271873875 + DE(Corr)= -0.32718702 E(CORR)= -472.65970572 Delta=-1.84D-06 + NORM(A)= 0.10621055D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 120 NAA= 66 NBB= 45. + Norm of the A-vectors is 3.2358913D-05 conv= 1.00D-05. + RLE energy= -0.3271871798 + DE(Corr)= -0.32718700 E(CORR)= -472.65970569 Delta= 2.65D-08 + NORM(A)= 0.10621058D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 120 NAA= 66 NBB= 45. + Norm of the A-vectors is 1.1848374D-05 conv= 1.00D-05. + RLE energy= -0.3271873446 + DE(Corr)= -0.32718736 E(CORR)= -472.65970605 Delta=-3.64D-07 + NORM(A)= 0.10621059D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 352 + NAB= 120 NAA= 66 NBB= 45. + Norm of the A-vectors is 4.3131592D-06 conv= 1.00D-05. + RLE energy= -0.3271873515 + DE(Corr)= -0.32718732 E(CORR)= -472.65970601 Delta= 3.96D-08 + NORM(A)= 0.10621061D+01 + CI/CC converged in 13 iterations to DelEn= 3.96D-08 Conv= 1.00D-07 ErrA1= 4.31D-06 Conv= 1.00D-05 + Largest amplitude= 8.93D-02 + Time for triples= 6.16 seconds. + T4(CCSD)= -0.11444023D-01 + T5(CCSD)= 0.61285657D-03 + CCSD(T)= -0.47267053718D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:56:45 2019, MaxMem= 33554432 cpu: 11.6 + (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) 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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 Wed Mar 27 13:56:45 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\O1S1(3)\LOOS\27-Mar-201 + 9\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2 + \\0,3\O\S,1,1.49681906\\Version=ES64L-G09RevD.01\State=3-SG\HF=-472.33 + 25187\MP2=-472.6604401\MP3=-472.6520331\PUHF=-472.3325187\PMP2-0=-472. + 6604401\MP4SDQ=-472.6627365\CCSD=-472.659706\CCSD(T)=-472.6705372\RMSD + =8.267e-09\PG=C*V [C*(O1S1)]\\@ + + + 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 14.5 seconds. + File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:56:45 2019. diff --git a/G09/Molecules/vdz/small_core/SO.xyz b/G09/Molecules/vdz/small_core/SO.xyz new file mode 100644 index 0000000..a33a9f8 --- /dev/null +++ b/G09/Molecules/vdz/small_core/SO.xyz @@ -0,0 +1,5 @@ +0,3 +O +S,1,OS + +OS=1.49681906 diff --git a/G09/Molecules/vdz/small_core/SO2.inp b/G09/Molecules/vdz/small_core/SO2.inp new file mode 100644 index 0000000..83564c4 --- /dev/null +++ b/G09/Molecules/vdz/small_core/SO2.inp @@ -0,0 +1,11 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) 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/small_core/SO2.out b/G09/Molecules/vdz/small_core/SO2.out new file mode 100644 index 0000000..504c419 --- /dev/null +++ b/G09/Molecules/vdz/small_core/SO2.out @@ -0,0 +1,2155 @@ + 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/41747/Gau-2884.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2885. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:56:45 2019, MaxMem= 0 cpu: 0.1 + (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 13:56:46 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 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 13:56:46 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: 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 Wed Mar 27 13:56:46 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. + 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 Wed Mar 27 13:56:46 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 13:56:46 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= -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 Wed Mar 27 13:56:47 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=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 Wed Mar 27 13:56:47 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= 1.41D-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 7.25D-06 + Largest core mixing into a valence orbital is 5.75D-06 + Largest valence mixing into a core orbital is 7.25D-06 + Largest core mixing into a valence orbital is 5.75D-06 + Range of M.O.s used for correlation: 2 46 + NBasis= 46 NAE= 16 NBE= 16 NFC= 1 NFV= 0 + NROrb= 45 NOA= 15 NOB= 15 NVA= 30 NVB= 30 + Singles contribution to E2= -0.2636385660D-15 + Leave Link 801 at Wed Mar 27 13:56:48 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= 15 LenV= 33326462 + LASXX= 128249 LTotXX= 128249 LenRXX= 283068 + LTotAB= 154819 MaxLAS= 526500 LenRXY= 0 + NonZer= 411317 LenScr= 1179648 LnRSAI= 526500 + LnScr1= 1441792 LExtra= 0 Total= 3431008 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 15. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 15 LenV= 33326462 + LASXX= 128249 LTotXX= 128249 LenRXX= 196922 + LTotAB= 68673 MaxLAS= 526500 LenRXY= 0 + NonZer= 325171 LenScr= 917504 LnRSAI= 526500 + LnScr1= 1441792 LExtra= 0 Total= 3082718 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 15. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2455674410D-01 E2= -0.7465364319D-01 + alpha-beta T2 = 0.1259733623D+00 E2= -0.3831335588D+00 + beta-beta T2 = 0.2455674410D-01 E2= -0.7465364319D-01 + ANorm= 0.1084014230D+01 + E2 = -0.5324408452D+00 EUMP2 = -0.54771105780822D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.54717861696D+03 E(PMP2)= -0.54771105781D+03 + Leave Link 804 at Wed Mar 27 13:56:49 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=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= 660 + NAB= 225 NAA= 105 NBB= 105. + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + MP4(R+Q)= -0.70070652D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.7269180D-01 conv= 1.00D-05. + RLE energy= -0.5216072979 + E3= 0.18065620D-01 EROMP3= -0.54769299219D+03 + E4(SDQ)= -0.18214077D-01 ROMP4(SDQ)= -0.54771120626D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.52138229 E(Corr)= -547.69999925 + NORM(A)= 0.10789466D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 9.2064132D-01 conv= 1.00D-05. + RLE energy= -0.5148358366 + DE(Corr)= -0.50369442 E(CORR)= -547.68231138 Delta= 1.77D-02 + NORM(A)= 0.10765640D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 5.4400804D-01 conv= 1.00D-05. + RLE energy= -0.5233142238 + DE(Corr)= -0.51301981 E(CORR)= -547.69163677 Delta=-9.33D-03 + NORM(A)= 0.10806174D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 5.3512040D-01 conv= 1.00D-05. + RLE energy= -0.5288664857 + DE(Corr)= -0.51315306 E(CORR)= -547.69177002 Delta=-1.33D-04 + NORM(A)= 0.10977492D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 2.8172021D-01 conv= 1.00D-05. + RLE energy= -0.5280175260 + DE(Corr)= -0.53482122 E(CORR)= -547.71343818 Delta=-2.17D-02 + NORM(A)= 0.10913694D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 4.8069139D-02 conv= 1.00D-05. + RLE energy= -0.5279440585 + DE(Corr)= -0.52668688 E(CORR)= -547.70530385 Delta= 8.13D-03 + NORM(A)= 0.10926139D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 5.2616640D-03 conv= 1.00D-05. + RLE energy= -0.5279950258 + DE(Corr)= -0.52800694 E(CORR)= -547.70662390 Delta=-1.32D-03 + NORM(A)= 0.10927456D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 1.5725888D-03 conv= 1.00D-05. + RLE energy= -0.5279998201 + DE(Corr)= -0.52799797 E(CORR)= -547.70661494 Delta= 8.96D-06 + NORM(A)= 0.10927528D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 5.8467629D-04 conv= 1.00D-05. + RLE energy= -0.5279957088 + DE(Corr)= -0.52799179 E(CORR)= -547.70660876 Delta= 6.18D-06 + NORM(A)= 0.10927542D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 1.5905013D-04 conv= 1.00D-05. + RLE energy= -0.5279956511 + DE(Corr)= -0.52799716 E(CORR)= -547.70661412 Delta=-5.36D-06 + NORM(A)= 0.10927524D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 8.0713140D-05 conv= 1.00D-05. + RLE energy= -0.5279954109 + DE(Corr)= -0.52799515 E(CORR)= -547.70661211 Delta= 2.01D-06 + NORM(A)= 0.10927525D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 3.0091954D-05 conv= 1.00D-05. + RLE energy= -0.5279959280 + DE(Corr)= -0.52799596 E(CORR)= -547.70661293 Delta=-8.15D-07 + NORM(A)= 0.10927528D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 1.0662738D-05 conv= 1.00D-05. + RLE energy= -0.5279958794 + DE(Corr)= -0.52799581 E(CORR)= -547.70661277 Delta= 1.53D-07 + NORM(A)= 0.10927530D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 5.7531928D-06 conv= 1.00D-05. + RLE energy= -0.5279959727 + DE(Corr)= -0.52799595 E(CORR)= -547.70661292 Delta=-1.44D-07 + NORM(A)= 0.10927532D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 2.1912264D-06 conv= 1.00D-05. + RLE energy= -0.5279959837 + DE(Corr)= -0.52799596 E(CORR)= -547.70661293 Delta=-7.49D-09 + NORM(A)= 0.10927533D+01 + CI/CC converged in 15 iterations to DelEn=-7.49D-09 Conv= 1.00D-07 ErrA1= 2.19D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 15 15 17 17 -0.109473D+00 + Largest amplitude= 1.09D-01 + Time for triples= 59.49 seconds. + T4(CCSD)= -0.23724565D-01 + T5(CCSD)= 0.26175183D-02 + CCSD(T)= -0.54772771997D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:59:25 2019, MaxMem= 33554432 cpu: 84.9 + (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) (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 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0.00091 0.00000 + 30 6D-1 0.00607 0.00304 0.00304 0.00000 + 31 6D+2 0.00496 0.00248 0.00248 0.00000 + 32 6D-2 0.00510 0.00255 0.00255 0.00000 + 33 3 O 1S 1.99902 0.99951 0.99951 0.00000 + 34 2S 0.86790 0.43395 0.43395 0.00000 + 35 3S 0.97904 0.48952 0.48952 0.00000 + 36 4PX 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 Wed Mar 27 13:59:25 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\O2S1\LOOS\27-Mar-2019\0 + \\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\0 + ,1\S\O,1,1.44255426\O,1,1.44255426,2,119.22404594\\Version=ES64L-G09Re + vD.01\State=1-A1\HF=-547.178617\MP2=-547.7110578\MP3=-547.6929922\PUHF + =-547.178617\PMP2-0=-547.7110578\MP4SDQ=-547.7112063\CCSD=-547.7066129 + \CCSD(T)=-547.72772\RMSD=2.958e-09\PG=C02V [C2(S1),SGV(O2)]\\@ + + + BE LIKE A POSTAGE STAMP. STICK TO ONE THING UNTIL + YOU GET THERE -- JOSH BILLINGS + Job cpu time: 0 days 0 hours 1 minutes 28.0 seconds. + File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:59:26 2019. diff --git a/G09/Molecules/vdz/small_core/SO2.xyz b/G09/Molecules/vdz/small_core/SO2.xyz new file mode 100644 index 0000000..871d47f --- /dev/null +++ b/G09/Molecules/vdz/small_core/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/small_core/Si2.inp b/G09/Molecules/vdz/small_core/Si2.inp new file mode 100644 index 0000000..cbeec5a --- /dev/null +++ b/G09/Molecules/vdz/small_core/Si2.