From 5715e3de12916cf4bea1d6ba550fa0f81021e082 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Wed, 27 Mar 2019 13:22:37 +0100 Subject: [PATCH] atoms for small cores --- G09/Atoms/vdz/small_core/Be.g09_zmat | 2 + G09/Atoms/vdz/small_core/Be.inp | 8 + G09/Atoms/vdz/small_core/Be.out | 783 +++++++++ G09/Atoms/vdz/small_core/C.g09_zmat | 2 + G09/Atoms/vdz/small_core/C.inp | 8 + G09/Atoms/vdz/small_core/C.out | 842 ++++++++++ G09/Atoms/vdz/small_core/Cl.g09_zmat | 2 + G09/Atoms/vdz/small_core/Cl.inp | 8 + G09/Atoms/vdz/small_core/Cl.out | 906 ++++++++++ G09/Atoms/vdz/small_core/F.g09_zmat | 2 + G09/Atoms/vdz/small_core/F.inp | 8 + G09/Atoms/vdz/small_core/F.out | 784 +++++++++ G09/Atoms/vdz/small_core/H.g09_zmat | 2 + G09/Atoms/vdz/small_core/H.inp | 8 + G09/Atoms/vdz/small_core/H.out | 509 ++++++ G09/Atoms/vdz/small_core/Li.g09_zmat | 2 + G09/Atoms/vdz/small_core/Li.inp | 8 + G09/Atoms/vdz/small_core/Li.out | 765 +++++++++ G09/Atoms/vdz/small_core/Mg.g09_zmat | 2 + G09/Atoms/vdz/small_core/Mg.inp | 8 + G09/Atoms/vdz/small_core/Mg.out | 898 ++++++++++ G09/Atoms/vdz/small_core/N.g09_zmat | 2 + G09/Atoms/vdz/small_core/N.inp | 8 + G09/Atoms/vdz/small_core/N.out | 774 +++++++++ G09/Atoms/vdz/small_core/Na.g09_zmat | 2 + G09/Atoms/vdz/small_core/Na.inp | 8 + G09/Atoms/vdz/small_core/Na.out | 912 ++++++++++ G09/Atoms/vdz/small_core/O.g09_zmat | 2 + G09/Atoms/vdz/small_core/O.inp | 8 + G09/Atoms/vdz/small_core/O.out | 790 +++++++++ G09/Atoms/vdz/small_core/P.g09_zmat | 2 + G09/Atoms/vdz/small_core/P.inp | 8 + G09/Atoms/vdz/small_core/P.out | 885 ++++++++++ G09/Atoms/vdz/small_core/S.g09_zmat | 2 + G09/Atoms/vdz/small_core/S.inp | 8 + G09/Atoms/vdz/small_core/S.out | 923 +++++++++++ G09/Atoms/vdz/small_core/Si.g09_zmat | 2 + G09/Atoms/vdz/small_core/Si.inp | 8 + G09/Atoms/vdz/small_core/Si.out | 958 +++++++++++ .../vdz/small_core/ccsdt_sc_vdz.template | 4 + G09/Atoms/vdz/small_core/create_ezfio.sh | 8 + G09/Atoms/vdz/small_core/create_input.sh | 19 + G09/Atoms/vdz/small_core/list_atoms | 15 + G09/Atoms/vdz/small_core/run_g09.sh | 10 + G09/Atoms/vdz/small_core/slurm-41745.out | 8 + G09/Atoms/vtz/small_core/Be.g09_zmat | 2 + G09/Atoms/vtz/small_core/Be.inp | 8 + G09/Atoms/vtz/small_core/Be.out | 1233 ++++++++++++++ G09/Atoms/vtz/small_core/C.g09_zmat | 2 + G09/Atoms/vtz/small_core/C.inp | 8 + G09/Atoms/vtz/small_core/C.out | 1320 +++++++++++++++ G09/Atoms/vtz/small_core/Cl.g09_zmat | 2 + G09/Atoms/vtz/small_core/Cl.inp | 8 + G09/Atoms/vtz/small_core/Cl.out | 1436 ++++++++++++++++ G09/Atoms/vtz/small_core/F.g09_zmat | 2 + G09/Atoms/vtz/small_core/F.inp | 8 + G09/Atoms/vtz/small_core/F.out | 1220 ++++++++++++++ G09/Atoms/vtz/small_core/H.g09_zmat | 2 + G09/Atoms/vtz/small_core/H.inp | 8 + G09/Atoms/vtz/small_core/H.out | 513 ++++++ G09/Atoms/vtz/small_core/Li.g09_zmat | 2 + G09/Atoms/vtz/small_core/Li.inp | 8 + G09/Atoms/vtz/small_core/Li.out | 1221 ++++++++++++++ G09/Atoms/vtz/small_core/Mg.g09_zmat | 2 + G09/Atoms/vtz/small_core/Mg.inp | 8 + G09/Atoms/vtz/small_core/Mg.out | 1407 ++++++++++++++++ G09/Atoms/vtz/small_core/N.g09_zmat | 2 + G09/Atoms/vtz/small_core/N.inp | 8 + G09/Atoms/vtz/small_core/N.out | 1214 ++++++++++++++ G09/Atoms/vtz/small_core/Na.g09_zmat | 2 + G09/Atoms/vtz/small_core/Na.inp | 8 + G09/Atoms/vtz/small_core/Na.out | 1446 ++++++++++++++++ G09/Atoms/vtz/small_core/O.g09_zmat | 2 + G09/Atoms/vtz/small_core/O.inp | 8 + G09/Atoms/vtz/small_core/O.out | 1243 ++++++++++++++ G09/Atoms/vtz/small_core/P.g09_zmat | 2 + G09/Atoms/vtz/small_core/P.inp | 8 + G09/Atoms/vtz/small_core/P.out | 1473 +++++++++++++++++ G09/Atoms/vtz/small_core/S.g09_zmat | 2 + G09/Atoms/vtz/small_core/S.inp | 8 + G09/Atoms/vtz/small_core/S.out | 1437 ++++++++++++++++ G09/Atoms/vtz/small_core/Si.g09_zmat | 2 + G09/Atoms/vtz/small_core/Si.inp | 8 + G09/Atoms/vtz/small_core/Si.out | 1470 ++++++++++++++++ .../vtz/small_core/ccsdt_sc_vtz.template | 4 + G09/Atoms/vtz/small_core/create_ezfio.sh | 8 + G09/Atoms/vtz/small_core/create_input.sh | 19 + G09/Atoms/vtz/small_core/list_atoms | 15 + G09/Atoms/vtz/small_core/run_g09.sh | 10 + G09/Atoms/vtz/small_core/slurm-41746.out | 8 + 90 files changed, 27750 insertions(+) create mode 100644 G09/Atoms/vdz/small_core/Be.g09_zmat create mode 100644 G09/Atoms/vdz/small_core/Be.inp create mode 100644 G09/Atoms/vdz/small_core/Be.out create mode 100644 G09/Atoms/vdz/small_core/C.g09_zmat create mode 100644 G09/Atoms/vdz/small_core/C.inp create mode 100644 G09/Atoms/vdz/small_core/C.out create mode 100644 G09/Atoms/vdz/small_core/Cl.g09_zmat create mode 100644 G09/Atoms/vdz/small_core/Cl.inp create mode 100644 G09/Atoms/vdz/small_core/Cl.out create mode 100644 G09/Atoms/vdz/small_core/F.g09_zmat create mode 100644 G09/Atoms/vdz/small_core/F.inp create mode 100644 G09/Atoms/vdz/small_core/F.out create mode 100644 G09/Atoms/vdz/small_core/H.g09_zmat create mode 100644 G09/Atoms/vdz/small_core/H.inp create mode 100644 G09/Atoms/vdz/small_core/H.out create mode 100644 G09/Atoms/vdz/small_core/Li.g09_zmat create mode 100644 G09/Atoms/vdz/small_core/Li.inp create mode 100644 G09/Atoms/vdz/small_core/Li.out create mode 100644 G09/Atoms/vdz/small_core/Mg.g09_zmat create mode 100644 G09/Atoms/vdz/small_core/Mg.inp create mode 100644 G09/Atoms/vdz/small_core/Mg.out create mode 100644 G09/Atoms/vdz/small_core/N.g09_zmat create mode 100644 G09/Atoms/vdz/small_core/N.inp create mode 100644 G09/Atoms/vdz/small_core/N.out create mode 100644 G09/Atoms/vdz/small_core/Na.g09_zmat create mode 100644 G09/Atoms/vdz/small_core/Na.inp create mode 100644 G09/Atoms/vdz/small_core/Na.out create mode 100644 G09/Atoms/vdz/small_core/O.g09_zmat create mode 100644 G09/Atoms/vdz/small_core/O.inp create mode 100644 G09/Atoms/vdz/small_core/O.out create mode 100644 G09/Atoms/vdz/small_core/P.g09_zmat create mode 100644 G09/Atoms/vdz/small_core/P.inp create mode 100644 G09/Atoms/vdz/small_core/P.out create mode 100644 G09/Atoms/vdz/small_core/S.g09_zmat create mode 100644 G09/Atoms/vdz/small_core/S.inp create mode 100644 G09/Atoms/vdz/small_core/S.out create mode 100644 G09/Atoms/vdz/small_core/Si.g09_zmat create mode 100644 G09/Atoms/vdz/small_core/Si.inp create mode 100644 G09/Atoms/vdz/small_core/Si.out create mode 100644 G09/Atoms/vdz/small_core/ccsdt_sc_vdz.template create mode 100755 G09/Atoms/vdz/small_core/create_ezfio.sh create mode 100755 G09/Atoms/vdz/small_core/create_input.sh create mode 100644 G09/Atoms/vdz/small_core/list_atoms create mode 100755 G09/Atoms/vdz/small_core/run_g09.sh create mode 100644 G09/Atoms/vdz/small_core/slurm-41745.out create mode 100644 G09/Atoms/vtz/small_core/Be.g09_zmat create mode 100644 G09/Atoms/vtz/small_core/Be.inp create mode 100644 G09/Atoms/vtz/small_core/Be.out create mode 100644 G09/Atoms/vtz/small_core/C.g09_zmat create mode 100644 G09/Atoms/vtz/small_core/C.inp create mode 100644 G09/Atoms/vtz/small_core/C.out create mode 100644 G09/Atoms/vtz/small_core/Cl.g09_zmat create mode 100644 G09/Atoms/vtz/small_core/Cl.inp create mode 100644 G09/Atoms/vtz/small_core/Cl.out create mode 100644 G09/Atoms/vtz/small_core/F.g09_zmat create mode 100644 G09/Atoms/vtz/small_core/F.inp create mode 100644 G09/Atoms/vtz/small_core/F.out create mode 100644 G09/Atoms/vtz/small_core/H.g09_zmat create mode 100644 G09/Atoms/vtz/small_core/H.inp create mode 100644 G09/Atoms/vtz/small_core/H.out create mode 100644 G09/Atoms/vtz/small_core/Li.g09_zmat create mode 100644 G09/Atoms/vtz/small_core/Li.inp create mode 100644 G09/Atoms/vtz/small_core/Li.out create mode 100644 G09/Atoms/vtz/small_core/Mg.g09_zmat create mode 100644 G09/Atoms/vtz/small_core/Mg.inp create mode 100644 G09/Atoms/vtz/small_core/Mg.out create mode 100644 G09/Atoms/vtz/small_core/N.g09_zmat create mode 100644 G09/Atoms/vtz/small_core/N.inp create mode 100644 G09/Atoms/vtz/small_core/N.out create mode 100644 G09/Atoms/vtz/small_core/Na.g09_zmat create mode 100644 G09/Atoms/vtz/small_core/Na.inp create mode 100644 G09/Atoms/vtz/small_core/Na.out create mode 100644 G09/Atoms/vtz/small_core/O.g09_zmat create mode 100644 G09/Atoms/vtz/small_core/O.inp create mode 100644 G09/Atoms/vtz/small_core/O.out create mode 100644 G09/Atoms/vtz/small_core/P.g09_zmat create mode 100644 G09/Atoms/vtz/small_core/P.inp create mode 100644 G09/Atoms/vtz/small_core/P.out create mode 100644 G09/Atoms/vtz/small_core/S.g09_zmat create mode 100644 G09/Atoms/vtz/small_core/S.inp create mode 100644 G09/Atoms/vtz/small_core/S.out create mode 100644 G09/Atoms/vtz/small_core/Si.g09_zmat create mode 100644 G09/Atoms/vtz/small_core/Si.inp create mode 100644 G09/Atoms/vtz/small_core/Si.out create mode 100644 G09/Atoms/vtz/small_core/ccsdt_sc_vtz.template create mode 100755 G09/Atoms/vtz/small_core/create_ezfio.sh create mode 100755 G09/Atoms/vtz/small_core/create_input.sh create mode 100644 G09/Atoms/vtz/small_core/list_atoms create mode 100755 G09/Atoms/vtz/small_core/run_g09.sh create mode 100644 G09/Atoms/vtz/small_core/slurm-41746.out diff --git a/G09/Atoms/vdz/small_core/Be.g09_zmat b/G09/Atoms/vdz/small_core/Be.g09_zmat new file mode 100644 index 0000000..2f075c2 --- /dev/null +++ b/G09/Atoms/vdz/small_core/Be.g09_zmat @@ -0,0 +1,2 @@ +0,1 +Be diff --git a/G09/Atoms/vdz/small_core/Be.inp b/G09/Atoms/vdz/small_core/Be.inp new file mode 100644 index 0000000..7cbd852 --- /dev/null +++ b/G09/Atoms/vdz/small_core/Be.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint + +G2 + +0,1 +Be + + diff --git a/G09/Atoms/vdz/small_core/Be.out b/G09/Atoms/vdz/small_core/Be.out new file mode 100644 index 0000000..4ee9e41 --- /dev/null +++ b/G09/Atoms/vdz/small_core/Be.out @@ -0,0 +1,783 @@ + 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/41745/Gau-2289.inp" -scrdir="/mnt/beegfs/tmpdir/41745/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2290. + + 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 12:42:44 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Be + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 9 + AtmWgt= 9.0121825 + NucSpn= 3 + AtZEff= 0.0000000 + NQMom= 5.2880000 + NMagM= -1.1779000 + AtZNuc= 4.0000000 + Leave Link 101 at Wed Mar 27 12:42:44 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 4 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Be + Framework group OH[O(Be)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 4 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 12:42:44 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 22 were deleted. + AO basis set (Overlap normalization): + Atom Be1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.2940000000D+04 0.6808458737D-03 + 0.4412000000D+03 0.5242960077D-02 + 0.1005000000D+03 0.2663953212D-01 + 0.2843000000D+02 0.1001463950D+00 + 0.9169000000D+01 0.2701437812D+00 + 0.3196000000D+01 0.4529540905D+00 + 0.1159000000D+01 0.2973339273D+00 + Atom Be1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.2940000000D+04 0.5041655189D-05 + 0.1005000000D+03 0.1593778144D-03 + 0.2843000000D+02 -0.1778962862D-02 + 0.9169000000D+01 -0.7234511580D-02 + 0.3196000000D+01 -0.7688272080D-01 + 0.1159000000D+01 -0.1622588292D+00 + 0.1811000000D+00 0.1094969306D+01 + Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.5890000000D-01 0.1000000000D+01 + Atom Be1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.3619000000D+01 0.4556067900D-01 + 0.7110000000D+00 0.2650676513D+00 + 0.1951000000D+00 0.8035964108D+00 + Atom Be1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.6018000000D-01 0.1000000000D+01 + Atom Be1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.2380000000D+00 0.1000000000D+01 + There are 6 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 1 symmetry adapted cartesian basis functions of B2G symmetry. + There are 1 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 2 symmetry adapted cartesian basis functions of B1U symmetry. + There are 2 symmetry adapted cartesian basis functions of B2U symmetry. + There are 2 symmetry adapted cartesian basis functions of B3U symmetry. + There are 5 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 1 symmetry adapted basis functions of B2G symmetry. + There are 1 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 2 symmetry adapted basis functions of B1U symmetry. + There are 2 symmetry adapted basis functions of B2U symmetry. + There are 2 symmetry adapted basis functions of B3U symmetry. + 14 basis functions, 33 primitive gaussians, 15 cartesian basis functions + 2 alpha electrons 2 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 12:42:44 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 14 RedAO= T EigKep= 5.16D-01 NBF= 5 1 1 1 0 2 2 2 + NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2 + Leave Link 302 at Wed Mar 27 12:42:45 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 12:42:45 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 5.89D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -14.5112542818597 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) + Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (EG) + (EG) (T2G) (T2G) (T2G) + The electronic state of the initial guess is 1-A1G. + Leave Link 401 at Wed Mar 27 12:42:45 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=855092. + IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566 + LenX= 33530566 LenY= 33529684 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -14.5707900481156 + DIIS: error= 2.70D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -14.5707900481156 IErMin= 1 ErrMin= 2.70D-02 + ErrMax= 2.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-03 BMatP= 3.06D-03 + IDIUse=3 WtCom= 7.30D-01 WtEn= 2.70D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.379 Goal= None Shift= 0.000 + GapD= 0.379 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=3.97D-03 MaxDP=2.68D-02 OVMax= 1.35D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -14.5715239008049 Delta-E= -0.000733852689 Rises=F Damp=T + DIIS: error= 1.44D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -14.5715239008049 IErMin= 2 ErrMin= 1.44D-02 + ErrMax= 1.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-04 BMatP= 3.06D-03 + IDIUse=3 WtCom= 8.56D-01 WtEn= 1.44D-01 + Coeff-Com: -0.114D+01 0.214D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.974D+00 0.197D+01 + Gap= 0.367 Goal= None Shift= 0.000 + RMSDP=2.54D-03 MaxDP=1.90D-02 DE=-7.34D-04 OVMax= 2.92D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -14.5723367895134 Delta-E= -0.000812888708 Rises=F Damp=F + DIIS: error= 1.92D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -14.5723367895134 IErMin= 3 ErrMin= 1.92D-04 + ErrMax= 1.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-07 BMatP= 8.68D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03 + Coeff-Com: 0.458D+00-0.874D+00 0.142D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.457D+00-0.873D+00 0.142D+01 + Gap= 0.367 Goal= None Shift= 0.000 + RMSDP=1.76D-04 MaxDP=1.79D-03 DE=-8.13D-04 OVMax= 9.38D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -14.5723376309520 Delta-E= -0.000000841439 Rises=F Damp=F + DIIS: error= 8.78D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -14.5723376309520 IErMin= 4 ErrMin= 8.78D-07 + ErrMax= 8.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-12 BMatP= 2.49D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.164D-02 0.320D-02-0.499D-02 0.100D+01 + Coeff: -0.164D-02 0.320D-02-0.499D-02 0.100D+01 + Gap= 0.367 Goal= None Shift= 0.000 + RMSDP=1.76D-07 MaxDP=1.38D-06 DE=-8.41D-07 OVMax= 7.21D-07 + + Cycle 5 Pass 1 IDiag 1: + E= -14.5723376309538 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 3.02D-09 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -14.5723376309538 IErMin= 5 ErrMin= 3.02D-09 + ErrMax= 3.02D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-17 BMatP= 3.19D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 5 BigCof= 0.00 CofMax= 10.00 Det=-4.99D-25 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: -0.805D-09 0.171D-05 0.378D-02 0.996D+00 + Coeff: -0.805D-09 0.171D-05 0.378D-02 0.996D+00 + Gap= 0.367 Goal= None Shift= 0.000 + RMSDP=4.16D-10 MaxDP=2.58D-09 DE=-1.79D-12 OVMax= 1.33D-09 + + SCF Done: E(ROHF) = -14.5723376310 A.U. after 5 cycles + NFock= 5 Conv=0.42D-09 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.457235358115D+01 PE=-3.363429942929D+01 EE= 4.489608217189D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Wed Mar 27 12:42:45 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 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 + Range of M.O.s used for correlation: 1 14 + NBasis= 14 NAE= 2 NBE= 2 NFC= 0 NFV= 0 + NROrb= 14 NOA= 2 NOB= 2 NVA= 12 NVB= 12 + Singles contribution to E2= -0.6148569575D-26 + Leave Link 801 at Wed Mar 27 12:42:46 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 2 LenV= 33387330 + LASXX= 313 LTotXX= 313 LenRXX= 313 + LTotAB= 471 MaxLAS= 3360 LenRXY= 3360 + NonZer= 3948 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 724569 + 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= 33387330 + LASXX= 313 LTotXX= 313 LenRXX= 313 + LTotAB= 330 MaxLAS= 3360 LenRXY= 3360 + NonZer= 3948 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 724569 + 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 = 0.3928551107D-05 E2= -0.2140983089D-04 + alpha-beta T2 = 0.2733158452D-01 E2= -0.2629311936D-01 + beta-beta T2 = 0.3928551107D-05 E2= -0.2140983089D-04 + ANorm= 0.1013577546D+01 + E2 = -0.2633593902D-01 EUMP2 = -0.14598673569976D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.14572337631D+02 E(PMP2)= -0.14598673570D+02 + Leave Link 804 at Wed Mar 27 12:42:46 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=828711. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + MP4(R+Q)= 0.10796209D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.2028843D-03 conv= 1.00D-05. + RLE energy= -0.0256403646 + E3= -0.10081765D-01 EROMP3= -0.14608755335D+02 + E4(SDQ)= -0.45261370D-02 ROMP4(SDQ)= -0.14613281472D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.25621495E-01 E(Corr)= -14.597959126 + NORM(A)= 0.10128014D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 8.1311107D-02 conv= 1.00D-05. + RLE energy= -0.0261081487 + DE(Corr)= -0.35431825E-01 E(CORR)= -14.607769456 Delta=-9.81D-03 + NORM(A)= 0.10133421D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 7.9513623D-02 conv= 1.00D-05. + RLE energy= 0.0123736899 + DE(Corr)= -0.35648368E-01 E(CORR)= -14.607985999 Delta=-2.17D-04 + NORM(A)= 0.10227129D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 2.1574619D-01 conv= 1.00D-05. + RLE energy= -0.0324375763 + DE(Corr)= -0.13898152E-01 E(CORR)= -14.586235783 Delta= 2.18D-02 + NORM(A)= 0.10227600D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 5.3649100D-02 conv= 1.00D-05. + RLE energy= -0.0425718079 + DE(Corr)= -0.38918532E-01 E(CORR)= -14.611256163 Delta=-2.50D-02 + NORM(A)= 0.10438803D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 1.0593414D-02 conv= 1.00D-05. + RLE energy= -0.0451282396 + DE(Corr)= -0.43889597E-01 E(CORR)= -14.616227228 Delta=-4.97D-03 + NORM(A)= 0.10502011D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 4.6953665D-04 conv= 1.00D-05. + RLE energy= -0.0450275021 + DE(Corr)= -0.45079991E-01 E(CORR)= -14.617417622 Delta=-1.19D-03 + NORM(A)= 0.10499201D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 2.2853652D-05 conv= 1.00D-05. + RLE energy= -0.0450367904 + DE(Corr)= -0.45029366E-01 E(CORR)= -14.617366997 Delta= 5.06D-05 + NORM(A)= 0.10499457D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 2.6049462D-05 conv= 1.00D-05. + RLE energy= -0.0450300201 + DE(Corr)= -0.45034093E-01 E(CORR)= -14.617371724 Delta=-4.73D-06 + NORM(A)= 0.10499267D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 6.4891500D-06 conv= 1.00D-05. + RLE energy= -0.0450313924 + DE(Corr)= -0.45030702E-01 E(CORR)= -14.617368333 Delta= 3.39D-06 + NORM(A)= 0.10499305D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 1.0992876D-07 conv= 1.00D-05. + RLE energy= -0.0450313827 + DE(Corr)= -0.45031388E-01 E(CORR)= -14.617369019 Delta=-6.85D-07 + NORM(A)= 0.10499305D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 1.9817693D-08 conv= 1.00D-05. + RLE energy= -0.0450313835 + DE(Corr)= -0.45031383E-01 E(CORR)= -14.617369014 Delta= 4.45D-09 + NORM(A)= 0.10499305D+01 + CI/CC converged in 12 iterations to DelEn= 4.45D-09 Conv= 1.00D-07 ErrA1= 1.98D-08 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 2 2 3 3 -0.149302D+00 + ABAB 2 2 4 4 -0.149302D+00 + ABAB 2 2 5 5 -0.149302D+00 + Largest amplitude= 1.49D-01 + Time for triples= 0.36 seconds. + T4(CCSD)= -0.40030273D-04 + T5(CCSD)= 0.19528946D-05 + CCSD(T)= -0.14617407091D+02 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 12:42:50 2019, MaxMem= 33554432 cpu: 2.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) + (T2G) (T2G) (T2G) (EG) + The electronic state is 1-A1G. + Alpha occ. eigenvalues -- -4.73233 -0.30904 + Alpha virt. eigenvalues -- 0.05826 0.05826 0.05826 0.29882 0.35018 + Alpha virt. eigenvalues -- 0.35018 0.35018 0.65077 0.65077 0.65077 + Alpha virt. eigenvalues -- 0.65077 0.65077 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V + Eigenvalues -- -4.73233 -0.30904 0.05826 0.05826 0.05826 + 1 1 Be 1S 0.99867 -0.18425 0.00000 0.00000 0.00000 + 2 2S 0.01150 0.48473 0.00000 0.00000 0.00000 + 3 3S -0.00376 0.58012 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.29959 + 5 4PY 0.00000 0.00000 0.00000 0.29959 0.00000 + 6 4PZ 0.00000 0.00000 0.29959 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.79332 + 8 5PY 0.00000 0.00000 0.00000 0.79332 0.00000 + 9 5PZ 0.00000 0.00000 0.79332 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (A1G)--V (T1U)--V (T1U)--V (T1U)--V (EG)--V + Eigenvalues -- 0.29882 0.35018 0.35018 0.35018 0.65077 + 1 1 Be 1S -0.01066 0.00000 0.00000 0.00000 0.00000 + 2 2S 1.67035 0.00000 0.00000 0.00000 0.00000 + 3 3S -1.63956 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 1.20285 0.00000 + 5 4PY 0.00000 0.00000 1.20285 0.00000 0.00000 + 6 4PZ 0.00000 1.20285 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 -0.95249 0.00000 + 8 5PY 0.00000 0.00000 -0.95249 0.00000 0.00000 + 9 5PZ 0.00000 -0.95249 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.90825 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.41843 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + (T2G)--V (T2G)--V (T2G)--V (EG)--V + Eigenvalues -- 0.65077 0.65077 0.65077 0.65077 + 1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.41843 + 11 6D+1 0.00000 1.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 1.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.90825 + 14 6D-2 1.00000 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Be 1S 1.03129 + 2 2S -0.07783 0.23510 + 3 3S -0.11063 0.28116 0.33655 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.00000 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Be 1S 1.03129 + 2 2S -0.07783 0.23510 + 3 3S -0.11063 0.28116 0.33655 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.00000 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Be 1S 2.06259 + 2 2S -0.02593 0.47020 + 3 3S -0.03676 0.45975 0.67310 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.00000 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Be 1S 1.99990 0.99995 0.99995 0.00000 + 2 2S 0.90402 0.45201 0.45201 0.00000 + 3 3S 1.09609 0.54804 0.54804 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Be 4.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Be 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Be 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Be 0.000000 0.000000 + Electronic spatial extent (au): = 17.2270 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -7.7236 YY= -7.7236 ZZ= -7.7236 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -19.7173 YYYY= -19.7173 ZZZZ= -19.7173 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -6.5724 XXZZ= -6.5724 YYZZ= -6.5724 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-3.363429943206D+01 KE= 1.457235358115D+01 + Symmetry AG KE= 1.457235358115D+01 + Symmetry B1G KE= 4.179930685881D-62 + Symmetry B2G KE= 3.506663407802D-62 + Symmetry B3G KE= 3.974930246432D-62 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 0.000000000000D+00 + Symmetry B2U KE= 0.000000000000D+00 + Symmetry B3U KE= 0.000000000000D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -4.732326 6.785457 + 2 (A1G)--O -0.309039 0.500720 + 3 (T1U)--V 0.058259 0.223515 + 4 (T1U)--V 0.058259 0.223515 + 5 (T1U)--V 0.058259 0.223515 + 6 (A1G)--V 0.298823 0.632947 + 7 (T1U)--V 0.350180 0.833194 + 8 (T1U)--V 0.350180 0.833194 + 9 (T1U)--V 0.350180 0.833194 + 10 (EG)--V 0.650773 0.833000 + 11 (T2G)--V 0.650773 0.833000 + 12 (T2G)--V 0.650773 0.833000 + 13 (T2G)--V 0.650773 0.833000 + 14 (EG)--V 0.650773 0.833000 + Total kinetic energy from orbitals= 1.457235358115D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Be(9) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Be(9) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 12:42:51 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\Be1\LOOS\27-Mar-2019\0\ + \#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\0, + 1\Be\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-14.5723376\MP2=-14.5986 + 736\MP3=-14.6087553\PUHF=-14.5723376\PMP2-0=-14.5986736\MP4SDQ=-14.613 + 2815\CCSD=-14.617369\CCSD(T)=-14.6174071\RMSD=4.164e-10\PG=OH [O(Be1)] + \\@ + + + ON THE SURVIVAL OF THE FITTEST - + "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, + SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN + AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT + MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING + FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES + MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." + -- ALAN KAY, SCI.AM. SEPTEMBER 1984 + Job cpu time: 0 days 0 hours 0 minutes 4.3 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 12:42:51 2019. diff --git a/G09/Atoms/vdz/small_core/C.g09_zmat b/G09/Atoms/vdz/small_core/C.g09_zmat new file mode 100644 index 0000000..0094d54 --- /dev/null +++ b/G09/Atoms/vdz/small_core/C.g09_zmat @@ -0,0 +1,2 @@ +0,3 +C diff --git a/G09/Atoms/vdz/small_core/C.inp b/G09/Atoms/vdz/small_core/C.inp new file mode 100644 index 0000000..32e9fbf --- /dev/null +++ b/G09/Atoms/vdz/small_core/C.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint + +G2 + +0,3 +C + + diff --git a/G09/Atoms/vdz/small_core/C.out b/G09/Atoms/vdz/small_core/C.out new file mode 100644 index 0000000..c091f08 --- /dev/null +++ b/G09/Atoms/vdz/small_core/C.out @@ -0,0 +1,842 @@ + 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/41745/Gau-2291.inp" -scrdir="/mnt/beegfs/tmpdir/41745/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2292. + + 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 12:42:51 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + C + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 12 + AtmWgt= 12.0000000 + NucSpn= 0 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 0.0000000 + AtZNuc= 6.0000000 + Leave Link 101 at Wed Mar 27 12:42:51 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 + --------------------------------------------------------------------- + Stoichiometry C(3) + Framework group OH[O(C)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 12:42:51 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: 2 primitive shells out of 22 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.5500000000D+00 0.1000000000D+01 + There are 6 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 1 symmetry adapted cartesian basis functions of B2G symmetry. + There are 1 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 2 symmetry adapted cartesian basis functions of B1U symmetry. + There are 2 symmetry adapted cartesian basis functions of B2U symmetry. + There are 2 symmetry adapted cartesian basis functions of B3U symmetry. + There are 5 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 1 symmetry adapted basis functions of B2G symmetry. + There are 1 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 2 symmetry adapted basis functions of B1U symmetry. + There are 2 symmetry adapted basis functions of B2U symmetry. + There are 2 symmetry adapted basis functions of B3U symmetry. + 14 basis functions, 33 primitive gaussians, 15 cartesian basis functions + 4 alpha electrons 2 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 12:42:52 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 14 RedAO= T EigKep= 5.63D-01 NBF= 5 1 1 1 0 2 2 2 + NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2 + Leave Link 302 at Wed Mar 27 12:42:52 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 12:42:52 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.52D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -37.5235082275541 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) + Virtual (T1U) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) + (T2G) (T2G) + Leave Link 401 at Wed Mar 27 12:42:52 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=855092. + IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566 + LenX= 33530566 LenY= 33529684 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -37.6788169347414 + DIIS: error= 4.77D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -37.6788169347414 IErMin= 1 ErrMin= 4.77D-02 + ErrMax= 4.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-02 BMatP= 1.12D-02 + IDIUse=3 WtCom= 5.23D-01 WtEn= 4.77D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.152 Goal= None Shift= 0.000 + GapD= 0.152 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=5.51D-03 MaxDP=4.65D-02 OVMax= 1.34D-02 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6805000852791 Delta-E= -0.001683150538 Rises=F Damp=T + DIIS: error= 2.35D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -37.6805000852791 IErMin= 2 ErrMin= 2.35D-02 + ErrMax= 2.35D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-03 BMatP= 1.12D-02 + IDIUse=3 WtCom= 7.65D-01 WtEn= 2.35D-01 + Coeff-Com: -0.768D+00 0.177D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.587D+00 0.159D+01 + Gap= 0.135 Goal= None Shift= 0.000 + RMSDP=1.21D-03 MaxDP=7.72D-03 DE=-1.68D-03 OVMax= 3.51D-03 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6821944452183 Delta-E= -0.001694359939 Rises=F Damp=F + DIIS: error= 4.83D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -37.6821944452183 IErMin= 3 ErrMin= 4.83D-03 + ErrMax= 4.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-04 BMatP= 2.49D-03 + IDIUse=3 WtCom= 9.52D-01 WtEn= 4.83D-02 + Coeff-Com: -0.358D+00 0.686D+00 0.672D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.341D+00 0.653D+00 0.688D+00 + Gap= 0.137 Goal= None Shift= 0.000 + RMSDP=8.59D-04 MaxDP=9.00D-03 DE=-1.69D-03 OVMax= 9.41D-04 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6823847967889 Delta-E= -0.000190351571 Rises=F Damp=F + DIIS: error= 1.81D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -37.6823847967889 IErMin= 4 ErrMin= 1.81D-03 + ErrMax= 1.