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint + +G2 + +0,3 +Si +Si,1,R + +R=2.27042797 diff --git a/G09/Molecules/vdz/small_core/Si2.out b/G09/Molecules/vdz/small_core/Si2.out new file mode 100644 index 0000000..0344c4e --- /dev/null +++ b/G09/Molecules/vdz/small_core/Si2.out @@ -0,0 +1,1622 @@ + 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/41747/Gau-2891.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2892. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 13:59:26 2019, MaxMem= 0 cpu: 0.1 + (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 13:59:26 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 + 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 13:59:26 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 Wed Mar 27 13:59:26 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 Wed Mar 27 13:59:27 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 13:59:27 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= -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 Wed Mar 27 13:59:27 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=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 Wed Mar 27 13:59:28 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= 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 4.24D-06 + Largest core mixing into a valence orbital is 3.42D-06 + Largest valence mixing into a core orbital is 4.40D-06 + Largest core mixing into a valence orbital is 3.56D-06 + Range of M.O.s used for correlation: 3 36 + NBasis= 36 NAE= 15 NBE= 13 NFC= 2 NFV= 0 + NROrb= 34 NOA= 13 NOB= 11 NVA= 21 NVB= 23 + Singles contribution to E2= -0.1726196798D-02 + Leave Link 801 at Wed Mar 27 13:59:28 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= 13 LenV= 33337709 + LASXX= 22771 LTotXX= 22771 LenRXX= 52205 + LTotAB= 29434 MaxLAS= 188734 LenRXY= 0 + NonZer= 74976 LenScr= 720896 LnRSAI= 188734 + LnScr1= 720896 LExtra= 0 Total= 1682731 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 13. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 11 LenV= 33337709 + LASXX= 20846 LTotXX= 20846 LenRXX= 30788 + LTotAB= 9942 MaxLAS= 159698 LenRXY= 0 + NonZer= 51634 LenScr= 720896 LnRSAI= 159698 + LnScr1= 720896 LExtra= 0 Total= 1632278 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 11. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2292762666D-01 E2= -0.2884413046D-01 + alpha-beta T2 = 0.6906235817D-01 E2= -0.1067171898D+00 + beta-beta T2 = 0.3060252594D-02 E2= -0.6226966829D-02 + ANorm= 0.1047394919D+01 + E2 = -0.1435144839D+00 EUMP2 = -0.57789983406813D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.57775631958D+03 E(PMP2)= -0.57789983407D+03 + Leave Link 804 at Wed Mar 27 13:59:29 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=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= 420 + NAB= 143 NAA= 78 NBB= 55. + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 143 NAA= 78 NBB= 55. + MP4(R+Q)= 0.31694516D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.1790714D-02 conv= 1.00D-05. + RLE energy= -0.1384395769 + E3= -0.26454332D-01 EROMP3= -0.57792628840D+03 + E4(SDQ)= -0.41900185D-02 ROMP4(SDQ)= -0.57793047842D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.13825047 E(Corr)= -577.89457006 + NORM(A)= 0.10434508D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 143 NAA= 78 NBB= 55. + Norm of the A-vectors is 3.8406402D-01 conv= 1.00D-05. + RLE energy= -0.1446126374 + DE(Corr)= -0.16399011 E(CORR)= -577.92030969 Delta=-2.57D-02 + NORM(A)= 0.10479348D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 143 NAA= 78 NBB= 55. + Norm of the A-vectors is 3.1829115D-01 conv= 1.00D-05. + RLE energy= -0.1603442512 + DE(Corr)= -0.16566329 E(CORR)= -577.92198287 Delta=-1.67D-03 + NORM(A)= 0.10618664D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 143 NAA= 78 NBB= 55. + Norm of the A-vectors is 1.5430102D-01 conv= 1.00D-05. + RLE energy= -0.1739124361 + DE(Corr)= -0.17015589 E(CORR)= -577.92647547 Delta=-4.49D-03 + NORM(A)= 0.10771336D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 143 NAA= 78 NBB= 55. + Norm of the A-vectors is 8.7727666D-03 conv= 1.00D-05. + RLE energy= -0.1750944930 + DE(Corr)= -0.17414732 E(CORR)= -577.93046690 Delta=-3.99D-03 + NORM(A)= 0.10786712D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 143 NAA= 78 NBB= 55. + Norm of the A-vectors is 9.5696652D-03 conv= 1.00D-05. + RLE energy= -0.1742279703 + DE(Corr)= -0.17447759 E(CORR)= -577.93079718 Delta=-3.30D-04 + NORM(A)= 0.10776716D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 143 NAA= 78 NBB= 55. + Norm of the A-vectors is 9.0726209D-04 conv= 1.00D-05. + RLE energy= -0.1742669449 + DE(Corr)= -0.17424696 E(CORR)= -577.93056655 Delta= 2.31D-04 + NORM(A)= 0.10777370D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 143 NAA= 78 NBB= 55. + Norm of the A-vectors is 2.9661576D-04 conv= 1.00D-05. + RLE energy= -0.1742563674 + DE(Corr)= -0.17425947 E(CORR)= -577.93057905 Delta=-1.25D-05 + NORM(A)= 0.10777232D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 143 NAA= 78 NBB= 55. + Norm of the A-vectors is 8.6238254D-05 conv= 1.00D-05. + RLE energy= -0.1742556582 + DE(Corr)= -0.17425587 E(CORR)= -577.93057545 Delta= 3.60D-06 + NORM(A)= 0.10777227D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 143 NAA= 78 NBB= 55. + Norm of the A-vectors is 3.3632299D-05 conv= 1.00D-05. + RLE energy= -0.1742556907 + DE(Corr)= -0.17425571 E(CORR)= -577.93057530 Delta= 1.59D-07 + NORM(A)= 0.10777226D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 143 NAA= 78 NBB= 55. + Norm of the A-vectors is 1.2019975D-05 conv= 1.00D-05. + RLE energy= -0.1742557800 + DE(Corr)= -0.17425569 E(CORR)= -577.93057528 Delta= 1.69D-08 + NORM(A)= 0.10777229D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 420 + NAB= 143 NAA= 78 NBB= 55. + Norm of the A-vectors is 3.5273124D-06 conv= 1.00D-05. + RLE energy= -0.1742557570 + DE(Corr)= -0.17425576 E(CORR)= -577.93057535 Delta=-6.73D-08 + NORM(A)= 0.10777229D+01 + CI/CC converged in 12 iterations to DelEn=-6.73D-08 Conv= 1.00D-07 ErrA1= 3.53D-06 Conv= 1.00D-05 + Largest amplitude= 9.58D-02 + Time for triples= 48.03 seconds. + T4(CCSD)= -0.79756391D-02 + T5(CCSD)= 0.76219530D-04 + CCSD(T)= -0.57793847477D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 14:01:36 2019, MaxMem= 33554432 cpu: 61.8 + (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) (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 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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 Si 1S 0.00000 0.00000 0.00000 -0.00005 0.00000 + 20 2S 0.00000 0.00000 0.00000 0.00155 0.00000 + 21 3S 0.00000 0.00000 -0.00276 -0.01630 0.00000 + 22 4S -0.00005 0.00155 -0.01630 -0.00658 0.00000 + 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 -0.00056 0.00040 0.00000 + 26 6PX 0.00000 0.00000 0.00000 0.00000 -0.00011 + 27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 6PZ 0.00002 -0.00091 0.02049 -0.01274 0.00000 + 29 7PX 0.00000 0.00000 0.00000 0.00000 -0.00087 + 30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 7PZ 0.00007 -0.00132 0.02329 -0.04612 0.00000 + 32 8D 0 0.00003 -0.00097 0.00814 0.00105 0.00000 + 33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00016 + 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 + 6 5PY 1.99625 + 7 5PZ 0.00000 2.04401 + 8 6PX 0.00000 0.00000 0.09875 + 9 6PY -0.00103 0.00000 0.00000 0.09875 + 10 6PZ 0.00000 -0.03308 0.00000 0.00000 0.34228 + 11 7PX 0.00000 0.00000 0.07252 0.00000 0.00000 + 12 7PY -0.00464 0.00000 0.00000 0.07252 0.00000 + 13 7PZ 0.00000 -0.00989 0.00000 0.00000 0.17522 + 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 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00002 + 20 2S 0.00000 0.00000 0.00000 0.00000 -0.00091 + 21 3S 0.00000 -0.00056 0.00000 0.00000 0.02049 + 22 4S 0.00000 0.00040 0.00000 0.00000 -0.01274 + 23 5PX 0.00000 0.00000 -0.00011 0.00000 0.00000 + 24 5PY 0.00000 0.00000 0.00000 -0.00011 0.00000 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00267 + 26 6PX 0.00000 0.00000 0.00607 0.00000 0.00000 + 27 6PY -0.00011 0.00000 0.00000 0.00607 0.00000 + 28 6PZ 0.00000 -0.00267 0.00000 0.00000 0.07895 + 29 7PX 0.00000 0.00000 0.02082 0.00000 0.00000 + 30 7PY -0.00087 0.00000 0.00000 0.02082 0.00000 + 31 7PZ 0.00000 -0.00358 0.00000 0.00000 0.06211 + 32 8D 0 0.00000 -0.00103 0.00000 0.00000 0.01385 + 33 8D+1 0.00000 0.00000 0.00450 0.00000 0.00000 + 34 8D-1 -0.00016 0.00000 0.00000 0.00450 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 0.13347 + 12 7PY 0.00000 0.13347 + 13 7PZ 0.00000 0.00000 0.22970 + 14 8D 0 0.00000 0.00000 0.00000 0.00929 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00759 + 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 0.00000 0.00000 0.00007 0.00003 0.00000 + 20 2S 0.00000 0.00000 -0.00132 -0.00097 0.00000 + 21 3S 0.00000 0.00000 0.02329 0.00814 0.00000 + 22 4S 0.00000 0.00000 -0.04612 0.00105 0.00000 + 23 5PX -0.00087 0.00000 0.00000 0.00000 -0.00016 + 24 5PY 0.00000 -0.00087 0.00000 0.00000 0.00000 + 25 5PZ 0.00000 0.00000 -0.00358 -0.00103 0.00000 + 26 6PX 0.02082 0.00000 0.00000 0.00000 0.00450 + 27 6PY 0.00000 0.02082 0.00000 0.00000 0.00000 + 28 6PZ 0.00000 0.00000 0.06211 0.01385 0.00000 + 29 7PX 0.05954 0.00000 0.00000 0.00000 0.00691 + 30 7PY 0.00000 0.05954 0.00000 0.00000 0.00000 + 31 7PZ 0.00000 0.00000 0.05203 0.00185 0.00000 + 32 8D 0 0.00000 0.00000 0.00185 0.00177 0.00000 + 33 8D+1 0.00691 0.00000 0.00000 0.00000 0.00245 + 34 8D-1 0.00000 0.00691 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 0.00759 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 Si 1S 0.00000 0.00000 0.00000 2.15239 + 20 2S 0.00000 0.00000 0.00000 -0.15352 2.27875 + 21 3S 0.00000 0.00000 0.00000 -0.00152 -0.03943 + 22 4S 0.00000 0.00000 0.00000 0.00264 -0.08144 + 23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 5PY -0.00016 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 0.00450 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 0.00691 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 0.00245 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 0.52500 + 22 4S 0.44016 0.60371 + 23 5PX 0.00000 0.00000 1.99625 + 24 5PY 0.00000 0.00000 0.00000 1.99625 + 25 5PZ 0.00000 0.00000 0.00000 0.00000 2.04401 + 26 6PX 0.00000 0.00000 -0.00103 0.00000 0.00000 + 27 6PY 0.00000 0.00000 0.00000 -0.00103 0.00000 + 28 6PZ 0.00000 0.00000 0.00000 0.00000 -0.03308 + 29 7PX 0.00000 0.00000 -0.00464 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 Wed Mar 27 14:01:36 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\Si2(3)\LOOS\27-Mar-2019 + \0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\ + \0,3\Si\Si,1,2.27042797\\Version=ES64L-G09RevD.01\State=3-SGG\HF=-577. + 7563196\MP2=-577.8998341\MP3=-577.9262884\PUHF=-577.7563196\PMP2-0=-57 + 7.8998341\MP4SDQ=-577.9304784\CCSD=-577.9305753\CCSD(T)=-577.9384748\R + MSD=5.245e-09\PG=D*H [C*(Si1.Si1)]\\@ + + + At the touch of love, everyone becomves a poet. + -- Plato + Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. + File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 14:01:37 2019. diff --git a/G09/Molecules/vdz/small_core/Si2.xyz b/G09/Molecules/vdz/small_core/Si2.xyz new file mode 100644 index 0000000..dda436d --- /dev/null +++ b/G09/Molecules/vdz/small_core/Si2.xyz @@ -0,0 +1,5 @@ +0,3 +Si +Si,1,R + +R=2.27042797 diff --git a/G09/Molecules/vdz/small_core/Si2H6.inp b/G09/Molecules/vdz/small_core/Si2H6.inp new file mode 100644 index 0000000..cb1f8ec --- /dev/null +++ b/G09/Molecules/vdz/small_core/Si2H6.inp @@ -0,0 +1,17 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) 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/small_core/Si2H6.out b/G09/Molecules/vdz/small_core/Si2H6.out new file mode 100644 index 0000000..5f28e06 --- /dev/null +++ b/G09/Molecules/vdz/small_core/Si2H6.out @@ -0,0 +1,3460 @@ + 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/41747/Gau-2948.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2949. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 14:01:37 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 14:01:37 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 + 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 14:01:37 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: 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 Wed Mar 27 14:01:37 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= 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 Wed Mar 27 14:01:38 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 14:01:38 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= -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 Wed Mar 27 14:01:38 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=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 Wed Mar 27 14:01:39 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 = 0.0000 = 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 4.14D-06 + Largest core mixing into a valence orbital is 3.34D-06 + Largest valence mixing into a core orbital is 4.14D-06 + Largest core mixing into a valence orbital is 3.34D-06 + Range of M.O.s used for correlation: 3 66 + NBasis= 66 NAE= 17 NBE= 17 NFC= 2 NFV= 0 + NROrb= 64 NOA= 15 NOB= 15 NVA= 49 NVB= 49 + Singles contribution to E2= -0.4964520305D-16 + Leave Link 801 at Wed Mar 27 14:01:40 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= 15 LenV= 33257800 + LASXX= 406966 LTotXX= 406966 LenRXX= 858812 + LTotAB= 451846 MaxLAS= 926400 LenRXY= 0 + NonZer= 1265778 LenScr= 2359296 LnRSAI= 926400 + LnScr1= 1966080 LExtra= 0 Total= 6110588 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 15. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 15 LenV= 33257800 + LASXX= 406966 LTotXX= 406966 LenRXX= 672249 + LTotAB= 265283 MaxLAS= 926400 LenRXY= 0 + NonZer= 1079215 LenScr= 2162688 LnRSAI= 926400 + LnScr1= 1966080 LExtra= 0 Total= 5727417 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 15. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.8071480062D-02 E2= -0.1662298933D-01 + alpha-beta T2 = 0.8391601145D-01 E2= -0.1953252691D+00 + beta-beta T2 = 0.8071480062D-02 E2= -0.1662298933D-01 + ANorm= 0.1048836961D+01 + E2 = -0.2285712477D+00 EUMP2 = -0.58156764532484D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.58133907408D+03 E(PMP2)= -0.58156764532D+03 + Leave Link 804 at Wed Mar 27 14:01:42 2019, MaxMem= 33554432 cpu: 1.9 + (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=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= 660 + NAB= 225 NAA= 105 NBB= 105. + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + MP4(R+Q)= 0.46356223D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.9689491D-02 conv= 1.00D-05. + RLE energy= -0.2241985907 + E3= -0.41898284D-01 EROMP3= -0.58160954361D+03 + E4(SDQ)= -0.77537354D-02 ROMP4(SDQ)= -0.58161729734D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.22411331 E(Corr)= -581.56318739 + NORM(A)= 0.10466611D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 6.0130456D-01 conv= 1.00D-05. + RLE energy= -0.2338490957 + DE(Corr)= -0.26533109 E(CORR)= -581.60440517 Delta=-4.12D-02 + NORM(A)= 0.10510049D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 4.9761183D-01 conv= 1.00D-05. + RLE energy= -0.2519853299 + DE(Corr)= -0.26771131 E(CORR)= -581.60678538 Delta=-2.38D-03 + NORM(A)= 0.10604596D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 3.0510375D-01 conv= 1.00D-05. + RLE energy= -0.2722373647 + DE(Corr)= -0.27238369 E(CORR)= -581.61145777 Delta=-4.67D-03 + NORM(A)= 0.10729398D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 8.0651867D-02 conv= 1.00D-05. + RLE energy= -0.2806171526 + DE(Corr)= -0.27770627 E(CORR)= -581.61678035 Delta=-5.32D-03 + NORM(A)= 0.10786394D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 1.1690861D-02 conv= 1.00D-05. + RLE energy= -0.2795438379 + DE(Corr)= -0.27982791 E(CORR)= -581.61890199 Delta=-2.12D-03 + NORM(A)= 0.10779278D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 8.2217078D-04 conv= 1.00D-05. + RLE energy= -0.2795631172 + DE(Corr)= -0.27955868 E(CORR)= -581.61863276 Delta= 2.69D-04 + NORM(A)= 0.10779502D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 2.3126889D-04 conv= 1.00D-05. + RLE energy= -0.2795658825 + DE(Corr)= -0.27956489 E(CORR)= -581.61863897 Delta=-6.21D-06 + NORM(A)= 0.10779526D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 6.4455746D-05 conv= 1.00D-05. + RLE energy= -0.2795648448 + DE(Corr)= -0.27956515 E(CORR)= -581.61863922 Delta=-2.54D-07 + NORM(A)= 0.10779517D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 1.5729820D-05 conv= 1.00D-05. + RLE energy= -0.2795649186 + DE(Corr)= -0.27956492 E(CORR)= -581.61863900 Delta= 2.24D-07 + NORM(A)= 0.10779517D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 660 + NAB= 225 NAA= 105 NBB= 105. + Norm of the A-vectors is 5.4942165D-06 conv= 1.00D-05. + RLE energy= -0.2795648847 + DE(Corr)= -0.27956490 E(CORR)= -581.61863898 Delta= 2.25D-08 + NORM(A)= 0.10779517D+01 + CI/CC converged in 11 iterations to DelEn= 2.25D-08 Conv= 1.00D-07 ErrA1= 5.49D-06 Conv= 1.00D-05 + Largest amplitude= 3.67D-02 + Time for triples= 167.37 seconds. + T4(CCSD)= -0.65941228D-02 + T5(CCSD)= 0.14856081D-03 + CCSD(T)= -0.58162508454D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 14:08:38 2019, MaxMem= 33554432 cpu: 201.4 + (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) (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 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-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 Wed Mar 27 14:08:38 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\H6Si2\LOOS\27-Mar-2019\ + 0\\#p ROCCSD(T,FreezeInnerNobleGasCore) 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,2,1.48 + 548901,1,110.49912192,3,180.,0\H,2,1.48548901,1,110.49912192,6,120.,0\ + H,2,1.48548901,1,110.49912192,6,-120.,0\\Version=ES64L-G09RevD.01\Stat + e=1-A1G\HF=-581.3390741\MP2=-581.5676453\MP3=-581.6095436\PUHF=-581.33 + 90741\PMP2-0=-581.5676453\MP4SDQ=-581.6172973\CCSD=-581.618639\CCSD(T) + =-581.6250845\RMSD=4.649e-09\PG=D03D [C3(Si1.Si1),3SGD(H2)]\\@ + + + "IF I COULD JUST GET IT ON PAPER" + LIFE AND INK, THEY RUN OUT AT THE SAME TIME, + OR SO SAID MY OLD FRIEND THE SQUID. + -- JIMMY BUFFETT, 1981 + Job cpu time: 0 days 0 hours 3 minutes 26.3 seconds. + File lengths (MBytes): RWF= 123 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 14:08:38 2019. diff --git a/G09/Molecules/vdz/small_core/Si2H6.xyz b/G09/Molecules/vdz/small_core/Si2H6.xyz new file mode 100644 index 0000000..274aac7 --- /dev/null +++ b/G09/Molecules/vdz/small_core/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/small_core/SiH2_1A1.inp b/G09/Molecules/vdz/small_core/SiH2_1A1.inp new file mode 100644 index 0000000..bcbebe9 --- /dev/null +++ b/G09/Molecules/vdz/small_core/SiH2_1A1.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) 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/small_core/SiH2_1A1.out b/G09/Molecules/vdz/small_core/SiH2_1A1.out new file mode 100644 index 0000000..06e2768 --- /dev/null +++ b/G09/Molecules/vdz/small_core/SiH2_1A1.out @@ -0,0 +1,1268 @@ + 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/41747/Gau-2967.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2968. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 14:08:38 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 14:08:38 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 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 14:08:38 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 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 Wed Mar 27 14:08:38 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. + 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 Wed Mar 27 14:08:39 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 14:08:39 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= -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 Wed Mar 27 14:08:39 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=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 Wed Mar 27 14:08:39 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 4.28D-06 + Largest core mixing into a valence orbital is 3.41D-06 + Largest valence mixing into a core orbital is 4.28D-06 + Largest core mixing into a valence orbital is 3.41D-06 + Range of M.O.s used for correlation: 2 28 + NBasis= 28 NAE= 8 NBE= 8 NFC= 1 NFV= 0 + NROrb= 27 NOA= 7 NOB= 7 NVA= 20 NVB= 20 + Singles contribution to E2= -0.2882885346D-16 + Leave Link 801 at Wed Mar 27 14:08:40 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= 4 MOrb= 7 LenV= 33361454 + LASXX= 14159 LTotXX= 14159 LenRXX= 31611 + LTotAB= 17452 MaxLAS= 65205 LenRXY= 0 + NonZer= 45770 LenScr= 720896 LnRSAI= 65205 + LnScr1= 720896 LExtra= 0 Total= 1538608 + 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= 33361454 + LASXX= 14159 LTotXX= 14159 LenRXX= 23667 + LTotAB= 9508 MaxLAS= 65205 LenRXY= 0 + NonZer= 37826 LenScr= 720896 LnRSAI= 65205 + LnScr1= 720896 LExtra= 0 Total= 1530664 + 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 = 0.2650078473D-02 E2= -0.5568812651D-02 + alpha-beta T2 = 0.4226801364D-01 E2= -0.8350859994D-01 + beta-beta T2 = 0.2650078473D-02 E2= -0.5568812651D-02 + ANorm= 0.1023507777D+01 + E2 = -0.9464622524D-01 EUMP2 = -0.29011299665126D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.29001835043D+03 