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-05 BMatP= 1.97D-04 + IDIUse=3 WtCom= 9.82D-01 WtEn= 1.81D-02 + Coeff-Com: -0.581D+00 0.110D+01 0.144D+01-0.959D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.571D+00 0.108D+01 0.142D+01-0.924D+00 + Gap= 0.136 Goal= None Shift= 0.000 + RMSDP=3.53D-04 MaxDP=3.74D-03 DE=-1.90D-04 OVMax= 2.77D-04 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6823294033798 Delta-E= 0.000055393409 Rises=F Damp=F + DIIS: error= 2.99D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 4 EnMin= -37.6823847967889 IErMin= 4 ErrMin= 1.81D-03 + ErrMax= 2.99D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-05 BMatP= 2.62D-05 + IDIUse=3 WtCom= 1.55D-01 WtEn= 8.45D-01 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: 0.135D-01-0.330D-01 0.262D+00 0.308D+01-0.232D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.135D-01-0.330D-01 0.262D+00 0.308D+01-0.232D+01 + Gap= 0.138 Goal= None Shift= 0.000 + RMSDP=9.52D-04 MaxDP=9.96D-03 DE= 5.54D-05 OVMax= 1.18D-03 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6824177958124 Delta-E= -0.000088392433 Rises=F Damp=F + DIIS: error= 9.31D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -37.6824177958124 IErMin= 6 ErrMin= 9.31D-05 + ErrMax= 9.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-08 BMatP= 2.62D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.158D-02-0.238D-02-0.272D-01-0.239D+00 0.216D+00 0.105D+01 + Coeff: 0.158D-02-0.238D-02-0.272D-01-0.239D+00 0.216D+00 0.105D+01 + Gap= 0.138 Goal= None Shift= 0.000 + RMSDP=2.68D-05 MaxDP=2.81D-04 DE=-8.84D-05 OVMax= 3.23D-05 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6824178810880 Delta-E= -0.000000085276 Rises=F Damp=F + DIIS: error= 6.18D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -37.6824178810880 IErMin= 7 ErrMin= 6.18D-06 + ErrMax= 6.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-10 BMatP= 6.94D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.113D-03-0.218D-03-0.254D-03 0.161D-03 0.301D-03-0.600D-01 + Coeff-Com: 0.106D+01 + Coeff: 0.113D-03-0.218D-03-0.254D-03 0.161D-03 0.301D-03-0.600D-01 + Coeff: 0.106D+01 + Gap= 0.138 Goal= None Shift= 0.000 + RMSDP=1.72D-06 MaxDP=1.81D-05 DE=-8.53D-08 OVMax= 2.03D-06 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6824178814615 Delta-E= -0.000000000373 Rises=F Damp=F + DIIS: error= 5.97D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -37.6824178814615 IErMin= 8 ErrMin= 5.97D-07 + ErrMax= 5.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-12 BMatP= 3.06D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.111D-05 0.214D-05 0.141D-04 0.130D-03-0.374D-04 0.177D-02 + Coeff-Com: -0.104D+00 0.110D+01 + Coeff: -0.111D-05 0.214D-05 0.141D-04 0.130D-03-0.374D-04 0.177D-02 + Coeff: -0.104D+00 0.110D+01 + Gap= 0.138 Goal= None Shift= 0.000 + RMSDP=1.86D-07 MaxDP=1.95D-06 DE=-3.73D-10 OVMax= 2.23D-07 + + Cycle 9 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6824178814650 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 6.05D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -37.6824178814650 IErMin= 9 ErrMin= 6.05D-09 + ErrMax= 6.05D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-16 BMatP= 2.86D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 9 BigCof= 0.00 CofMax= 10.00 Det=-2.40D-28 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 0.00 CofMax= 10.00 Det=-7.77D-23 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 0.00 CofMax= 10.00 Det=-8.27D-23 + Inversion failed. Reducing to 6 matrices. + Coeff-Com: 0.541D-07-0.923D-07 0.540D-05-0.531D-03 0.144D-01 0.986D+00 + Coeff: 0.541D-07-0.923D-07 0.540D-05-0.531D-03 0.144D-01 0.986D+00 + Gap= 0.138 Goal= None Shift= 0.000 + RMSDP=1.87D-09 MaxDP=1.96D-08 DE=-3.52D-12 OVMax= 2.25D-09 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -37.6824178815 A.U. after 9 cycles + NFock= 9 Conv=0.19D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 3.768242066609D+01 PE=-8.812950701280D+01 EE= 1.276466846525D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Wed Mar 27 12:42:53 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + Range of M.O.s used for correlation: 1 14 + NBasis= 14 NAE= 4 NBE= 2 NFC= 0 NFV= 0 + NROrb= 14 NOA= 4 NOB= 2 NVA= 10 NVB= 12 + Singles contribution to E2= -0.2866494572D-02 + Leave Link 801 at Wed Mar 27 12:42:53 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= 4 LenV= 33387338 + LASXX= 529 LTotXX= 529 LenRXX= 529 + LTotAB= 801 MaxLAS= 6720 LenRXY= 6720 + NonZer= 7896 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 728145 + 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= 33387338 + LASXX= 313 LTotXX= 313 LenRXX= 3360 + LTotAB= 240 MaxLAS= 3360 LenRXY= 240 + NonZer= 3948 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 724496 + 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 = 0.3509395618D-02 E2= -0.9687356490D-02 + alpha-beta T2 = 0.1813151369D-01 E2= -0.4434829900D-01 + beta-beta T2 = 0.2543937333D-05 E2= -0.3254459857D-04 + ANorm= 0.1011494578D+01 + E2 = -0.5693469466D-01 EUMP2 = -0.37739352576129D+02 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.37682417881D+02 E(PMP2)= -0.37739352576D+02 + Leave Link 804 at Wed Mar 27 12:42:53 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=828711. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + MP4(R+Q)= 0.16551638D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.9624143D-03 conv= 1.00D-05. + RLE energy= -0.0558991320 + E3= -0.15495645D-01 EROMP3= -0.37754848221D+02 + E4(SDQ)= -0.40650764D-02 ROMP4(SDQ)= -0.37758913297D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.55878306E-01 E(Corr)= -37.738296188 + NORM(A)= 0.10110285D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 9.9684737D-02 conv= 1.00D-05. + RLE energy= -0.0568611248 + DE(Corr)= -0.71063947E-01 E(CORR)= -37.753481828 Delta=-1.52D-02 + NORM(A)= 0.10114451D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 9.5448971D-02 conv= 1.00D-05. + RLE energy= -0.0931478069 + DE(Corr)= -0.71343627E-01 E(CORR)= -37.753761509 Delta=-2.80D-04 + NORM(A)= 0.10369300D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 6.9548789D-02 conv= 1.00D-05. + RLE energy= -0.0718797727 + DE(Corr)= -0.82534762E-01 E(CORR)= -37.764952643 Delta=-1.12D-02 + NORM(A)= 0.10199991D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 2.8347284D-02 conv= 1.00D-05. + RLE energy= -0.0727325945 + DE(Corr)= -0.76166865E-01 E(CORR)= -37.758584746 Delta= 6.37D-03 + NORM(A)= 0.10206514D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 2.4541200D-02 conv= 1.00D-05. + RLE energy= -0.0782125425 + DE(Corr)= -0.76463577E-01 E(CORR)= -37.758881459 Delta=-2.97D-04 + NORM(A)= 0.10246425D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 3.3845525D-04 conv= 1.00D-05. + RLE energy= -0.0781290085 + DE(Corr)= -0.78168869E-01 E(CORR)= -37.760586751 Delta=-1.71D-03 + NORM(A)= 0.10245618D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 6.7358242D-05 conv= 1.00D-05. + RLE energy= -0.0781421403 + DE(Corr)= -0.78137054E-01 E(CORR)= -37.760554935 Delta= 3.18D-05 + NORM(A)= 0.10245745D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 5.1599223D-06 conv= 1.00D-05. + RLE energy= -0.0781421068 + DE(Corr)= -0.78142129E-01 E(CORR)= -37.760560010 Delta=-5.07D-06 + NORM(A)= 0.10245744D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.1357664D-06 conv= 1.00D-05. + RLE energy= -0.0781420868 + DE(Corr)= -0.78142089E-01 E(CORR)= -37.760559971 Delta= 3.93D-08 + NORM(A)= 0.10245744D+01 + CI/CC converged in 10 iterations to DelEn= 3.93D-08 Conv= 1.00D-07 ErrA1= 1.14D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 2 2 5 3 -0.123036D+00 + Largest amplitude= 1.23D-01 + Time for triples= 1.53 seconds. + T4(CCSD)= -0.97647828D-03 + T5(CCSD)= -0.84156259D-05 + CCSD(T)= -0.37761544865D+02 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 12:43:02 2019, MaxMem= 33554432 cpu: 4.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (?A) (?A) + Virtual (?A) (?A) (?A) (?A) (A1G) (EG) (T2G) (T2G) (T2G) + (EG) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -11.34611 -0.81906 -0.43022 -0.43022 + Alpha virt. eigenvalues -- 0.03718 0.63520 0.63520 0.71549 0.72115 + Alpha virt. eigenvalues -- 1.33549 1.33549 1.36099 1.36099 1.36985 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O O O V + Eigenvalues -- -11.34611 -0.81906 -0.43022 -0.43022 0.03718 + 1 1 C 1S 0.99782 -0.21529 0.00000 0.00000 0.00000 + 2 2S 0.01345 0.49527 0.00000 0.00000 0.00000 + 3 3S -0.00363 0.58049 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.46364 + 5 4PY 0.00000 0.00000 0.00000 0.66883 0.00000 + 6 4PZ 0.00000 0.00000 0.66883 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.67348 + 8 5PY 0.00000 0.00000 0.00000 0.46883 0.00000 + 9 5PZ 0.00000 0.00000 0.46883 0.00000 0.00000 + 10 6D 0 0.00022 0.00126 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 -0.00038 -0.00218 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + V V V (A1G)--V (EG)--V + Eigenvalues -- 0.63520 0.63520 0.71549 0.72115 1.33549 + 1 1 C 1S 0.00000 0.00000 0.00000 -0.05505 0.00000 + 2 2S 0.00000 0.00000 0.00000 1.60278 0.00000 + 3 3S 0.00000 0.00000 0.00000 -1.56450 0.00000 + 4 4PX 0.00000 0.00000 1.08500 0.00000 0.00000 + 5 4PY 0.00000 -0.97203 0.00000 0.00000 0.00000 + 6 4PZ -0.97203 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 -0.96882 0.00000 0.00000 + 8 5PY 0.00000 1.08277 0.00000 0.00000 0.00000 + 9 5PZ 1.08277 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00266 0.86603 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 -0.00461 0.50000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + (T2G)--V (T2G)--V (T2G)--V (EG)--V + Eigenvalues -- 1.33549 1.36099 1.36099 1.36985 + 1 1 C 1S 0.00000 0.00000 0.00000 -0.00040 + 2 2S 0.00000 0.00000 0.00000 0.00978 + 3 3S 0.00000 0.00000 0.00000 -0.00687 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 -0.49999 + 11 6D+1 0.00000 0.00000 1.00000 0.00000 + 12 6D-1 1.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.86601 + 14 6D-2 0.00000 1.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.04200 + 2 2S -0.09320 0.24547 + 3 3S -0.12860 0.28745 0.33698 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.44734 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.31357 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 -0.00005 0.00063 0.00073 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00009 -0.00108 -0.00126 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.44734 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.21980 + 9 5PZ 0.31357 0.00000 0.00000 0.21980 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 C 1S 1.04200 + 2 2S -0.09320 0.24547 + 3 3S -0.12860 0.28745 0.33698 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 -0.00005 0.00063 0.00073 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00009 -0.00108 -0.00126 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.00000 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 C 1S 2.08400 + 2 2S -0.03843 0.49094 + 3 3S -0.04619 0.46016 0.67397 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.44734 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.16643 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.44734 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.21980 + 9 5PZ 0.16643 0.00000 0.00000 0.21980 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00001 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99938 0.99969 0.99969 0.00000 + 2 2S 0.91267 0.45634 0.45634 0.00000 + 3 3S 1.08794 0.54397 0.54397 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.61377 0.61377 0.00000 0.61377 + 6 4PZ 0.61377 0.61377 0.00000 0.61377 + 7 5PX 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.38623 0.38623 0.00000 0.38623 + 9 5PZ 0.38623 0.38623 0.00000 0.38623 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00001 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 C 6.000000 + Atomic-Atomic Spin Densities. + 1 + 1 C 2.000000 + Mulliken charges and spin densities: + 1 2 + 1 C 0.000000 2.000000 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 2.000000 + Electronic spatial extent (au): = 13.5786 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -4.7627 YY= -6.7505 ZZ= -6.7505 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.3252 YY= -0.6626 ZZ= -0.6626 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4.4388 YYYY= -8.1208 ZZZZ= -8.1208 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.0933 XXZZ= -2.0933 YYZZ= -2.7069 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-8.812950706863D+01 KE= 3.768242066609D+01 + Symmetry AG KE= 3.518100849965D+01 + Symmetry B1G KE= 1.411052312687D-37 + Symmetry B2G KE= 1.411052312687D-37 + Symmetry B3G KE=-7.389769023305D-54 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 1.250706083221D+00 + Symmetry B2U KE= 1.250706083221D+00 + Symmetry B3U KE= 4.689396708865D-33 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -11.346109 16.059047 + 2 (A1G)--O -0.819058 1.531457 + 3 O -0.430223 1.250706 + 4 O -0.430223 1.250706 + 5 V 0.037182 0.836963 + 6 V 0.635204 1.806554 + 7 V 0.635204 1.806554 + 8 V 0.715486 2.220298 + 9 (A1G)--V 0.721145 1.966023 + 10 (EG)--V 1.335493 1.925000 + 11 (T2G)--V 1.335493 1.925000 + 12 (T2G)--V 1.360995 1.925000 + 13 (T2G)--V 1.360995 1.925000 + 14 (EG)--V 1.369846 1.925013 + Total kinetic energy from orbitals= 4.018383283254D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -1.283681 0.641840 0.641840 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.2837 -172.258 -61.466 -57.459 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.6418 86.129 30.733 28.729 0.0000 1.0000 0.0000 + Bcc 0.6418 86.129 30.733 28.729 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 12:43:02 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\C1(3)\LOOS\27-Mar-2019\ + 0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\ + 0,3\C\\Version=ES64L-G09RevD.01\HF=-37.6824179\MP2=-37.7393526\MP3=-37 + .7548482\PUHF=-37.6824179\PMP2-0=-37.7393526\MP4SDQ=-37.7589133\CCSD=- + 37.76056\CCSD(T)=-37.7615449\RMSD=1.869e-09\PG=OH [O(C1)]\\@ + + + THESE ARE THE TIMES THAT TRY MENS SOULS. + THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, + SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, + DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. + TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, + YET WE HAVE THIS CONSOLATION WITH US, + THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. + WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, + 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. + + -- TOM PAINE + Job cpu time: 0 days 0 hours 0 minutes 6.3 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 12:43:02 2019. diff --git a/G09/Atoms/vdz/small_core/Cl.g09_zmat b/G09/Atoms/vdz/small_core/Cl.g09_zmat new file mode 100644 index 0000000..7d2160b --- /dev/null +++ b/G09/Atoms/vdz/small_core/Cl.g09_zmat @@ -0,0 +1,2 @@ +0,2 +Cl diff --git a/G09/Atoms/vdz/small_core/Cl.inp b/G09/Atoms/vdz/small_core/Cl.inp new file mode 100644 index 0000000..546e9bf --- /dev/null +++ b/G09/Atoms/vdz/small_core/Cl.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint + +G2 + +0,2 +Cl + + diff --git a/G09/Atoms/vdz/small_core/Cl.out b/G09/Atoms/vdz/small_core/Cl.out new file mode 100644 index 0000000..a644d86 --- /dev/null +++ b/G09/Atoms/vdz/small_core/Cl.out @@ -0,0 +1,906 @@ + 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/41745/Gau-2293.inp" -scrdir="/mnt/beegfs/tmpdir/41745/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2294. + + 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 12:43:02 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Cl + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 35 + AtmWgt= 34.9688527 + NucSpn= 3 + AtZEff= 0.0000000 + NQMom= -8.1650000 + NMagM= 0.8218740 + AtZNuc= 17.0000000 + Leave Link 101 at Wed Mar 27 12:43:03 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 + --------------------------------------------------------------------- + Stoichiometry Cl(2) + Framework group OH[O(Cl)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 12:43:03 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: 10 primitive shells out of 50 were deleted. + AO basis set (Overlap normalization): + Atom Cl1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.1279000000D+06 0.2408031561D-03 + 0.1917000000D+05 0.1868281399D-02 + 0.4363000000D+04 0.9694154040D-02 + 0.1236000000D+04 0.3925828587D-01 + 0.4036000000D+03 0.1257356400D+00 + 0.1457000000D+03 0.2988351996D+00 + 0.5681000000D+02 0.4208754485D+00 + 0.2323000000D+02 0.2365405891D+00 + 0.6644000000D+01 0.2173229091D-01 + Atom Cl1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.4363000000D+04 -0.5509651144D-04 + 0.1236000000D+04 -0.1827052095D-03 + 0.4036000000D+03 -0.3349963673D-02 + 0.1457000000D+03 -0.1551112657D-01 + 0.5681000000D+02 -0.8105480450D-01 + 0.2323000000D+02 -0.6242986825D-01 + 0.6644000000D+01 0.5017502668D+00 + 0.2575000000D+01 0.6035924775D+00 + Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.4363000000D+04 -0.8775576945D-05 + 0.1236000000D+04 0.3255402581D-04 + 0.1457000000D+03 0.1779675118D-02 + 0.5681000000D+02 0.5055938978D-02 + 0.2323000000D+02 0.1351339040D-01 + 0.6644000000D+01 -0.1324943422D+00 + 0.2575000000D+01 -0.4360576759D+00 + 0.5371000000D+00 0.1237601371D+01 + Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.1938000000D+00 0.1000000000D+01 + Atom Cl1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.4176000000D+03 0.5264464995D-02 + 0.9833000000D+02 0.3986808520D-01 + 0.3104000000D+02 0.1648068774D+00 + 0.1119000000D+02 0.3876806852D+00 + 0.4249000000D+01 0.4575650195D+00 + 0.1624000000D+01 0.1513597742D+00 + Atom Cl1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.9833000000D+02 0.1400555738D-03 + 0.3104000000D+02 -0.3104349717D-02 + 0.1119000000D+02 -0.7983955198D-02 + 0.4249000000D+01 -0.4288879095D-01 + 0.1624000000D+01 0.1968140533D+00 + 0.5322000000D+00 0.8722929134D+00 + Atom Cl1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.1620000000D+00 0.1000000000D+01 + Atom Cl1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.6000000000D+00 0.1000000000D+01 + There are 7 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 1 symmetry adapted cartesian basis functions of B2G symmetry. + There are 1 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 3 symmetry adapted cartesian basis functions of B1U symmetry. + There are 3 symmetry adapted cartesian basis functions of B2U symmetry. + There are 3 symmetry adapted cartesian basis functions of B3U symmetry. + There are 6 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 1 symmetry adapted basis functions of B2G symmetry. + There are 1 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 3 symmetry adapted basis functions of B1U symmetry. + There are 3 symmetry adapted basis functions of B2U symmetry. + There are 3 symmetry adapted basis functions of B3U symmetry. + 18 basis functions, 71 primitive gaussians, 19 cartesian basis functions + 9 alpha electrons 8 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 12:43:03 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 18 RedAO= T EigKep= 4.02D-01 NBF= 6 1 1 1 0 3 3 3 + NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 6 1 1 1 0 3 3 3 + Leave Link 302 at Wed Mar 27 12:43:03 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 12:43:03 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.62D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -458.949615759758 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) + (T1U) + Virtual (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) + (EG) + Leave Link 401 at Wed Mar 27 12:43:04 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=876837. + IVT= 20557 IEndB= 20557 NGot= 33554432 MDV= 33527168 + LenX= 33527168 LenY= 33526286 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -459.459919593871 + DIIS: error= 6.50D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -459.459919593871 IErMin= 1 ErrMin= 6.50D-02 + ErrMax= 6.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-02 BMatP= 3.54D-02 + IDIUse=3 WtCom= 3.50D-01 WtEn= 6.50D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.915 Goal= None Shift= 0.000 + GapD= 0.915 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.46D-03 MaxDP=4.63D-02 OVMax= 0.00D+00 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.467057548411 Delta-E= -0.007137954540 Rises=F Damp=F + DIIS: error= 3.16D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -459.467057548411 IErMin= 2 ErrMin= 3.16D-03 + ErrMax= 3.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-04 BMatP= 3.54D-02 + IDIUse=3 WtCom= 9.68D-01 WtEn= 3.16D-02 + Coeff-Com: 0.119D-01 0.988D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.115D-01 0.989D+00 + Gap= 0.912 Goal= None Shift= 0.000 + RMSDP=9.87D-04 MaxDP=8.07D-03 DE=-7.14D-03 OVMax= 0.00D+00 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.467173364501 Delta-E= -0.000115816090 Rises=F Damp=F + DIIS: error= 7.99D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -459.467173364501 IErMin= 3 ErrMin= 7.99D-04 + ErrMax= 7.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-06 BMatP= 1.18D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.99D-03 + Coeff-Com: -0.557D-02 0.169D+00 0.836D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.553D-02 0.168D+00 0.838D+00 + Gap= 0.913 Goal= None Shift= 0.000 + RMSDP=2.03D-04 MaxDP=2.95D-03 DE=-1.16D-04 OVMax= 0.00D+00 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.467180408063 Delta-E= -0.000007043562 Rises=F Damp=F + DIIS: error= 4.89D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -459.467180408063 IErMin= 4 ErrMin= 4.89D-05 + ErrMax= 4.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-08 BMatP= 8.32D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.510D-03-0.245D-01-0.828D-01 0.111D+01 + Coeff: 0.510D-03-0.245D-01-0.828D-01 0.111D+01 + Gap= 0.913 Goal= None Shift= 0.000 + RMSDP=1.54D-05 MaxDP=1.49D-04 DE=-7.04D-06 OVMax= 0.00D+00 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.467180438236 Delta-E= -0.000000030173 Rises=F Damp=F + DIIS: error= 2.75D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -459.467180438236 IErMin= 5 ErrMin= 2.75D-06 + ErrMax= 2.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-11 BMatP= 2.24D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.107D-04 0.931D-03 0.128D-02-0.820D-01 0.108D+01 + Coeff: -0.107D-04 0.931D-03 0.128D-02-0.820D-01 0.108D+01 + Gap= 0.913 Goal= None Shift= 0.000 + RMSDP=8.83D-07 MaxDP=1.31D-05 DE=-3.02D-08 OVMax= 0.00D+00 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.467180438319 Delta-E= -0.000000000083 Rises=F Damp=F + DIIS: error= 8.06D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -459.467180438319 IErMin= 6 ErrMin= 8.06D-08 + ErrMax= 8.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-14 BMatP= 7.23D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.658D-06-0.616D-04-0.818D-04 0.635D-02-0.890D-01 0.108D+01 + Coeff: 0.658D-06-0.616D-04-0.818D-04 0.635D-02-0.890D-01 0.108D+01 + Gap= 0.913 Goal= None Shift= 0.000 + RMSDP=9.69D-09 MaxDP=1.05D-07 DE=-8.32D-11 OVMax= 0.00D+00 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -459.467180438 A.U. after 6 cycles + NFock= 6 Conv=0.97D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 4.594684274311D+02 PE=-1.094374689818D+03 EE= 1.754390819487D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Wed Mar 27 12:43:04 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 1.62D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.04D-06 + Largest core mixing into a valence orbital is 2.21D-06 + Largest valence mixing into a core orbital is 3.25D-06 + Largest core mixing into a valence orbital is 2.38D-06 + Range of M.O.s used for correlation: 2 18 + NBasis= 18 NAE= 9 NBE= 8 NFC= 1 NFV= 0 + NROrb= 17 NOA= 8 NOB= 7 NVA= 9 NVB= 10 + Singles contribution to E2= -0.2763961756D-02 + Leave Link 801 at Wed Mar 27 12:43:04 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 8 LenV= 33373897 + LASXX= 1510 LTotXX= 1510 LenRXX= 1510 + LTotAB= 2376 MaxLAS= 25840 LenRXY= 25840 + NonZer= 29104 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 748246 + 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= 33373897 + LASXX= 1431 LTotXX= 1431 LenRXX= 22610 + LTotAB= 634 MaxLAS= 22610 LenRXY= 634 + NonZer= 25466 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 744140 + 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 = 0.6632456082D-02 E2= -0.1960002015D-01 + alpha-beta T2 = 0.2973591629D-01 E2= -0.8767650030D-01 + beta-beta T2 = 0.3315221960D-02 E2= -0.1001472024D-01 + ANorm= 0.1020325308D+01 + E2 = -0.1200552024D+00 EUMP2 = -0.45958723564076D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.45946718044D+03 E(PMP2)= -0.45958723564D+03 + Leave Link 804 at Wed Mar 27 12:43:05 2019, MaxMem= 33554432 cpu: 0.3 + (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=838500. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + MP4(R+Q)= 0.16077481D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.3986385D-02 conv= 1.00D-05. + RLE energy= -0.1183099905 + E3= -0.14308313D-01 EROMP3= -0.45960154395D+03 + E4(SDQ)= -0.97828144D-03 ROMP4(SDQ)= -0.45960252224D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.11828319 E(Corr)= -459.58546363 + NORM(A)= 0.10197005D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.2837308D-01 conv= 1.00D-05. + RLE energy= -0.1197553023 + DE(Corr)= -0.13237124 E(CORR)= -459.59955168 Delta=-1.41D-02 + NORM(A)= 0.10202088D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.1775631D-01 conv= 1.00D-05. + RLE energy= -0.1869067985 + DE(Corr)= -0.13260222 E(CORR)= -459.59978266 Delta=-2.31D-04 + NORM(A)= 0.10571376D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 3.8932892D-01 conv= 1.00D-05. + RLE energy= -0.1336017020 + DE(Corr)= -0.14385351 E(CORR)= -459.61103394 Delta=-1.13D-02 + NORM(A)= 0.10257314D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.3632304D-02 conv= 1.00D-05. + RLE energy= -0.1338172061 + DE(Corr)= -0.13507533 E(CORR)= -459.60225577 Delta= 8.78D-03 + NORM(A)= 0.10258378D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.1995083D-02 conv= 1.00D-05. + RLE energy= -0.1354005865 + DE(Corr)= -0.13512549 E(CORR)= -459.60230593 Delta=-5.02D-05 + NORM(A)= 0.10265451D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 9.0093280D-05 conv= 1.00D-05. + RLE energy= -0.1353991650 + DE(Corr)= -0.13540040 E(CORR)= -459.60258084 Delta=-2.75D-04 + NORM(A)= 0.10265443D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 2.6119641D-05 conv= 1.00D-05. + RLE energy= -0.1353996081 + DE(Corr)= -0.13539993 E(CORR)= -459.60258037 Delta= 4.69D-07 + NORM(A)= 0.10265446D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 7.0586207D-06 conv= 1.00D-05. + RLE energy= -0.1354001973 + DE(Corr)= -0.13540006 E(CORR)= -459.60258050 Delta=-1.33D-07 + NORM(A)= 0.10265449D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 5.6729732D-07 conv= 1.00D-05. + RLE energy= -0.1354001890 + DE(Corr)= -0.13540019 E(CORR)= -459.60258063 Delta=-1.29D-07 + NORM(A)= 0.10265449D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.3881272D-07 conv= 1.00D-05. + RLE energy= -0.1354001886 + DE(Corr)= -0.13540019 E(CORR)= -459.60258063 Delta= 1.28D-09 + NORM(A)= 0.10265449D+01 + CI/CC converged in 11 iterations to DelEn= 1.28D-09 Conv= 1.00D-07 ErrA1= 1.39D-07 Conv= 1.00D-05 + Largest amplitude= 5.02D-02 + Time for triples= 1.72 seconds. + T4(CCSD)= -0.13326940D-02 + T5(CCSD)= -0.22162043D-04 + CCSD(T)= -0.45960393548D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 12:43:18 2019, MaxMem= 33554432 cpu: 7.0 + (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) (A1G) (?A) (?A) + (?A) + Virtual (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -104.88552 -10.60828 -8.09384 -8.06832 -8.06832 + Alpha occ. eigenvalues -- -1.12870 -0.56596 -0.50267 -0.50267 + Alpha virt. eigenvalues -- 0.69004 0.73251 0.73251 0.78251 0.88953 + Alpha virt. eigenvalues -- 0.90586 0.90586 0.95472 0.95472 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O + Eigenvalues -- -104.88552 -10.60828 -8.09384 -8.06832 -8.06832 + 1 1 Cl 1S 1.00143 -0.27932 0.00000 0.00000 0.00000 + 2 2S -0.00501 1.03648 0.00000 0.00000 0.00000 + 3 3S 0.00075 0.03397 0.00000 0.00000 0.00000 + 4 4S -0.00039 -0.00934 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.99984 0.00000 + 6 5PY 0.00000 0.00000 0.99984 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.99883 + 8 6PX 0.00000 0.00000 0.00000 0.00009 0.00000 + 9 6PY 0.00000 0.00000 0.00009 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00324 + 11 7PX 0.00000 0.00000 0.00000 0.00140 0.00000 + 12 7PY 0.00000 0.00000 0.00140 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00075 + 14 8D 0 0.00001 0.00014 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (A1G)--O O O O V + Eigenvalues -- -1.12870 -0.56596 -0.50267 -0.50267 0.69004 + 1 1 Cl 1S 0.08467 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.30435 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.51587 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.56239 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 -0.26927 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 -0.26927 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 -0.27799 0.29538 + 8 6PX 0.00000 0.65912 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.65912 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.68526 -1.18356 + 11 7PX 0.00000 0.48843 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.48843 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.46207 1.20573 + 14 8D 0 -0.00214 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + V V (T2G)--V (T2G)--V (T2G)--V + Eigenvalues -- 0.73251 0.73251 0.78251 0.88953 0.90586 + 1 1 Cl 1S 0.00000 0.00000 -0.11957 -0.00272 0.00000 + 2 2S 0.00000 0.00000 -0.23198 -0.00648 0.00000 + 3 3S 0.00000 0.00000 -1.83819 -0.04399 0.00000 + 4 4S 0.00000 0.00000 1.88817 0.04751 0.00000 + 5 5PX 0.00000 -0.29998 0.00000 0.00000 0.00000 + 6 5PY -0.29998 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 1.19832 0.00000 0.00000 0.00000 + 9 6PY 1.19832 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 -1.19530 0.00000 0.00000 0.00000 + 12 7PY -1.19530 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 -0.02452 0.99970 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 1.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + (T2G)--V (T2G)--V (T2G)--V + Eigenvalues -- 0.90586 0.95472 0.95472 + 1 1 Cl 1S 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 + 16 8D-1 1.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 1.00000 + 18 8D-2 0.00000 1.