E(PMP2)= -0.29011299665D+03 + Leave Link 804 at Wed Mar 27 14:08:40 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=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= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.23035781D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.1034552D-02 conv= 1.00D-05. + RLE energy= -0.0927230736 + E3= -0.21072741D-01 EROMP3= -0.29013406939D+03 + E4(SDQ)= -0.50642839D-02 ROMP4(SDQ)= -0.29013913368D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.92683186E-01 E(Corr)= -290.11103361 + NORM(A)= 0.10223514D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.1133054D-01 conv= 1.00D-05. + RLE energy= -0.0954309816 + DE(Corr)= -0.11333122 E(CORR)= -290.13168165 Delta=-2.06D-02 + NORM(A)= 0.10238954D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.9262327D-01 conv= 1.00D-05. + RLE energy= -0.1061827023 + DE(Corr)= -0.11410315 E(CORR)= -290.13245358 Delta=-7.72D-04 + NORM(A)= 0.10313986D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.1933184D-01 conv= 1.00D-05. + RLE energy= -0.1143037256 + DE(Corr)= -0.11742180 E(CORR)= -290.13577223 Delta=-3.32D-03 + NORM(A)= 0.10389504D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 6.0227872D-02 conv= 1.00D-05. + RLE energy= -0.1244775370 + DE(Corr)= -0.12011294 E(CORR)= -290.13846337 Delta=-2.69D-03 + NORM(A)= 0.10497616D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.2841924D-02 conv= 1.00D-05. + RLE energy= -0.1226345173 + DE(Corr)= -0.12325835 E(CORR)= -290.14160878 Delta=-3.15D-03 + NORM(A)= 0.10476852D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 9.2947372D-04 conv= 1.00D-05. + RLE energy= -0.1227248496 + DE(Corr)= -0.12268464 E(CORR)= -290.14103507 Delta= 5.74D-04 + NORM(A)= 0.10478573D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.2506963D-04 conv= 1.00D-05. + RLE energy= -0.1227243533 + DE(Corr)= -0.12272056 E(CORR)= -290.14107099 Delta=-3.59D-05 + NORM(A)= 0.10478697D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.2997318D-04 conv= 1.00D-05. + RLE energy= -0.1227199738 + DE(Corr)= -0.12272220 E(CORR)= -290.14107263 Delta=-1.64D-06 + NORM(A)= 0.10478597D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.8441514D-05 conv= 1.00D-05. + RLE energy= -0.1227194612 + DE(Corr)= -0.12271978 E(CORR)= -290.14107021 Delta= 2.42D-06 + NORM(A)= 0.10478580D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.3303531D-06 conv= 1.00D-05. + RLE energy= -0.1227195491 + DE(Corr)= -0.12271952 E(CORR)= -290.14106995 Delta= 2.61D-07 + NORM(A)= 0.10478580D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.2855270D-06 conv= 1.00D-05. + RLE energy= -0.1227195520 + DE(Corr)= -0.12271954 E(CORR)= -290.14106997 Delta=-2.05D-08 + NORM(A)= 0.10478581D+01 + CI/CC converged in 12 iterations to DelEn=-2.05D-08 Conv= 1.00D-07 ErrA1= 2.29D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 8 8 9 9 -0.105307D+00 + Largest amplitude= 1.05D-01 + Time for triples= 19.89 seconds. + T4(CCSD)= -0.25145624D-02 + T5(CCSD)= 0.49078947D-04 + CCSD(T)= -0.29014353545D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 14:09:23 2019, MaxMem= 33554432 cpu: 25.2 + (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 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+ 4 4S 0.03460 -0.14299 0.24056 0.29329 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.98772 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00285 0.01231 -0.02338 -0.06071 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.02128 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00761 -0.03344 0.05861 0.14957 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00357 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00935 -0.03969 0.08103 0.15043 0.00000 + 14 8D 0 -0.00020 0.00104 -0.00205 -0.01004 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00033 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 -0.00032 0.00067 0.01210 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00694 -0.02660 0.05034 -0.01468 0.00000 + 20 2S -0.00107 0.00569 -0.00228 -0.04415 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00020 + 22 3PY -0.00061 0.00252 -0.00428 -0.00117 0.00000 + 23 3PZ 0.00081 -0.00336 0.00586 0.00399 0.00000 + 24 3 H 1S 0.00694 -0.02660 0.05034 -0.01468 0.00000 + 25 2S -0.00107 0.00569 -0.00228 -0.04415 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00020 + 27 3PY 0.00061 -0.00252 0.00428 0.00117 0.00000 + 28 3PZ 0.00081 -0.00336 0.00586 0.00399 0.00000 + 6 7 8 9 10 + 6 5PY 1.01261 + 7 5PZ 0.00000 1.02167 + 8 6PX 0.00000 0.00000 0.00046 + 9 6PY -0.03269 0.00000 0.00000 0.11173 + 10 6PZ 0.00000 -0.05431 0.00000 0.00000 0.16147 + 11 7PX 0.00000 0.00000 -0.00008 0.00000 0.00000 + 12 7PY -0.02863 0.00000 0.00000 0.05650 0.00000 + 13 7PZ 0.00000 -0.06128 0.00000 0.00000 0.13333 + 14 8D 0 0.00000 0.00565 0.00000 0.00000 -0.01333 + 15 8D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 + 16 8D-1 0.01599 0.00000 0.00000 -0.03598 0.00000 + 17 8D+2 0.00000 -0.00837 0.00000 0.00000 0.01844 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S -0.04678 0.04115 0.00000 0.10254 -0.08996 + 20 2S -0.03291 0.02944 0.00000 0.07270 -0.06722 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00091 -0.00149 0.00000 -0.00275 0.00381 + 23 3PZ -0.00174 0.00026 0.00000 0.00446 -0.00138 + 24 3 H 1S 0.04678 0.04115 0.00000 -0.10254 -0.08996 + 25 2S 0.03291 0.02944 0.00000 -0.07270 -0.06722 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00091 0.00149 0.00000 -0.00275 -0.00381 + 28 3PZ 0.00174 0.00026 0.00000 -0.00446 -0.00138 + 11 12 13 14 15 + 11 7PX 0.00001 + 12 7PY 0.00000 0.02872 + 13 7PZ 0.00000 0.00000 0.11505 + 14 8D 0 0.00000 0.00000 -0.01062 0.00114 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 -0.01826 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.01440 -0.00160 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 2 H 1S 0.00000 0.05206 -0.06253 0.00847 0.00000 + 20 2S 0.00000 0.03690 -0.05244 0.00583 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00000 -0.00139 0.00233 -0.00038 0.00000 + 23 3PZ 0.00000 0.00226 -0.00023 0.00019 0.00000 + 24 3 H 1S 0.00000 -0.05206 -0.06253 0.00847 0.00000 + 25 2S 0.00000 -0.03690 -0.05244 0.00583 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00000 -0.00139 -0.00233 0.00038 0.00000 + 28 3PZ 0.00000 -0.00226 -0.00023 0.00019 0.00000 + 16 17 18 19 20 + 16 8D-1 0.01162 + 17 8D+2 0.00000 0.00227 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S -0.03311 -0.01252 0.00000 0.17523 + 20 2S -0.02347 -0.00828 0.00000 0.11255 0.07763 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00089 0.00059 0.00000 -0.00674 -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 Wed Mar 27 14:09:24 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\H2Si1\LOOS\27-Mar-2019\ + 0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\ + 0,1\Si\X,1,1.\H,1,1.52561661,2,45.67372696\H,1,1.52561661,2,45.6737269 + 6,3,180.,0\\Version=ES64L-G09RevD.01\State=1-A1\HF=-290.0183504\MP2=-2 + 90.1129967\MP3=-290.1340694\PUHF=-290.0183504\PMP2-0=-290.1129967\MP4S + DQ=-290.1391337\CCSD=-290.14107\CCSD(T)=-290.1435355\RMSD=9.862e-09\PG + =C02V [C2(Si1),SGV(H2)]\\@ + + + 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 0 minutes 27.3 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 14:09:24 2019. diff --git a/G09/Molecules/vdz/small_core/SiH2_1A1.xyz b/G09/Molecules/vdz/small_core/SiH2_1A1.xyz new file mode 100644 index 0000000..28709e2 --- /dev/null +++ b/G09/Molecules/vdz/small_core/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/small_core/SiH2_3B1.inp b/G09/Molecules/vdz/small_core/SiH2_3B1.inp new file mode 100644 index 0000000..7904c04 --- /dev/null +++ b/G09/Molecules/vdz/small_core/SiH2_3B1.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) 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/small_core/SiH2_3B1.out b/G09/Molecules/vdz/small_core/SiH2_3B1.out new file mode 100644 index 0000000..57641fd --- /dev/null +++ b/G09/Molecules/vdz/small_core/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/41747/Gau-2970.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2971. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 14:09:24 2019, MaxMem= 0 cpu: 0.1 + (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 14:09:24 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 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 14:09:24 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: 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 Wed Mar 27 14:09:24 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. + 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 Wed Mar 27 14:09:25 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 14:09:25 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= -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 Wed Mar 27 14:09:25 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=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 Wed Mar 27 14:09:25 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= 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 4.04D-06 + Largest core mixing into a valence orbital is 3.22D-06 + Largest valence mixing into a core orbital is 4.29D-06 + Largest core mixing into a valence orbital is 3.42D-06 + Range of M.O.s used for correlation: 2 28 + NBasis= 28 NAE= 9 NBE= 7 NFC= 1 NFV= 0 + NROrb= 27 NOA= 8 NOB= 6 NVA= 19 NVB= 21 + Singles contribution to E2= -0.1143623653D-02 + Leave Link 801 at Wed Mar 27 14:09:26 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= 4 MOrb= 8 LenV= 33361226 + LASXX= 15360 LTotXX= 15360 LenRXX= 34544 + LTotAB= 19184 MaxLAS= 74520 LenRXY= 0 + NonZer= 49904 LenScr= 720896 LnRSAI= 74520 + LnScr1= 720896 LExtra= 0 Total= 1550856 + 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= 6 LenV= 33361226 + LASXX= 12595 LTotXX= 12595 LenRXX= 20225 + LTotAB= 7630 MaxLAS= 55890 LenRXY= 0 + NonZer= 32820 LenScr= 720896 LnRSAI= 55890 + LnScr1= 720896 LExtra= 0 Total= 1517907 + 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 = 0.6731218184D-02 E2= -0.1223452681D-01 + alpha-beta T2 = 0.2843188936D-01 E2= -0.6470420454D-01 + beta-beta T2 = 0.6254938729D-03 E2= -0.2026364257D-02 + ANorm= 0.1018250839D+01 + E2 = -0.8010871925D-01 EUMP2 = -0.29008986198949D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.29000975327D+03 E(PMP2)= -0.29008986199D+03 + Leave Link 804 at Wed Mar 27 14:09:26 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=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= 140 + NAB= 48 NAA= 28 NBB= 15. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + MP4(R+Q)= 0.18301830D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.5840135D-02 conv= 1.00D-05. + RLE energy= -0.0787019677 + E3= -0.16884559D-01 EROMP3= -0.29010674655D+03 + E4(SDQ)= -0.37030201D-02 ROMP4(SDQ)= -0.29011044957D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.78676344E-01 E(Corr)= -290.08842961 + NORM(A)= 0.10174933D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 1.7962209D-01 conv= 1.00D-05. + RLE energy= -0.0806677335 + DE(Corr)= -0.95271023E-01 E(CORR)= -290.10502429 Delta=-1.66D-02 + NORM(A)= 0.10184866D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 1.6452826D-01 conv= 1.00D-05. + RLE energy= -0.0915599555 + DE(Corr)= -0.95788402E-01 E(CORR)= -290.10554167 Delta=-5.17D-04 + NORM(A)= 0.10250839D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 8.1992107D-02 conv= 1.00D-05. + RLE energy= -0.0953833630 + DE(Corr)= -0.98851990E-01 E(CORR)= -290.10860526 Delta=-3.06D-03 + NORM(A)= 0.10281762D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 5.0636215D-02 conv= 1.00D-05. + RLE energy= -0.1061638390 + DE(Corr)= -0.10005469 E(CORR)= -290.10980796 Delta=-1.20D-03 + NORM(A)= 0.10375383D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 3.3516675D-02 conv= 1.00D-05. + RLE energy= -0.1018013171 + DE(Corr)= -0.10308444 E(CORR)= -290.11283771 Delta=-3.03D-03 + NORM(A)= 0.10335481D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 9.3824390D-04 conv= 1.00D-05. + RLE energy= -0.1019017760 + DE(Corr)= -0.10186664 E(CORR)= -290.11161991 Delta= 1.22D-03 + NORM(A)= 0.10336687D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 1.7555602D-04 conv= 1.00D-05. + RLE energy= -0.1018988332 + DE(Corr)= -0.10190046 E(CORR)= -290.11165373 Delta=-3.38D-05 + NORM(A)= 0.10336678D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 6.1320804D-05 conv= 1.00D-05. + RLE energy= -0.1019007112 + DE(Corr)= -0.10190023 E(CORR)= -290.11165350 Delta= 2.27D-07 + NORM(A)= 0.10336693D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 1.5298537D-05 conv= 1.00D-05. + RLE energy= -0.1019006838 + DE(Corr)= -0.10190070 E(CORR)= -290.11165397 Delta=-4.70D-07 + NORM(A)= 0.10336691D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 6.0892380D-06 conv= 1.00D-05. + RLE energy= -0.1019007199 + DE(Corr)= -0.10190070 E(CORR)= -290.11165397 Delta= 2.90D-09 + NORM(A)= 0.10336692D+01 + CI/CC converged in 11 iterations to DelEn= 2.90D-09 Conv= 1.00D-07 ErrA1= 6.09D-06 Conv= 1.00D-05 + Largest amplitude= 4.46D-02 + Time for triples= 14.70 seconds. + T4(CCSD)= -0.20882332D-02 + T5(CCSD)= 0.48818686D-04 + CCSD(T)= -0.29011369338D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 14:09:59 2019, MaxMem= 33554432 cpu: 18.2 + (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) (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 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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 0.00006 -0.00282 0.04091 0.01698 0.00000 + 20 2S 0.00006 -0.00157 0.01658 -0.02048 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003 + 22 3PY 0.00000 -0.00031 0.00297 0.00090 0.00000 + 23 3PZ 0.00000 -0.00013 0.00119 0.00059 0.00000 + 24 3 H 1S 0.00006 -0.00282 0.04091 0.01698 0.00000 + 25 2S 0.00006 -0.00157 0.01658 -0.02048 0.00000 + 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003 + 27 3PY 0.00000 -0.00031 0.00297 0.00090 0.00000 + 28 3PZ 0.00000 -0.00013 0.00119 0.00059 0.00000 + 6 7 8 9 10 + 6 5PY 2.03117 + 7 5PZ 0.00000 2.01855 + 8 6PX 0.00000 0.00000 0.27962 + 9 6PY -0.02223 0.00000 0.00000 0.23762 + 10 6PZ 0.00000 -0.01697 0.00000 0.00000 0.22709 + 11 7PX 0.00000 0.00000 0.19915 0.00000 0.00000 + 12 7PY -0.00454 0.00000 0.00000 0.06585 0.00000 + 13 7PZ 0.00000 -0.00595 0.00000 0.00000 0.10193 + 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 -0.00318 -0.00105 0.00000 0.07328 0.02500 + 20 2S -0.00230 -0.00097 0.00000 0.04179 0.01898 + 21 3PX 0.00000 0.00000 0.00098 0.00000 0.00000 + 22 3PY -0.00012 -0.00008 0.00000 0.00198 0.00145 + 23 3PZ -0.00009 0.00001 0.00000 0.00168 0.00001 + 24 3 H 1S -0.00318 -0.00105 0.00000 0.07328 0.02500 + 25 2S -0.00230 -0.00097 0.00000 0.04179 0.01898 + 26 3PX 0.00000 0.00000 0.00098 0.00000 0.00000 + 27 3PY -0.00012 -0.00008 0.00000 0.00198 0.00145 + 28 3PZ -0.00009 0.00001 0.00000 0.00168 0.00001 + 11 12 13 14 15 + 11 7PX 0.35282 + 12 7PY 0.00000 0.04552 + 13 7PZ 0.00000 0.00000 0.11575 + 14 8D 0 0.00000 0.00000 0.00000 0.00186 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00214 + 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 0.03711 0.01777 0.00053 0.00000 + 20 2S 0.00000 0.03021 0.02123 0.00020 0.00000 + 21 3PX 0.00123 0.00000 0.00000 0.00000 -0.00010 + 22 3PY 0.00000 -0.00006 0.00033 -0.00006 0.00000 + 23 3PZ 0.00000 0.00030 0.00012 -0.00002 0.00000 + 24 3 H 1S 0.00000 0.03711 0.01777 0.00053 0.00000 + 25 2S 0.00000 0.03021 0.02123 0.00020 0.00000 + 26 3PX 0.00123 0.00000 0.00000 0.00000 -0.00010 + 27 3PY 0.00000 -0.00006 0.00033 -0.00006 0.00000 + 28 3PZ 0.00000 0.00030 0.00012 -0.00002 0.00000 + 16 17 18 19 20 + 16 8D-1 0.01342 + 17 8D+2 0.00000 0.01020 + 18 8D-2 0.00000 0.00000 0.00000 + 19 2 H 1S 0.01819 0.00928 0.00000 0.34224 + 20 2S 0.00494 0.00296 0.00000 0.12912 0.11420 + 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 3PY 0.00049 0.00009 0.00000 0.00000 0.00000 + 23 3PZ -0.00009 0.00003 0.00000 0.00000 0.00000 + 24 3 H 1S 0.01819 0.00928 0.00000 -0.00019 -0.00297 + 25 2S 0.00494 0.00296 0.00000 -0.00297 -0.00509 + 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 3PY 0.00049 0.00009 0.00000 0.00001 -0.00001 + 28 3PZ -0.00009 0.00003 0.00000 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 Wed Mar 27 14:10:00 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\H2Si1(3)\LOOS\27-Mar-20 + 19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G + 2\\0,3\Si\X,1,1.\H,1,1.48656291,2,59.20730743\H,1,1.48656291,2,59.2073 + 0743,3,180.,0\\Version=ES64L-G09RevD.01\State=3-B1\HF=-290.0097533\MP2 + =-290.089862\MP3=-290.1067465\PUHF=-290.0097533\PMP2-0=-290.089862\MP4 + SDQ=-290.1104496\CCSD=-290.111654\CCSD(T)=-290.1136934\RMSD=6.356e-09\ + PG=C02V [C2(Si1),SGV(H2)]\\@ + + + Everywhere is walking distance if you have the time. + -- Steven Wright + Job cpu time: 0 days 0 hours 0 minutes 20.9 seconds. + File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 14:10:00 2019. diff --git a/G09/Molecules/vdz/small_core/SiH2_3B1.xyz b/G09/Molecules/vdz/small_core/SiH2_3B1.xyz new file mode 100644 index 0000000..f168c72 --- /dev/null +++ b/G09/Molecules/vdz/small_core/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/small_core/SiH3.inp b/G09/Molecules/vdz/small_core/SiH3.inp new file mode 100644 index 0000000..b37b0ed --- /dev/null +++ b/G09/Molecules/vdz/small_core/SiH3.inp @@ -0,0 +1,13 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) 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/small_core/SiH3.out b/G09/Molecules/vdz/small_core/SiH3.out new file mode 100644 index 0000000..0d4ce54 --- /dev/null +++ b/G09/Molecules/vdz/small_core/SiH3.out @@ -0,0 +1,1482 @@ + 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/41747/Gau-2974.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2975. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 14:10:00 2019, MaxMem= 0 cpu: 0.1 + (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 14:10:00 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 + 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 14:10:00 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: 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 Wed Mar 27 14:10:00 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= 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 Wed Mar 27 14:10:01 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 14:10:01 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= -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 Wed Mar 27 14:10:01 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=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 Wed Mar 27 14:10:01 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= 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 4.09D-06 + Largest core mixing into a valence orbital is 3.26D-06 + Largest valence mixing into a core orbital is 4.21D-06 + Largest core mixing into a valence orbital is 3.36D-06 + Range of M.O.s used for correlation: 2 33 + NBasis= 33 NAE= 9 NBE= 8 NFC= 1 NFV= 0 + NROrb= 32 NOA= 8 NOB= 7 NVA= 24 NVB= 25 + Singles contribution to E2= -0.9436575683D-03 + Leave Link 801 at Wed Mar 27 14:10:02 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= 8 LenV= 33353262 + LASXX= 52114 LTotXX= 52114 LenRXX= 113494 + LTotAB= 61380 MaxLAS= 123648 LenRXY= 0 + NonZer= 165608 LenScr= 720896 LnRSAI= 123648 + LnScr1= 720896 LExtra= 0 Total= 1678934 + 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= 7 LenV= 33353262 + LASXX= 47034 LTotXX= 47034 LenRXX= 77919 + LTotAB= 30885 MaxLAS= 108192 LenRXY= 0 + NonZer= 124953 LenScr= 720896 LnRSAI= 108192 + LnScr1= 720896 LExtra= 0 Total= 1627903 + 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 = 0.4847232799D-02 E2= -0.9570709827D-02 + alpha-beta T2 = 0.3665569749D-01 E2= -0.8767304892D-01 + beta-beta T2 = 0.1627341925D-02 E2= -0.4062311966D-02 + ANorm= 0.1021741302D+01 + E2 = -0.1022497283D+00 EUMP2 = -0.29072587157034D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.29062362184D+03 E(PMP2)= -0.29072587157D+03 + Leave Link 804 at Wed Mar 27 14:10:02 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=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= 162 + NAB= 56 NAA= 28 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + MP4(R+Q)= 0.22672575D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.0038504D-02 conv= 1.00D-05. + RLE energy= -0.1005335077 + E3= -0.20937481D-01 EROMP3= -0.29074680905D+03 + E4(SDQ)= -0.44026080D-02 ROMP4(SDQ)= -0.29075121166D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.10050384 E(Corr)= -290.72412568 + NORM(A)= 0.10208823D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 2.1841946D-01 conv= 1.00D-05. + RLE energy= -0.1033577374 + DE(Corr)= -0.12111007 E(CORR)= -290.74473192 Delta=-2.06D-02 + NORM(A)= 0.10221921D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.9685229D-01 conv= 1.00D-05. + RLE energy= -0.1138637036 + DE(Corr)= -0.12183010 E(CORR)= -290.74545194 Delta=-7.20D-04 + NORM(A)= 0.10278412D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.1723092D-01 conv= 1.00D-05. + RLE energy= -0.1219164187 + DE(Corr)= -0.12466316 E(CORR)= -290.74828500 Delta=-2.83D-03 + NORM(A)= 0.10331461D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 5.3237243D-02 conv= 1.00D-05. + RLE energy= -0.1324662457 + DE(Corr)= -0.12691692 E(CORR)= -290.75053876 Delta=-2.25D-03 + NORM(A)= 0.10409772D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 2.9243180D-02 conv= 1.00D-05. + RLE energy= -0.1286688326 + DE(Corr)= -0.12972660 E(CORR)= -290.75334845 Delta=-2.81D-03 + NORM(A)= 0.10380622D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 8.6906647D-04 conv= 1.00D-05. + RLE energy= -0.1287533271 + DE(Corr)= -0.12872191 E(CORR)= -290.75234375 Delta= 1.00D-03 + NORM(A)= 0.10381467D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 2.1363917D-04 conv= 1.00D-05. + RLE energy= -0.1287464832 + DE(Corr)= -0.12874742 E(CORR)= -290.75236927 Delta=-2.55D-05 + NORM(A)= 0.10381438D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 7.0957027D-05 conv= 1.00D-05. + RLE energy= -0.1287459755 + DE(Corr)= -0.12874640 E(CORR)= -290.75236824 Delta= 1.02D-06 + NORM(A)= 0.10381422D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 2.0112472D-05 conv= 1.00D-05. + RLE energy= -0.1287458692 + DE(Corr)= -0.12874596 E(CORR)= -290.75236780 Delta= 4.41D-07 + NORM(A)= 0.10381416D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 7.4072338D-06 conv= 1.00D-05. + RLE energy= -0.1287458968 + DE(Corr)= -0.12874588 E(CORR)= -290.75236772 Delta= 7.95D-08 + NORM(A)= 0.10381416D+01 + CI/CC converged in 11 iterations to DelEn= 7.95D-08 Conv= 1.00D-07 ErrA1= 7.41D-06 Conv= 1.00D-05 + Largest amplitude= 3.21D-02 + Time for triples= 2.02 seconds. + T4(CCSD)= -0.24283959D-02 + T5(CCSD)= 0.45759750D-04 + CCSD(T)= -0.29075475036D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 14:10:16 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) (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 0.00000 + 13 7PZ 0.00006 0.00183 0.00000 0.00000 -0.00314 + 14 8D 0 -0.00002 0.00007 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00014 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00014 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00015 0.00000 + 18 8D-2 0.00000 0.00000 0.00015 0.00000 0.00000 + 19 2 H 1S -0.00006 -0.00084 0.00000 0.00101 -0.00036 + 20 2S 0.00010 0.00365 0.00000 0.00112 -0.00044 + 21 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 22 3PY 0.00004 0.00013 0.00000 -0.00095 0.00029 + 23 3PZ -0.00002 -0.00012 0.00000 0.00031 -0.00012 + 24 3 H 1S -0.00006 -0.00084 0.00087 -0.00050 -0.00036 + 25 2S 0.00010 0.00365 0.00097 -0.00056 -0.00044 + 26 3PX 0.00004 0.00011 -0.00071 0.00041 0.00025 + 27 3PY -0.00002 -0.00006 0.00041 -0.00024 -0.00015 + 28 3PZ -0.00002 -0.00012 0.00027 -0.00016 -0.00012 + 29 4 H 1S -0.00006 -0.00084 -0.00087 -0.00050 -0.00036 + 30 2S 0.00010 0.00365 -0.00097 -0.00056 -0.00044 + 31 3PX -0.00004 -0.00011 -0.00071 -0.00041 -0.00025 + 32 3PY -0.00002 -0.00006 -0.00041 -0.00024 -0.00015 + 33 3PZ -0.00002 -0.00012 -0.00027 -0.00016 -0.00012 + 6 7 8 9 10 + (A1)--O (E)--O (E)--O (A1)--O (E)--V + Eigenvalues -- -0.73055 -0.49415 -0.49415 -0.33425 0.16098 + 1 1 Si 1S 0.05416 0.00000 0.00000 0.02528 0.00000 + 2 2S -0.21823 0.00000 0.00000 -0.11065 0.00000 + 3 3S 0.40212 0.00000 0.00000 0.19201 0.00000 + 4 4S 0.23784 0.00000 0.00000 0.43957 0.00000 + 5 5PX 0.00000 -0.16022 0.00000 0.00000 -0.08420 + 6 5PY 0.00000 0.00000 -0.16022 0.00000 0.00000 + 7 5PZ 0.04155 0.00000 0.00000 -0.19764 0.00000 + 8 6PX 0.00000 0.33815 0.00000 0.00000 0.14628 + 9 6PY 0.00000 0.00000 0.33815 0.00000 0.00000 + 10 6PZ -0.07897 0.00000 0.00000 0.47769 0.00000 + 11 7PX 0.00000 0.15146 0.00000 0.00000 1.69896 + 12 7PY 0.00000 0.00000 0.15146 0.00000 0.00000 + 13 7PZ -0.04057 0.00000 0.00000 0.45336 0.00000 + 14 8D 0 -0.02312 0.00000 0.00000 0.08741 0.00000 + 15 8D+1 0.00000 -0.04774 0.00000 0.00000 0.05304 + 16 8D-1 0.00000 0.00000 -0.04774 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 -0.07600 0.00000 0.00000 + 18 8D-2 0.00000 -0.07600 0.00000 0.00000 0.08584 + 19 2 H 1S 0.20261 0.00000 0.36215 -0.08518 0.00000 + 20 2S 0.07103 0.00000 0.22225 -0.11732 0.00000 + 21 3PX 0.00000 0.00493 0.00000 0.00000 0.01531 + 22 3PY -0.01840 0.00000 -0.01843 0.00290 0.00000 + 23 3PZ 0.00500 0.00000 0.00750 0.00911 0.00000 + 24 3 H 1S 0.20261 0.31363 -0.18108 -0.08518 -0.12647 + 25 2S 0.07103 0.19247 -0.11112 -0.11732 -1.19963 + 26 3PX -0.01594 -0.01259 0.01011 0.00251 0.01542 + 27 3PY 0.00920 0.01011 -0.00091 -0.00145 -0.00007 + 28 3PZ 0.00500 0.00650 -0.00375 0.00911 0.00112 + 29 4 H 1S 0.20261 -0.31363 -0.18108 -0.08518 0.12647 + 30 2S 0.07103 -0.19247 -0.11112 -0.11732 1.19963 + 31 3PX 0.01594 -0.01259 -0.01011 -0.00251 0.01542 + 32 3PY 0.00920 -0.01011 -0.00091 -0.00145 0.00007 + 33 3PZ 0.00500 -0.00650 -0.00375 0.00911 -0.00112 + 11 12 13 14 15 + (E)--V (A1)--V (A1)--V (E)--V (E)--V + Eigenvalues -- 0.16098 0.18711 0.37803 0.41025 0.41025 + 1 1 Si 1S 0.00000 0.03744 -0.05422 0.00000 0.00000 + 2 2S 0.00000 -0.18923 -0.15931 0.00000 0.00000 + 3 3S 0.00000 0.25756 -1.30900 0.00000 0.00000 + 4 4S 0.00000 2.26245 1.71225 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 -0.22548 0.00000 + 6 5PY -0.08420 0.00000 0.00000 0.00000 -0.22548 + 7 5PZ 0.00000 0.04536 -0.05545 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 1.00019 0.00000 + 9 6PY 0.14628 0.00000 0.00000 0.00000 1.00019 + 10 6PZ 0.00000 -0.07635 0.29237 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 -0.41055 0.00000 + 12 7PY 1.69896 0.00000 0.00000 0.00000 -0.41055 + 13 7PZ 0.00000 -0.92164 -0.51625 0.00000 0.00000 + 14 8D 0 0.00000 0.09243 0.39860 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 -0.10175 0.00000 + 16 8D-1 0.05304 0.00000 0.00000 0.00000 -0.10175 + 17 8D+2 0.08584 0.00000 0.00000 0.00000 -0.18933 + 18 8D-2 0.00000 0.00000 0.00000 -0.18933 0.00000 + 19 2 H 1S -0.14604 -0.08346 -0.25140 0.00000 0.29507 + 20 2S -1.38522 -1.20090 -0.01818 0.00000 -0.89115 + 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 0.00000 0.00240 0.00000 0.16154 + 6 5PY 0.00000 0.00240 0.00000 0.16154 0.00000 + 7 5PZ 0.26741 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 -0.01345 0.00000 -0.65174 + 9 6PY 0.00000 -0.01345 0.00000 -0.65174 0.00000 + 10 6PZ -1.16810 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.04242 0.00000 1.91332 + 12 7PY 0.00000 0.04242 0.00000 1.91332 0.00000 + 13 7PZ 0.90216 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.08900 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.80440 0.00000 -0.52651 + 16 8D-1 0.00000 0.80440 0.00000 -0.52651 0.00000 + 17 8D+2 0.00000 -0.52376 0.00000 -0.78689 0.00000 + 18 8D-2 0.00000 0.00000 -0.52376 0.00000 -0.78689 + 19 2 H 1S 0.01867 -0.00838 0.00000 0.30057 0.00000 + 20 2S -0.30763 -0.01445 0.00000 -1.89970 0.00000 + 21 3PX 0.00000 0.00000 -0.04240 0.00000 -0.02667 + 22 3PY -0.00734 0.01554 0.00000 0.08340 0.00000 + 23 3PZ -0.02408 0.04747 0.00000 -0.03837 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0.00864 0.01376 0.02384 -0.02452 -0.02586 + 30 2S 0.00530 0.00845 0.01463 -0.02586 -0.01964 + 31 3PX 0.00048 0.00077 0.00096 -0.00043 -0.00112 + 32 3PY 0.00004 0.00007 0.00077 0.00153 0.00045 + 33 3PZ 0.00018 0.00029 0.00049 -0.00034 -0.00048 + 21 22 23 24 25 + 21 3PX 0.00002 + 22 3PY 0.00000 0.00068 + 23 3PZ 0.00000 -0.00023 0.00008 + 24 3 H 1S 0.00155 -0.00039 -0.00034 0.17221 + 25 2S 0.00095 0.00074 -0.00048 0.09488 0.05445 + 26 3PX -0.00006 0.00011 0.00000 -0.00901 -0.00468 + 27 3PY 0.00005 -0.00015 0.00004 0.00520 0.00270 + 28 3PZ 0.00003 -0.00002 0.00000 0.00373 0.00202 + 29 4 H 1S -0.00155 -0.00039 -0.00034 -0.02452 -0.02586 + 30 2S -0.00095 0.00074 -0.00048 -0.02586 -0.01964 + 31 3PX -0.00006 -0.00011 0.00000 0.00111 -0.00017 + 32 3PY -0.00005 -0.00015 0.00004 -0.00114 -0.00119 + 33 3PZ -0.00003 -0.00002 0.00000 -0.00034 -0.00048 + 26 27 28 29 30 + 26 3PX 0.00052 + 27 3PY -0.00028 0.00019 + 28 3PZ -0.00020 0.00012 0.00008 + 29 4 H 1S -0.00111 -0.00114 -0.00034 0.17221 + 30 2S 0.00017 -0.00119 -0.00048 0.09488 0.05445 + 31 3PX -0.00020 0.00003 0.00004 0.00901 0.00468 + 32 3PY -0.00003 -0.00002 -0.00002 0.00520 0.00270 + 33 3PZ -0.00004 -0.00002 0.00000 0.00373 0.00202 + 31 32 33 + 31 3PX 0.00052 + 32 3PY 0.00028 0.00019 + 33 3PZ 0.00020 0.00012 0.00008 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Si 1S 2.15005 + 2 2S -0.15103 2.23978 + 3 3S -0.00094 -0.02402 0.36238 + 4 4S 0.00163 -0.05055 0.23424 0.30704 + 5 5PX 0.00000 0.00000 0.00000 0.00000 2.02936 + 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 -0.02102 + 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 -0.00447 + 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 0.00006 -0.00265 0.03835 0.01914 0.00000 + 20 2S 0.00005 -0.00136 0.01727 -0.01168 0.00000 + 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002 + 22 3PY 0.00001 -0.00035 0.00334 0.00101 0.00000 + 23 3PZ 0.00000 -0.00005 0.00044 0.00028 0.00000 + 24 3 H 1S 0.00006 -0.00265 0.03835 0.01914 -0.00302 + 25 2S 0.00005 -0.00136 0.01727 -0.01168 -0.00229 + 26 3PX 0.00000 -0.00026 0.00251 0.00076 -0.00011 + 27 3PY 0.00000 -0.00009 0.00084 0.00025 -0.00007 + 28 3PZ 0.00000 -0.00005 0.00044 0.00028 -0.00003 + 29 4 H 1S 0.00006 -0.00265 0.03835 0.01914 -0.00302 + 30 2S 0.00005 -0.00136 0.01727 -0.01168 -0.00229 + 31 3PX 0.00000 -0.00026 0.00251 0.00076 -0.00011 + 32 3PY 0.00000 -0.00009 0.00084 0.00025 -0.00007 + 33 3PZ 0.00000 -0.00005 0.00044 0.00028 -0.00003 + 6 7 8 9 10 + 6 5PY 2.02936 + 7 5PZ 0.00000 2.02041 + 8 6PX 0.00000 0.00000 0.22938 + 9 6PY -0.02102 0.00000 0.00000 0.22938 + 10 6PZ 0.00000 -0.01849 0.00000 0.00000 0.24139 + 11 7PX 0.00000 0.00000 0.06497 0.00000 0.00000 + 12 7PY -0.00447 0.00000 0.00000 0.06497 0.00000 + 13 7PZ 0.00000 -0.00800 0.00000 0.00000 0.14153 + 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 -0.00403 -0.00038 0.00000 0.09234 0.00885 + 20 2S -0.00305 -0.00040 0.00000 0.05499 0.00794 + 21 3PX 0.00000 0.00000 0.00049 0.00000 0.00000 + 22 3PY -0.00023 -0.00003 0.00000 0.00373 0.00062 + 23 3PZ -0.00004 0.00000 0.00000 0.00073 0.00036 + 24 3 H 1S -0.00101 -0.00038 0.06925 0.02308 0.00885 + 25 2S -0.00076 -0.00040 0.04124 0.01375 0.00794 + 26 3PX -0.00007 -0.00002 0.00160 0.00132 0.00046 + 27 3PY 0.00000 -0.00001 0.00132 -0.00002 0.00015 + 28 3PZ -0.00001 0.00000 0.00055 0.00018 0.00036 + 29 4 H 1S -0.00101 -0.00038 0.06925 0.02308 0.00885 + 30 2S -0.00076 -0.00040 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 Wed Mar 27 14:10:16 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\H3Si1(2)\LOOS\27-Mar-20 + 19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G + 2\\0,2\Si\X,1,1.