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Cl 1S 1.08806 + 2 2S -0.32030 1.16694 + 3 3S 0.03495 -0.12180 0.26727 + 4 4S 0.04983 -0.18084 0.28980 0.31637 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.07219 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.17739 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13012 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 -0.00021 0.00079 -0.00110 -0.00120 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 1.07219 + 7 5PZ 0.00000 1.07493 + 8 6PX 0.00000 0.00000 0.43444 + 9 6PY -0.17739 0.00000 0.00000 0.43444 + 10 6PZ 0.00000 -0.18726 0.00000 0.00000 0.46960 + 11 7PX 0.00000 0.00000 0.32194 0.00000 0.00000 + 12 7PY -0.13012 0.00000 0.00000 0.32194 0.00000 + 13 7PZ 0.00000 -0.12770 0.00000 0.00000 0.31664 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.23857 + 12 7PY 0.00000 0.23857 + 13 7PZ 0.00000 0.00000 0.21351 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Cl 1S 1.08806 + 2 2S -0.32030 1.16694 + 3 3S 0.03495 -0.12180 0.26727 + 4 4S 0.04983 -0.18084 0.28980 0.31637 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.07219 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.17739 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13012 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 -0.00021 0.00079 -0.00110 -0.00120 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 1.07219 + 7 5PZ 0.00000 0.99765 + 8 6PX 0.00000 0.00000 0.43444 + 9 6PY -0.17739 0.00000 0.00000 0.43444 + 10 6PZ 0.00000 0.00323 0.00000 0.00000 0.00001 + 11 7PX 0.00000 0.00000 0.32194 0.00000 0.00000 + 12 7PY -0.13012 0.00000 0.00000 0.32194 0.00000 + 13 7PZ 0.00000 0.00075 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.23857 + 12 7PY 0.00000 0.23857 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Cl 1S 2.17611 + 2 2S -0.17697 2.33388 + 3 3S -0.00367 -0.04031 0.53455 + 4 4S 0.00462 -0.11125 0.48894 0.63273 + 5 5PX 0.00000 0.00000 0.00000 0.00000 2.14438 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.12069 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.02330 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 2.14438 + 7 5PZ 0.00000 2.07258 + 8 6PX 0.00000 0.00000 0.86888 + 9 6PY -0.12069 0.00000 0.00000 0.86888 + 10 6PZ 0.00000 -0.06261 0.00000 0.00000 0.46961 + 11 7PX 0.00000 0.00000 0.39880 0.00000 0.00000 + 12 7PY -0.02330 0.00000 0.00000 0.39880 0.00000 + 13 7PZ 0.00000 -0.01137 0.00000 0.00000 0.19612 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.47714 + 12 7PY 0.00000 0.47714 + 13 7PZ 0.00000 0.00000 0.21351 + 14 8D 0 0.00000 0.00000 0.00000 0.00001 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Cl 1S 2.00009 1.00004 1.00004 0.00000 + 2 2S 2.00536 1.00268 1.00268 0.00000 + 3 3S 0.97950 0.48975 0.48975 0.00000 + 4 4S 1.01504 0.50752 0.50752 0.00000 + 5 5PX 2.00038 1.00019 1.00019 0.00000 + 6 5PY 2.00038 1.00019 1.00019 0.00000 + 7 5PZ 1.99861 0.99979 0.99882 0.00097 + 8 6PX 1.14698 0.57349 0.57349 0.00000 + 9 6PY 1.14698 0.57349 0.57349 0.00000 + 10 6PZ 0.60312 0.60201 0.00111 0.60090 + 11 7PX 0.85263 0.42632 0.42632 0.00000 + 12 7PY 0.85263 0.42632 0.42632 0.00000 + 13 7PZ 0.39827 0.39820 0.00007 0.39813 + 14 8D 0 0.00001 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Cl 17.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Cl 1.000000 + Mulliken charges and spin densities: + 1 2 + 1 Cl 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Cl 0.000000 1.000000 + Electronic spatial extent (au): = 27.3211 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -13.0028 YY= -13.0028 ZZ= -10.7422 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.7535 YY= -0.7535 ZZ= 1.5070 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -14.2893 YYYY= -14.2893 ZZZZ= -10.2341 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.7631 XXZZ= -4.0872 YYZZ= -4.0872 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-1.094374690589D+03 KE= 4.594684274311D+02 + Symmetry AG KE= 3.240771958350D+02 + Symmetry B1G KE=-2.015391551810D-54 + Symmetry B2G KE= 1.081393589955D-37 + Symmetry B3G KE= 1.081393589955D-37 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 4.363885872778D+01 + Symmetry B2U KE= 4.587618643418D+01 + Symmetry B3U KE= 4.587618643418D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -104.885524 137.134701 + 2 (A1G)--O -10.608282 21.799720 + 3 (T1U)--O -8.093836 20.654222 + 4 (T1U)--O -8.068320 20.654222 + 5 (T1U)--O -8.068320 20.615868 + 6 (A1G)--O -1.128696 3.104176 + 7 O -0.565957 2.283871 + 8 O -0.502675 2.283871 + 9 O -0.502675 2.407122 + 10 V 0.690045 3.062836 + 11 V 0.732507 3.147733 + 12 V 0.732507 3.147733 + 13 (T2G)--V 0.782513 3.655089 + 14 (T2G)--V 0.889530 2.100594 + 15 (T2G)--V 0.905856 2.100000 + 16 (T2G)--V 0.905856 2.100000 + 17 (T2G)--V 0.954717 2.100000 + 18 (T2G)--V 0.954717 2.100000 + Total kinetic energy from orbitals= 4.618755491607D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Cl(35) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -2.799181 -2.799181 5.598362 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -2.7992 -146.503 -52.276 -48.868 1.0000 0.0000 0.0000 + 1 Cl(35) Bbb -2.7992 -146.503 -52.276 -48.868 0.0000 1.0000 0.0000 + Bcc 5.5984 293.005 104.552 97.736 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 12:43:19 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\Cl1(2)\LOOS\27-Mar-2019 + \0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\ + \0,2\Cl\\Version=ES64L-G09RevD.01\HF=-459.4671804\MP2=-459.5872356\MP3 + =-459.601544\PUHF=-459.4671804\PMP2-0=-459.5872356\MP4SDQ=-459.6025222 + \CCSD=-459.6025806\CCSD(T)=-459.6039355\RMSD=9.685e-09\PG=OH [O(Cl1)]\ + \@ + + + THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. + -- VLADIMIR NABAKOV + Job cpu time: 0 days 0 hours 0 minutes 9.3 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 12:43:19 2019. diff --git a/G09/Atoms/vdz/small_core/F.g09_zmat b/G09/Atoms/vdz/small_core/F.g09_zmat new file mode 100644 index 0000000..d50f310 --- /dev/null +++ b/G09/Atoms/vdz/small_core/F.g09_zmat @@ -0,0 +1,2 @@ +0,2 +F diff --git a/G09/Atoms/vdz/small_core/F.inp b/G09/Atoms/vdz/small_core/F.inp new file mode 100644 index 0000000..4c6a50c --- /dev/null +++ b/G09/Atoms/vdz/small_core/F.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint + +G2 + +0,2 +F + + diff --git a/G09/Atoms/vdz/small_core/F.out b/G09/Atoms/vdz/small_core/F.out new file mode 100644 index 0000000..8e1f4a1 --- /dev/null +++ b/G09/Atoms/vdz/small_core/F.out @@ -0,0 +1,784 @@ + 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/41745/Gau-2296.inp" -scrdir="/mnt/beegfs/tmpdir/41745/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2297. + + 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 12:43:19 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + F + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 19 + AtmWgt= 18.9984033 + NucSpn= 1 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 2.6288670 + AtZNuc= 9.0000000 + Leave Link 101 at Wed Mar 27 12:43:20 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry F(2) + Framework group OH[O(F)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 12:43:20 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 22 were deleted. + AO basis set (Overlap normalization): + Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.1471000000D+05 0.7229535153D-03 + 0.2207000000D+04 0.5569055564D-02 + 0.5028000000D+03 0.2834429748D-01 + 0.1426000000D+03 0.1067956983D+00 + 0.4647000000D+02 0.2878097307D+00 + 0.1670000000D+02 0.4517054881D+00 + 0.6356000000D+01 0.2668829077D+00 + Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.1471000000D+05 0.9329717475D-05 + 0.5028000000D+03 0.3153039638D-03 + 0.1426000000D+03 -0.3125687006D-02 + 0.4647000000D+02 -0.1184270573D-01 + 0.1670000000D+02 -0.1257376908D+00 + 0.6356000000D+01 -0.9650219096D-01 + 0.1316000000D+01 0.1094036315D+01 + Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.3897000000D+00 0.1000000000D+01 + Atom F1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.2267000000D+02 0.6483402149D-01 + 0.4977000000D+01 0.3405353598D+00 + 0.1347000000D+01 0.7346464068D+00 + Atom F1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.3471000000D+00 0.1000000000D+01 + Atom F1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.1640000000D+01 0.1000000000D+01 + There are 6 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 1 symmetry adapted cartesian basis functions of B2G symmetry. + There are 1 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 2 symmetry adapted cartesian basis functions of B1U symmetry. + There are 2 symmetry adapted cartesian basis functions of B2U symmetry. + There are 2 symmetry adapted cartesian basis functions of B3U symmetry. + There are 5 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 1 symmetry adapted basis functions of B2G symmetry. + There are 1 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 2 symmetry adapted basis functions of B1U symmetry. + There are 2 symmetry adapted basis functions of B2U symmetry. + There are 2 symmetry adapted basis functions of B3U symmetry. + 14 basis functions, 33 primitive gaussians, 15 cartesian basis functions + 5 alpha electrons 4 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 12:43:20 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 14 RedAO= T EigKep= 5.91D-01 NBF= 5 1 1 1 0 2 2 2 + NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2 + Leave Link 302 at Wed Mar 27 12:43:20 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 12:43:20 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 3.47D-01 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -99.2222381603939 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) + Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) + (T2G) + Leave Link 401 at Wed Mar 27 12:43:21 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=855092. + IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566 + LenX= 33530566 LenY= 33529684 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -99.3689482486251 + DIIS: error= 6.67D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -99.3689482486251 IErMin= 1 ErrMin= 6.67D-02 + ErrMax= 6.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-02 BMatP= 2.03D-02 + IDIUse=3 WtCom= 3.33D-01 WtEn= 6.67D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.614 Goal= None Shift= 0.000 + GapD= 1.614 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=3.14D-03 MaxDP=3.13D-02 OVMax= 1.03D-02 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.3716501951579 Delta-E= -0.002701946533 Rises=F Damp=F + DIIS: error= 5.60D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -99.3716501951579 IErMin= 2 ErrMin= 5.60D-03 + ErrMax= 5.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-04 BMatP= 2.03D-02 + IDIUse=3 WtCom= 9.44D-01 WtEn= 5.60D-02 + Coeff-Com: 0.230D-01 0.977D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.217D-01 0.978D+00 + Gap= 1.607 Goal= None Shift= 0.000 + RMSDP=9.34D-04 MaxDP=6.68D-03 DE=-2.70D-03 OVMax= 8.30D-04 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.3718318194682 Delta-E= -0.000181624310 Rises=F Damp=F + DIIS: error= 2.68D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -99.3718318194682 IErMin= 3 ErrMin= 2.68D-03 + ErrMax= 2.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-05 BMatP= 2.91D-04 + IDIUse=3 WtCom= 9.73D-01 WtEn= 2.68D-02 + Coeff-Com: -0.182D-01 0.268D+00 0.751D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.177D-01 0.260D+00 0.757D+00 + Gap= 1.607 Goal= None Shift= 0.000 + RMSDP=2.98D-04 MaxDP=3.14D-03 DE=-1.82D-04 OVMax= 9.41D-04 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.3718614475826 Delta-E= -0.000029628114 Rises=F Damp=F + DIIS: error= 1.78D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -99.3718614475826 IErMin= 4 ErrMin= 1.78D-04 + ErrMax= 1.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-07 BMatP= 6.12D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03 + Coeff-Com: 0.296D-02-0.791D-01-0.184D+00 0.126D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.296D-02-0.789D-01-0.184D+00 0.126D+01 + Gap= 1.607 Goal= None Shift= 0.000 + RMSDP=5.02D-05 MaxDP=4.08D-04 DE=-2.96D-05 OVMax= 1.48D-04 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.3718619401377 Delta-E= -0.000000492555 Rises=F Damp=F + DIIS: error= 1.61D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -99.3718619401377 IErMin= 5 ErrMin= 1.61D-06 + ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-11 BMatP= 4.86D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.392D-03 0.106D-01 0.244D-01-0.169D+00 0.113D+01 + Coeff: -0.392D-03 0.106D-01 0.244D-01-0.169D+00 0.113D+01 + Gap= 1.607 Goal= None Shift= 0.000 + RMSDP=1.86D-07 MaxDP=2.43D-06 DE=-4.93D-07 OVMax= 3.96D-07 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.3718619401494 Delta-E= -0.000000000012 Rises=F Damp=F + DIIS: error= 7.28D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -99.3718619401494 IErMin= 6 ErrMin= 7.28D-08 + ErrMax= 7.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-14 BMatP= 2.17D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.511D-04-0.138D-02-0.318D-02 0.221D-01-0.152D+00 0.113D+01 + Coeff: 0.511D-04-0.138D-02-0.318D-02 0.221D-01-0.152D+00 0.113D+01 + Gap= 1.607 Goal= None Shift= 0.000 + RMSDP=1.16D-08 MaxDP=9.42D-08 DE=-1.17D-11 OVMax= 5.43D-08 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.3718619401495 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 5.95D-09 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -99.3718619401495 IErMin= 7 ErrMin= 5.95D-09 + ErrMax= 5.95D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-16 BMatP= 3.86D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.836D-06 0.238D-04 0.533D-04-0.379D-03 0.198D-02-0.719D-01 + Coeff-Com: 0.107D+01 + Coeff: -0.836D-06 0.238D-04 0.533D-04-0.379D-03 0.198D-02-0.719D-01 + Coeff: 0.107D+01 + Gap= 1.607 Goal= None Shift= 0.000 + RMSDP=7.91D-10 MaxDP=1.01D-08 DE=-5.68D-14 OVMax= 2.36D-09 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -99.3718619401 A.U. after 7 cycles + NFock= 7 Conv=0.79D-09 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 9.937398124718D+01 PE=-2.386479254175D+02 EE= 3.990208223014D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Wed Mar 27 12:43:21 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + Range of M.O.s used for correlation: 1 14 + NBasis= 14 NAE= 5 NBE= 4 NFC= 0 NFV= 0 + NROrb= 14 NOA= 5 NOB= 4 NVA= 9 NVB= 10 + Singles contribution to E2= -0.2652501025D-02 + Leave Link 801 at Wed Mar 27 12:43:21 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= 33387522 + LASXX= 610 LTotXX= 610 LenRXX= 610 + LTotAB= 951 MaxLAS= 8400 LenRXY= 8400 + NonZer= 9870 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 729906 + 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= 33387522 + LASXX= 529 LTotXX= 529 LenRXX= 6720 + LTotAB= 337 MaxLAS= 6720 LenRXY= 337 + NonZer= 7896 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 727953 + 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 = 0.4258747109D-02 E2= -0.2469577873D-01 + alpha-beta T2 = 0.1838466504D-01 E2= -0.1068682507D+00 + beta-beta T2 = 0.2041791285D-02 E2= -0.1183488812D-01 + ANorm= 0.1012533808D+01 + E2 = -0.1460514185D+00 EUMP2 = -0.99517913358680D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.99371861940D+02 E(PMP2)= -0.99517913359D+02 + Leave Link 804 at Wed Mar 27 12:43:21 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=828711. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + MP4(R+Q)= 0.10275302D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 4.9142086D-03 conv= 1.00D-05. + RLE energy= -0.1451897686 + E3= -0.93977915D-02 EROMP3= -0.99527311150D+02 + E4(SDQ)= -0.89596714D-03 ROMP4(SDQ)= -0.99528207117D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.14518432 E(Corr)= -99.517046261 + NORM(A)= 0.10123822D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 7.0781828D-02 conv= 1.00D-05. + RLE energy= -0.1457848540 + DE(Corr)= -0.15446288 E(CORR)= -99.526324817 Delta=-9.28D-03 + NORM(A)= 0.10124787D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 6.7480695D-02 conv= 1.00D-05. + RLE energy= -0.1518153566 + DE(Corr)= -0.15456074 E(CORR)= -99.526422677 Delta=-9.79D-05 + NORM(A)= 0.10135919D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.0932424D-02 conv= 1.00D-05. + RLE energy= -0.1563426039 + DE(Corr)= -0.15563938 E(CORR)= -99.527501324 Delta=-1.08D-03 + NORM(A)= 0.10145847D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.6120620D-03 conv= 1.00D-05. + RLE energy= -0.1561248137 + DE(Corr)= -0.15649796 E(CORR)= -99.528359896 Delta=-8.59D-04 + NORM(A)= 0.10145451D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 2.6061690D-03 conv= 1.00D-05. + RLE energy= -0.1565408583 + DE(Corr)= -0.15646360 E(CORR)= -99.528325541 Delta= 3.44D-05 + NORM(A)= 0.10146409D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 2.6385448D-05 conv= 1.00D-05. + RLE energy= -0.1565400992 + DE(Corr)= -0.15654047 E(CORR)= -99.528402409 Delta=-7.69D-05 + NORM(A)= 0.10146406D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 5.8805367D-06 conv= 1.00D-05. + RLE energy= -0.1565402014 + DE(Corr)= -0.15654014 E(CORR)= -99.528402082 Delta= 3.27D-07 + NORM(A)= 0.10146406D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 9.1414172D-07 conv= 1.00D-05. + RLE energy= -0.1565402013 + DE(Corr)= -0.15654020 E(CORR)= -99.528402144 Delta=-6.19D-08 + NORM(A)= 0.10146406D+01 + CI/CC converged in 9 iterations to DelEn=-6.19D-08 Conv= 1.00D-07 ErrA1= 9.14D-07 Conv= 1.00D-05 + Largest amplitude= 4.75D-02 + Time for triples= 2.67 seconds. + T4(CCSD)= -0.95936070D-03 + T5(CCSD)= 0.42781701D-04 + CCSD(T)= -0.99529318723D+02 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 12:43:32 2019, MaxMem= 33554432 cpu: 6.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (?A) (?A) (?A) + Virtual (?A) (?A) (?A) (A1G) (EG) (T2G) (T2G) (T2G) (EG) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -26.39941 -1.65457 -0.81850 -0.71507 -0.71507 + Alpha virt. eigenvalues -- 1.31859 1.38675 1.38675 1.71998 3.83104 + Alpha virt. eigenvalues -- 3.85587 3.85587 3.93026 3.93026 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O O O O + Eigenvalues -- -26.39941 -1.65457 -0.81850 -0.71507 -0.71507 + 1 1 F 1S 0.99719 -0.23457 0.00000 0.00000 0.00000 + 2 2S 0.01386 0.51441 0.00000 0.00000 0.00000 + 3 3S -0.00250 0.56881 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.68740 0.00000 + 5 4PY 0.00000 0.00000 0.68740 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.71167 + 7 5PX 0.00000 0.00000 0.00000 0.46362 0.00000 + 8 5PY 0.00000 0.00000 0.46362 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.43545 + 10 6D 0 -0.00031 -0.00122 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + V V V (A1G)--V (EG)--V + Eigenvalues -- 1.31859 1.38675 1.38675 1.71998 3.83104 + 1 1 F 1S 0.00000 0.00000 0.00000 -0.08471 0.00036 + 2 2S 0.00000 0.00000 0.00000 1.56341 -0.00548 + 3 3S 0.00000 0.00000 0.00000 -1.52688 0.00666 + 4 4PX 0.00000 0.00000 -0.91872 0.00000 0.00000 + 5 4PY 0.00000 -0.91872 0.00000 0.00000 0.00000 + 6 4PZ -0.90004 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 1.04957 0.00000 0.00000 + 8 5PY 0.00000 1.04957 0.00000 0.00000 0.00000 + 9 5PZ 1.06157 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00391 0.99999 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + (T2G)--V (T2G)--V (T2G)--V (EG)--V + Eigenvalues -- 3.85587 3.85587 3.93026 3.93026 + 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 1.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 1.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 1.00000 + 14 6D-2 0.00000 0.00000 1.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 F 1S 1.04941 + 2 2S -0.10684 0.26481 + 3 3S -0.13592 0.29257 0.32355 + 4 4PX 0.00000 0.00000 0.00000 0.47251 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.47251 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31869 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.31869 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 -0.00002 -0.00063 -0.00069 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.50647 + 7 5PX 0.00000 0.21495 + 8 5PY 0.00000 0.00000 0.21495 + 9 5PZ 0.30989 0.00000 0.00000 0.18961 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 F 1S 1.04941 + 2 2S -0.10684 0.26481 + 3 3S -0.13592 0.29257 0.32355 + 4 4PX 0.00000 0.00000 0.00000 0.47251 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.47251 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31869 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.31869 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 -0.00002 -0.00063 -0.00069 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.00000 + 7 5PX 0.00000 0.21495 + 8 5PY 0.00000 0.00000 0.21495 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 F 1S 2.09881 + 2 2S -0.04944 0.52961 + 3 3S -0.05030 0.46197 0.64710 + 4 4PX 0.00000 0.00000 0.00000 0.94503 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.94503 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31254 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.31254 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.50647 + 7 5PX 0.00000 0.42989 + 8 5PY 0.00000 0.00000 0.42989 + 9 5PZ 0.15196 0.00000 0.00000 0.18961 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 F 1S 1.99907 0.99954 0.99954 0.00000 + 2 2S 0.94215 0.47107 0.47107 0.00000 + 3 3S 1.05878 0.52939 0.52939 0.00000 + 4 4PX 1.25757 0.62878 0.62878 0.00000 + 5 4PY 1.25757 0.62878 0.62878 0.00000 + 6 4PZ 0.65843 0.65843 0.00000 0.65843 + 7 5PX 0.74243 0.37122 0.37122 0.00000 + 8 5PY 0.74243 0.37122 0.37122 0.00000 + 9 5PZ 0.34157 0.34157 0.00000 0.34157 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 F 9.000000 + Atomic-Atomic Spin Densities. + 1 + 1 F 1.000000 + Mulliken charges and spin densities: + 1 2 + 1 F 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 F 0.000000 1.000000 + Electronic spatial extent (au): = 9.9430 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -4.7433 YY= -4.7433 ZZ= -3.8871 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.2854 YY= -0.2854 ZZ= 0.5708 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -2.5452 YYYY= -2.5452 ZZZZ= -1.8270 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -0.8484 XXZZ= -0.7287 YYZZ= -0.7287 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-2.386479254448D+02 KE= 9.937398124718D+01 + Symmetry AG KE= 8.270514271257D+01 + Symmetry B1G KE= 0.000000000000D+00 + Symmetry B2G KE= 1.024234899483D-37 + Symmetry B3G KE= 1.024234899483D-37 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 3.460250014456D+00 + Symmetry B2U KE= 6.604294260079D+00 + Symmetry B3U KE= 6.604294260079D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -26.399410 37.263577 + 2 (A1G)--O -1.654569 4.088995 + 3 O -0.818504 3.302147 + 4 O -0.715066 3.302147 + 5 O -0.715066 3.460250 + 6 V 1.318595 4.242589 + 7 V 1.386748 4.400692 + 8 V 1.386748 4.400692 + 9 (A1G)--V 1.719981 5.189987 + 10 (EG)--V 3.831038 5.739970 + 11 (T2G)--V 3.855866 5.740000 + 12 (T2G)--V 3.855866 5.740000 + 13 (T2G)--V 3.930262 5.740000 + 14 (EG)--V 3.930262 5.740000 + Total kinetic energy from orbitals= 1.028342312616D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 F(19) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -2.984518 -2.984518 5.969035 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -2.9845 -1498.901 -534.845 -499.980 1.0000 0.0000 0.0000 + 1 F(19) Bbb -2.9845 -1498.901 -534.845 -499.980 0.0000 1.0000 0.0000 + Bcc 5.9690 2997.802 1069.690 999.959 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 12:43:33 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\F1(2)\LOOS\27-Mar-2019\ + 0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\ + 0,2\F\\Version=ES64L-G09RevD.01\HF=-99.3718619\MP2=-99.5179134\MP3=-99 + .5273112\PUHF=-99.3718619\PMP2-0=-99.5179134\MP4SDQ=-99.5282071\CCSD=- + 99.5284021\CCSD(T)=-99.5293187\RMSD=7.912e-10\PG=OH [O(F1)]\\@ + + + HERE WE GO...... + SLIDING DOWN THE RAZOR BLADE OF LIFE...... + TOM LEHRER + Job cpu time: 0 days 0 hours 0 minutes 8.2 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 12:43:33 2019. diff --git a/G09/Atoms/vdz/small_core/H.g09_zmat b/G09/Atoms/vdz/small_core/H.g09_zmat new file mode 100644 index 0000000..a89c19f --- /dev/null +++ b/G09/Atoms/vdz/small_core/H.g09_zmat @@ -0,0 +1,2 @@ +0,2 +H diff --git a/G09/Atoms/vdz/small_core/H.inp b/G09/Atoms/vdz/small_core/H.inp new file mode 100644 index 0000000..f3fbb1c --- /dev/null +++ b/G09/Atoms/vdz/small_core/H.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint + +G2 + +0,2 +H + + diff --git a/G09/Atoms/vdz/small_core/H.out b/G09/Atoms/vdz/small_core/H.out new file mode 100644 index 0000000..a8d8291 --- /dev/null +++ b/G09/Atoms/vdz/small_core/H.out @@ -0,0 +1,509 @@ + Entering Gaussian System, Link 0=g09 + Input=H.inp + Output=H.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41745/Gau-2298.inp" -scrdir="/mnt/beegfs/tmpdir/41745/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2299. + + 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 12:43:33 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + H + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 1 + AtmWgt= 1.0078250 + NucSpn= 1 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 2.7928460 + AtZNuc= 1.0000000 + Leave Link 101 at Wed Mar 27 12:43:33 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 1 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry H(2) + Framework group OH[O(H)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 12:43:34 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + AO basis set (Overlap normalization): + Atom H1 Shell 1 S 3 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H1 Shell 2 S 1 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H1 Shell 3 P 1 bf 3 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + There are 2 symmetry adapted cartesian basis functions of AG symmetry. + There are 0 symmetry adapted cartesian basis functions of B1G symmetry. + There are 0 symmetry adapted cartesian basis functions of B2G symmetry. + There are 0 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 1 symmetry adapted cartesian basis functions of B1U symmetry. + There are 1 symmetry adapted cartesian basis functions of B2U symmetry. + There are 1 symmetry adapted cartesian basis functions of B3U symmetry. + There are 2 symmetry adapted basis functions of AG symmetry. + There are 0 symmetry adapted basis functions of B1G symmetry. + There are 0 symmetry adapted basis functions of B2G symmetry. + There are 0 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 1 symmetry adapted basis functions of B1U symmetry. + There are 1 symmetry adapted basis functions of B2U symmetry. + There are 1 symmetry adapted basis functions of B3U symmetry. + 5 basis functions, 7 primitive gaussians, 5 cartesian basis functions + 1 alpha electrons 0 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 12:43:34 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 5 RedAO= T EigKep= 8.91D-01 NBF= 2 0 0 0 0 1 1 1 + NBsUse= 5 1.00D-06 EigRej= -1.00D+00 NBFU= 2 0 0 0 0 1 1 1 + Leave Link 302 at Wed Mar 27 12:43:34 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 12:43:34 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-01 ExpMax= 1.30D+01 ExpMxC= 1.30D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En=-0.460829601745501 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) + Virtual (A1G) (T1U) (T1U) (T1U) + The electronic state of the initial guess is 2-A1G. + Leave Link 401 at Wed Mar 27 12:43:34 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=821977. + IVT= 20304 IEndB= 20304 NGot= 33554432 MDV= 33533518 + LenX= 33533518 LenY= 33532636 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 15 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.496084114007981 + DIIS: error= 2.33D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.496084114007981 IErMin= 1 ErrMin= 2.33D-02 + ErrMax= 2.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-03 BMatP= 2.17D-03 + IDIUse=3 WtCom= 7.67D-01 WtEn= 2.33D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.751 Goal= None Shift= 0.000 + GapD= 0.751 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=1.69D-02 MaxDP=8.51D-02 OVMax= 0.00D+00 + + Cycle 2 Pass 1 IDiag 1: + E=-0.499245919337665 Delta-E= -0.003161805330 Rises=F Damp=F + DIIS: error= 2.35D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.499245919337665 IErMin= 2 ErrMin= 2.35D-03 + ErrMax= 2.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-05 BMatP= 2.17D-03 + IDIUse=3 WtCom= 9.76D-01 WtEn= 2.35D-02 + Coeff-Com: -0.112D+00 0.111D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.110D+00 0.111D+01 + Gap= 0.740 Goal= None Shift= 0.000 + RMSDP=1.94D-03 MaxDP=1.02D-02 DE=-3.16D-03 OVMax= 0.00D+00 + + Cycle 3 Pass 1 IDiag 1: + E=-0.499278387715619 Delta-E= -0.000032468378 Rises=F Damp=F + DIIS: error= 5.17D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.499278387715619 IErMin= 3 ErrMin= 5.17D-05 + ErrMax= 5.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 2.21D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 3 BigCof= 0.00 CofMax= 10.00 Det=-6.78D-21 + Inversion failed. Reducing to 2 matrices. + Coeff-Com: 0.215D-01 0.978D+00 + Coeff: 0.215D-01 0.978D+00 + Gap= 0.740 Goal= None Shift= 0.000 + RMSDP=4.20D-05 MaxDP=2.22D-04 DE=-3.25D-05 OVMax= 0.00D+00 + + Cycle 4 Pass 1 IDiag 1: + E=-0.499278403419484 Delta-E= -0.000000015704 Rises=F Damp=F + DIIS: error= 1.29D-07 at cycle 4 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.499278403419484 IErMin= 3 ErrMin= 1.29D-07 + ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-14 BMatP= 1.07D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 3 BigCof= 0.00 CofMax= 10.00 Det=-1.65D-24 + Inversion failed. Reducing to 2 matrices. + Coeff-Com: 0.249D-02 0.998D+00 + Coeff: 0.249D-02 0.998D+00 + Gap= 0.740 Goal= None Shift= 0.000 + RMSDP=1.04D-07 MaxDP=5.52D-07 DE=-1.57D-08 OVMax= 0.00D+00 + + Cycle 5 Pass 1 IDiag 1: + E=-0.499278403419582 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 7.09D-12 at cycle 5 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.499278403419582 IErMin= 3 ErrMin= 7.09D-12 + ErrMax= 7.09D-12 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-22 BMatP= 6.67D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 3 BigCof= 0.00 CofMax= 10.00 Det=-1.26D-29 + Inversion failed. Reducing to 2 matrices. + Coeff-Com: -0.549D-04 0.100D+01 + Coeff: -0.549D-04 0.100D+01 + Gap= 0.740 Goal= None Shift= 0.000 + RMSDP=5.74D-12 MaxDP=3.03D-11 DE=-9.77D-14 OVMax= 0.00D+00 + + SCF Done: E(ROHF) = -0.499278403420 A.U. after 5 cycles + NFock= 5 Conv=0.57D-11 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 4.992896392672D-01 PE=-9.985680426867D-01 EE= 0.000000000000D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Wed Mar 27 12:43:35 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + Range of M.O.s used for correlation: 1 5 + NBasis= 5 NAE= 1 NBE= 0 NFC= 0 NFV= 0 + NROrb= 5 NOA= 1 NOB= 0 NVA= 4 NVB= 5 + *** There is no correlation energy for this system *** + Singles contribution to E2= -0.1123150196D-30 + Leave Link 801 at Wed Mar 27 12:43:35 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 33448119 + LASXX= 7 LTotXX= 7 LenRXX= 7 + LTotAB= 18 MaxLAS= 75 LenRXY= 75 + NonZer= 90 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 720978 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1000000000D+01 + E2 = -0.1123150196D-30 EUMP2 = -0.49927840341958D+00 + Leave Link 804 at Wed Mar 27 12:43:35 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=801997. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 15 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + Illegal file or unit passed to FileIO. + FileIO: IOper= 2 IFilNo(1)= 0 Len= 0 IPos= 0 Q= 140596316908768 + + + dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536 + defal = F LstWrd = 6160384 FType=2 FMxFil=10000 + + Number 0 0 0 5 7 15 + Base 4327883 4325376 5177344 4194304 4128768 4194308 + End 4390912 4327614 6160384 4194308 4128774 4194311 + End1 4390912 4327614 6160384 4194308 4128774 4194311 + Wr Pntr 4327883 4325376 5177344 4194304 4128768 4194311 + Rd Pntr 4327890 4325376 5177344 4194308 4128774 4194311 + Length 63029 2238 983040 4 6 3 + + Number 16 25 30 110 201 203 + Base 4128774 3997696 4915200 4063232 4194304 4128768 + End 4128786 3997700 4915204 4063236 4194311 4128843 + End1 4128786 4063232 4980736 4128768 4259840 4194304 + Wr Pntr 4128774 3997696 4915204 4063232 4194304 4128768 + Rd Pntr 4128786 3997700 4915204 4063232 4194304 4128768 + Length 12 4 4 4 7 75 + + Number 501 502 503 507 508 514 + Base 458752 720896 983040 1048576 2621440 2818048 + End 459752 725008 983044 1048598 2621470 2818063 + End1 524288 786432 1048576 1114112 2686976 2883584 + Wr Pntr 458752 720896 983040 1048576 2621440 2818048 + Rd Pntr 458752 720896 983040 1048576 2621470 2818048 + Length 1000 4112 4 22 30 15 + + Number 515 516 517 518 520 521 + Base 2752512 2686976 3014656 2949120 2424832 1638400 + End 2752572 2687021 3014661 2949165 2424842 1638435 + End1 2818048 2752512 3080192 3014656 2490368 1703936 + Wr Pntr 2752512 2686976 3014656 2949120 2424832 1638400 + Rd Pntr 2752512 2686976 3014656 2949120 2424832 1638400 + Length 60 45 5 45 10 35 + + Number 522 523 524 526 528 530 + Base 3145728 3080192 3342336 3407872 3473408 3538944 + End 3145738 3080202 3342361 3407897 3473423 3538959 + End1 3211264 3145728 3407872 3473408 3538944 3604480 + Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944 + Rd Pntr 3145738 3080192 3342336 3407872 3473408 3538944 + Length 10 10 25 25 15 15 + + Number 532 534 536 538 540 545 + Base 3735552 3211264 3801088 3866624 3932160 4456448 + End 3735567 3211279 3801103 3866639 3932185 4456476 + End1 3801088 3276800 3866624 3932160 3997696 4521984 + Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448 + Rd Pntr 3735552 3211264 3801103 3866639 3932160 4456448 + Length 15 15 15 15 25 28 + + Number 547 548 549 551 552 559 + Base 4587520 4653056 4718592 1376256 1245184 1900544 + End 4587530 4653106 4718617 1376294 1245203 1900546 + End1 4653056 4718592 4784128 1441792 1310720 1966080 + Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544 + Rd Pntr 4587530 4653056 4718592 1376256 1245184 1900544 + Length 10 50 25 38 19 2 + + Number 561 562 563 564 565 569 + Base 1441792 1179648 3604480 3670016 2162688 4390912 + End 1441793 1185754 3604485 3670021 2162832 4390914 + End1 1507328 1245184 3670016 3735552 2228224 4456448 + Wr Pntr 1441792 1179648 3604480 3670016 2162688 4390912 + Rd Pntr 1441792 1179648 3604480 3670016 2162688 4390912 + Length 1 6106 5 5 144 2 + + Number 571 577 579 580 581 582 + Base 4327868 2097152 1310720 1769472 1835008 2031616 + End 4327883 2097204 1310728 1769552 1835160 2031631 + End1 4327883 2162688 1376256 1835008 1900544 2097152 + Wr Pntr 4327868 2097152 1310720 1769472 1835008 2031616 + Rd Pntr 4327868 2097152 1310720 1769472 1835008 2031616 + Length 15 52 8 80 152 15 + + Number 583 584 598 600 603 605 + Base 1966080 2228224 786432 5111808 2490368 2555904 + End 1966082 2228230 786434 5112878 2490369 2555905 + End1 2031616 2293760 851968 5177344 2555904 2621440 + Wr Pntr 1966080 2228224 786432 5111808 2490368 2555904 + Rd Pntr 1966080 2228224 786432 5111808 2490368 2555904 + Length 2 6 2 1070 1 1 + + Number 606 607 619 634 670 674 + Base 3276800 4521984 2293760 4327614 1703936 1114112 + End 3276810 4521994 2293957 4327868 1704022 1114153 + End1 3342336 4587520 2359296 4327868 1769472 1179648 + Wr Pntr 3276800 4521984 2293760 4327614 1703936 1114112 + Rd Pntr 3276800 4521984 2293760 4327868 1703936 1114112 + Length 10 10 197 254 86 41 + + Number 685 694 695 698 752 760 + Base 2883584 4784128 2359296 1572864 4849664 4259840 + End 2883609 4784138 2359355 1572870 4849665 4259890 + End1 2949120 4849664 2424832 1638400 4915200 4325376 + Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840 + Rd Pntr 2883584 4784128 2359296 1572864 4849665 4259840 + Length 25 10 59 6 1 50 + + Number 761 989 991 992 993 994 + Base 1507328 524288 655360 589824 393216 65536 + End 1507329 544288 661922 589833 393416 65566 + End1 1572864 589824 720896 655360 458752 131072 + Wr Pntr 1507328 524288 655360 589824 393216 65536 + Rd Pntr 1507328 524288 655360 589824 393216 65536 + Length 1 20000 6562 9 200 30 + + Number 995 996 997 998 999 1001 + Base 327680 196608 262144 131072 851968 4980736 + End 327700 196808 262236 131272 954472 4980807 + End1 393216 262144 327680 196608 983040 5046272 + Wr Pntr 327680 196608 262144 131272 851968 4980736 + Rd Pntr 327680 196608 262144 131272 851968 4980736 + Length 20 200 92 200 102504 71 + + Number 2999 + Base 5046272 + End 5046276 + End1 5111808 + Wr Pntr 5046276 + Rd Pntr 5046276 + Length 4 + + + dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 4194304 WInBlk = 65536 + defal = F LstWrd = 131072 FType=2 FMxFil=10000 + + Number 0 508 522 536 538 634 + Base 66060 65536 65766 66030 66045 65776 + End 131072 65566 65776 66045 66060 66030 + End1 131072 65566 65776 66045 66060 66030 + Wr Pntr 66060 65536 65766 66030 66045 65776 + Rd Pntr 66060 65536 65766 66030 66045 65776 + Length 65012 30 10 15 15 254 + + Number 998 + Base 65566 + End 65766 + End1 65766 + Wr Pntr 65566 + Rd Pntr 65566 + Length 200 + + + dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 65536 + defal = T LstWrd = 131072 FType=2 FMxFil=10000 + + Number 0 + Base 65536 + End 131072 + End1 131072 + Wr Pntr 65536 + Rd Pntr 65536 + Length 65536 + Error termination in NtrErr: + NtrErr Called from FileIO. diff --git a/G09/Atoms/vdz/small_core/Li.g09_zmat b/G09/Atoms/vdz/small_core/Li.g09_zmat new file mode 100644 index 0000000..e965a72 --- /dev/null +++ b/G09/Atoms/vdz/small_core/Li.g09_zmat @@ -0,0 +1,2 @@ +0,2 +Li diff --git a/G09/Atoms/vdz/small_core/Li.inp b/G09/Atoms/vdz/small_core/Li.inp new file mode 100644 index 0000000..d09f356 --- /dev/null +++ b/G09/Atoms/vdz/small_core/Li.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint + +G2 + +0,2 +Li + + diff --git a/G09/Atoms/vdz/small_core/Li.out b/G09/Atoms/vdz/small_core/Li.out new file mode 100644 index 0000000..1acf885 --- /dev/null +++ b/G09/Atoms/vdz/small_core/Li.out @@ -0,0 +1,765 @@ + 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/41745/Gau-2300.inp" -scrdir="/mnt/beegfs/tmpdir/41745/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2301. + + 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 12:43:35 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Li + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 7 + AtmWgt= 7.0160045 + NucSpn= 3 + AtZEff= 0.0000000 + NQMom= -4.0100000 + NMagM= 3.2564240 + AtZNuc= 3.0000000 + Leave Link 101 at Wed Mar 27 12:43:36 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Li(2) + Framework group OH[O(Li)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 12:43:36 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 22 were deleted. + AO basis set (Overlap normalization): + Atom Li1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.1469000000D+04 0.7665304626D-03 + 0.2205000000D+03 0.5896079782D-02 + 0.5026000000D+02 0.2969223791D-01 + 0.1424000000D+02 0.1092653906D+00 + 0.4581000000D+01 0.2830626900D+00 + 0.1580000000D+01 0.4538602439D+00 + 0.5640000000D+00 0.2765436939D+00 + Atom Li1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.5026000000D+02 -0.7695385461D-04 + 0.1424000000D+02 -0.1087444359D-02 + 0.4581000000D+01 -0.8649382003D-02 + 0.1580000000D+01 -0.4703338032D-01 + 0.5640000000D+00 -0.1754143293D+00 + 0.7345000000D-01 0.1083711467D+01 + Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.2805000000D-01 0.1000000000D+01 + Atom Li1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.1534000000D+01 0.3800398103D-01 + 0.2749000000D+00 0.2320321186D+00 + 0.7362000000D-01 0.8346314085D+00 + Atom Li1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.2403000000D-01 0.1000000000D+01 + Atom Li1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.1239000000D+00 0.1000000000D+01 + There are 6 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 1 symmetry adapted cartesian basis functions of B2G symmetry. + There are 1 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 2 symmetry adapted cartesian basis functions of B1U symmetry. + There are 2 symmetry adapted cartesian basis functions of B2U symmetry. + There are 2 symmetry adapted cartesian basis functions of B3U symmetry. + There are 5 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 1 symmetry adapted basis functions of B2G symmetry. + There are 1 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 2 symmetry adapted basis functions of B1U symmetry. + There are 2 symmetry adapted basis functions of B2U symmetry. + There are 2 symmetry adapted basis functions of B3U symmetry. + 14 basis functions, 32 primitive gaussians, 15 cartesian basis functions + 2 alpha electrons 1 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 12:43:36 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= 14 RedAO= T EigKep= 3.91D-01 NBF= 5 1 1 1 0 2 2 2 + NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2 + Leave Link 302 at Wed Mar 27 12:43:36 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 12:43:36 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -7.38581788230174 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) + Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G) + (T2G) (T2G) (EG) (EG) + The electronic state of the initial guess is 2-A1G. + Leave Link 401 at Wed Mar 27 12:43:37 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=854722. + IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566 + LenX= 33530566 LenY= 33529684 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -7.43131607714881 + DIIS: error= 1.31D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -7.43131607714881 IErMin= 1 ErrMin= 1.31D-02 + ErrMax= 1.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-04 BMatP= 7.04D-04 + IDIUse=3 WtCom= 8.69D-01 WtEn= 1.31D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.104 Goal= None Shift= 0.000 + GapD= 0.104 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=4.13D-03 MaxDP=3.83D-02 OVMax= 1.85D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -7.43182223232223 Delta-E= -0.000506155173 Rises=F Damp=T + DIIS: error= 6.78D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -7.43182223232223 IErMin= 2 ErrMin= 6.78D-03 + ErrMax= 6.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-04 BMatP= 7.04D-04 + IDIUse=3 WtCom= 9.32D-01 WtEn= 6.78D-02 + Coeff-Com: -0.109D+01 0.209D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.102D+01 0.202D+01 + Gap= 0.086 Goal= None Shift= 0.000 + RMSDP=1.56D-03 MaxDP=1.43D-02 DE=-5.06D-04 OVMax= 1.15D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -7.43238882496196 Delta-E= -0.000566592640 Rises=F Damp=F + DIIS: error= 1.01D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -7.43238882496196 IErMin= 3 ErrMin= 1.01D-03 + ErrMax= 1.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-06 BMatP= 1.97D-04 + IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02 + Coeff-Com: -0.532D+00 0.972D+00 0.560D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.526D+00 0.962D+00 0.564D+00 + Gap= 0.087 Goal= None Shift= 0.000 + RMSDP=8.74D-04 MaxDP=1.21D-02 DE=-5.67D-04 OVMax= 5.95D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -7.43241143305922 Delta-E= -0.000022608097 Rises=F Damp=F + DIIS: error= 5.51D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -7.43241143305922 IErMin= 4 ErrMin= 5.51D-04 + ErrMax= 5.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-06 BMatP= 5.82D-06 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.51D-03 + Coeff-Com: 0.479D+00-0.845D+00-0.260D+01 0.397D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.477D+00-0.840D+00-0.259D+01 0.395D+01 + Gap= 0.087 Goal= None Shift= 0.000 + RMSDP=1.82D-03 MaxDP=2.50D-02 DE=-2.26D-05 OVMax= 1.25D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -7.43241332945381 Delta-E= -0.000001896395 Rises=F Damp=F + DIIS: error= 4.87D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -7.43241332945381 IErMin= 5 ErrMin= 4.87D-04 + ErrMax= 4.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 1.56D-06 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.87D-03 + Large coefficients: NSaved= 5 BigCof= 0.00 CofMax= 10.00 Det=-5.44D-21 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: 0.826D-02-0.565D+00 0.130D+01 0.260D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.822D-02-0.562D+00 0.129D+01 0.263D+00 + Gap= 0.087 Goal= None Shift= 0.000 + RMSDP=8.58D-04 MaxDP=1.19D-02 DE=-1.90D-06 OVMax= 5.87D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -7.43241987930719 Delta-E= -0.000006549853 Rises=F Damp=F + DIIS: error= 3.66D-06 at cycle 6 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -7.43241987930719 IErMin= 5 ErrMin= 3.66D-06 + ErrMax= 3.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-11 BMatP= 1.20D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 5 BigCof= 0.00 CofMax= 10.00 Det=-3.60D-22 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: -0.656D-03-0.535D-03 0.551D-02 0.996D+00 + Coeff: -0.656D-03-0.535D-03 0.551D-02 0.996D+00 + Gap= 0.087 Goal= None Shift= 0.000 + RMSDP=6.44D-06 MaxDP=8.86D-05 DE=-6.55D-06 OVMax= 4.41D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -7.43241987967612 Delta-E= -0.000000000369 Rises=F Damp=F + DIIS: error= 5.51D-09 at cycle 7 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -7.43241987967612 IErMin= 5 ErrMin= 5.51D-09 + ErrMax= 5.51D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-16 BMatP= 6.93D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 5 BigCof= 0.00 CofMax= 10.00 Det=-1.06D-28 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: -0.316D-03 0.423D-03 0.103D+00 0.897D+00 + Coeff: -0.316D-03 0.423D-03 0.103D+00 0.897D+00 + Gap= 0.087 Goal= None Shift= 0.000 + RMSDP=6.47D-09 MaxDP=7.76D-08 DE=-3.69D-10 OVMax= 3.85D-08 + + SCF Done: E(ROHF) = -7.43241987968 A.U. after 7 cycles + NFock= 7 Conv=0.65D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 7.432403460395D+00 PE=-1.714589452708D+01 EE= 2.281071187012D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Wed Mar 27 12:43:37 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + Range of M.O.s used for correlation: 1 14 + NBasis= 14 NAE= 2 NBE= 1 NFC= 0 NFV= 0 + NROrb= 14 NOA= 2 NOB= 1 NVA= 12 NVB= 13 + Singles contribution to E2= -0.5893667013D-06 + Leave Link 801 at Wed Mar 27 12:43:37 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= 2 MOrb= 2 LenV= 33387577 + LASXX= 313 LTotXX= 313 LenRXX= 313 + LTotAB= 471 MaxLAS= 3360 LenRXY= 3360 + NonZer= 3948 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 724569 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 1 LenV= 33387577 + LASXX= 166 LTotXX= 166 LenRXX= 166 + LTotAB= 174 MaxLAS= 1680 LenRXY= 1680 + NonZer= 1974 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 722742 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=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 = 0.2783693378D-05 E2= -0.7968608829D-05 + alpha-beta T2 = 0.5228553728D-04 E2= -0.1849940992D-03 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1000027646D+01 + E2 = -0.1935520747D-03 EUMP2 = -0.74326134317508D+01 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.74324198797D+01 E(PMP2)= -0.74326134318D+01 + Leave Link 804 at Wed Mar 27 12:43:38 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=828711. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + MP4(R+Q)= 0.17104251D-04 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.2411305D-07 conv= 1.00D-05. + RLE energy= -0.0001935433 + E3= -0.17094857D-04 EROMP3= -0.74326305266D+01 + E4(SDQ)= -0.56116652D-05 ROMP4(SDQ)= -0.74326361383D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.19354332E-03 E(Corr)= -7.4326134230 + NORM(A)= 0.10000276D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.9261984D-03 conv= 1.00D-05. + RLE energy= -0.0001935461 + DE(Corr)= -0.21063718E-03 E(CORR)= -7.4326305169 Delta=-1.71D-05 + NORM(A)= 0.10000276D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.9259213D-03 conv= 1.00D-05. + RLE energy= -0.0001934711 + DE(Corr)= -0.21063811E-03 E(CORR)= -7.4326305178 Delta=-9.28D-10 + NORM(A)= 0.10000276D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.9319706D-03 conv= 1.00D-05. + RLE energy= -0.0001933307 + DE(Corr)= -0.21061684E-03 E(CORR)= -7.4326304965 Delta= 2.13D-08 + NORM(A)= 0.10000276D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.9433132D-03 conv= 1.00D-05. + RLE energy= -0.0001943788 + DE(Corr)= -0.21057690E-03 E(CORR)= -7.4326304566 Delta= 3.99D-08 + NORM(A)= 0.10000280D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.8587813D-03 conv= 1.00D-05. + RLE energy= -0.0002174139 + DE(Corr)= -0.21087441E-03 E(CORR)= -7.4326307541 Delta=-2.98D-07 + NORM(A)= 0.10000379D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 2.1834883D-07 conv= 1.00D-05. + RLE energy= -0.0002174135 + DE(Corr)= -0.21741362E-03 E(CORR)= -7.4326372933 Delta=-6.54D-06 + NORM(A)= 0.10000378D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 3.0446735D-08 conv= 1.00D-05. + RLE energy= -0.0002174135 + DE(Corr)= -0.21741353E-03 E(CORR)= -7.4326372932 Delta= 9.13D-11 + NORM(A)= 0.10000378D+01 + CI/CC converged in 8 iterations to DelEn= 9.13D-11 Conv= 1.00D-07 ErrA1= 3.04D-08 Conv= 1.00D-05 + Largest amplitude= 3.59D-03 + Time for triples= 0.45 seconds. + T4(CCSD)= -0.23827127D-06 + T5(CCSD)= -0.13620034D-08 + CCSD(T)= -0.74326375328D+01 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 12:43:41 2019, MaxMem= 33554432 cpu: 1.7 + (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) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) + (T2G) (T2G) (T2G) (EG) + The electronic state is 2-A1G. + Alpha occ. eigenvalues -- -2.48467 -0.19631 + Alpha virt. eigenvalues -- 0.02441 0.02441 0.02441 0.14324 0.15722 + Alpha virt. eigenvalues -- 0.15722 0.15722 0.34905 0.34905 0.34905 + Alpha virt. eigenvalues -- 0.34905 0.34905 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V + Eigenvalues -- -2.48467 -0.19631 0.02441 0.02441 0.02441 + 1 1 Li 1S 0.99931 -0.15654 0.00000 0.00000 0.00000 + 2 2S 0.00900 0.53068 0.00000 0.00000 0.00000 + 3 3S -0.00318 0.51766 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.15856 + 5 4PY 0.00000 0.00000 0.00000 0.15856 0.00000 + 6 4PZ 0.00000 0.00000 0.15856 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.89298 + 8 5PY 0.00000 0.00000 0.00000 0.89298 0.00000 + 9 5PZ 0.00000 0.00000 0.89298 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (A1G)--V (T1U)--V (T1U)--V (T1U)--V (EG)--V + Eigenvalues -- 0.14324 0.15722 0.15722 0.15722 0.34905 + 1 1 Li 1S -0.05100 0.00000 0.00000 0.00000 0.00000 + 2 2S -1.89469 0.00000 0.00000 0.00000 0.00000 + 3 3S 1.90662 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 1.27333 0.00000 + 5 4PY 0.00000 0.00000 1.27333 0.00000 0.00000 + 6 4PZ 0.00000 1.27333 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 -0.92146 0.00000 + 8 5PY 0.00000 0.00000 -0.92146 0.00000 0.00000 + 9 5PZ 0.00000 -0.92146 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 -0.43357 + 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 0.90112 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + (T2G)--V (T2G)--V (T2G)--V (EG)--V + Eigenvalues -- 0.34905 0.34905 0.34905 0.34905 + 1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.90112 + 11 6D+1 0.00000 1.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 1.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.43357 + 14 6D-2 1.00000 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Li 1S 1.02312 + 2 2S -0.07408 0.28170 + 3 3S -0.08421 0.27468 0.26798 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.00000 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Li 1S 0.99862 + 2 2S 0.00899 0.00008 + 3 3S -0.00318 -0.00003 0.00001 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.00000 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Li 1S 2.02174 + 2 2S -0.00849 0.28178 + 3 3S -0.01381 0.23653 0.26799 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.00000 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Li 1S 1.99945 1.00016 0.99929 0.00087 + 2 2S 0.50983 0.50860 0.00123 0.50737 + 3 3S 0.49072 0.49124 -0.00052 0.49175 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Li 3.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Li 1.000000 + Mulliken charges and spin densities: + 1 2 + 1 Li 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 Li 0.000000 1.000000 + Electronic spatial extent (au): = 18.5975 + 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= -8.3381 YY= -8.3381 ZZ= -8.3381 + 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= -42.1863 YYYY= -42.1863 ZZZZ= -42.1863 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -14.0621 XXZZ= -14.0621 YYZZ= -14.0621 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-1.714589452652D+01 KE= 7.432403460395D+00 + Symmetry AG KE= 7.432403460395D+00 + Symmetry B1G KE= 4.684078598179D-63 + Symmetry B2G KE= 3.475470436205D-63 + Symmetry B3G KE= 5.907072915345D-63 + 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 -2.484672 3.611753 + 2 (A1G)--O -0.196306 0.208897 + 3 (T1U)--V 0.024408 0.070557 + 4 (T1U)--V 0.024408 0.070557 + 5 (T1U)--V 0.024408 0.070557 + 6 (A1G)--V 0.143241 0.238260 + 7 (T1U)--V 0.157218 0.320659 + 8 (T1U)--V 0.157218 0.320659 + 9 (T1U)--V 0.157218 0.320659 + 10 (EG)--V 0.349050 0.433650 + 11 (T2G)--V 0.349050 0.433650 + 12 (T2G)--V 0.349050 0.433650 + 13 (T2G)--V 0.349050 0.433650 + 14 (EG)--V 0.349050 0.433650 + Total kinetic energy from orbitals= 7.641300876279D+00 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Li(7) 0.15928 276.71770 98.73975 92.30309 + -------------------------------------------------------- + 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 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 12:43:42 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\Li1(2)\LOOS\27-Mar-2019 + \0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\ + \0,2\Li\\Version=ES64L-G09RevD.01\State=2-A1G\HF=-7.4324199\MP2=-7.432 + 6134\MP3=-7.4326305\PUHF=-7.4324199\PMP2-0=-7.4326134\MP4SDQ=-7.432636 + 1\CCSD=-7.4326373\CCSD(T)=-7.4326375\RMSD=6.470e-09\PG=OH [O(Li1)]\\@ + + + Change starts when someone sees the next step. + -- William Drayton + Job cpu time: 0 days 0 hours 0 minutes 3.5 seconds. + File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 12:43:42 2019. diff --git a/G09/Atoms/vdz/small_core/Mg.g09_zmat b/G09/Atoms/vdz/small_core/Mg.g09_zmat new file mode 100644 index 0000000..2d715bb --- /dev/null +++ b/G09/Atoms/vdz/small_core/Mg.g09_zmat @@ -0,0 +1,2 @@ +0,1 +Mg diff --git a/G09/Atoms/vdz/small_core/Mg.inp b/G09/Atoms/vdz/small_core/Mg.inp new file mode 100644 index 0000000..cc4f3cc --- /dev/null +++ b/G09/Atoms/vdz/small_core/Mg.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint + +G2 + +0,1 +Mg + + diff --git a/G09/Atoms/vdz/small_core/Mg.out b/G09/Atoms/vdz/small_core/Mg.out new file mode 100644 index 0000000..7e65cdb --- /dev/null +++ b/G09/Atoms/vdz/small_core/Mg.out @@ -0,0 +1,898 @@ + Entering Gaussian System, Link 0=g09 + Input=Mg.inp + Output=Mg.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41745/Gau-2302.inp" -scrdir="/mnt/beegfs/tmpdir/41745/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2303. + + 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 12:43:42 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Mg + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 24 + AtmWgt= 23.9850450 + NucSpn= 0 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 0.0000000 + AtZNuc= 12.0000000 + Leave Link 101 at Wed Mar 27 12:43:42 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 12 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Mg + Framework group OH[O(Mg)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 12 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 12:43:42 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 50 were deleted. + AO basis set (Overlap normalization): + Atom Mg1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.4739000000D+05 0.3467662484D-03 + 0.7108000000D+04 0.2686481941D-02 + 0.1618000000D+04 0.1386681444D-01 + 0.4584000000D+03 0.5529708347D-01 + 0.1493000000D+03 0.1700642679D+00 + 0.5359000000D+02 0.3656786428D+00 + 0.2070000000D+02 0.4085680851D+00 + 0.8384000000D+01 0.1353775884D+00 + 0.8787000000D+00 -0.4414031002D-02 + Atom Mg1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.1618000000D+04 -0.7145943024D-04 + 0.4584000000D+03 -0.3182948146D-03 + 0.1493000000D+03 -0.4831866309D-02 + 0.5359000000D+02 -0.2242972788D-01 + 0.2070000000D+02 -0.9547925500D-01 + 0.8384000000D+01 -0.7960240423D-04 + 0.2542000000D+01 0.5557678059D+00 + 0.8787000000D+00 0.5317480682D+00 + Atom Mg1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1618000000D+04 0.4294659368D-05 + 0.4584000000D+03 -0.1746899398D-04 + 0.5359000000D+02 -0.7553248838D-03 + 0.2070000000D+02 -0.3542605781D-03 + 0.8384000000D+01 -0.2005988054D-02 + 0.2542000000D+01 -0.1539999523D-01 + 0.8787000000D+00 -0.2464807316D+00 + 0.1077000000D+00 0.1099124417D+01 + Atom Mg1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.3999000000D-01 0.1000000000D+01 + Atom Mg1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.1799000000D+03 0.5390009359D-02 + 0.4214000000D+02 0.3930100083D-01 + 0.1313000000D+02 0.1577015549D+00 + 0.4628000000D+01 0.3590862890D+00 + 0.1670000000D+01 0.4581225267D+00 + 0.5857000000D+00 0.2159579201D+00 + Atom Mg1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.4214000000D+02 0.3016265325D-03 + 0.1313000000D+02 -0.1595528814D-02 + 0.4628000000D+01 0.1222971338D-02 + 0.1670000000D+01 -0.2696652489D-01 + 0.5857000000D+00 0.4379777154D-01 + 0.1311000000D+00 0.9818649817D+00 + Atom Mg1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.4112000000D-01 0.1000000000D+01 + Atom Mg1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.1870000000D+00 0.1000000000D+01 + There are 7 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 1 symmetry adapted cartesian basis functions of B2G symmetry. + There are 1 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 3 symmetry adapted cartesian basis functions of B1U symmetry. + There are 3 symmetry adapted cartesian basis functions of B2U symmetry. + There are 3 symmetry adapted cartesian basis functions of B3U symmetry. + There are 6 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 1 symmetry adapted basis functions of B2G symmetry. + There are 1 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 3 symmetry adapted basis functions of B1U symmetry. + There are 3 symmetry adapted basis functions of B2U symmetry. + There are 3 symmetry adapted basis functions of B3U symmetry. + 18 basis functions, 71 primitive gaussians, 19 cartesian basis functions + 6 alpha electrons 6 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 12:43:42 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= 18 RedAO= T EigKep= 4.09D-01 NBF= 6 1 1 1 0 3 3 3 + NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 6 1 1 1 0 3 3 3 + Leave Link 302 at Wed Mar 27 12:43:43 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 12:43:43 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 4.00D-02 ExpMax= 4.74D+04 ExpMxC= 1.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -199.329413360966 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) + The electronic state of the initial guess is 1-A1G. + Leave Link 401 at Wed Mar 27 12:43:43 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=876837. + IVT= 20557 IEndB= 20557 NGot= 33554432 MDV= 33527168 + LenX= 33527168 LenY= 33526286 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -199.602530134605 + DIIS: error= 2.38D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -199.602530134605 IErMin= 1 ErrMin= 2.38D-02 + ErrMax= 2.38D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-03 BMatP= 8.11D-03 + IDIUse=3 WtCom= 7.62D-01 WtEn= 2.38D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.308 Goal= None Shift= 0.000 + GapD= 0.308 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=4.20D-03 MaxDP=2.18D-02 OVMax= 9.41D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -199.605308250525 Delta-E= -0.002778115920 Rises=F Damp=T + DIIS: error= 1.19D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -199.605308250525 IErMin= 2 ErrMin= 1.19D-02 + ErrMax= 1.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-03 BMatP= 8.11D-03 + IDIUse=3 WtCom= 8.81D-01 WtEn= 1.19D-01 + Coeff-Com: -0.108D+01 0.208D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.950D+00 0.195D+01 + Gap= 0.298 Goal= None Shift= 0.000 + RMSDP=2.63D-03 MaxDP=2.38D-02 DE=-2.78D-03 OVMax= 5.82D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -199.608291141106 Delta-E= -0.002982890581 Rises=F Damp=F + DIIS: error= 4.32D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -199.608291141106 IErMin= 3 ErrMin= 4.32D-04 + ErrMax= 4.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-06 BMatP= 2.19D-03 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.32D-03 + Coeff-Com: 0.375D+00-0.739D+00 0.136D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.373D+00-0.735D+00 0.136D+01 + Gap= 0.298 Goal= None Shift= 0.000 + RMSDP=4.45D-04 MaxDP=5.62D-03 DE=-2.98D-03 OVMax= 1.25D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -199.608296932231 Delta-E= -0.000005791124 Rises=F Damp=F + DIIS: error= 2.81D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -199.608296932231 IErMin= 4 ErrMin= 2.81D-05 + ErrMax= 2.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-09 BMatP= 1.25D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.250D-01 0.496D-01-0.151D+00 0.113D+01 + Coeff: -0.250D-01 0.496D-01-0.151D+00 0.113D+01 + Gap= 0.298 Goal= None Shift= 0.000 + RMSDP=3.30D-05 MaxDP=4.14D-04 DE=-5.79D-06 OVMax= 6.53D-08 + + Cycle 5 Pass 1 IDiag 1: + E= -199.608296959347 Delta-E= -0.000000027116 Rises=F Damp=F + DIIS: error= 6.43D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -199.608296959347 IErMin= 5 ErrMin= 6.43D-07 + ErrMax= 6.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-12 BMatP= 4.56D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.136D-02-0.273D-02 0.866D-02-0.819D-01 0.107D+01 + Coeff: 0.136D-02-0.273D-02 0.866D-02-0.819D-01 0.107D+01 + Gap= 0.298 Goal= None Shift= 0.000 + RMSDP=5.84D-07 MaxDP=7.43D-06 DE=-2.71D-08 OVMax= 1.70D-07 + + Cycle 6 Pass 1 IDiag 1: + E= -199.608296959356 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 5.96D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -199.608296959356 IErMin= 6 ErrMin= 5.96D-09 + ErrMax= 5.96D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-16 BMatP= 2.84D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.207D-03 0.413D-03-0.127D-02 0.120D-01-0.164D+00 0.115D+01 + Coeff: -0.207D-03 0.413D-03-0.127D-02 0.120D-01-0.164D+00 0.115D+01 + Gap= 0.298 Goal= None Shift= 0.000 + RMSDP=4.30D-09 MaxDP=5.09D-08 DE=-9.44D-12 OVMax= 5.11D-09 + + SCF Done: E(ROHF) = -199.608296959 A.U. after 6 cycles + NFock= 6 Conv=0.43D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.995971876924D+02 PE=-4.790206976573D+02 EE= 7.981521300559D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Wed Mar 27 12:43:43 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= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 4.00D-02 ExpMax= 4.74D+04 ExpMxC= 1.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.41D-05 + Largest core mixing into a valence orbital is 1.29D-05 + Largest valence mixing into a core orbital is 1.41D-05 + Largest core mixing into a valence orbital is 1.29D-05 + Range of M.O.s used for correlation: 2 18 + NBasis= 18 NAE= 6 NBE= 6 NFC= 1 NFV= 0 + NROrb= 17 NOA= 5 NOB= 5 NVA= 12 NVB= 12 + Singles contribution to E2= -0.2452417279D-16 + Leave Link 801 at Wed Mar 27 12:43:44 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33373813 + LASXX= 1195 LTotXX= 1195 LenRXX= 1195 + LTotAB= 1683 MaxLAS= 16150 LenRXY= 16150 + NonZer= 18190 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 738241 + 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= 33373813 + LASXX= 1195 LTotXX= 1195 LenRXX= 16150 + LTotAB= 840 MaxLAS= 16150 LenRXY= 840 + NonZer= 18190 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 737886 + 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 = 0.1377419505D-03 E2= -0.5655808155D-03 + alpha-beta T2 = 0.2688387927D-01 E2= -0.2378014448D-01 + beta-beta T2 = 0.1377419505D-03 E2= -0.5655808155D-03 + ANorm= 0.1013488709D+01 + E2 = -0.2491130611D-01 EUMP2 = -0.19963320826547D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.19960829696D+03 E(PMP2)= -0.19963320827D+03 + Leave Link 804 at Wed Mar 27 12:43:44 2019, MaxMem= 33554432 cpu: 0.3 + (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=838500. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.76819855D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.8071344D-03 conv= 1.00D-05. + RLE energy= -0.0243057312 + E3= -0.70613228D-02 EROMP3= -0.19964026959D+03 + E4(SDQ)= -0.25962256D-02 ROMP4(SDQ)= -0.19964286581D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.24290643E-01 E(Corr)= -199.63258760 + NORM(A)= 0.10127139D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 8.1638311D-02 conv= 1.00D-05. + RLE energy= -0.0247206868 + DE(Corr)= -0.31159370E-01 E(CORR)= -199.63945633 Delta=-6.87D-03 + NORM(A)= 0.10132749D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 7.8559336D-02 conv= 1.00D-05. + RLE energy= -0.0212559247 + DE(Corr)= -0.31324384E-01 E(CORR)= -199.63962134 Delta=-1.65D-04 + NORM(A)= 0.10090037D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.0075186D-01 conv= 1.00D-05. + RLE energy= -0.0319622808 + DE(Corr)= -0.29821089E-01 E(CORR)= -199.63811805 Delta= 1.50D-03 + NORM(A)= 0.10266332D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.9673198D-02 conv= 1.00D-05. + RLE energy= -0.0379866408 + DE(Corr)= -0.34463632E-01 E(CORR)= -199.64276059 Delta=-4.64D-03 + NORM(A)= 0.10419616D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.2393445D-02 conv= 1.00D-05. + RLE energy= -0.0361435787 + DE(Corr)= -0.36939722E-01 E(CORR)= -199.64523668 Delta=-2.48D-03 + NORM(A)= 0.10368392D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 5.4362752D-04 conv= 1.00D-05. + RLE energy= -0.0362265967 + DE(Corr)= -0.36189789E-01 E(CORR)= -199.64448675 Delta= 7.50D-04 + NORM(A)= 0.10370737D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.9921078D-05 conv= 1.00D-05. + RLE energy= -0.0362286450 + DE(Corr)= -0.36225626E-01 E(CORR)= -199.64452259 Delta=-3.58D-05 + NORM(A)= 0.10370797D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.5570332D-05 conv= 1.00D-05. + RLE energy= -0.0362253400 + DE(Corr)= -0.36226687E-01 E(CORR)= -199.64452365 Delta=-1.06D-06 + NORM(A)= 0.10370701D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.9182079D-06 conv= 1.00D-05. + RLE energy= -0.0362251557 + DE(Corr)= -0.36225236E-01 E(CORR)= -199.64452219 Delta= 1.45D-06 + NORM(A)= 0.10370695D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 5.3168244D-07 conv= 1.00D-05. + RLE energy= -0.0362251427 + DE(Corr)= -0.36225151E-01 E(CORR)= -199.64452211 Delta= 8.51D-08 + NORM(A)= 0.10370694D+01 + CI/CC converged in 11 iterations to DelEn= 8.51D-08 Conv= 1.00D-07 ErrA1= 5.32D-07 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 6 6 9 9 -0.114439D+00 + ABAB 6 6 8 8 -0.114439D+00 + ABAB 6 6 7 7 -0.114439D+00 + Largest amplitude= 1.14D-01 + Time for triples= 5.52 seconds. + T4(CCSD)= -0.17356106D-03 + T5(CCSD)= -0.21459438D-05 + CCSD(T)= -0.19964469782D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 12:44:05 2019, MaxMem= 33554432 cpu: 13.0 + (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) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) + (T2G) (T2G) (T2G) (EG) + The electronic state is 1-A1G. + Alpha occ. eigenvalues -- -49.03170 -3.76720 -2.28154 -2.28154 -2.28154 + Alpha occ. eigenvalues -- -0.25300 + Alpha virt. eigenvalues -- 0.04483 0.04483 0.04483 0.18601 0.28311 + Alpha virt. eigenvalues -- 0.28311 0.28311 0.46019 0.46019 0.46019 + Alpha virt. eigenvalues -- 0.46019 0.46019 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O + Eigenvalues -- -49.03170 -3.76720 -2.28154 -2.28154 -2.28154 + 1 1 Mg 1S 0.99787 -0.25115 0.00000 0.00000 0.00000 + 2 2S 0.00883 1.02698 0.00000 0.00000 0.00000 + 3 3S 0.00003 0.01985 0.00000 0.00000 0.00000 + 4 4S -0.00001 -0.00828 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.99844 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.99844 + 7 5PZ 0.00000 0.00000 0.00000 0.99844 0.00000 + 8 6PX 0.00000 0.00000 0.00679 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00679 + 10 6PZ 0.00000 0.00000 0.00000 0.00679 0.00000 + 11 7PX 0.00000 0.00000 -0.00013 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 -0.00013 + 13 7PZ 0.00000 0.00000 0.00000 -0.00013 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (A1G)--O (T1U)--V (T1U)--V (T1U)--V (A1G)--V + Eigenvalues -- -0.25300 0.04483 0.04483 0.04483 0.18601 + 1 1 Mg 1S 0.04835 0.00000 0.00000 0.00000 -0.05591 + 2 2S -0.22584 0.00000 0.00000 0.00000 -0.02604 + 3 3S 0.55166 0.00000 0.00000 0.00000 -1.84896 + 4 4S 0.50900 0.00000 0.00000 0.00000 1.86803 + 5 5PX 0.00000 0.00000 -0.09783 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 -0.09783 0.00000 + 7 5PZ 0.00000 -0.09783 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.14153 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.14153 0.00000 + 10 6PZ 0.00000 0.14153 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.90457 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.90457 0.00000 + 13 7PZ 0.00000 0.90457 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (T1U)--V (T1U)--V (T1U)--V (EG)--V (T2G)--V + Eigenvalues -- 0.28311 0.28311 0.28311 0.46019 0.46019 + 1 1 Mg 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 -0.25103 0.00000 0.00000 + 6 5PY 0.00000 -0.25103 0.00000 0.00000 0.00000 + 7 5PZ -0.25103 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 1.37482 0.00000 0.00000 + 9 6PY 0.00000 1.37482 0.00000 0.00000 0.00000 + 10 6PZ 1.37482 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 -1.00033 0.00000 0.00000 + 12 7PY 0.00000 -1.00033 0.00000 0.00000 0.00000 + 13 7PZ -1.00033 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.93631 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 -0.35117 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 1.00000 + 16 17 18 + (T2G)--V (T2G)--V (EG)--V + Eigenvalues -- 0.46019 0.46019 0.46019 + 1 1 Mg 1S 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.35117 + 15 8D+1 1.00000 0.00000 0.00000 + 16 8D-1 0.00000 1.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.93631 + 18 8D-2 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Mg 1S 1.06117 + 2 2S -0.26004 1.10576 + 3 3S 0.02171 -0.10420 0.30472 + 4 4S 0.02668 -0.12346 0.28063 0.25915 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.99688 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00678 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00013 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.99688 + 7 5PZ 0.00000 0.99688 + 8 6PX 0.00000 0.00000 0.00005 + 9 6PY 0.00678 0.00000 0.00000 0.00005 + 10 6PZ 0.00000 0.00678 0.00000 0.00000 0.00005 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY -0.00013 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 -0.00013 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Mg 1S 1.06117 + 2 2S -0.26004 1.10576 + 3 3S 0.02171 -0.10420 0.30472 + 4 4S 0.02668 -0.12346 0.28063 0.25915 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.99688 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00678 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00013 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.99688 + 7 5PZ 0.00000 0.99688 + 8 6PX 0.00000 0.00000 0.00005 + 9 6PY 0.00678 0.00000 0.00000 0.00005 + 10 6PZ 0.00000 0.00678 0.00000 0.00000 0.00005 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY -0.00013 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 -0.00013 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Mg 1S 2.12234 + 2 2S -0.12305 2.21152 + 3 3S -0.00048 -0.03772 0.60944 + 4 4S 0.00118 -0.05038 0.47964 0.51830 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.99375 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00310 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00002 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 1.99375 + 7 5PZ 0.00000 1.99375 + 8 6PX 0.00000 0.00000 0.00009 + 9 6PY 0.00310 0.00000 0.00000 0.00009 + 10 6PZ 0.00000 0.00310 0.00000 0.00000 0.00009 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY -0.00002 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Mg 1S 1.99999 1.00000 1.00000 0.00000 + 2 2S 2.00038 1.00019 1.00019 0.00000 + 3 3S 1.05088 0.52544 0.52544 0.00000 + 4 4S 0.94875 0.47438 0.47438 0.00000 + 5 5PX 1.99683 0.99842 0.99842 0.00000 + 6 5PY 1.99683 0.99842 0.99842 0.00000 + 7 5PZ 1.99683 0.99842 0.99842 0.00000 + 8 6PX 0.00319 0.00159 0.00159 0.00000 + 9 6PY 0.00319 0.00159 0.00159 0.00000 + 10 6PZ 0.00319 0.00159 0.00159 0.00000 + 11 7PX -0.00002 -0.00001 -0.00001 0.00000 + 12 7PY -0.00002 -0.00001 -0.00001 0.00000 + 13 7PZ -0.00002 -0.00001 -0.00001 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Mg 12.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Mg 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Mg 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Mg 0.000000 0.000000 + Electronic spatial extent (au): = 29.5397 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -13.2440 YY= -13.2440 ZZ= -13.2440 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -41.0984 YYYY= -41.0984 ZZZZ= -41.0984 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -13.6995 XXZZ= -13.6995 YYZZ= -13.6995 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-4.790206976546D+02 KE= 1.995971876924D+02 + Symmetry AG KE= 1.531056240364D+02 + Symmetry B1G KE= 9.688571805374D-63 + Symmetry B2G KE= 9.118060934584D-63 + Symmetry B3G KE= 1.130909373118D-62 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 1.549718788533D+01 + Symmetry B2U KE= 1.549718788533D+01 + Symmetry B3U KE= 1.549718788533D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -49.031699 67.271211 + 2 (A1G)--O -3.767204 8.744374 + 3 (T1U)--O -2.281545 7.748594 + 4 (T1U)--O -2.281545 7.748594 + 5 (T1U)--O -2.281545 7.748594 + 6 (A1G)--O -0.253004 0.537227 + 7 (T1U)--V 0.044827 0.187717 + 8 (T1U)--V 0.044827 0.187717 + 9 (T1U)--V 0.044827 0.187717 + 10 (A1G)--V 0.186015 0.544896 + 11 (T1U)--V 0.283110 0.900165 + 12 (T1U)--V 0.283110 0.900165 + 13 (T1U)--V 0.283110 0.900165 + 14 (EG)--V 0.460186 0.654500 + 15 (T2G)--V 0.460186 0.654500 + 16 (T2G)--V 0.460186 0.654500 + 17 (T2G)--V 0.460186 0.654500 + 18 (EG)--V 0.460186 0.654500 + Total kinetic energy from orbitals= 1.995971876924D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Mg(25) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Mg(25) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 12:44:05 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\Mg1\LOOS\27-Mar-2019\0\ + \#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\0, + 1\Mg\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-199.608297\MP2=-199.633 + 2083\MP3=-199.6402696\PUHF=-199.608297\PMP2-0=-199.6332083\MP4SDQ=-199 + .6428658\CCSD=-199.6445221\CCSD(T)=-199.6446978\RMSD=4.298e-09\PG=OH [ + O(Mg1)]\\@ + + + Money is a good servant but a bad master. + -- French Proverb + Job cpu time: 0 days 0 hours 0 minutes 15.1 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 12:44:05 2019. diff --git a/G09/Atoms/vdz/small_core/N.g09_zmat b/G09/Atoms/vdz/small_core/N.g09_zmat new file mode 100644 index 0000000..738dbeb --- /dev/null +++ b/G09/Atoms/vdz/small_core/N.g09_zmat @@ -0,0 +1,2 @@ +0,4 +N diff --git a/G09/Atoms/vdz/small_core/N.inp b/G09/Atoms/vdz/small_core/N.inp new file mode 100644 index 0000000..8dc665b --- /dev/null +++ b/G09/Atoms/vdz/small_core/N.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint + +G2 + +0,4 +N + + diff --git a/G09/Atoms/vdz/small_core/N.out b/G09/Atoms/vdz/small_core/N.out new file mode 100644 index 0000000..e07e642 --- /dev/null +++ b/G09/Atoms/vdz/small_core/N.out @@ -0,0 +1,774 @@ + 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/41745/Gau-2305.inp" -scrdir="/mnt/beegfs/tmpdir/41745/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2306. + + 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 12:44:05 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 4 + N + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 14 + AtmWgt= 14.0030740 + NucSpn= 2 + AtZEff= 0.0000000 + NQMom= 2.0440000 + NMagM= 0.4037610 + AtZNuc= 7.0000000 + Leave Link 101 at Wed Mar 27 12:44:06 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 7 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry N(4) + Framework group OH[O(N)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 12:44:06 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 22 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.2248000000D+00 0.1000000000D+01 + Atom N1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.2185000000D+00 0.1000000000D+01 + Atom N1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.8170000000D+00 0.1000000000D+01 + There are 6 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 1 symmetry adapted cartesian basis functions of B2G symmetry. + There are 1 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 2 symmetry adapted cartesian basis functions of B1U symmetry. + There are 2 symmetry adapted cartesian basis functions of B2U symmetry. + There are 2 symmetry adapted cartesian basis functions of B3U symmetry. + There are 5 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 1 symmetry adapted basis functions of B2G symmetry. + There are 1 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 2 symmetry adapted basis functions of B1U symmetry. + There are 2 symmetry adapted basis functions of B2U symmetry. + There are 2 symmetry adapted basis functions of B3U symmetry. + 14 basis functions, 33 primitive gaussians, 15 cartesian basis functions + 5 alpha electrons 2 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 12:44:06 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= 14 RedAO= T EigKep= 5.77D-01 NBF= 5 1 1 1 0 2 2 2 + NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2 + Leave Link 302 at Wed Mar 27 12:44:06 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 12:44:06 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.19D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -54.1284620221583 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) + Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) + (T2G) + The electronic state of the initial guess is 4-A1G. + Leave Link 401 at Wed Mar 27 12:44:07 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=855092. + IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566 + LenX= 33530566 LenY= 33529684 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -54.3795573333220 + DIIS: error= 6.10D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -54.3795573333220 IErMin= 1 ErrMin= 6.10D-02 + ErrMax= 6.10D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-02 BMatP= 2.41D-02 + IDIUse=3 WtCom= 3.90D-01 WtEn= 6.10D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.054 Goal= None Shift= 0.000 + GapD= 1.054 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=8.78D-03 MaxDP=6.65D-02 OVMax= 2.08D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -54.3872860692760 Delta-E= -0.007728735954 Rises=F Damp=F + DIIS: error= 1.05D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -54.3872860692760 IErMin= 2 ErrMin= 1.05D-02 + ErrMax= 1.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-03 BMatP= 2.41D-02 + IDIUse=3 WtCom= 8.95D-01 WtEn= 1.05D-01 + Coeff-Com: 0.174D+00 0.826D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.156D+00 0.844D+00 + Gap= 1.048 Goal= None Shift= 0.000 + RMSDP=2.83D-03 MaxDP=2.19D-02 DE=-7.73D-03 OVMax= 7.58D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -54.3883821690246 Delta-E= -0.001096099749 Rises=F Damp=F + DIIS: error= 1.79D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -54.3883821690246 IErMin= 3 ErrMin= 1.79D-03 + ErrMax= 1.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-05 BMatP= 1.61D-03 + IDIUse=3 WtCom= 9.82D-01 WtEn= 1.79D-02 + Coeff-Com: -0.105D-01 0.123D+00 0.888D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.104D-01 0.120D+00 0.890D+00 + Gap= 1.050 Goal= None Shift= 0.000 + RMSDP=4.09D-04 MaxDP=3.21D-03 DE=-1.10D-03 OVMax= 9.99D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -54.3884142341993 Delta-E= -0.000032065175 Rises=F Damp=F + DIIS: error= 1.96D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -54.3884142341993 IErMin= 4 ErrMin= 1.96D-05 + ErrMax= 1.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-09 BMatP= 4.85D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.289D-02-0.339D-01-0.237D+00 0.127D+01 + Coeff: 0.289D-02-0.339D-01-0.237D+00 0.127D+01 + Gap= 1.050 Goal= None Shift= 0.000 + RMSDP=4.88D-06 MaxDP=4.80D-05 DE=-3.21D-05 OVMax= 2.69D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -54.3884142370218 Delta-E= -0.000000002822 Rises=F Damp=F + DIIS: error= 1.19D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -54.3884142370218 IErMin= 5 ErrMin= 1.19D-07 + ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-13 BMatP= 3.03D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.433D-06 0.209D-04 0.181D-03-0.164D-03 0.100D+01 + Coeff: -0.433D-06 0.209D-04 0.181D-03-0.164D-03 0.100D+01 + Gap= 1.050 Goal= None Shift= 0.000 + RMSDP=2.10D-08 MaxDP=1.72D-07 DE=-2.82D-09 OVMax= 3.62D-08 + + Cycle 6 Pass 1 IDiag 1: + E= -54.3884142370219 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 8.85D-11 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -54.3884142370219 IErMin= 6 ErrMin= 8.85D-11 + ErrMax= 8.85D-11 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-19 BMatP= 1.63D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 6 BigCof= 0.00 CofMax= 10.00 Det=-2.66D-28 + Inversion failed. Reducing to 5 matrices. + Coeff-Com: 0.971D-09-0.785D-08-0.496D-05 0.106D-02 0.999D+00 + Coeff: 0.971D-09-0.785D-08-0.496D-05 0.106D-02 0.999D+00 + Gap= 1.050 Goal= None Shift= 0.000 + RMSDP=2.59D-11 MaxDP=1.92D-10 DE=-8.53D-14 OVMax= 8.11D-11 + + SCF Done: E(ROHF) = -54.3884142370 A.U. after 6 cycles + NFock= 6 Conv=0.26D-10 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.5000 = 3.7500 S= 1.5000 + = 0.000000000000E+00 + KE= 5.438818335516D+01 PE=-1.283379681126D+02 EE= 1.956137052044D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 3.7500, after 3.7500 + Leave Link 502 at Wed Mar 27 12:44:07 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= 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 + Range of M.O.s used for correlation: 1 14 + NBasis= 14 NAE= 5 NBE= 2 NFC= 0 NFV= 0 + NROrb= 14 NOA= 5 NOB= 2 NVA= 9 NVB= 12 + Singles contribution to E2= -0.1801417556D-02 + Leave Link 801 at Wed Mar 27 12:44:07 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33387324 + LASXX= 610 LTotXX= 610 LenRXX= 610 + LTotAB= 951 MaxLAS= 8400 LenRXY= 8400 + NonZer= 9870 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 729906 + 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= 2 LenV= 33387324 + LASXX= 313 LTotXX= 313 LenRXX= 3360 + LTotAB= 198 MaxLAS= 3360 LenRXY= 198 + NonZer= 3948 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 724454 + 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 = 0.5784842230D-02 E2= -0.2181330148D-01 + alpha-beta T2 = 0.1396254601D-01 E2= -0.5108693279D-01 + beta-beta T2 = 0.2156175709D-05 E2= -0.3789836474D-04 + ANorm= 0.1010262548D+01 + E2 = -0.7473955020D-01 EUMP2 = -0.54463153787220D+02 + (S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01 + E(PUHF)= -0.54388414237D+02 E(PMP2)= -0.54463153787D+02 + Leave Link 804 at Wed Mar 27 12:44:08 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=828711. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + MP4(R+Q)= 0.15159007D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.0342206D-03 conv= 1.00D-05. + RLE energy= -0.0736926686 + E3= -0.14088766D-01 EROMP3= -0.54477242553D+02 + E4(SDQ)= -0.20067420D-02 ROMP4(SDQ)= -0.54479249295D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.73676675E-01 E(Corr)= -54.462090912 + NORM(A)= 0.10099523D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 8.1582249D-02 conv= 1.00D-05. + RLE energy= -0.0749807183 + DE(Corr)= -0.87558978E-01 E(CORR)= -54.475973216 Delta=-1.39D-02 + NORM(A)= 0.10103162D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 7.5573248D-02 conv= 1.00D-05. + RLE energy= -0.0421964358 + DE(Corr)= -0.87801573E-01 E(CORR)= -54.476215810 Delta=-2.43D-04 + NORM(A)= 0.10035047D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 2.2867372D-01 conv= 1.00D-05. + RLE energy= -0.0912185951 + DE(Corr)= -0.81108611E-01 E(CORR)= -54.469522848 Delta= 6.69D-03 + NORM(A)= 0.10156249D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 1.5716838D-03 conv= 1.00D-05. + RLE energy= -0.0957954944 + DE(Corr)= -0.90951046E-01 E(CORR)= -54.479365283 Delta=-9.84D-03 + NORM(A)= 0.10173420D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 2.3436478D-02 conv= 1.00D-05. + RLE energy= -0.0908468480 + DE(Corr)= -0.91808007E-01 E(CORR)= -54.480222244 Delta=-8.57D-04 + NORM(A)= 0.10154835D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 1.8199944D-04 conv= 1.00D-05. + RLE energy= -0.0908989727 + DE(Corr)= -0.90877063E-01 E(CORR)= -54.479291300 Delta= 9.31D-04 + NORM(A)= 0.10155033D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 6.9396220D-05 conv= 1.00D-05. + RLE energy= -0.0908897486 + DE(Corr)= -0.90887731E-01 E(CORR)= -54.479301968 Delta=-1.07D-05 + NORM(A)= 0.10154999D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 2.3936359D-05 conv= 1.00D-05. + RLE energy= -0.0908848115 + DE(Corr)= -0.90885830E-01 E(CORR)= -54.479300067 Delta= 1.90D-06 + NORM(A)= 0.10154980D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 2.0107519D-07 conv= 1.00D-05. + RLE energy= -0.0908848185 + DE(Corr)= -0.90884816E-01 E(CORR)= -54.479299054 Delta= 1.01D-06 + NORM(A)= 0.10154980D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 2.5519110D-08 conv= 1.00D-05. + RLE energy= -0.0908848184 + DE(Corr)= -0.90884818E-01 E(CORR)= -54.479299055 Delta=-1.95D-09 + NORM(A)= 0.10154980D+01 + CI/CC converged in 11 iterations to DelEn=-1.95D-09 Conv= 1.00D-07 ErrA1= 2.55D-08 Conv= 1.00D-05 + Largest amplitude= 3.95D-02 + Time for triples= 1.18 seconds. + T4(CCSD)= -0.64641484D-03 + T5(CCSD)= 0.15586533D-05 + CCSD(T)= -0.54479943912D+02 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 12:44:17 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 (A1G) (A1G) (T1U) (T1U) (T1U) + Virtual (T1U) (T1U) (T1U) (A1G) (EG) (T2G) (T2G) (T2G) + (EG) + The electronic state is 4-A1G. + Alpha occ. eigenvalues -- -15.67055 -1.14872 -0.56237 -0.56237 -0.56237 + Alpha virt. eigenvalues -- 0.88043 0.88043 0.88043 0.98757 1.94668 + Alpha virt. eigenvalues -- 1.94668 1.94668 1.94668 1.94668 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O + Eigenvalues -- -15.67055 -1.14872 -0.56237 -0.56237 -0.56237 + 1 1 N 1S 0.99764 -0.22253 0.00000 0.00000 0.00000 + 2 2S 0.01354 0.50008 0.00000 0.00000 0.00000 + 3 3S -0.00347 0.57881 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.67768 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.67768 + 6 4PZ 0.00000 0.00000 0.67768 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.46221 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.46221 + 9 5PZ 0.00000 0.00000 0.46221 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (T1U)--V (T1U)--V (T1U)--V (A1G)--V (EG)--V + Eigenvalues -- 0.88043 0.88043 0.88043 0.98757 1.94668 + 1 1 N 1S 0.00000 0.00000 0.00000 -0.06783 0.00000 + 2 2S 0.00000 0.00000 0.00000 1.58436 0.00000 + 3 3S 0.00000 0.00000 0.00000 -1.54467 0.00000 + 4 4PX 0.00000 0.00000 -0.95687 0.00000 0.00000 + 5 4PY 0.00000 -0.95687 0.00000 0.00000 0.00000 + 6 4PZ -0.95687 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 1.07759 0.00000 0.00000 + 8 5PY 0.00000 1.07759 0.00000 0.00000 0.00000 + 9 5PZ 1.07759 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.99798 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.06348 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + (T2G)--V (T2G)--V (T2G)--V (EG)--V + Eigenvalues -- 1.94668 1.94668 1.94668 1.94668 + 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 -0.06348 + 11 6D+1 0.00000 1.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 1.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.99798 + 14 6D-2 1.00000 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.04481 + 2 2S -0.09778 0.25026 + 3 3S -0.13227 0.28940 0.33504 + 4 4PX 0.00000 0.00000 0.00000 0.45925 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.45925 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31323 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.31323 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.45925 + 7 5PX 0.00000 0.21364 + 8 5PY 0.00000 0.00000 0.21364 + 9 5PZ 0.31323 0.00000 0.00000 0.21364 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 N 1S 1.04481 + 2 2S -0.09778 0.25026 + 3 3S -0.13227 0.28940 0.33504 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.00000 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 N 1S 2.08963 + 2 2S -0.04232 0.50052 + 3 3S -0.04807 0.46029 0.67007 + 4 4PX 0.00000 0.00000 0.00000 0.45925 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.45925 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.16356 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.16356 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.45925 + 7 5PX 0.00000 0.21364 + 8 5PY 0.00000 0.00000 0.21364 + 9 5PZ 0.16356 0.00000 0.00000 0.21364 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 N 1S 1.99923 0.99962 0.99962 0.00000 + 2 2S 0.91848 0.45924 0.45924 0.00000 + 3 3S 1.08228 0.54114 0.54114 0.00000 + 4 4PX 0.62280 0.62280 0.00000 0.62280 + 5 4PY 0.62280 0.62280 0.00000 0.62280 + 6 4PZ 0.62280 0.62280 0.00000 0.62280 + 7 5PX 0.37720 0.37720 0.00000 0.37720 + 8 5PY 0.37720 0.37720 0.00000 0.37720 + 9 5PZ 0.37720 0.37720 0.00000 0.37720 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 N 7.000000 + Atomic-Atomic Spin Densities. + 1 + 1 N 3.000000 + Mulliken charges and spin densities: + 1 2 + 1 N 0.000000 3.000000 + Sum of Mulliken charges = 0.00000 3.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.000000 3.000000 + Electronic spatial extent (au): = 11.8610 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -5.3178 YY= -5.3178 ZZ= -5.3178 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4.3034 YYYY= -4.3034 ZZZZ= -4.3034 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.4345 XXZZ= -1.4345 YYZZ= -1.4345 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-1.283379681135D+02 KE= 5.438818335516D+01 + Symmetry AG KE= 4.877155162659D+01 + Symmetry B1G KE= 4.656406044131D-61 + Symmetry B2G KE= 4.300068352712D-61 + Symmetry B3G KE= 4.018371778675D-61 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 1.872210576190D+00 + Symmetry B2U KE= 1.872210576190D+00 + Symmetry B3U KE= 1.872210576190D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -15.670548 22.156698 + 2 (A1G)--O -1.148719 2.229078 + 3 (T1U)--O -0.562370 1.872211 + 4 (T1U)--O -0.562370 1.872211 + 5 (T1U)--O -0.562370 1.872211 + 6 (T1U)--V 0.880431 2.619158 + 7 (T1U)--V 0.880431 2.619158 + 8 (T1U)--V 0.880431 2.619158 + 9 (A1G)--V 0.987567 2.874541 + 10 (EG)--V 1.946683 2.859500 + 11 (T2G)--V 1.946683 2.859500 + 12 (T2G)--V 1.946683 2.859500 + 13 (T2G)--V 1.946683 2.859500 + 14 (EG)--V 1.946683 2.859500 + Total kinetic energy from orbitals= 6.000481508373D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + 1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + Bcc 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 12:44:17 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\N1(4)\LOOS\27-Mar-2019\ + 0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\ + 0,4\N\\Version=ES64L-G09RevD.01\State=4-A1G\HF=-54.3884142\MP2=-54.463 + 1538\MP3=-54.4772426\PUHF=-54.3884142\PMP2-0=-54.4631538\MP4SDQ=-54.47 + 92493\CCSD=-54.4792991\CCSD(T)=-54.4799439\RMSD=2.593e-11\PG=OH [O(N1) + ]\\@ + + + SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, + NOT ABSOLUTE ANSWERS + + -- NORMAN COUSINS, 1976 + Job cpu time: 0 days 0 hours 0 minutes 6.7 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 12:44:18 2019. diff --git a/G09/Atoms/vdz/small_core/Na.g09_zmat b/G09/Atoms/vdz/small_core/Na.g09_zmat new file mode 100644 index 0000000..5da4012 --- /dev/null +++ b/G09/Atoms/vdz/small_core/Na.g09_zmat @@ -0,0 +1,2 @@ +0,2 +Na diff --git a/G09/Atoms/vdz/small_core/Na.inp b/G09/Atoms/vdz/small_core/Na.inp new file mode 100644 index 0000000..2ec7066 --- /dev/null +++ b/G09/Atoms/vdz/small_core/Na.