\H,1,1.48480778,2,107.89090342\H,1,1.48480778,2,107.89 + 090342,3,120.,0\H,1,1.48480778,2,107.89090342,3,-120.,0\\Version=ES64L + -G09RevD.01\State=2-A1\HF=-290.6236218\MP2=-290.7258716\MP3=-290.74680 + 91\PUHF=-290.6236218\PMP2-0=-290.7258716\MP4SDQ=-290.7512117\CCSD=-290 + .7523677\CCSD(T)=-290.7547504\RMSD=9.703e-10\PG=C03V [C3(Si1),3SGV(H1) + ]\\@ + + + HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, + HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. + -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 + Job cpu time: 0 days 0 hours 0 minutes 9.1 seconds. + File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 14:10:16 2019. diff --git a/G09/Molecules/vdz/small_core/SiH3.xyz b/G09/Molecules/vdz/small_core/SiH3.xyz new file mode 100644 index 0000000..a723889 --- /dev/null +++ b/G09/Molecules/vdz/small_core/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/small_core/SiH4.inp b/G09/Molecules/vdz/small_core/SiH4.inp new file mode 100644 index 0000000..9accff4 --- /dev/null +++ b/G09/Molecules/vdz/small_core/SiH4.inp @@ -0,0 +1,12 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) 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/small_core/SiH4.out b/G09/Molecules/vdz/small_core/SiH4.out new file mode 100644 index 0000000..5c0cb71 --- /dev/null +++ b/G09/Molecules/vdz/small_core/SiH4.out @@ -0,0 +1,1672 @@ + 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/41747/Gau-2983.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2984. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 14:10:16 2019, MaxMem= 0 cpu: 0.1 + (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 14:10:17 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 + 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 14:10:17 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 Wed Mar 27 14:10:17 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= 1.59D-02 NBF= 11 9 9 9 + NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 11 9 9 9 + Leave Link 302 at Wed Mar 27 14:10:17 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 14:10:17 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= -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 Wed Mar 27 14:10:17 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=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 Wed Mar 27 14:10:18 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= 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 4.13D-06 + Largest core mixing into a valence orbital is 3.29D-06 + Largest valence mixing into a core orbital is 4.13D-06 + Largest core mixing into a valence orbital is 3.29D-06 + Range of M.O.s used for correlation: 2 38 + NBasis= 38 NAE= 9 NBE= 9 NFC= 1 NFV= 0 + NROrb= 37 NOA= 8 NOB= 8 NVA= 29 NVB= 29 + Singles contribution to E2= -0.2966791841D-17 + Leave Link 801 at Wed Mar 27 14:10:18 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= 8 LenV= 33342813 + LASXX= 41630 LTotXX= 41630 LenRXX= 88788 + LTotAB= 47158 MaxLAS= 112776 LenRXY= 0 + NonZer= 130418 LenScr= 720896 LnRSAI= 112776 + LnScr1= 720896 LExtra= 0 Total= 1643356 + 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= 33342813 + LASXX= 41630 LTotXX= 41630 LenRXX= 70820 + LTotAB= 29190 MaxLAS= 112776 LenRXY= 0 + NonZer= 112450 LenScr= 720896 LnRSAI= 112776 + LnScr1= 720896 LExtra= 0 Total= 1625388 + 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 = 0.3189605533D-02 E2= -0.7154505817D-02 + alpha-beta T2 = 0.4410784204D-01 E2= -0.1093149264D+00 + beta-beta T2 = 0.3189605533D-02 E2= -0.7154505817D-02 + ANorm= 0.1024932707D+01 + E2 = -0.1236239380D+00 EUMP2 = -0.29136651197479D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.29124288804D+03 E(PMP2)= -0.29136651197D+03 + Leave Link 804 at Wed Mar 27 14:10:19 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=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= 184 + NAB= 64 NAA= 28 NBB= 28. + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + MP4(R+Q)= 0.26645559D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.4215642D-02 conv= 1.00D-05. + RLE energy= -0.1216173307 + E3= -0.24605844D-01 EROMP3= -0.29139111782D+03 + E4(SDQ)= -0.49699463D-02 ROMP4(SDQ)= -0.29139608777D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.12158422 E(Corr)= -291.36447226 + NORM(A)= 0.10239950D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 2.5948740D-01 conv= 1.00D-05. + RLE energy= -0.1256475370 + DE(Corr)= -0.14582218 E(CORR)= -291.38871021 Delta=-2.42D-02 + NORM(A)= 0.10257390D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 2.2800509D-01 conv= 1.00D-05. + RLE energy= -0.1368146598 + DE(Corr)= -0.14682108 E(CORR)= -291.38970911 Delta=-9.99D-04 + NORM(A)= 0.10312519D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.4083206D-01 conv= 1.00D-05. + RLE energy= -0.1467561116 + DE(Corr)= -0.14971063 E(CORR)= -291.39259866 Delta=-2.89D-03 + NORM(A)= 0.10370083D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 6.0185721D-02 conv= 1.00D-05. + RLE energy= -0.1549532592 + DE(Corr)= -0.15233687 E(CORR)= -291.39522490 Delta=-2.63D-03 + NORM(A)= 0.10422217D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 5.6913948D-03 conv= 1.00D-05. + RLE energy= -0.1542310481 + DE(Corr)= -0.15442580 E(CORR)= -291.39731383 Delta=-2.09D-03 + NORM(A)= 0.10417515D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 2.5830632D-04 conv= 1.00D-05. + RLE energy= -0.1542460562 + DE(Corr)= -0.15424194 E(CORR)= -291.39712998 Delta= 1.84D-04 + NORM(A)= 0.10417647D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 5.4522139D-05 conv= 1.00D-05. + RLE energy= -0.1542468850 + DE(Corr)= -0.15424610 E(CORR)= -291.39713414 Delta=-4.16D-06 + NORM(A)= 0.10417660D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.1283747D-05 conv= 1.00D-05. + RLE energy= -0.1542463344 + DE(Corr)= -0.15424650 E(CORR)= -291.39713453 Delta=-3.97D-07 + NORM(A)= 0.10417656D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 3.1029942D-06 conv= 1.00D-05. + RLE energy= -0.1542463277 + DE(Corr)= -0.15424634 E(CORR)= -291.39713438 Delta= 1.59D-07 + NORM(A)= 0.10417655D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 9.0107673D-07 conv= 1.00D-05. + RLE energy= -0.1542463251 + DE(Corr)= -0.15424633 E(CORR)= -291.39713436 Delta= 1.17D-08 + NORM(A)= 0.10417655D+01 + CI/CC converged in 11 iterations to DelEn= 1.17D-08 Conv= 1.00D-07 ErrA1= 9.01D-07 Conv= 1.00D-05 + Largest amplitude= 2.76D-02 + Time for triples= 15.48 seconds. + T4(CCSD)= -0.27125469D-02 + T5(CCSD)= 0.55756847D-04 + CCSD(T)= -0.29139979115D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 14:11:13 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 (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 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2.02867 + 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 -0.02044 + 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 -0.00445 + 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 0.00006 -0.00266 0.03747 0.02708 -0.00151 + 20 2S 0.00006 -0.00188 0.02182 0.01645 -0.00115 + 21 3PX 0.00000 -0.00012 0.00117 0.00039 -0.00001 + 22 3PY 0.00000 -0.00012 0.00117 0.00039 -0.00005 + 23 3PZ 0.00000 -0.00012 0.00117 0.00039 -0.00005 + 24 3 H 1S 0.00006 -0.00266 0.03747 0.02708 -0.00151 + 25 2S 0.00006 -0.00188 0.02182 0.01645 -0.00115 + 26 3PX 0.00000 -0.00012 0.00117 0.00039 -0.00001 + 27 3PY 0.00000 -0.00012 0.00117 0.00039 -0.00005 + 28 3PZ 0.00000 -0.00012 0.00117 0.00039 -0.00005 + 29 4 H 1S 0.00006 -0.00266 0.03747 0.02708 -0.00151 + 30 2S 0.00006 -0.00188 0.02182 0.01645 -0.00115 + 31 3PX 0.00000 -0.00012 0.00117 0.00039 -0.00001 + 32 3PY 0.00000 -0.00012 0.00117 0.00039 -0.00005 + 33 3PZ 0.00000 -0.00012 0.00117 0.00039 -0.00005 + 34 5 H 1S 0.00006 -0.00266 0.03747 0.02708 -0.00151 + 35 2S 0.00006 -0.00188 0.02182 0.01645 -0.00115 + 36 3PX 0.00000 -0.00012 0.00117 0.00039 -0.00001 + 37 3PY 0.00000 -0.00012 0.00117 0.00039 -0.00005 + 38 3PZ 0.00000 -0.00012 0.00117 0.00039 -0.00005 + 6 7 8 9 10 + 6 5PY 2.02867 + 7 5PZ 0.00000 2.02867 + 8 6PX 0.00000 0.00000 0.22490 + 9 6PY -0.02044 0.00000 0.00000 0.22490 + 10 6PZ 0.00000 -0.02044 0.00000 0.00000 0.22490 + 11 7PX 0.00000 0.00000 0.06434 0.00000 0.00000 + 12 7PY -0.00445 0.00000 0.00000 0.06434 0.00000 + 13 7PZ 0.00000 -0.00445 0.00000 0.00000 0.06434 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0.00095 0.00095 0.00004 + 34 5 H 1S -0.00151 -0.00151 0.03414 0.03414 0.03414 + 35 2S -0.00115 -0.00115 0.02052 0.02052 0.02052 + 36 3PX -0.00005 -0.00005 0.00004 0.00095 0.00095 + 37 3PY -0.00001 -0.00005 0.00095 0.00004 0.00095 + 38 3PZ -0.00005 -0.00001 0.00095 0.00095 0.00004 + 11 12 13 14 15 + 11 7PX 0.04592 + 12 7PY 0.00000 0.04592 + 13 7PZ 0.00000 0.00000 0.04592 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01651 + 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 0.01776 0.01776 0.01776 0.00000 0.01086 + 20 2S 0.01529 0.01529 0.01529 0.00000 0.00311 + 21 3PX -0.00011 0.00018 0.00018 0.00000 0.00001 + 22 3PY 0.00018 -0.00011 0.00018 0.00000 0.00014 + 23 3PZ 0.00018 0.00018 -0.00011 0.00000 0.00001 + 24 3 H 1S 0.01776 0.01776 0.01776 0.00000 0.01086 + 25 2S 0.01529 0.01529 0.01529 0.00000 0.00311 + 26 3PX -0.00011 0.00018 0.00018 0.00000 0.00001 + 27 3PY 0.00018 -0.00011 0.00018 0.00000 0.00014 + 28 3PZ 0.00018 0.00018 -0.00011 0.00000 0.00001 + 29 4 H 1S 0.01776 0.01776 0.01776 0.00000 0.01086 + 30 2S 0.01529 0.01529 0.01529 0.00000 0.00311 + 31 3PX -0.00011 0.00018 0.00018 0.00000 0.00001 + 32 3PY 0.00018 -0.00011 0.00018 0.00000 0.00014 + 33 3PZ 0.00018 0.00018 -0.00011 0.00000 0.00001 + 34 5 H 1S 0.01776 0.01776 0.01776 0.00000 0.01086 + 35 2S 0.01529 0.01529 0.01529 0.00000 0.00311 + 36 3PX -0.00011 0.00018 0.00018 0.00000 0.00001 + 37 3PY 0.00018 -0.00011 0.00018 0.00000 0.00014 + 38 3PZ 0.00018 0.00018 -0.00011 0.00000 0.00001 + 16 17 18 19 20 + 16 8D-1 0.01651 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.01651 + 19 2 H 1S 0.01086 0.00000 0.01086 0.35704 + 20 2S 0.00311 0.00000 0.00311 0.13870 0.11995 + 21 3PX 0.00014 0.00000 0.00001 0.00000 0.00000 + 22 3PY 0.00001 0.00000 0.00001 0.00000 0.00000 + 23 3PZ 0.00001 0.00000 0.00014 0.00000 0.00000 + 24 3 H 1S 0.01086 0.00000 0.01086 -0.00024 -0.00380 + 25 2S 0.00311 0.00000 0.00311 -0.00380 -0.00903 + 26 3PX 0.00014 0.00000 0.00001 0.00001 0.00000 + 27 3PY 0.00001 0.00000 0.00001 0.00001 0.00000 + 28 3PZ 0.00001 0.00000 0.00014 0.00000 0.00000 + 29 4 H 1S 0.01086 0.00000 0.01086 -0.00024 -0.00380 + 30 2S 0.00311 0.00000 0.00311 -0.00380 -0.00903 + 31 3PX 0.00014 0.00000 0.00001 0.00001 0.00000 + 32 3PY 0.00001 0.00000 0.00001 0.00000 0.00000 + 33 3PZ 0.00001 0.00000 0.00014 0.00001 0.00000 + 34 5 H 1S 0.01086 0.00000 