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint + +G2 + +0,2 +Na + + diff --git a/G09/Atoms/vdz/small_core/Na.out b/G09/Atoms/vdz/small_core/Na.out new file mode 100644 index 0000000..df91039 --- /dev/null +++ b/G09/Atoms/vdz/small_core/Na.out @@ -0,0 +1,912 @@ + 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/41745/Gau-2308.inp" -scrdir="/mnt/beegfs/tmpdir/41745/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2309. + + 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 12:44:18 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Na + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 23 + AtmWgt= 22.9897697 + NucSpn= 3 + AtZEff= 0.0000000 + NQMom= 10.4000000 + NMagM= 2.2175200 + AtZNuc= 11.0000000 + Leave Link 101 at Wed Mar 27 12:44:18 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Na(2) + Framework group OH[O(Na)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 12:44:18 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 50 were deleted. + AO basis set (Overlap normalization): + Atom Na1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.3170000000D+05 0.4576968739D-03 + 0.4755000000D+04 0.3541553722D-02 + 0.1082000000D+04 0.1821428338D-01 + 0.3064000000D+03 0.7147404359D-01 + 0.9953000000D+02 0.2117356273D+00 + 0.3542000000D+02 0.4147602122D+00 + 0.1330000000D+02 0.3709987233D+00 + 0.4392000000D+01 0.6338688302D-01 + 0.5889000000D+00 0.6939680803D-02 + Atom Na1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.1082000000D+04 -0.4526150790D-04 + 0.3064000000D+03 -0.5966383369D-03 + 0.9953000000D+02 -0.5970014817D-02 + 0.3542000000D+02 -0.3483655995D-01 + 0.1330000000D+02 -0.9981709905D-01 + 0.4392000000D+01 0.9835167592D-01 + 0.1676000000D+01 0.5860734427D+00 + 0.5889000000D+00 0.4323455809D+00 + Atom Na1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1082000000D+04 0.1131296858D-04 + 0.3064000000D+03 -0.4558907345D-04 + 0.3542000000D+02 -0.1922093388D-02 + 0.1330000000D+02 -0.1365091354D-02 + 0.4392000000D+01 -0.4329042791D-02 + 0.1676000000D+01 0.1538630902D-01 + 0.5889000000D+00 -0.1890802127D+00 + 0.5640000000D-01 0.1064412228D+01 + Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.2307000000D-01 0.1000000000D+01 + Atom Na1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.1381000000D+03 0.5803313987D-02 + 0.3224000000D+02 0.4162329754D-01 + 0.9985000000D+01 0.1630754189D+00 + 0.3484000000D+01 0.3598154996D+00 + 0.1231000000D+01 0.4506550210D+00 + 0.4177000000D+00 0.2276666773D+00 + Atom Na1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.3224000000D+02 0.2244409400D-03 + 0.9985000000D+01 -0.1037541740D-02 + 0.3484000000D+01 0.1672012306D-02 + 0.1231000000D+01 -0.1614034108D-01 + 0.4177000000D+00 0.1370817258D-01 + 0.6513000000D-01 0.9966411495D+00 + Atom Na1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.2053000000D-01 0.1000000000D+01 + Atom Na1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.9730000000D-01 0.1000000000D+01 + There are 7 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 1 symmetry adapted cartesian basis functions of B2G symmetry. + There are 1 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 3 symmetry adapted cartesian basis functions of B1U symmetry. + There are 3 symmetry adapted cartesian basis functions of B2U symmetry. + There are 3 symmetry adapted cartesian basis functions of B3U symmetry. + There are 6 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 1 symmetry adapted basis functions of B2G symmetry. + There are 1 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 3 symmetry adapted basis functions of B1U symmetry. + There are 3 symmetry adapted basis functions of B2U symmetry. + There are 3 symmetry adapted basis functions of B3U symmetry. + 18 basis functions, 71 primitive gaussians, 19 cartesian basis functions + 6 alpha electrons 5 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 12:44:19 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= 18 RedAO= T EigKep= 3.46D-01 NBF= 6 1 1 1 0 3 3 3 + NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 6 1 1 1 0 3 3 3 + Leave Link 302 at Wed Mar 27 12:44:19 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 12:44:19 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.05D-02 ExpMax= 3.17D+04 ExpMxC= 1.08D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -161.623665963404 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) + The electronic state of the initial guess is 2-A1G. + Leave Link 401 at Wed Mar 27 12:44:19 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=876837. + IVT= 20557 IEndB= 20557 NGot= 33554432 MDV= 33527168 + LenX= 33527168 LenY= 33526286 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -161.849538018426 + DIIS: error= 1.20D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -161.849538018426 IErMin= 1 ErrMin= 1.20D-02 + ErrMax= 1.20D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-03 BMatP= 2.76D-03 + IDIUse=3 WtCom= 8.80D-01 WtEn= 1.20D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.092 Goal= None Shift= 0.000 + GapD= 0.092 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. + Damping current iteration by 2.50D-01 + RMSDP=3.65D-03 MaxDP=2.22D-02 OVMax= 9.30D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -161.850353679259 Delta-E= -0.000815660833 Rises=F Damp=T + DIIS: error= 8.98D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -161.850353679259 IErMin= 2 ErrMin= 8.98D-03 + ErrMax= 8.98D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-03 BMatP= 2.76D-03 + IDIUse=3 WtCom= 9.10D-01 WtEn= 8.98D-02 + Coeff-Com: -0.319D+01 0.419D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.291D+01 0.391D+01 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=2.95D-03 MaxDP=1.68D-02 DE=-8.16D-04 OVMax= 5.32D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -161.853019765186 Delta-E= -0.002666085927 Rises=F Damp=F + DIIS: error= 3.30D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -161.853019765186 IErMin= 3 ErrMin= 3.30D-04 + ErrMax= 3.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-06 BMatP= 1.60D-03 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.30D-03 + Coeff-Com: -0.171D+00 0.192D+00 0.979D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.171D+00 0.192D+00 0.979D+00 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=1.15D-04 MaxDP=1.33D-03 DE=-2.67D-03 OVMax= 2.46D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -161.853026584319 Delta-E= -0.000006819133 Rises=F Damp=F + DIIS: error= 2.84D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -161.853026584319 IErMin= 4 ErrMin= 2.84D-05 + ErrMax= 2.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-09 BMatP= 2.03D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.365D-01 0.505D-01-0.132D+00 0.112D+01 + Coeff: -0.365D-01 0.505D-01-0.132D+00 0.112D+01 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=9.10D-06 MaxDP=1.25D-04 DE=-6.82D-06 OVMax= 1.79D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -161.853026641325 Delta-E= -0.000000057005 Rises=F Damp=F + DIIS: error= 4.40D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -161.853026641325 IErMin= 5 ErrMin= 4.40D-06 + ErrMax= 4.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 8.20D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.365D-02 0.484D-02-0.920D-02-0.410D-01 0.105D+01 + Coeff: -0.365D-02 0.484D-02-0.920D-02-0.410D-01 0.105D+01 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=1.49D-06 MaxDP=1.69D-05 DE=-5.70D-08 OVMax= 2.26D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -161.853026642250 Delta-E= -0.000000000925 Rises=F Damp=F + DIIS: error= 4.29D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -161.853026642250 IErMin= 6 ErrMin= 4.29D-07 + ErrMax= 4.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-12 BMatP= 2.02D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.138D-03 0.190D-03-0.231D-03 0.785D-02-0.155D+00 0.115D+01 + Coeff: -0.138D-03 0.190D-03-0.231D-03 0.785D-02-0.155D+00 0.115D+01 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=1.85D-07 MaxDP=2.33D-06 DE=-9.25D-10 OVMax= 1.93D-07 + + Cycle 7 Pass 1 IDiag 1: + E= -161.853026642259 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 1.69D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -161.853026642259 IErMin= 7 ErrMin= 1.69D-08 + ErrMax= 1.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-15 BMatP= 1.87D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.275D-05 0.370D-05-0.181D-05-0.236D-04-0.821D-03-0.295D-01 + Coeff-Com: 0.103D+01 + Coeff: -0.275D-05 0.370D-05-0.181D-05-0.236D-04-0.821D-03-0.295D-01 + Coeff: 0.103D+01 + Gap= 0.081 Goal= None Shift= 0.000 + RMSDP=7.62D-09 MaxDP=9.66D-08 DE=-8.70D-12 OVMax= 7.85D-09 + + SCF Done: E(ROHF) = -161.853026642 A.U. after 7 cycles + NFock= 7 Conv=0.76D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 1.618442173908D+02 PE=-3.897121852073D+02 EE= 6.601494117425D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Wed Mar 27 12:44:20 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 2.05D-02 ExpMax= 3.17D+04 ExpMxC= 1.08D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.45D-05 + Largest core mixing into a valence orbital is 1.38D-05 + Largest valence mixing into a core orbital is 1.43D-05 + Largest core mixing into a valence orbital is 1.37D-05 + Range of M.O.s used for correlation: 2 18 + NBasis= 18 NAE= 6 NBE= 5 NFC= 1 NFV= 0 + NROrb= 17 NOA= 5 NOB= 4 NVA= 12 NVB= 13 + Singles contribution to E2= -0.2429830295D-04 + Leave Link 801 at Wed Mar 27 12:44:20 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33373702 + LASXX= 1195 LTotXX= 1195 LenRXX= 1195 + LTotAB= 1683 MaxLAS= 16150 LenRXY= 16150 + NonZer= 18190 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 738241 + 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= 33373702 + LASXX= 1015 LTotXX= 1015 LenRXX= 12920 + LTotAB= 684 MaxLAS= 12920 LenRXY= 684 + NonZer= 14552 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 734500 + 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 = 0.7819316810D-04 E2= -0.2018526965D-03 + alpha-beta T2 = 0.2564168088D-03 E2= -0.7809015746D-03 + beta-beta T2 = 0.3748986968D-04 E2= -0.1368882548D-03 + ANorm= 0.1000193392D+01 + E2 = -0.1143940829D-02 EUMP2 = -0.16185417058309D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.16185302664D+03 E(PMP2)= -0.16185417058D+03 + Leave Link 804 at Wed Mar 27 12:44:21 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=838500. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + MP4(R+Q)= -0.22993558D-04 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.2264678D-05 conv= 1.00D-05. + RLE energy= -0.0011439813 + E3= 0.23078948D-04 EROMP3= -0.16185414750D+03 + E4(SDQ)= -0.39309621D-04 ROMP4(SDQ)= -0.16185418681D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.11439813E-02 E(Corr)= -161.85417062 + NORM(A)= 0.10001934D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.3498758D-02 conv= 1.00D-05. + RLE energy= -0.0011438685 + DE(Corr)= -0.11204559E-02 E(CORR)= -161.85414710 Delta= 2.35D-05 + NORM(A)= 0.10001934D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.3430566D-02 conv= 1.00D-05. + RLE energy= -0.0011452165 + DE(Corr)= -0.11206445E-02 E(CORR)= -161.85414729 Delta=-1.89D-07 + NORM(A)= 0.10001948D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.2611261D-02 conv= 1.00D-05. + RLE energy= -0.0011350448 + DE(Corr)= -0.11232385E-02 E(CORR)= -161.85414988 Delta=-2.59D-06 + NORM(A)= 0.10001861D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.9669977D-02 conv= 1.00D-05. + RLE energy= -0.0011619586 + DE(Corr)= -0.11010833E-02 E(CORR)= -161.85412773 Delta= 2.22D-05 + NORM(A)= 0.10002261D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 5.9506363D-04 conv= 1.00D-05. + RLE energy= -0.0011629329 + DE(Corr)= -0.11610152E-02 E(CORR)= -161.85418766 Delta=-5.99D-05 + NORM(A)= 0.10002283D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 5.7469569D-06 conv= 1.00D-05. + RLE energy= -0.0011629139 + DE(Corr)= -0.11629049E-02 E(CORR)= -161.85418955 Delta=-1.89D-06 + NORM(A)= 0.10002283D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.4270737D-06 conv= 1.00D-05. + RLE energy= -0.0011629118 + DE(Corr)= -0.11629122E-02 E(CORR)= -161.85418955 Delta=-7.29D-09 + NORM(A)= 0.10002283D+01 + CI/CC converged in 8 iterations to DelEn=-7.29D-09 Conv= 1.00D-07 ErrA1= 1.43D-06 Conv= 1.00D-05 + Largest amplitude= 3.62D-03 + Time for triples= 3.46 seconds. + T4(CCSD)= -0.23682368D-04 + T5(CCSD)= 0.61524624D-06 + CCSD(T)= -0.16185421262D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 12:44:34 2019, MaxMem= 33554432 cpu: 7.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) + (T2G) (T2G) (T2G) (EG) + The electronic state is 2-A1G. + Alpha occ. eigenvalues -- -40.47959 -2.80051 -1.51928 -1.51928 -1.51928 + Alpha occ. eigenvalues -- -0.18207 + Alpha virt. eigenvalues -- 0.02371 0.02371 0.02371 0.10557 0.14607 + Alpha virt. eigenvalues -- 0.14607 0.14607 0.26573 0.26573 0.26573 + Alpha virt. eigenvalues -- 0.26573 0.26573 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O + Eigenvalues -- -40.47959 -2.80051 -1.51928 -1.51928 -1.51928 + 1 1 Na 1S 1.00258 -0.24523 0.00000 0.00000 0.00000 + 2 2S -0.01065 1.03098 0.00000 0.00000 0.00000 + 3 3S -0.00041 0.01225 0.00000 0.00000 0.00000 + 4 4S 0.00024 -0.00568 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.99881 + 6 5PY 0.00000 0.00000 0.99881 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.99881 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00813 + 9 6PY 0.00000 0.00000 0.00813 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00813 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00197 + 12 7PY 0.00000 0.00000 -0.00197 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 -0.00197 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (A1G)--O (T1U)--V (T1U)--V (T1U)--V (A1G)--V + Eigenvalues -- -0.18207 0.02371 0.02371 0.02371 0.10557 + 1 1 Na 1S 0.03691 0.00000 0.00000 0.00000 -0.03455 + 2 2S -0.19122 0.00000 0.00000 0.00000 -0.00100 + 3 3S 0.61663 0.00000 0.00000 0.00000 -1.99628 + 4 4S 0.43078 0.00000 0.00000 0.00000 2.04434 + 5 5PX 0.00000 0.00000 0.00000 -0.05293 0.00000 + 6 5PY 0.00000 -0.05293 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 -0.05293 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.03610 0.00000 + 9 6PY 0.00000 0.03610 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.03610 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.97658 0.00000 + 12 7PY 0.00000 0.97658 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.97658 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (T1U)--V (T1U)--V (T1U)--V (EG)--V (T2G)--V + Eigenvalues -- 0.14607 0.14607 0.14607 0.26573 0.26573 + 1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 -0.17546 0.00000 0.00000 + 6 5PY -0.17546 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 -0.17546 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 1.36992 0.00000 0.00000 + 9 6PY 1.36992 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 1.36992 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 -0.93977 0.00000 0.00000 + 12 7PY -0.93977 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 -0.93977 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.99837 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 1.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.05703 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + (T2G)--V (T2G)--V (EG)--V + Eigenvalues -- 0.26573 0.26573 0.26573 + 1 1 Na 1S 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 -0.05703 + 15 8D+1 0.00000 0.00000 0.00000 + 16 8D-1 1.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.99837 + 18 8D-2 0.00000 1.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Na 1S 1.06667 + 2 2S -0.27056 1.09960 + 3 3S 0.01934 -0.10528 0.38038 + 4 4S 0.01753 -0.08823 0.26556 0.18560 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.99762 + 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 0.00812 + 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 -0.00197 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.99762 + 7 5PZ 0.00000 0.99762 + 8 6PX 0.00000 0.00000 0.00007 + 9 6PY 0.00812 0.00000 0.00000 0.00007 + 10 6PZ 0.00000 0.00812 0.00000 0.00000 0.00007 + 11 7PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 12 7PY -0.00197 0.00000 0.00000 -0.00002 0.00000 + 13 7PZ 0.00000 -0.00197 0.00000 0.00000 -0.00002 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Na 1S 1.06531 + 2 2S -0.26351 1.06304 + 3 3S -0.00342 0.01264 0.00015 + 4 4S 0.00163 -0.00586 -0.00007 0.00003 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.99762 + 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 0.00812 + 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 -0.00197 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.99762 + 7 5PZ 0.00000 0.99762 + 8 6PX 0.00000 0.00000 0.00007 + 9 6PY 0.00812 0.00000 0.00000 0.00007 + 10 6PZ 0.00000 0.00812 0.00000 0.00000 0.00007 + 11 7PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 12 7PY -0.00197 0.00000 0.00000 -0.00002 0.00000 + 13 7PZ 0.00000 -0.00197 0.00000 0.00000 -0.00002 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Na 1S 2.13199 + 2 2S -0.13243 2.16264 + 3 3S 0.00005 -0.01545 0.38053 + 4 4S 0.00038 -0.01594 0.23300 0.18563 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.99523 + 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 0.00251 + 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 -0.00018 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 1.99523 + 7 5PZ 0.00000 1.99523 + 8 6PX 0.00000 0.00000 0.00013 + 9 6PY 0.00251 0.00000 0.00000 0.00013 + 10 6PZ 0.00000 0.00251 0.00000 0.00000 0.00013 + 11 7PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 12 7PY -0.00018 0.00000 0.00000 -0.00002 0.00000 + 13 7PZ 0.00000 -0.00018 0.00000 0.00000 -0.00002 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00001 + 12 7PY 0.00000 0.00001 + 13 7PZ 0.00000 0.00000 0.00001 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Na 1S 1.99999 1.00000 0.99999 0.00000 + 2 2S 1.99881 1.00000 0.99881 0.00119 + 3 3S 0.59813 0.59594 0.00219 0.59376 + 4 4S 0.40307 0.40406 -0.00099 0.40505 + 5 5PX 1.99757 0.99878 0.99878 0.00000 + 6 5PY 1.99757 0.99878 0.99878 0.00000 + 7 5PZ 1.99757 0.99878 0.99878 0.00000 + 8 6PX 0.00262 0.00131 0.00131 0.00000 + 9 6PY 0.00262 0.00131 0.00131 0.00000 + 10 6PZ 0.00262 0.00131 0.00131 0.00000 + 11 7PX -0.00019 -0.00009 -0.00009 0.00000 + 12 7PY -0.00019 -0.00009 -0.00009 0.00000 + 13 7PZ -0.00019 -0.00009 -0.00009 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Na 11.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Na 1.000000 + Mulliken charges and spin densities: + 1 2 + 1 Na 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 Na 0.000000 1.000000 + Electronic spatial extent (au): = 27.1375 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -12.1670 YY= -12.1670 ZZ= -12.1670 + 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= -56.8648 YYYY= -56.8648 ZZZZ= -56.8648 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -18.9549 XXZZ= -18.9549 YYZZ= -18.9549 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-3.897121855354D+02 KE= 1.618442173908D+02 + Symmetry AG KE= 1.265016527991D+02 + Symmetry B1G KE= 2.336492334384D-61 + Symmetry B2G KE= 2.531264198665D-61 + Symmetry B3G KE= 2.527005677590D-61 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 1.178085486389D+01 + Symmetry B2U KE= 1.178085486389D+01 + Symmetry B3U KE= 1.178085486389D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -40.479593 56.271940 + 2 (A1G)--O -2.800515 6.843948 + 3 (T1U)--O -1.519281 5.890427 + 4 (T1U)--O -1.519281 5.890427 + 5 (T1U)--O -1.519281 5.890427 + 6 (A1G)--O -0.182072 0.269877 + 7 (T1U)--V 0.023711 0.068896 + 8 (T1U)--V 0.023711 0.068896 + 9 (T1U)--V 0.023711 0.068896 + 10 (A1G)--V 0.105569 0.230090 + 11 (T1U)--V 0.146065 0.394625 + 12 (T1U)--V 0.146065 0.394625 + 13 (T1U)--V 0.146065 0.394625 + 14 (EG)--V 0.265731 0.340550 + 15 (T2G)--V 0.265731 0.340550 + 16 (T2G)--V 0.265731 0.340550 + 17 (T2G)--V 0.265731 0.340550 + 18 (EG)--V 0.265731 0.340550 + Total kinetic energy from orbitals= 1.621140940674D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Na(23) 0.51728 611.95372 218.36030 204.12579 + -------------------------------------------------------- + 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 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 12:44:35 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\Na1(2)\LOOS\27-Mar-2019 + \0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\ + \0,2\Na\\Version=ES64L-G09RevD.01\State=2-A1G\HF=-161.8530266\MP2=-161 + .8541706\MP3=-161.8541475\PUHF=-161.8530266\PMP2-0=-161.8541706\MP4SDQ + =-161.8541868\CCSD=-161.8541896\CCSD(T)=-161.8542126\RMSD=7.616e-09\PG + =OH [O(Na1)]\\@ + + + THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, + AND HAVE NOT LOVE, + I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. + AND THOUGH I HAVE THE GIFT OF PROPHECY, + AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. + AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, + AND HAVE NOT LOVE, I AM NOTHING. + AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, + AND THOUGH I GIVE MY BODY TO BE BURNED, + AND HAVE NOT LOVE IT PROFITETH ME NOTHING. + LOVE SUFFERETH LONG, AND IS KIND, + LOVE ENVIETH NOT, + LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, + DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, + IS NOT EASILY PROVOKED, THINKETH NO EVIL, + REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, + BEARETH ALL THINGS, BELIEVETH ALL THINGS, + HOPETH ALL THINGS, ENDURETH ALL THINGS. + LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, + WHETHER THERE BE TONGUES, THEY SHALL CEASE, + WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. + FOR WE KNOW IN PART, AND WE PROPHESY IN PART. + BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART + SHALL BE DONE AWAY. + WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, + I THOUGHT AS A CHILD. + BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. + FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. + NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. + AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. + BUT THE GREATEST OF THESE IS LOVE. + + I CORINTHIANS 13 + Job cpu time: 0 days 0 hours 0 minutes 10.2 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 12:44:35 2019. diff --git a/G09/Atoms/vdz/small_core/O.g09_zmat b/G09/Atoms/vdz/small_core/O.g09_zmat new file mode 100644 index 0000000..3386c80 --- /dev/null +++ b/G09/Atoms/vdz/small_core/O.g09_zmat @@ -0,0 +1,2 @@ +0,3 +O diff --git a/G09/Atoms/vdz/small_core/O.inp b/G09/Atoms/vdz/small_core/O.inp new file mode 100644 index 0000000..8d07dec --- /dev/null +++ b/G09/Atoms/vdz/small_core/O.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint + +G2 + +0,3 +O + + diff --git a/G09/Atoms/vdz/small_core/O.out b/G09/Atoms/vdz/small_core/O.out new file mode 100644 index 0000000..549afcd --- /dev/null +++ b/G09/Atoms/vdz/small_core/O.out @@ -0,0 +1,790 @@ + 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/41745/Gau-2310.inp" -scrdir="/mnt/beegfs/tmpdir/41745/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2311. + + 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 12:44:35 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + O + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 16 + AtmWgt= 15.9949146 + NucSpn= 0 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 0.0000000 + AtZNuc= 8.0000000 + Leave Link 101 at Wed Mar 27 12:44:35 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry O(3) + Framework group OH[O(O)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 12:44:35 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: 2 primitive shells out of 22 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.3023000000D+00 0.1000000000D+01 + Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.2753000000D+00 0.1000000000D+01 + Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.1185000000D+01 0.1000000000D+01 + There are 6 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 1 symmetry adapted cartesian basis functions of B2G symmetry. + There are 1 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 2 symmetry adapted cartesian basis functions of B1U symmetry. + There are 2 symmetry adapted cartesian basis functions of B2U symmetry. + There are 2 symmetry adapted cartesian basis functions of B3U symmetry. + There are 5 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 1 symmetry adapted basis functions of B2G symmetry. + There are 1 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 2 symmetry adapted basis functions of B1U symmetry. + There are 2 symmetry adapted basis functions of B2U symmetry. + There are 2 symmetry adapted basis functions of B3U symmetry. + 14 basis functions, 33 primitive gaussians, 15 cartesian basis functions + 5 alpha electrons 3 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 12:44:36 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= 14 RedAO= T EigKep= 5.84D-01 NBF= 5 1 1 1 0 2 2 2 + NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2 + Leave Link 302 at Wed Mar 27 12:44:36 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 12:44:36 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.75D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -74.5907787606431 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) + Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) + (T2G) + Leave Link 401 at Wed Mar 27 12:44:37 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=855092. + IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566 + LenX= 33530566 LenY= 33529684 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -74.7829191244388 + DIIS: error= 6.44D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -74.7829191244388 IErMin= 1 ErrMin= 6.44D-02 + ErrMax= 6.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-02 BMatP= 2.12D-02 + IDIUse=3 WtCom= 3.56D-01 WtEn= 6.44D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.302 Goal= None Shift= 0.000 + GapD= 1.302 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.89D-03 MaxDP=4.22D-02 OVMax= 1.26D-02 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.7869932800204 Delta-E= -0.004074155582 Rises=F Damp=F + DIIS: error= 9.24D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -74.7869932800204 IErMin= 2 ErrMin= 9.24D-03 + ErrMax= 9.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-04 BMatP= 2.12D-02 + IDIUse=3 WtCom= 9.08D-01 WtEn= 9.24D-02 + Coeff-Com: 0.831D-01 0.917D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.755D-01 0.925D+00 + Gap= 1.294 Goal= None Shift= 0.000 + RMSDP=1.64D-03 MaxDP=1.29D-02 DE=-4.07D-03 OVMax= 3.14D-03 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.7874562606370 Delta-E= -0.000462980617 Rises=F Damp=F + DIIS: error= 2.94D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -74.7874562606370 IErMin= 3 ErrMin= 2.94D-03 + ErrMax= 2.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-05 BMatP= 6.78D-04 + IDIUse=3 WtCom= 9.71D-01 WtEn= 2.94D-02 + Coeff-Com: -0.191D-01 0.219D+00 0.801D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.186D-01 0.212D+00 0.806D+00 + Gap= 1.296 Goal= None Shift= 0.000 + RMSDP=4.65D-04 MaxDP=4.33D-03 DE=-4.63D-04 OVMax= 1.27D-03 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.7875110986707 Delta-E= -0.000054838034 Rises=F Damp=F + DIIS: error= 4.66D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -74.7875110986707 IErMin= 4 ErrMin= 4.66D-04 + ErrMax= 4.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 9.40D-05 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.66D-03 + Coeff-Com: 0.463D-02-0.948D-01-0.317D+00 0.141D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.461D-02-0.943D-01-0.315D+00 0.141D+01 + Gap= 1.295 Goal= None Shift= 0.000 + RMSDP=1.14D-04 MaxDP=9.96D-04 DE=-5.48D-05 OVMax= 1.68D-04 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.7875130745805 Delta-E= -0.000001975910 Rises=F Damp=F + DIIS: error= 2.57D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -74.7875130745805 IErMin= 5 ErrMin= 2.57D-06 + ErrMax= 2.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-11 BMatP= 1.30D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.713D-03 0.149D-01 0.493D-01-0.222D+00 0.116D+01 + Coeff: -0.713D-03 0.149D-01 0.493D-01-0.222D+00 0.116D+01 + Gap= 1.295 Goal= None Shift= 0.000 + RMSDP=5.15D-07 MaxDP=4.29D-06 DE=-1.98D-06 OVMax= 1.33D-06 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.7875130746427 Delta-E= -0.000000000062 Rises=F Damp=F + DIIS: error= 1.85D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -74.7875130746427 IErMin= 6 ErrMin= 1.85D-07 + ErrMax= 1.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-13 BMatP= 8.32D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.118D-03-0.248D-02-0.818D-02 0.370D-01-0.192D+00 0.117D+01 + Coeff: 0.118D-03-0.248D-02-0.818D-02 0.370D-01-0.192D+00 0.117D+01 + Gap= 1.295 Goal= None Shift= 0.000 + RMSDP=3.12D-08 MaxDP=3.01D-07 DE=-6.22D-11 OVMax= 1.71D-07 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.7875130746428 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.39D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -74.7875130746428 IErMin= 7 ErrMin= 1.39D-08 + ErrMax= 1.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-15 BMatP= 1.95D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.172D-05 0.400D-04 0.126D-03-0.580D-03 0.117D-02-0.553D-01 + Coeff-Com: 0.105D+01 + Coeff: -0.172D-05 0.400D-04 0.126D-03-0.580D-03 0.117D-02-0.553D-01 + Coeff: 0.105D+01 + Gap= 1.295 Goal= None Shift= 0.000 + RMSDP=2.57D-09 MaxDP=2.37D-08 DE=-8.53D-14 OVMax= 5.30D-09 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -74.7875130746 A.U. after 7 cycles + NFock= 7 Conv=0.26D-08 -V/T= 1.9999 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 7.479160320690D+01 PE=-1.780637474974D+02 EE= 2.848463121582D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Wed Mar 27 12:44:37 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + Range of M.O.s used for correlation: 1 14 + NBasis= 14 NAE= 5 NBE= 3 NFC= 0 NFV= 0 + NROrb= 14 NOA= 5 NOB= 3 NVA= 9 NVB= 11 + Singles contribution to E2= -0.3409036764D-02 + Leave Link 801 at Wed Mar 27 12:44:37 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= 2 MOrb= 5 LenV= 33387429 + LASXX= 610 LTotXX= 610 LenRXX= 610 + LTotAB= 951 MaxLAS= 8400 LenRXY= 8400 + NonZer= 9870 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 729906 + 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= 33387429 + LASXX= 430 LTotXX= 430 LenRXX= 5040 + LTotAB= 270 MaxLAS= 5040 LenRXY= 270 + NonZer= 5922 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 726206 + 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 = 0.4949764321D-02 E2= -0.2336228707D-01 + alpha-beta T2 = 0.1658592743D-01 E2= -0.7825719286D-01 + beta-beta T2 = 0.7155770713D-03 E2= -0.3394311923D-02 + ANorm= 0.1011561590D+01 + E2 = -0.1084228286D+00 EUMP2 = -0.74895935903251D+02 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.74787513075D+02 E(PMP2)= -0.74895935903D+02 + Leave Link 804 at Wed Mar 27 12:44:38 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=828711. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + MP4(R+Q)= 0.14335389D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.7936553D-03 conv= 1.00D-05. + RLE energy= -0.1073849361 + E3= -0.13274162D-01 EROMP3= -0.74909210065D+02 + E4(SDQ)= -0.13325705D-02 ROMP4(SDQ)= -0.74910542636D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.10737398 E(Corr)= -74.894887057 + NORM(A)= 0.10113195D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 7.5831594D-02 conv= 1.00D-05. + RLE energy= -0.1082699319 + DE(Corr)= -0.12048603 E(CORR)= -74.907999109 Delta=-1.31D-02 + NORM(A)= 0.10115134D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 7.1824022D-02 conv= 1.00D-05. + RLE energy= -0.1185442132 + DE(Corr)= -0.12062600 E(CORR)= -74.908139071 Delta=-1.40D-04 + NORM(A)= 0.10140349D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 2.3298241D-02 conv= 1.00D-05. + RLE energy= -0.1220561322 + DE(Corr)= -0.12240145 E(CORR)= -74.909914521 Delta=-1.78D-03 + NORM(A)= 0.10150289D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 6.0219316D-03 conv= 1.00D-05. + RLE energy= -0.1235870833 + DE(Corr)= -0.12303321 E(CORR)= -74.910546289 Delta=-6.32D-04 + NORM(A)= 0.10154794D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.6263586D-03 conv= 1.00D-05. + RLE energy= -0.1232411139 + DE(Corr)= -0.12330201 E(CORR)= -74.910815087 Delta=-2.69D-04 + NORM(A)= 0.10153784D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 2.9954870D-05 conv= 1.00D-05. + RLE energy= -0.1232433227 + DE(Corr)= -0.12324261 E(CORR)= -74.910755683 Delta= 5.94D-05 + NORM(A)= 0.10153790D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 5.9226942D-06 conv= 1.00D-05. + RLE energy= -0.1232430110 + DE(Corr)= -0.12324305 E(CORR)= -74.910756125 Delta=-4.41D-07 + NORM(A)= 0.10153788D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.1077840D-06 conv= 1.00D-05. + RLE energy= -0.1232429975 + DE(Corr)= -0.12324300 E(CORR)= -74.910756075 Delta= 4.95D-08 + NORM(A)= 0.10153788D+01 + CI/CC converged in 9 iterations to DelEn= 4.95D-08 Conv= 1.00D-07 ErrA1= 1.11D-06 Conv= 1.00D-05 + Largest amplitude= 5.43D-02 + Time for triples= 3.83 seconds. + T4(CCSD)= -0.79802565D-03 + T5(CCSD)= 0.90646213D-05 + CCSD(T)= -0.74911545036D+02 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 12:44:53 2019, MaxMem= 33554432 cpu: 9.7 + (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) (?A) (?A) (?A) + Virtual (?A) (?A) (?A) (A1G) (EG) (T2G) (T2G) (T2G) (EG) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -20.70116 -1.39794 -0.69087 -0.69087 -0.59745 + Alpha virt. eigenvalues -- 1.06789 1.06789 1.13064 1.32856 2.76919 + Alpha virt. eigenvalues -- 2.76919 2.83316 2.83316 2.85441 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O O O O + Eigenvalues -- -20.70116 -1.39794 -0.69087 -0.69087 -0.59745 + 1 1 O 1S 0.99738 -0.22961 0.00000 0.00000 0.00000 + 2 2S 0.01378 0.50848 0.00000 0.00000 0.00000 + 3 3S -0.00296 0.57285 0.00000 0.00000 0.00000 + 4 4PX 0.00000 0.00000 0.00000 0.00000 0.70289 + 5 4PY 0.00000 0.00000 0.67009 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.70289 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.44145 + 8 5PY 0.00000 0.00000 0.47884 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.44145 0.00000 + 10 6D 0 -0.00016 -0.00074 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 -0.00029 -0.00129 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + V V V (A1G)--V (EG)--V + Eigenvalues -- 1.06789 1.06789 1.13064 1.32856 2.76919 + 1 1 O 1S 0.00000 0.00000 0.00000 -0.07759 0.00000 + 2 2S 0.00000 0.00000 0.00000 1.57311 0.00000 + 3 3S 0.00000 0.00000 0.00000 -1.53537 0.00000 + 4 4PX 0.00000 -0.91736 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 -0.94158 0.00000 0.00000 + 6 4PZ -0.91736 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 1.06805 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 1.05181 0.00000 0.00000 + 9 5PZ 1.06805 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00193 0.86603 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00334 -0.50000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + (T2G)--V (T2G)--V (T2G)--V (EG)--V + Eigenvalues -- 2.76919 2.83316 2.83316 2.85441 + 1 1 O 1S 0.00000 0.00000 0.00000 0.00029 + 2 2S 0.00000 0.00000 0.00000 -0.00530 + 3 3S 0.00000 0.00000 0.00000 0.00677 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.50000 + 11 6D+1 1.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 1.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.86602 + 14 6D-2 0.00000 0.00000 1.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04748 + 2 2S -0.10301 0.25874 + 3 3S -0.13448 0.29124 0.32816 + 4 4PX 0.00000 0.00000 0.00000 0.49405 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.44902 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.31029 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.32087 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00001 -0.00038 -0.00043 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00001 -0.00066 -0.00074 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.49405 + 7 5PX 0.00000 0.19487 + 8 5PY 0.00000 0.00000 0.22929 + 9 5PZ 0.31029 0.00000 0.00000 0.19487 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 O 1S 1.04748 + 2 2S -0.10301 0.25874 + 3 3S -0.13448 0.29124 0.32816 + 4 4PX 0.00000 0.00000 0.00000 0.00000 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.44902 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.32087 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00001 -0.00038 -0.00043 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00001 -0.00066 -0.00074 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.00000 + 7 5PX 0.00000 0.00000 + 8 5PY 0.00000 0.00000 0.22929 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 O 1S 2.09496 + 2 2S -0.04639 0.51747 + 3 3S -0.04944 0.46145 0.65632 + 4 4PX 0.00000 0.00000 0.00000 0.49405 + 5 4PY 0.00000 0.00000 0.00000 0.00000 0.89805 + 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PX 0.00000 0.00000 0.00000 0.15554 0.00000 + 8 5PY 0.00000 0.00000 0.00000 0.00000 0.32169 + 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 4PZ 0.49405 + 7 5PX 0.00000 0.19487 + 8 5PY 0.00000 0.00000 0.45858 + 9 5PZ 0.15554 0.00000 0.00000 0.19487 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 + 11 6D+1 0.00000 + 12 6D-1 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.99913 0.99957 0.99957 0.00000 + 2 2S 0.93253 0.46627 0.46627 0.00000 + 3 3S 1.06833 0.53416 0.53416 0.00000 + 4 4PX 0.64959 0.64959 0.00000 0.64959 + 5 4PY 1.21973 0.60987 0.60987 0.00000 + 6 4PZ 0.64959 0.64959 0.00000 0.64959 + 7 5PX 0.35041 0.35041 0.00000 0.35041 + 8 5PY 0.78027 0.39013 0.39013 0.00000 + 9 5PZ 0.35041 0.35041 0.00000 0.35041 + 10 6D 0 0.00000 0.00000 0.00000 0.00000 + 11 6D+1 0.00000 0.00000 0.00000 0.00000 + 12 6D-1 0.00000 0.00000 0.00000 0.00000 + 13 6D+2 0.00000 0.00000 0.00000 0.00000 + 14 6D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 O 8.000000 + Atomic-Atomic Spin Densities. + 1 + 1 O 2.000000 + Mulliken charges and spin densities: + 1 2 + 1 O 0.000000 2.000000 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O 0.000000 2.000000 + Electronic spatial extent (au): = 10.8967 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -4.5041 YY= -5.6483 ZZ= -4.5041 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.3814 YY= -0.7628 ZZ= 0.3814 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -2.7404 YYYY= -3.9814 ZZZZ= -2.7404 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.1203 XXZZ= -0.9135 YYZZ= -1.1203 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-1.780637476565D+02 KE= 7.479160320690D+01 + Symmetry AG KE= 6.464131927986D+01 + Symmetry B1G KE= 1.081951124988D-37 + Symmetry B2G KE=-9.950995787064D-54 + Symmetry B3G KE= 1.081951124988D-37 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 2.617188198384D+00 + Symmetry B2U KE= 4.915907530271D+00 + Symmetry B3U KE= 2.617188198384D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -20.701163 29.225175 + 2 (A1G)--O -1.397942 3.095484 + 3 O -0.690871 2.457954 + 4 O -0.690871 2.617188 + 5 O -0.597451 2.617188 + 6 V 1.067888 3.330893 + 7 V 1.067888 3.330893 + 8 V 1.130644 3.490127 + 9 (A1G)--V 1.328560 3.953355 + 10 (EG)--V 2.769190 4.147500 + 11 (T2G)--V 2.769190 4.147500 + 12 (T2G)--V 2.833163 4.147500 + 13 (T2G)--V 2.833163 4.147500 + 14 (EG)--V 2.854412 4.147474 + Total kinetic energy from orbitals= 8.002597960367D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 1.956213 -3.912426 1.956213 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -3.9124 283.100 101.017 94.432 0.0000 1.0000 0.0000 + 1 O(17) Bbb 1.9562 -141.550 -50.509 -47.216 1.0000 0.0000 0.0000 + Bcc 1.9562 -141.550 -50.509 -47.216 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 12:44:53 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\O1(3)\LOOS\27-Mar-2019\ + 0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\ + 0,3\O\\Version=ES64L-G09RevD.01\HF=-74.7875131\MP2=-74.8959359\MP3=-74 + .9092101\PUHF=-74.7875131\PMP2-0=-74.8959359\MP4SDQ=-74.9105426\CCSD=- + 74.9107561\CCSD(T)=-74.911545\RMSD=2.567e-09\PG=OH [O(O1)]\\@ + + + POCKETA-POCKETA + BARON VON RICHTOFEN + SLAUGHTERED THE ALLIES WITH + HARDLY A CARE. + KILLED EIGHTY-ONE WITH HIS + BLOOD-COLORED TRIPLANE, THEN + UN-AEROBATICALLY + PLUNGED FROM THE AIR. + -- TONY HOFFMAN + Job cpu time: 0 days 0 hours 0 minutes 12.1 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 12:44:53 2019. diff --git a/G09/Atoms/vdz/small_core/P.g09_zmat b/G09/Atoms/vdz/small_core/P.g09_zmat new file mode 100644 index 0000000..cf585a3 --- /dev/null +++ b/G09/Atoms/vdz/small_core/P.g09_zmat @@ -0,0 +1,2 @@ +0,4 +P diff --git a/G09/Atoms/vdz/small_core/P.inp b/G09/Atoms/vdz/small_core/P.inp new file mode 100644 index 0000000..5404778 --- /dev/null +++ b/G09/Atoms/vdz/small_core/P.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint + +G2 + +0,4 +P + + diff --git a/G09/Atoms/vdz/small_core/P.out b/G09/Atoms/vdz/small_core/P.out new file mode 100644 index 0000000..452ebcf --- /dev/null +++ b/G09/Atoms/vdz/small_core/P.out @@ -0,0 +1,885 @@ + 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/41745/Gau-2314.inp" -scrdir="/mnt/beegfs/tmpdir/41745/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2315. + + 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 12:44:54 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 4 + P + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 31 + AtmWgt= 30.9737634 + NucSpn= 1 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 1.1316000 + AtZNuc= 15.0000000 + Leave Link 101 at Wed Mar 27 12:44:54 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry P(4) + Framework group OH[O(P)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 12:44:54 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 50 were deleted. + AO basis set (Overlap normalization): + Atom P1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.9484000000D+05 0.2552359878D-03 + 0.1422000000D+05 0.1979823882D-02 + 0.3236000000D+04 0.1026485203D-01 + 0.9171000000D+03 0.4143747364D-01 + 0.2995000000D+03 0.1318300687D+00 + 0.1081000000D+03 0.3082722231D+00 + 0.4218000000D+02 0.4198812898D+00 + 0.1728000000D+02 0.2224305272D+00 + 0.4858000000D+01 0.1841567602D-01 + Atom P1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.3236000000D+04 -0.5968380732D-04 + 0.9171000000D+03 -0.1893137803D-03 + 0.2995000000D+03 -0.3531267320D-02 + 0.1081000000D+03 -0.1578691497D-01 + 0.4218000000D+02 -0.8178538072D-01 + 0.1728000000D+02 -0.5315517357D-01 + 0.4858000000D+01 0.5091508541D+00 + 0.1818000000D+01 0.5935962500D+00 + Atom P1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.3236000000D+04 -0.4939578343D-05 + 0.9171000000D+03 0.1847442598D-04 + 0.1081000000D+03 0.1007488212D-02 + 0.4218000000D+02 0.3104108700D-02 + 0.1728000000D+02 0.7609426376D-02 + 0.4858000000D+01 -0.9223370252D-01 + 0.1818000000D+01 -0.3856048195D+00 + 0.3372000000D+00 0.1196823700D+01 + Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.1232000000D+00 0.1000000000D+01 + Atom P1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.3705000000D+03 0.3971948121D-02 + 0.8733000000D+02 0.3040942277D-01 + 0.2759000000D+02 0.1303107929D+00 + 0.1000000000D+02 0.3294093415D+00 + 0.3825000000D+01 0.4602762565D+00 + 0.1494000000D+01 0.2528480381D+00 + Atom P1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.8733000000D+02 0.4203417805D-03 + 0.2759000000D+02 -0.2170318972D-02 + 0.1000000000D+02 0.4277732466D-04 + 0.3825000000D+01 -0.4223986262D-01 + 0.1494000000D+01 0.9232244981D-01 + 0.3921000000D+00 0.9549145721D+00 + Atom P1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.1186000000D+00 0.1000000000D+01 + Atom P1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.3730000000D+00 0.1000000000D+01 + There are 7 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 1 symmetry adapted cartesian basis functions of B2G symmetry. + There are 1 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 3 symmetry adapted cartesian basis functions of B1U symmetry. + There are 3 symmetry adapted cartesian basis functions of B2U symmetry. + There are 3 symmetry adapted cartesian basis functions of B3U symmetry. + There are 6 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 1 symmetry adapted basis functions of B2G symmetry. + There are 1 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 3 symmetry adapted basis functions of B1U symmetry. + There are 3 symmetry adapted basis functions of B2U symmetry. + There are 3 symmetry adapted basis functions of B3U symmetry. + 18 basis functions, 71 primitive gaussians, 19 cartesian basis functions + 9 alpha electrons 6 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 12:44:54 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 18 RedAO= T EigKep= 3.99D-01 NBF= 6 1 1 1 0 3 3 3 + NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 6 1 1 1 0 3 3 3 + Leave Link 302 at Wed Mar 27 12:44:54 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 12:44:55 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.19D-01 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -340.208137006352 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) + (T1U) + Virtual (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) + (T2G) + The electronic state of the initial guess is 4-A1G. + Leave Link 401 at Wed Mar 27 12:44:55 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=876837. + IVT= 20557 IEndB= 20557 NGot= 33554432 MDV= 33527168 + LenX= 33527168 LenY= 33526286 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -340.701547148691 + DIIS: error= 4.77D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -340.701547148691 IErMin= 1 ErrMin= 4.77D-02 + ErrMax= 4.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-02 BMatP= 2.12D-02 + IDIUse=3 WtCom= 5.23D-01 WtEn= 4.77D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.606 Goal= None Shift= 0.000 + GapD= 0.606 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=5.01D-03 MaxDP=3.17D-02 OVMax= 0.00D+00 + + Cycle 2 Pass 1 IDiag 1: + E= -340.708877670215 Delta-E= -0.007330521525 Rises=F Damp=F + DIIS: error= 3.34D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -340.708877670215 IErMin= 2 ErrMin= 3.34D-03 + ErrMax= 3.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-04 BMatP= 2.12D-02 + IDIUse=3 WtCom= 9.67D-01 WtEn= 3.34D-02 + Coeff-Com: 0.215D-01 0.978D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.208D-01 0.979D+00 + Gap= 0.609 Goal= None Shift= 0.000 + RMSDP=1.28D-03 MaxDP=1.24D-02 DE=-7.33D-03 OVMax= 0.00D+00 + + Cycle 3 Pass 1 IDiag 1: + E= -340.709007886145 Delta-E= -0.000130215929 Rises=F Damp=F + DIIS: error= 5.27D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -340.709007886145 IErMin= 3 ErrMin= 5.27D-04 + ErrMax= 5.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-06 BMatP= 1.02D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.27D-03 + Coeff-Com: -0.575D-02 0.125D+00 0.880D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.572D-02 0.125D+00 0.881D+00 + Gap= 0.610 Goal= None Shift= 0.000 + RMSDP=2.15D-04 MaxDP=2.08D-03 DE=-1.30D-04 OVMax= 0.00D+00 + + Cycle 4 Pass 1 IDiag 1: + E= -340.709013836222 Delta-E= -0.000005950077 Rises=F Damp=F + DIIS: error= 1.06D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -340.709013836222 IErMin= 4 ErrMin= 1.06D-04 + ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-08 BMatP= 5.40D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 + Coeff-Com: 0.756D-03-0.369D-01-0.154D+00 0.119D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.755D-03-0.368D-01-0.154D+00 0.119D+01 + Gap= 0.610 Goal= None Shift= 0.000 + RMSDP=4.69D-05 MaxDP=5.57D-04 DE=-5.95D-06 OVMax= 0.00D+00 + + Cycle 5 Pass 1 IDiag 1: + E= -340.709013983644 Delta-E= -0.000000147422 Rises=F Damp=F + DIIS: error= 2.35D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -340.709013983644 IErMin= 5 ErrMin= 2.35D-06 + ErrMax= 2.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-11 BMatP= 6.96D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.123D-04 0.140D-02 0.323D-02-0.621D-01 0.106D+01 + Coeff: -0.123D-04 0.140D-02 0.323D-02-0.621D-01 0.106D+01 + Gap= 0.610 Goal= None Shift= 0.000 + RMSDP=1.33D-06 MaxDP=1.34D-05 DE=-1.47D-07 OVMax= 0.00D+00 + + Cycle 6 Pass 1 IDiag 1: + E= -340.709013983764 Delta-E= -0.000000000120 Rises=F Damp=F + DIIS: error= 2.62D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -340.709013983764 IErMin= 6 ErrMin= 2.62D-08 + ErrMax= 2.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-15 BMatP= 8.05D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.200D-06-0.259D-04-0.586D-04 0.155D-02-0.307D-01 0.103D+01 + Coeff: 0.200D-06-0.259D-04-0.586D-04 0.155D-02-0.307D-01 0.103D+01 + Gap= 0.610 Goal= None Shift= 0.000 + RMSDP=6.70D-09 MaxDP=7.96D-08 DE=-1.20D-10 OVMax= 0.00D+00 + + SCF Done: E(ROHF) = -340.709013984 A.U. after 6 cycles + NFock= 6 Conv=0.67D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.5000 = 3.7500 S= 1.5000 + = 0.000000000000E+00 + KE= 3.407085665742D+02 PE=-8.122314714796D+02 EE= 1.308138909217D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 3.7500, after 3.7500 + Leave Link 502 at Wed Mar 27 12:44:55 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.5000 = 3.7500 S= 1.5000 + ExpMin= 1.19D-01 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 6.11D-06 + Largest core mixing into a valence orbital is 4.90D-06 + Largest valence mixing into a core orbital is 6.91D-06 + Largest core mixing into a valence orbital is 5.56D-06 + Range of M.O.s used for correlation: 2 18 + NBasis= 18 NAE= 9 NBE= 6 NFC= 1 NFV= 0 + NROrb= 17 NOA= 8 NOB= 5 NVA= 9 NVB= 12 + Singles contribution to E2= -0.2451096325D-04 + Leave Link 801 at Wed Mar 27 12:44:55 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 8 LenV= 33373717 + LASXX= 1510 LTotXX= 1510 LenRXX= 1510 + LTotAB= 2376 MaxLAS= 25840 LenRXY= 25840 + NonZer= 29104 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 748246 + 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= 5 LenV= 33373717 + LASXX= 1195 LTotXX= 1195 LenRXX= 16150 + LTotAB= 495 MaxLAS= 16150 LenRXY= 495 + NonZer= 18190 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 737541 + 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 = 0.8590488230D-02 E2= -0.1804905620D-01 + alpha-beta T2 = 0.2532641213D-01 E2= -0.5023189810D-01 + beta-beta T2 = 0.1125884623D-03 E2= -0.1130482838D-02 + ANorm= 0.1016879290D+01 + E2 = -0.6943594809D-01 EUMP2 = -0.34077844993186D+03 + (S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01 + E(PUHF)= -0.34070901398D+03 E(PMP2)= -0.34077844993D+03 + Leave Link 804 at Wed Mar 27 12:44:56 2019, MaxMem= 33554432 cpu: 0.3 + (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=838500. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + MP4(R+Q)= 0.16710106D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.3150594D-02 conv= 1.00D-05. + RLE energy= -0.0677986575 + E3= -0.15033347D-01 EROMP3= -0.34079348328D+03 + E4(SDQ)= -0.24922418D-02 ROMP4(SDQ)= -0.34079597552D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.67759103E-01 E(Corr)= -340.77677309 + NORM(A)= 0.10160151D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 1.2712829D-01 conv= 1.00D-05. + RLE energy= -0.0692963584 + DE(Corr)= -0.82464319E-01 E(CORR)= -340.79147830 Delta=-1.47D-02 + NORM(A)= 0.10167966D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 1.1690971D-01 conv= 1.00D-05. + RLE energy= -0.0947696840 + DE(Corr)= -0.82797049E-01 E(CORR)= -340.79181103 Delta=-3.33D-04 + NORM(A)= 0.10336844D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 5.4644349D-02 conv= 1.00D-05. + RLE energy= -0.0849812985 + DE(Corr)= -0.88357154E-01 E(CORR)= -340.79737114 Delta=-5.56D-03 + NORM(A)= 0.10264798D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 1.1570247D-02 conv= 1.00D-05. + RLE energy= -0.0850231886 + DE(Corr)= -0.86340763E-01 E(CORR)= -340.79535475 Delta= 2.02D-03 + NORM(A)= 0.10265155D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 1.1541339D-02 conv= 1.00D-05. + RLE energy= -0.0867360759 + DE(Corr)= -0.86351417E-01 E(CORR)= -340.79536540 Delta=-1.07D-05 + NORM(A)= 0.10277320D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 1.0770769D-04 conv= 1.00D-05. + RLE energy= -0.0867134586 + DE(Corr)= -0.86722764E-01 E(CORR)= -340.79573675 Delta=-3.71D-04 + NORM(A)= 0.10277145D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 3.7851592D-05 conv= 1.00D-05. + RLE energy= -0.0867186740 + DE(Corr)= -0.86717577E-01 E(CORR)= -340.79573156 Delta= 5.19D-06 + NORM(A)= 0.10277184D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 3.2860652D-06 conv= 1.00D-05. + RLE energy= -0.0867188685 + DE(Corr)= -0.86718804E-01 E(CORR)= -340.79573279 Delta=-1.23D-06 + NORM(A)= 0.10277186D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 5.4328659D-07 conv= 1.00D-05. + RLE energy= -0.0867188456 + DE(Corr)= -0.86718851E-01 E(CORR)= -340.79573283 Delta=-4.64D-08 + NORM(A)= 0.10277186D+01 + CI/CC converged in 10 iterations to DelEn=-4.64D-08 Conv= 1.00D-07 ErrA1= 5.43D-07 Conv= 1.00D-05 + Largest amplitude= 6.39D-02 + Time for triples= 2.89 seconds. + T4(CCSD)= -0.11691732D-02 + T5(CCSD)= 0.30339276D-05 + CCSD(T)= -0.34079689897D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 12:45:10 2019, MaxMem= 33554432 cpu: 7.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) + (T1U) + Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) + (EG) + The electronic state is 4-A1G. + Alpha occ. eigenvalues -- -79.97638 -7.51872 -5.41692 -5.41692 -5.41692 + Alpha occ. eigenvalues -- -0.83348 -0.38954 -0.38954 -0.38954 + Alpha virt. eigenvalues -- 0.48439 0.56854 0.56854 0.56854 0.61240 + Alpha virt. eigenvalues -- 0.61240 0.61240 0.61240 0.61240 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O + Eigenvalues -- -79.97638 -7.51872 -5.41692 -5.41692 -5.41692 + 1 1 P 1S 1.00107 -0.27037 0.00000 0.00000 0.00000 + 2 2S -0.00391 1.03404 0.00000 0.00000 0.00000 + 3 3S 0.00063 0.03055 0.00000 0.00000 0.00000 + 4 4S -0.00032 -0.00997 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.99449 0.00000 + 6 5PY 0.00000 0.00000 0.99449 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.99449 + 8 6PX 0.00000 0.00000 0.00000 0.01768 0.00000 + 9 6PY 0.00000 0.00000 0.01768 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.01768 + 11 7PX 0.00000 0.00000 0.00000 -0.00207 0.00000 + 12 7PY 0.00000 0.00000 -0.00207 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (A1G)--O (T1U)--O (T1U)--O (T1U)--O (A1G)--V + Eigenvalues -- -0.83348 -0.38954 -0.38954 -0.38954 0.48439 + 1 1 P 1S 0.07422 0.00000 0.00000 0.00000 -0.10110 + 2 2S -0.28754 0.00000 0.00000 0.00000 -0.17002 + 3 3S 0.52160 0.00000 0.00000 0.00000 -1.85593 + 4 4S 0.55172 0.00000 0.00000 0.00000 1.89330 + 5 5PX 0.00000 0.00000 -0.24165 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 -0.24165 0.00000 + 7 5PZ 0.00000 -0.24165 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.56319 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.56319 0.00000 + 10 6PZ 0.00000 0.56319 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.56907 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.56907 0.00000 + 13 7PZ 0.00000 0.56907 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (T1U)--V (T1U)--V (T1U)--V (T2G)--V (T2G)--V + Eigenvalues -- 0.56854 0.56854 0.56854 0.61240 0.61240 + 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5PX -0.30107 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 -0.30107 0.00000 0.00000 + 7 5PZ 0.00000 -0.30107 0.00000 0.00000 0.00000 + 8 6PX 1.26473 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 1.26473 0.00000 0.00000 + 10 6PZ 0.00000 1.26473 0.00000 0.00000 0.00000 + 11 7PX -1.19004 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 -1.19004 0.00000 0.00000 + 13 7PZ 0.00000 -1.19004 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 1.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 1.00000 0.00000 + 16 17 18 + (T2G)--V (EG)--V (EG)--V + Eigenvalues -- 0.61240 0.61240 0.61240 + 1 1 P 1S 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 -0.15983 0.98715 + 15 8D+1 0.00000 0.00000 0.00000 + 16 8D-1 1.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.98715 0.15983 + 18 8D-2 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 P 1S 1.08075 + 2 2S -0.30483 1.15194 + 3 3S 0.03108 -0.11839 0.27300 + 4 4S 0.04332 -0.16894 0.28747 0.30449 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.04740 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.11852 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13958 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 1.04740 + 7 5PZ 0.00000 1.04740 + 8 6PX 0.00000 0.00000 0.31750 + 9 6PY -0.11852 0.00000 0.00000 0.31750 + 10 6PZ 0.00000 -0.11852 0.00000 0.00000 0.31750 + 11 7PX 0.00000 0.00000 0.32046 0.00000 0.00000 + 12 7PY -0.13958 0.00000 0.00000 0.32046 0.00000 + 13 7PZ 0.00000 -0.13958 0.00000 0.00000 0.32046 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.32384 + 12 7PY 0.00000 0.32384 + 13 7PZ 0.00000 0.00000 0.32384 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 P 1S 1.08075 + 2 2S -0.30483 1.15194 + 3 3S 0.03108 -0.11839 0.27300 + 4 4S 0.04332 -0.16894 0.28747 0.30449 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.98900 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.01758 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00206 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.98900 + 7 5PZ 0.00000 0.98900 + 8 6PX 0.00000 0.00000 0.00031 + 9 6PY 0.01758 0.00000 0.00000 0.00031 + 10 6PZ 0.00000 0.01758 0.00000 0.00000 0.00031 + 11 7PX 0.00000 0.00000 -0.00004 0.00000 0.00000 + 12 7PY -0.00206 0.00000 0.00000 -0.00004 0.00000 + 13 7PZ 0.00000 -0.00206 0.00000 0.00000 -0.00004 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 P 1S 2.16151 + 2 2S -0.16253 2.30387 + 3 3S -0.00238 -0.04197 0.54600 + 4 4S 0.00346 -0.09576 0.48899 0.60898 + 5 5PX 0.00000 0.00000 0.00000 0.00000 2.03640 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.03185 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.01262 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 2.03640 + 7 5PZ 0.00000 2.03640 + 8 6PX 0.00000 0.00000 0.31781 + 9 6PY -0.03185 0.00000 0.00000 0.31781 + 10 6PZ 0.00000 -0.03185 0.00000 0.00000 0.31781 + 11 7PX 0.00000 0.00000 0.20544 0.00000 0.00000 + 12 7PY -0.01262 0.00000 0.00000 0.20544 0.00000 + 13 7PZ 0.00000 -0.01262 0.00000 0.00000 0.20544 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.32384 + 12 7PY 0.00000 0.32384 + 13 7PZ 0.00000 0.00000 0.32384 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 P 1S 2.00006 1.00003 1.00003 0.00000 + 2 2S 2.00362 1.00181 1.00181 0.00000 + 3 3S 0.99065 0.49532 0.49532 0.00000 + 4 4S 1.00567 0.50284 0.50284 0.00000 + 5 5PX 1.99194 0.99757 0.99437 0.00320 + 6 5PY 1.99194 0.99757 0.99437 0.00320 + 7 5PZ 1.99194 0.99757 0.99437 0.00320 + 8 6PX 0.49140 0.48557 0.00584 0.47973 + 9 6PY 0.49140 0.48557 0.00584 0.47973 + 10 6PZ 0.49140 0.48557 0.00584 0.47973 + 11 7PX 0.51666 0.51686 -0.00020 0.51707 + 12 7PY 0.51666 0.51686 -0.00020 0.51707 + 13 7PZ 0.51666 0.51686 -0.00020 0.51707 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 P 15.000000 + Atomic-Atomic Spin Densities. + 1 + 1 P 3.000000 + Mulliken charges and spin densities: + 1 2 + 1 P 0.000000 3.000000 + Sum of Mulliken charges = 0.00000 3.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 P 0.000000 3.000000 + Electronic spatial extent (au): = 29.8862 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -13.3993 YY= -13.3993 ZZ= -13.3993 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -20.2492 YYYY= -20.2492 ZZZZ= -20.2492 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -6.7497 XXZZ= -6.7497 YYZZ= -6.7497 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-8.122314721916D+02 KE= 3.407085665742D+02 + Symmetry AG KE= 2.479541272420D+02 + Symmetry B1G KE= 4.584374935763D-61 + Symmetry B2G KE= 3.746237604844D-61 + Symmetry B3G KE= 5.809773492168D-61 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 3.091814644406D+01 + Symmetry B2U KE= 3.091814644406D+01 + Symmetry B3U KE= 3.091814644406D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -79.976378 106.215874 + 2 (A1G)--O -7.518720 15.876918 + 3 (T1U)--O -5.416915 14.775476 + 4 (T1U)--O -5.416915 14.775476 + 5 (T1U)--O -5.416915 14.775476 + 6 (A1G)--O -0.833481 1.884271 + 7 (T1U)--O -0.389536 1.367194 + 8 (T1U)--O -0.389536 1.367194 + 9 (T1U)--O -0.389536 1.367194 + 10 (A1G)--V 0.484390 2.144541 + 11 (T1U)--V 0.568545 2.294804 + 12 (T1U)--V 0.568545 2.294804 + 13 (T1U)--V 0.568545 2.294804 + 14 (T2G)--V 0.612397 1.305500 + 15 (T2G)--V 0.612397 1.305500 + 16 (T2G)--V 0.612397 1.305500 + 17 (EG)--V 0.612397 1.305500 + 18 (EG)--V 0.612397 1.305500 + Total kinetic energy from orbitals= 3.448101473174D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 P(31) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 12:45:10 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\P1(4)\LOOS\27-Mar-2019\ + 0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\ + 0,4\P\\Version=ES64L-G09RevD.01\State=4-A1G\HF=-340.709014\MP2=-340.77 + 84499\MP3=-340.7934833\PUHF=-340.709014\PMP2-0=-340.7784499\MP4SDQ=-34 + 0.7959755\CCSD=-340.7957328\CCSD(T)=-340.796899\RMSD=6.704e-09\PG=OH [ + O(P1)]\\@ + + + THE MEEK SHALL INHERIT THE EARTH. + (THE REST OF US WILL ESCAPE TO THE STARS) + Job cpu time: 0 days 0 hours 0 minutes 9.6 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 12:45:10 2019. diff --git a/G09/Atoms/vdz/small_core/S.g09_zmat b/G09/Atoms/vdz/small_core/S.g09_zmat new file mode 100644 index 0000000..e217193 --- /dev/null +++ b/G09/Atoms/vdz/small_core/S.g09_zmat @@ -0,0 +1,2 @@ +0,3 +S diff --git a/G09/Atoms/vdz/small_core/S.inp b/G09/Atoms/vdz/small_core/S.inp new file mode 100644 index 0000000..6db4ee4 --- /dev/null +++ b/G09/Atoms/vdz/small_core/S.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint + +G2 + +0,3 +S + + diff --git a/G09/Atoms/vdz/small_core/S.out b/G09/Atoms/vdz/small_core/S.out new file mode 100644 index 0000000..e8b7e64 --- /dev/null +++ b/G09/Atoms/vdz/small_core/S.out @@ -0,0 +1,923 @@ + 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/41745/Gau-2343.inp" -scrdir="/mnt/beegfs/tmpdir/41745/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2344. + + 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 12:45:11 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + S + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 32 + AtmWgt= 31.9720718 + NucSpn= 0 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 0.0000000 + AtZNuc= 16.0000000 + Leave Link 101 at Wed Mar 27 12:45:11 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 16 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry S(3) + Framework group OH[O(S)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 12:45:11 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: 10 primitive shells out of 50 were deleted. + AO basis set (Overlap normalization): + Atom S1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.1108000000D+06 0.2473264502D-03 + 0.1661000000D+05 0.1917849609D-02 + 0.3781000000D+04 0.9949164926D-02 + 0.1071000000D+04 0.4024606574D-01 + 0.3498000000D+03 0.1284272288D+00 + 0.1263000000D+03 0.3030281224D+00 + 0.4926000000D+02 0.4205361301D+00 + 0.2016000000D+02 0.2302228118D+00 + 0.5720000000D+01 0.2021310901D-01 + Atom S1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.3781000000D+04 -0.5704258203D-04 + 0.1071000000D+04 -0.1860388020D-03 + 0.3498000000D+03 -0.3427009259D-02 + 0.1263000000D+03 -0.1562304640D-01 + 0.4926000000D+02 -0.8130386109D-01 + 0.2016000000D+02 -0.5831059483D-01 + 0.5720000000D+01 0.5046764331D+00 + 0.2182000000D+01 0.5994579212D+00 + Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.3781000000D+04 -0.7060308248D-05 + 0.1071000000D+04 0.2628275250D-04 + 0.1263000000D+03 0.1430252033D-02 + 0.4926000000D+02 0.4150870042D-02 + 0.2016000000D+02 0.1071433285D-01 + 0.5720000000D+01 -0.1137041117D+00 + 0.2182000000D+01 -0.4134807352D+00 + 0.4327000000D+00 0.1219112878D+01 + Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.1570000000D+00 0.1000000000D+01 + Atom S1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.3997000000D+03 0.4492098529D-02 + 0.9419000000D+02 0.3429423432D-01 + 0.2975000000D+02 0.1448173162D+00 + 0.1077000000D+02 0.3552755390D+00 + 0.4119000000D+01 0.4613191954D+00 + 0.1625000000D+01 0.2056299248D+00 + Atom S1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.9419000000D+02 0.3591120971D-03 + 0.2975000000D+02 -0.2649934096D-02 + 0.1077000000D+02 -0.2500977796D-02 + 0.4119000000D+01 -0.4704960514D-01 + 0.1625000000D+01 0.1371651777D+00 + 0.4726000000D+00 0.9235408885D+00 + Atom S1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.1407000000D+00 0.1000000000D+01 + Atom S1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.4790000000D+00 0.1000000000D+01 + There are 7 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 1 symmetry adapted cartesian basis functions of B2G symmetry. + There are 1 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 3 symmetry adapted cartesian basis functions of B1U symmetry. + There are 3 symmetry adapted cartesian basis functions of B2U symmetry. + There are 3 symmetry adapted cartesian basis functions of B3U symmetry. + There are 6 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 1 symmetry adapted basis functions of B2G symmetry. + There are 1 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 3 symmetry adapted basis functions of B1U symmetry. + There are 3 symmetry adapted basis functions of B2U symmetry. + There are 3 symmetry adapted basis functions of B3U symmetry. + 18 basis functions, 71 primitive gaussians, 19 cartesian basis functions + 9 alpha electrons 7 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 12:45:11 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= 18 RedAO= T EigKep= 4.01D-01 NBF= 6 1 1 1 0 3 3 3 + NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 6 1 1 1 0 3 3 3 + Leave Link 302 at Wed Mar 27 12:45:11 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 12:45:12 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= -396.991489102588 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) + (T1U) + Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) + (EG) + Leave Link 401 at Wed Mar 27 12:45:12 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=876837. + IVT= 20557 IEndB= 20557 NGot= 33554432 MDV= 33527168 + LenX= 33527168 LenY= 33526286 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -397.486200998649 + DIIS: error= 5.48D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -397.486200998649 IErMin= 1 ErrMin= 5.48D-02 + ErrMax= 5.