0.01086 -0.00024 -0.00380 + 35 2S 0.00311 0.00000 0.00311 -0.00380 -0.00903 + 36 3PX 0.00014 0.00000 0.00001 0.00000 0.00000 + 37 3PY 0.00001 0.00000 0.00001 0.00001 0.00000 + 38 3PZ 0.00001 0.00000 0.00014 0.00001 0.00000 + 21 22 23 24 25 + 21 3PX 0.00053 + 22 3PY 0.00000 0.00053 + 23 3PZ 0.00000 0.00000 0.00053 + 24 3 H 1S 0.00001 0.00001 0.00000 0.35704 + 25 2S 0.00000 0.00000 0.00000 0.13870 0.11995 + 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 0.00000 0.00001 -0.00024 -0.00380 + 30 2S 0.00000 0.00000 0.00000 -0.00380 -0.00903 + 31 3PX 0.00000 0.00000 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 Wed Mar 27 14:11:13 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\H4Si1\LOOS\27-Mar-2019\ + 0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\ + 0,1\Si\H,1,1.48241986\H,1,1.48241986,2,109.47122063\H,1,1.48241986,2,1 + 09.47122063,3,120.,0\H,1,1.48241986,2,109.47122063,3,-120.,0\\Version= + ES64L-G09RevD.01\State=1-A1\HF=-291.242888\MP2=-291.366512\MP3=-291.39 + 11178\PUHF=-291.242888\PMP2-0=-291.366512\MP4SDQ=-291.3960878\CCSD=-29 + 1.3971344\CCSD(T)=-291.3997912\RMSD=4.076e-09\PG=TD [O(Si1),4C3(H1)]\\ + @ + + + I KNOW YOU BELIEVE YOU UNDERSTAND WHAT YOU THINK I SAID, + BUT I AM NOT SURE YOU REALIZE THAT WHAT YOU HEARD IS NOT WHAT I MEANT. + Job cpu time: 0 days 0 hours 0 minutes 22.4 seconds. + File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 14:11:13 2019. diff --git a/G09/Molecules/vdz/small_core/SiH4.xyz b/G09/Molecules/vdz/small_core/SiH4.xyz new file mode 100644 index 0000000..709b96c --- /dev/null +++ b/G09/Molecules/vdz/small_core/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/small_core/SiO.inp b/G09/Molecules/vdz/small_core/SiO.inp new file mode 100644 index 0000000..c5bedaf --- /dev/null +++ b/G09/Molecules/vdz/small_core/SiO.inp @@ -0,0 +1,9 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint + +G2 + +0,1 +Si +O,1,sio + +sio=1.51282579 diff --git a/G09/Molecules/vdz/small_core/SiO.out b/G09/Molecules/vdz/small_core/SiO.out new file mode 100644 index 0000000..eb6ad18 --- /dev/null +++ b/G09/Molecules/vdz/small_core/SiO.out @@ -0,0 +1,1453 @@ + 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/41747/Gau-2988.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2989. + + 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,FreezeInnerNobleGasCore) 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=3/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Wed Mar 27 14:11:13 2019, MaxMem= 0 cpu: 0.1 + (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 14:11:14 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 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 14:11:14 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 Wed Mar 27 14:11:14 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= 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 Wed Mar 27 14:11:14 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 14:11:14 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= -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 Wed Mar 27 14:11:14 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=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 Wed Mar 27 14:11:15 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= 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 4.27D-06 + Largest core mixing into a valence orbital is 3.40D-06 + Largest valence mixing into a core orbital is 4.27D-06 + Largest core mixing into a valence orbital is 3.40D-06 + Range of M.O.s used for correlation: 2 32 + NBasis= 32 NAE= 11 NBE= 11 NFC= 1 NFV= 0 + NROrb= 31 NOA= 10 NOB= 10 NVA= 21 NVB= 21 + Singles contribution to E2= -0.3601233673D-16 + Leave Link 801 at Wed Mar 27 14:11:15 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= 10 LenV= 33354434 + LASXX= 28636 LTotXX= 28636 LenRXX= 28636 + LTotAB= 36155 MaxLAS= 184450 LenRXY= 184450 + NonZer= 198400 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 933982 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 10. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 10 LenV= 33354434 + LASXX= 28636 LTotXX= 28636 LenRXX= 184450 + LTotAB= 16466 MaxLAS= 184450 LenRXY= 16466 + NonZer= 198400 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 921812 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=2 Pass 1: I= 1 to 10. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Begin second half transformation for I= 10. + Begin second half transformation for I= 10. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1394853963D-01 E2= -0.3731174056D-01 + alpha-beta T2 = 0.8182728853D-01 E2= -0.2070485574D+00 + beta-beta T2 = 0.1394853963D-01 E2= -0.3731174056D-01 + ANorm= 0.1053434558D+01 + E2 = -0.2816720385D+00 EUMP2 = -0.36407154207280D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.36378987003D+03 E(PMP2)= -0.36407154207D+03 + Leave Link 804 at Wed Mar 27 14:11:16 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=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= 290 + NAB= 100 NAA= 45 NBB= 45. + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + MP4(R+Q)= -0.35079177D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.5514223D-02 conv= 1.00D-05. + RLE energy= -0.2776511277 + E3= 0.75870589D-02 EROMP3= -0.36406395501D+03 + E4(SDQ)= -0.16849996D-01 ROMP4(SDQ)= -0.36408080501D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.27759290 E(Corr)= -364.06746293 + NORM(A)= 0.10510048D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 4.9079500D-01 conv= 1.00D-05. + RLE energy= -0.2760756498 + DE(Corr)= -0.26885776 E(CORR)= -364.05872779 Delta= 8.74D-03 + NORM(A)= 0.10505899D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 3.8477393D-01 conv= 1.00D-05. + RLE energy= -0.2798469362 + DE(Corr)= -0.27212641 E(CORR)= -364.06199644 Delta=-3.27D-03 + NORM(A)= 0.10537748D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 3.3031172D-01 conv= 1.00D-05. + RLE energy= -0.2940788209 + DE(Corr)= -0.27425240 E(CORR)= -364.06412244 Delta=-2.13D-03 + NORM(A)= 0.11173682D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 5.8197316D-01 conv= 1.00D-05. + RLE energy= -0.2861576365 + DE(Corr)= -0.30736118 E(CORR)= -364.09723121 Delta=-3.31D-02 + NORM(A)= 0.10678058D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 6.0131759D-02 conv= 1.00D-05. + RLE energy= -0.2867027737 + DE(Corr)= -0.28449244 E(CORR)= -364.07436247 Delta= 2.29D-02 + NORM(A)= 0.10712484D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 4.5812966D-03 conv= 1.00D-05. + RLE energy= -0.2866437428 + DE(Corr)= -0.28656748 E(CORR)= -364.07643751 Delta=-2.08D-03 + NORM(A)= 0.10715003D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 1.4316767D-03 conv= 1.00D-05. + RLE energy= -0.2866437537 + DE(Corr)= -0.28665755 E(CORR)= -364.07652759 Delta=-9.01D-05 + NORM(A)= 0.10715149D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 6.8337575D-04 conv= 1.00D-05. + RLE energy= -0.2866437030 + DE(Corr)= -0.28664146 E(CORR)= -364.07651149 Delta= 1.61D-05 + NORM(A)= 0.10715252D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 1.2907307D-04 conv= 1.00D-05. + RLE energy= -0.2866420103 + DE(Corr)= -0.28664128 E(CORR)= -364.07651131 Delta= 1.77D-07 + NORM(A)= 0.10715274D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 5.6176971D-05 conv= 1.00D-05. + RLE energy= -0.2866421853 + DE(Corr)= -0.28664239 E(CORR)= -364.07651242 Delta=-1.11D-06 + NORM(A)= 0.10715265D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 1.7409212D-05 conv= 1.00D-05. + RLE energy= -0.2866421298 + DE(Corr)= -0.28664197 E(CORR)= -364.07651200 Delta= 4.18D-07 + NORM(A)= 0.10715267D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 6.5825915D-06 conv= 1.00D-05. + RLE energy= -0.2866421724 + DE(Corr)= -0.28664215 E(CORR)= -364.07651219 Delta=-1.83D-07 + NORM(A)= 0.10715267D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 290 + NAB= 100 NAA= 45 NBB= 45. + Norm of the A-vectors is 2.9333999D-06 conv= 1.00D-05. + RLE energy= -0.2866421692 + DE(Corr)= -0.28664214 E(CORR)= -364.07651218 Delta= 7.62D-09 + NORM(A)= 0.10715269D+01 + CI/CC converged in 14 iterations to DelEn= 7.62D-09 Conv= 1.00D-07 ErrA1= 2.93D-06 Conv= 1.00D-05 + Largest amplitude= 7.12D-02 + Time for triples= 7.02 seconds. + T4(CCSD)= -0.14648886D-01 + T5(CCSD)= 0.25975677D-02 + CCSD(T)= -0.36408856350D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 14:11:47 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 (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 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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 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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 Wed Mar 27 14:11:47 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\O1Si1\LOOS\27-Mar-2019\ + 0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\ + 0,1\Si\O,1,1.51282579\\Version=ES64L-G09RevD.01\State=1-SG\HF=-363.789 + 87\MP2=-364.0715421\MP3=-364.063955\PUHF=-363.78987\PMP2-0=-364.071542 + 1\MP4SDQ=-364.080805\CCSD=-364.0765122\CCSD(T)=-364.0885635\RMSD=1.961 + e-09\PG=C*V [C*(O1Si1)]\\@ + + + WOE UNTO THEM THAT CALL EVIL GOOD, AND GOOD EVIL + 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 Wed Mar 27 14:11:47 2019. diff --git a/G09/Molecules/vdz/small_core/SiO.xyz b/G09/Molecules/vdz/small_core/SiO.xyz new file mode 100644 index 0000000..a8d5aab --- /dev/null +++ b/G09/Molecules/vdz/small_core/SiO.xyz @@ -0,0 +1,5 @@ +0,1 +Si +O,1,sio + +sio=1.51282579 diff --git a/G09/Molecules/vdz/small_core/ccsdt_sc_vdz.template b/G09/Molecules/vdz/small_core/ccsdt_sc_vdz.template new file mode 100644 index 0000000..2908e8d --- /dev/null +++ b/G09/Molecules/vdz/small_core/ccsdt_sc_vdz.template @@ -0,0 +1,4 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint + +G2 + diff --git a/G09/Molecules/vdz/small_core/create_ezfio.sh b/G09/Molecules/vdz/small_core/create_ezfio.sh new file mode 100755 index 0000000..4c045b2 --- /dev/null +++ b/G09/Molecules/vdz/small_core/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/small_core/create_input.sh b/G09/Molecules/vdz/small_core/create_input.sh new file mode 100755 index 0000000..acd5a32 --- /dev/null +++ b/G09/Molecules/vdz/small_core/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/small_core/run_g09.sh b/G09/Molecules/vdz/small_core/run_g09.sh new file mode 100755 index 0000000..f9f3a6d --- /dev/null +++ b/G09/Molecules/vdz/small_core/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/vdz/small_core/slurm-41747.out b/G09/Molecules/vdz/small_core/slurm-41747.out new file mode 100644 index 0000000..e69de29