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-02 BMatP= 2.55D-02 + IDIUse=3 WtCom= 4.52D-01 WtEn= 5.48D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.787 Goal= None Shift= 0.000 + GapD= 0.787 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.24D-03 MaxDP=3.24D-02 OVMax= 0.00D+00 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.492726442815 Delta-E= -0.006525444166 Rises=F Damp=F + DIIS: error= 2.61D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -397.492726442815 IErMin= 2 ErrMin= 2.61D-03 + ErrMax= 2.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-05 BMatP= 2.55D-02 + IDIUse=3 WtCom= 9.74D-01 WtEn= 2.61D-02 + Coeff-Com: 0.987D-02 0.990D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.961D-02 0.990D+00 + Gap= 0.789 Goal= None Shift= 0.000 + RMSDP=9.58D-04 MaxDP=8.24D-03 DE=-6.53D-03 OVMax= 0.00D+00 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.492832514198 Delta-E= -0.000106071383 Rises=F Damp=F + DIIS: error= 6.68D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -397.492832514198 IErMin= 3 ErrMin= 6.68D-04 + ErrMax= 6.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-06 BMatP= 8.51D-05 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.68D-03 + Coeff-Com: -0.603D-02 0.156D+00 0.850D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.599D-02 0.155D+00 0.851D+00 + Gap= 0.789 Goal= None Shift= 0.000 + RMSDP=2.13D-04 MaxDP=2.62D-03 DE=-1.06D-04 OVMax= 0.00D+00 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.492839299305 Delta-E= -0.000006785107 Rises=F Damp=F + DIIS: error= 1.21D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -397.492839299305 IErMin= 4 ErrMin= 1.21D-04 + ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-07 BMatP= 7.05D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03 + Coeff-Com: 0.111D-02-0.502D-01-0.186D+00 0.123D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.111D-02-0.501D-01-0.186D+00 0.123D+01 + Gap= 0.789 Goal= None Shift= 0.000 + RMSDP=5.02D-05 MaxDP=5.23D-04 DE=-6.79D-06 OVMax= 0.00D+00 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.492839607204 Delta-E= -0.000000307899 Rises=F Damp=F + DIIS: error= 9.38D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -397.492839607204 IErMin= 5 ErrMin= 9.38D-06 + ErrMax= 9.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-09 BMatP= 1.36D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.775D-04 0.526D-02 0.114D-01-0.164D+00 0.115D+01 + Coeff: -0.775D-04 0.526D-02 0.114D-01-0.164D+00 0.115D+01 + Gap= 0.789 Goal= None Shift= 0.000 + RMSDP=4.90D-06 MaxDP=4.50D-05 DE=-3.08D-07 OVMax= 0.00D+00 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.492839610018 Delta-E= -0.000000002813 Rises=F Damp=F + DIIS: error= 1.25D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -397.492839610018 IErMin= 6 ErrMin= 1.25D-06 + ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-11 BMatP= 1.38D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.454D-05-0.497D-03-0.479D-03 0.200D-01-0.235D+00 0.122D+01 + Coeff: 0.454D-05-0.497D-03-0.479D-03 0.200D-01-0.235D+00 0.122D+01 + Gap= 0.789 Goal= None Shift= 0.000 + RMSDP=5.69D-07 MaxDP=5.83D-06 DE=-2.81D-09 OVMax= 0.00D+00 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.492839610047 Delta-E= -0.000000000029 Rises=F Damp=F + DIIS: error= 1.46D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -397.492839610047 IErMin= 7 ErrMin= 1.46D-08 + ErrMax= 1.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-15 BMatP= 1.55D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.151D-06 0.179D-04 0.146D-04-0.855D-03 0.110D-01-0.630D-01 + Coeff-Com: 0.105D+01 + Coeff: -0.151D-06 0.179D-04 0.146D-04-0.855D-03 0.110D-01-0.630D-01 + Coeff: 0.105D+01 + Gap= 0.789 Goal= None Shift= 0.000 + RMSDP=4.90D-09 MaxDP=3.81D-08 DE=-2.92D-11 OVMax= 0.00D+00 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -397.492839610 A.U. after 7 cycles + NFock= 7 Conv=0.49D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 3.974955882044D+02 PE=-9.469200303969D+02 EE= 1.519316025824D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Wed Mar 27 12:45:12 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 1.41D-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 6.82D-06 + Largest core mixing into a valence orbital is 5.42D-06 + Largest valence mixing into a core orbital is 7.44D-06 + Largest core mixing into a valence orbital is 5.92D-06 + Range of M.O.s used for correlation: 2 18 + NBasis= 18 NAE= 9 NBE= 7 NFC= 1 NFV= 0 + NROrb= 17 NOA= 8 NOB= 6 NVA= 9 NVB= 11 + Singles contribution to E2= -0.2704115865D-02 + Leave Link 801 at Wed Mar 27 12:45:13 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 8 LenV= 33373813 + LASXX= 1510 LTotXX= 1510 LenRXX= 1510 + LTotAB= 2376 MaxLAS= 25840 LenRXY= 25840 + NonZer= 29104 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 748246 + 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= 6 LenV= 33373813 + LASXX= 1326 LTotXX= 1326 LenRXX= 19380 + LTotAB= 567 MaxLAS= 19380 LenRXY= 567 + NonZer= 21828 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 740843 + 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 = 0.7515241990D-02 E2= -0.1893479506D-01 + alpha-beta T2 = 0.2799239960D-01 E2= -0.6911113019D-01 + beta-beta T2 = 0.1303212441D-02 E2= -0.3807461653D-02 + ANorm= 0.1019034453D+01 + E2 = -0.9455750277D-01 EUMP2 = -0.39758739711282D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.39749283961D+03 E(PMP2)= -0.39758739711D+03 + Leave Link 804 at Wed Mar 27 12:45:13 2019, MaxMem= 33554432 cpu: 0.3 + (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=838500. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + MP4(R+Q)= 0.17064179D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.3834265D-02 conv= 1.00D-05. + RLE energy= -0.0928796699 + E3= -0.15377336D-01 EROMP3= -0.39760277445D+03 + E4(SDQ)= -0.18215519D-02 ROMP4(SDQ)= -0.39760459600D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.92848202E-01 E(Corr)= -397.58568781 + NORM(A)= 0.10183065D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 1.3429386D-01 conv= 1.00D-05. + RLE energy= -0.0944570322 + DE(Corr)= -0.10794983 E(CORR)= -397.60078944 Delta=-1.51D-02 + NORM(A)= 0.10189712D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 1.2315185D-01 conv= 1.00D-05. + RLE energy= -0.0510455800 + DE(Corr)= -0.10824977 E(CORR)= -397.60108938 Delta=-3.00D-04 + NORM(A)= 0.10075967D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 4.2380193D-01 conv= 1.00D-05. + RLE energy= -0.1070348620 + DE(Corr)= -0.98889111E-01 E(CORR)= -397.59172872 Delta= 9.36D-03 + NORM(A)= 0.10249912D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 3.4146274D-02 conv= 1.00D-05. + RLE energy= -0.1142749306 + DE(Corr)= -0.11086721 E(CORR)= -397.60370682 Delta=-1.20D-02 + NORM(A)= 0.10289961D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 1.7460632D-02 conv= 1.00D-05. + RLE energy= -0.1117891046 + DE(Corr)= -0.11231252 E(CORR)= -397.60515213 Delta=-1.45D-03 + NORM(A)= 0.10275721D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 2.8371640D-04 conv= 1.00D-05. + RLE energy= -0.1118288409 + DE(Corr)= -0.11181601 E(CORR)= -397.60465562 Delta= 4.97D-04 + NORM(A)= 0.10275963D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 4.9058480D-05 conv= 1.00D-05. + RLE energy= -0.1118284800 + DE(Corr)= -0.11182534 E(CORR)= -397.60466495 Delta=-9.33D-06 + NORM(A)= 0.10275962D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 3.3873679D-05 conv= 1.00D-05. + RLE energy= -0.1118242231 + DE(Corr)= -0.11182525 E(CORR)= -397.60466486 Delta= 9.00D-08 + NORM(A)= 0.10275936D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 1.6408299D-06 conv= 1.00D-05. + RLE energy= -0.1118242276 + DE(Corr)= -0.11182423 E(CORR)= -397.60466384 Delta= 1.03D-06 + NORM(A)= 0.10275936D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 2.6415406D-07 conv= 1.00D-05. + RLE energy= -0.1118242321 + DE(Corr)= -0.11182423 E(CORR)= -397.60466384 Delta=-5.20D-09 + NORM(A)= 0.10275936D+01 + CI/CC converged in 11 iterations to DelEn=-5.20D-09 Conv= 1.00D-07 ErrA1= 2.64D-07 Conv= 1.00D-05 + Largest amplitude= 5.30D-02 + Time for triples= 4.15 seconds. + T4(CCSD)= -0.13148974D-02 + T5(CCSD)= -0.22821262D-04 + CCSD(T)= -0.39760600156D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 12:45:35 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 (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A) + (?A) + Virtual (T2G) (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -92.00878 -9.00883 -6.70116 -6.70116 -6.67959 + Alpha occ. eigenvalues -- -0.98191 -0.47653 -0.47653 -0.41922 + Alpha virt. eigenvalues -- 0.62433 0.63629 0.63629 0.67721 0.72823 + Alpha virt. eigenvalues -- 0.72823 0.77194 0.77194 0.78637 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O + Eigenvalues -- -92.00878 -9.00883 -6.70116 -6.70116 -6.67959 + 1 1 S 1S 1.00126 -0.27515 0.00000 0.00000 0.00000 + 2 2S -0.00450 1.03533 0.00000 0.00000 0.00000 + 3 3S 0.00070 0.03237 0.00000 0.00000 0.00000 + 4 4S -0.00036 -0.00966 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.99613 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.99613 + 7 5PZ 0.00000 0.00000 0.99709 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.01168 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.01168 + 10 6PZ 0.00000 0.00000 0.00865 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 -0.00065 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 -0.00065 + 13 7PZ 0.00000 0.00000 0.00004 0.00000 0.00000 + 14 8D 0 -0.00001 -0.00013 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (A1G)--O O O O (T2G)--V + Eigenvalues -- -0.98191 -0.47653 -0.47653 -0.41922 0.62433 + 1 1 S 1S 0.07992 0.00000 0.00000 0.00000 -0.11104 + 2 2S -0.29701 0.00000 0.00000 0.00000 -0.20373 + 3 3S 0.51904 0.00000 0.00000 0.00000 -1.84636 + 4 4S 0.55699 0.00000 0.00000 0.00000 1.89090 + 5 5PX 0.00000 0.00000 0.00000 -0.26291 0.00000 + 6 5PY 0.00000 0.00000 -0.26291 0.00000 0.00000 + 7 5PZ 0.00000 -0.25282 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.62459 0.00000 + 9 6PY 0.00000 0.00000 0.62459 0.00000 0.00000 + 10 6PZ 0.00000 0.59201 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.51875 0.00000 + 12 7PY 0.00000 0.00000 0.51875 0.00000 0.00000 + 13 7PZ 0.00000 0.55016 0.00000 0.00000 0.00000 + 14 8D 0 0.00226 0.00000 0.00000 0.00000 0.01680 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + V V V (T2G)--V (T2G)--V + Eigenvalues -- 0.63629 0.63629 0.67721 0.72823 0.72823 + 1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5PX -0.30266 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 -0.30266 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 -0.30804 0.00000 0.00000 + 8 6PX 1.21903 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 1.21903 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 1.23521 0.00000 0.00000 + 11 7PX -1.18928 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 -1.18928 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 -1.17508 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 1.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 1.00000 + 16 17 18 + (T2G)--V (T2G)--V (T2G)--V + Eigenvalues -- 0.77194 0.77194 0.78637 + 1 1 S 1S 0.00000 0.00000 0.00166 + 2 2S 0.00000 0.00000 0.00423 + 3 3S 0.00000 0.00000 0.02985 + 4 4S 0.00000 0.00000 -0.03303 + 5 5PX 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.99986 + 15 8D+1 0.00000 1.00000 0.00000 + 16 8D-1 1.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 S 1S 1.08462 + 2 2S -0.31312 1.16015 + 3 3S 0.03328 -0.12065 0.27045 + 4 4S 0.04681 -0.17544 0.28879 0.31034 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.06140 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.15258 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13703 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00021 -0.00080 0.00117 0.00126 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 1.06140 + 7 5PZ 0.00000 1.05811 + 8 6PX 0.00000 0.00000 0.39025 + 9 6PY -0.15258 0.00000 0.00000 0.39025 + 10 6PZ 0.00000 -0.14104 0.00000 0.00000 0.35055 + 11 7PX 0.00000 0.00000 0.32400 0.00000 0.00000 + 12 7PY -0.13703 0.00000 0.00000 0.32400 0.00000 + 13 7PZ 0.00000 -0.13905 0.00000 0.00000 0.32570 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.26911 + 12 7PY 0.00000 0.26911 + 13 7PZ 0.00000 0.00000 0.30268 + 14 8D 0 0.00000 0.00000 0.00000 0.00001 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 S 1S 1.08462 + 2 2S -0.31312 1.16015 + 3 3S 0.03328 -0.12065 0.27045 + 4 4S 0.04681 -0.17544 0.28879 0.31034 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.99227 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.01163 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00065 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00021 -0.00080 0.00117 0.00126 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.99227 + 7 5PZ 0.00000 1.05811 + 8 6PX 0.00000 0.00000 0.00014 + 9 6PY 0.01163 0.00000 0.00000 0.00014 + 10 6PZ 0.00000 -0.14104 0.00000 0.00000 0.35055 + 11 7PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 12 7PY -0.00065 0.00000 0.00000 -0.00001 0.00000 + 13 7PZ 0.00000 -0.13905 0.00000 0.00000 0.32570 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00000 + 12 7PY 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.30268 + 14 8D 0 0.00000 0.00000 0.00000 0.00001 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 S 1S 2.16924 + 2 2S -0.17018 2.32029 + 3 3S -0.00305 -0.04137 0.54089 + 4 4S 0.00406 -0.10421 0.48919 0.62067 + 5 5PX 0.00000 0.00000 0.00000 0.00000 2.05367 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.04673 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.01229 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 2.05367 + 7 5PZ 0.00000 2.11623 + 8 6PX 0.00000 0.00000 0.39039 + 9 6PY -0.04673 0.00000 0.00000 0.39039 + 10 6PZ 0.00000 -0.09352 0.00000 0.00000 0.70110 + 11 7PX 0.00000 0.00000 0.20244 0.00000 0.00000 + 12 7PY -0.01229 0.00000 0.00000 0.20244 0.00000 + 13 7PZ 0.00000 -0.02483 0.00000 0.00000 0.40701 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.26911 + 12 7PY 0.00000 0.26911 + 13 7PZ 0.00000 0.00000 0.60536 + 14 8D 0 0.00000 0.00000 0.00000 0.00001 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 S 1S 2.00007 1.00004 1.00004 0.00000 + 2 2S 2.00453 1.00227 1.00227 0.00000 + 3 3S 0.98566 0.49283 0.49283 0.00000 + 4 4S 1.00972 0.50486 0.50486 0.00000 + 5 5PX 1.99465 0.99858 0.99607 0.00250 + 6 5PY 1.99465 0.99858 0.99607 0.00250 + 7 5PZ 1.99788 0.99894 0.99894 0.00000 + 8 6PX 0.54610 0.54211 0.00399 0.53812 + 9 6PY 0.54610 0.54211 0.00399 0.53812 + 10 6PZ 1.01459 0.50729 0.50729 0.00000 + 11 7PX 0.45925 0.45931 -0.00006 0.45937 + 12 7PY 0.45925 0.45931 -0.00006 0.45937 + 13 7PZ 0.98753 0.49377 0.49377 0.00000 + 14 8D 0 0.00001 0.00001 0.00001 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 S 16.000000 + Atomic-Atomic Spin Densities. + 1 + 1 S 2.000000 + Mulliken charges and spin densities: + 1 2 + 1 S 0.000000 2.000000 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 S 0.000000 2.000000 + Electronic spatial extent (au): = 28.7621 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.9403 YY= -11.9403 ZZ= -14.8054 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.9550 YY= 0.9550 ZZ= -1.9100 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -14.1470 YYYY= -14.1470 ZZZZ= -20.4837 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.7157 XXZZ= -5.7718 YYZZ= -5.7718 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-9.469200301090D+02 KE= 3.974955882044D+02 + Symmetry AG KE= 2.847376377888D+02 + Symmetry B1G KE= 1.608954255529D-54 + Symmetry B2G KE= 9.622882001129D-38 + Symmetry B3G KE= 9.622882001128D-38 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 3.871427061647D+01 + Symmetry B2U KE= 3.702183989956D+01 + Symmetry B3U KE= 3.702183989956D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -92.008779 121.179673 + 2 (A1G)--O -9.008833 18.723722 + 3 (T1U)--O -6.701161 17.610602 + 4 (T1U)--O -6.701161 17.579588 + 5 (T1U)--O -6.679589 17.579588 + 6 (A1G)--O -0.981910 2.465424 + 7 O -0.476533 1.746533 + 8 O -0.476533 1.862664 + 9 O -0.419216 1.862664 + 10 (T2G)--V 0.624327 2.856821 + 11 V 0.636294 2.722838 + 12 V 0.636294 2.722838 + 13 V 0.677209 2.807954 + 14 (T2G)--V 0.728229 1.676500 + 15 (T2G)--V 0.728229 1.676500 + 16 (T2G)--V 0.771941 1.676500 + 17 (T2G)--V 0.771941 1.676500 + 18 (T2G)--V 0.786368 1.676643 + Total kinetic energy from orbitals= 4.012209157553D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 S(33) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 1.989381 1.989381 -3.978762 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -3.9788 -163.126 -58.207 -54.413 0.0000 0.0000 1.0000 + 1 S(33) Bbb 1.9894 81.563 29.104 27.206 1.0000 0.0000 0.0000 + Bcc 1.9894 81.563 29.104 27.206 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 12:45:35 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\S1(3)\LOOS\27-Mar-2019\ + 0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\ + 0,3\S\\Version=ES64L-G09RevD.01\HF=-397.4928396\MP2=-397.5873971\MP3=- + 397.6027744\PUHF=-397.4928396\PMP2-0=-397.5873971\MP4SDQ=-397.604596\C + CSD=-397.6046638\CCSD(T)=-397.6060016\RMSD=4.900e-09\PG=OH [O(S1)]\\@ + + + IF IT HAPPENS, IT MUST BE POSSIBLE. + + -- THE UNNAMED LAW FROM PAUL DICKSON'S + "THE OFFICIAL RULES" + Job cpu time: 0 days 0 hours 0 minutes 13.9 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 12:45:35 2019. diff --git a/G09/Atoms/vdz/small_core/Si.g09_zmat b/G09/Atoms/vdz/small_core/Si.g09_zmat new file mode 100644 index 0000000..b3efce4 --- /dev/null +++ b/G09/Atoms/vdz/small_core/Si.g09_zmat @@ -0,0 +1,2 @@ +0,3 +Si diff --git a/G09/Atoms/vdz/small_core/Si.inp b/G09/Atoms/vdz/small_core/Si.inp new file mode 100644 index 0000000..86ba871 --- /dev/null +++ b/G09/Atoms/vdz/small_core/Si.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint + +G2 + +0,3 +Si + + diff --git a/G09/Atoms/vdz/small_core/Si.out b/G09/Atoms/vdz/small_core/Si.out new file mode 100644 index 0000000..2256204 --- /dev/null +++ b/G09/Atoms/vdz/small_core/Si.out @@ -0,0 +1,958 @@ + 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/41745/Gau-2347.inp" -scrdir="/mnt/beegfs/tmpdir/41745/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2348. + + 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 12:45:35 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 Wed Mar 27 12:45:36 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Si(3) + Framework group OH[O(Si)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 12:45:36 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 50 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.9243000000D-01 0.1000000000D+01 + Atom Si1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.8768000000D-01 0.1000000000D+01 + Atom Si1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.2750000000D+00 0.1000000000D+01 + There are 7 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 1 symmetry adapted cartesian basis functions of B2G symmetry. + There are 1 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 3 symmetry adapted cartesian basis functions of B1U symmetry. + There are 3 symmetry adapted cartesian basis functions of B2U symmetry. + There are 3 symmetry adapted cartesian basis functions of B3U symmetry. + There are 6 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 1 symmetry adapted basis functions of B2G symmetry. + There are 1 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 3 symmetry adapted basis functions of B1U symmetry. + There are 3 symmetry adapted basis functions of B2U symmetry. + There are 3 symmetry adapted basis functions of B3U symmetry. + 18 basis functions, 71 primitive gaussians, 19 cartesian basis functions + 8 alpha electrons 6 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 12:45:36 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= 18 RedAO= T EigKep= 4.01D-01 NBF= 6 1 1 1 0 3 3 3 + NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 6 1 1 1 0 3 3 3 + Leave Link 302 at Wed Mar 27 12:45:36 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 12:45:36 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -288.437399609051 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) + Virtual (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) + (T2G) (T2G) + Leave Link 401 at Wed Mar 27 12:45:36 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=876837. + IVT= 20557 IEndB= 20557 NGot= 33554432 MDV= 33527168 + LenX= 33527168 LenY= 33526286 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -288.840488363680 + DIIS: error= 4.06D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -288.840488363680 IErMin= 1 ErrMin= 4.06D-02 + ErrMax= 4.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-02 BMatP= 1.53D-02 + IDIUse=3 WtCom= 5.94D-01 WtEn= 4.06D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.084 Goal= None Shift= 0.000 + GapD= 0.084 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. + Damping current iteration by 2.50D-01 + RMSDP=4.12D-03 MaxDP=2.42D-02 OVMax= 7.48D-03 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.841934400258 Delta-E= -0.001446036578 Rises=F Damp=T + DIIS: error= 3.03D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -288.841934400258 IErMin= 2 ErrMin= 3.03D-02 + ErrMax= 3.03D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-03 BMatP= 1.53D-02 + IDIUse=3 WtCom= 6.97D-01 WtEn= 3.03D-01 + Coeff-Com: -0.281D+01 0.381D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.196D+01 0.296D+01 + Gap= 0.076 Goal= None Shift= 0.000 + RMSDP=2.55D-03 MaxDP=1.41D-02 DE=-1.45D-03 OVMax= 3.02D-05 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.846188067685 Delta-E= -0.004253667427 Rises=F Damp=F + DIIS: error= 3.07D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -288.846188067685 IErMin= 3 ErrMin= 3.07D-03 + ErrMax= 3.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-04 BMatP= 8.44D-03 + IDIUse=3 WtCom= 9.69D-01 WtEn= 3.07D-02 + Coeff-Com: -0.116D+01 0.154D+01 0.623D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.112D+01 0.149D+01 0.634D+00 + Gap= 0.077 Goal= None Shift= 0.000 + RMSDP=8.02D-04 MaxDP=9.92D-03 DE=-4.25D-03 OVMax= 1.39D-04 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.846367670229 Delta-E= -0.000179602544 Rises=F Damp=F + DIIS: error= 1.64D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -288.846367670229 IErMin= 4 ErrMin= 1.64D-03 + ErrMax= 1.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-05 BMatP= 1.33D-04 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.64D-02 + Coeff-Com: -0.254D+00 0.348D+00-0.687D+00 0.159D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.250D+00 0.342D+00-0.676D+00 0.158D+01 + Gap= 0.078 Goal= None Shift= 0.000 + RMSDP=6.93D-04 MaxDP=8.22D-03 DE=-1.80D-04 OVMax= 1.28D-05 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.846432206881 Delta-E= -0.000064536651 Rises=F Damp=F + DIIS: error= 4.03D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -288.846432206881 IErMin= 5 ErrMin= 4.03D-04 + ErrMax= 4.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-06 BMatP= 3.47D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.03D-03 + Coeff-Com: 0.597D-01-0.811D-01 0.905D-01-0.619D+00 0.155D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.595D-01-0.808D-01 0.901D-01-0.617D+00 0.155D+01 + Gap= 0.078 Goal= None Shift= 0.000 + RMSDP=2.96D-04 MaxDP=3.34D-03 DE=-6.45D-05 OVMax= 1.12D-05 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.846436619303 Delta-E= -0.000004412422 Rises=F Damp=F + DIIS: error= 8.53D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -288.846436619303 IErMin= 6 ErrMin= 8.53D-05 + ErrMax= 8.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-08 BMatP= 2.22D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.181D-02-0.234D-02-0.668D-02 0.110D+00-0.177D+00 0.107D+01 + Coeff: 0.181D-02-0.234D-02-0.668D-02 0.110D+00-0.177D+00 0.107D+01 + Gap= 0.078 Goal= None Shift= 0.000 + RMSDP=4.52D-05 MaxDP=5.40D-04 DE=-4.41D-06 OVMax= 1.90D-06 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.846436796349 Delta-E= -0.000000177047 Rises=F Damp=F + DIIS: error= 2.22D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -288.846436796349 IErMin= 7 ErrMin= 2.22D-06 + ErrMax= 2.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-11 BMatP= 9.08D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.161D-03-0.223D-03 0.642D-03-0.162D-01 0.283D-01-0.183D+00 + Coeff-Com: 0.117D+01 + Coeff: 0.161D-03-0.223D-03 0.642D-03-0.162D-01 0.283D-01-0.183D+00 + Coeff: 0.117D+01 + Gap= 0.078 Goal= None Shift= 0.000 + RMSDP=1.08D-06 MaxDP=1.30D-05 DE=-1.77D-07 OVMax= 1.98D-07 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.846436796475 Delta-E= -0.000000000126 Rises=F Damp=F + DIIS: error= 2.61D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -288.846436796475 IErMin= 8 ErrMin= 2.61D-07 + ErrMax= 2.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.59D-13 BMatP= 6.58D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.431D-05 0.599D-05-0.133D-04 0.412D-03-0.654D-03 0.161D-02 + Coeff-Com: -0.175D-01 0.102D+01 + Coeff: -0.431D-05 0.599D-05-0.133D-04 0.412D-03-0.654D-03 0.161D-02 + Coeff: -0.175D-01 0.102D+01 + Gap= 0.078 Goal= None Shift= 0.000 + RMSDP=1.48D-07 MaxDP=1.76D-06 DE=-1.26D-10 OVMax= 3.22D-09 + + Cycle 9 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.846436796477 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 6.97D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -288.846436796477 IErMin= 9 ErrMin= 6.97D-09 + ErrMax= 6.97D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-16 BMatP= 8.59D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.203D-06-0.280D-06 0.682D-06-0.179D-04 0.232D-04 0.113D-03 + Coeff-Com: 0.251D-03-0.777D-01 0.108D+01 + Coeff: 0.203D-06-0.280D-06 0.682D-06-0.179D-04 0.232D-04 0.113D-03 + Coeff: 0.251D-03-0.777D-01 0.108D+01 + Gap= 0.078 Goal= None Shift= 0.000 + RMSDP=4.03D-09 MaxDP=4.76D-08 DE=-1.71D-12 OVMax= 2.28D-10 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -288.846436796 A.U. after 9 cycles + NFock= 9 Conv=0.40D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 2.888459701522D+02 PE=-6.894227624747D+02 EE= 1.117303555260D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Wed Mar 27 12:45:37 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 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 4.15D-06 + Largest core mixing into a valence orbital is 3.31D-06 + Largest valence mixing into a core orbital is 4.53D-06 + Largest core mixing into a valence orbital is 3.62D-06 + Range of M.O.s used for correlation: 2 18 + NBasis= 18 NAE= 8 NBE= 6 NFC= 1 NFV= 0 + NROrb= 17 NOA= 7 NOB= 5 NVA= 10 NVB= 12 + Singles contribution to E2= -0.2216702785D-02 + Leave Link 801 at Wed Mar 27 12:45:37 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= 2 MOrb= 7 LenV= 33373761 + LASXX= 1431 LTotXX= 1431 LenRXX= 1431 + LTotAB= 2160 MaxLAS= 22610 LenRXY= 22610 + NonZer= 25466 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 744937 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 33373761 + LASXX= 1195 LTotXX= 1195 LenRXX= 16150 + LTotAB= 603 MaxLAS= 16150 LenRXY= 603 + NonZer= 18190 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 737649 + 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 = 0.4991769081D-02 E2= -0.8569971685D-02 + alpha-beta T2 = 0.2641717328D-01 E2= -0.4194285807D-01 + beta-beta T2 = 0.1198181028D-03 E2= -0.9509094133D-03 + ANorm= 0.1016646835D+01 + E2 = -0.5368044195D-01 EUMP2 = -0.28890011723843D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.28884643680D+03 E(PMP2)= -0.28890011724D+03 + Leave Link 804 at Wed Mar 27 12:45:37 2019, MaxMem= 33554432 cpu: 0.3 + (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=838500. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + MP4(R+Q)= 0.15865630D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.1975295D-02 conv= 1.00D-05. + RLE energy= -0.0523524031 + E3= -0.14513252D-01 EROMP3= -0.28891463049D+03 + E4(SDQ)= -0.36862335D-02 ROMP4(SDQ)= -0.28891831672D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.52316677E-01 E(Corr)= -288.89875347 + NORM(A)= 0.10157160D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.2987178D-01 conv= 1.00D-05. + RLE energy= -0.0535029341 + DE(Corr)= -0.66450136E-01 E(CORR)= -288.91288693 Delta=-1.41D-02 + NORM(A)= 0.10164998D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.2236497D-01 conv= 1.00D-05. + RLE energy= -0.0396934088 + DE(Corr)= -0.66783804E-01 E(CORR)= -288.91322060 Delta=-3.34D-04 + NORM(A)= 0.10087105D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 2.0814770D-01 conv= 1.00D-05. + RLE energy= -0.0711961420 + DE(Corr)= -0.62441296E-01 E(CORR)= -288.90887809 Delta= 4.34D-03 + NORM(A)= 0.10323633D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 9.0185487D-03 conv= 1.00D-05. + RLE energy= -0.0816376556 + DE(Corr)= -0.72144960E-01 E(CORR)= -288.91858176 Delta=-9.70D-03 + NORM(A)= 0.10446456D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 6.0410667D-02 conv= 1.00D-05. + RLE energy= -0.0722913296 + DE(Corr)= -0.75067010E-01 E(CORR)= -288.92150381 Delta=-2.92D-03 + NORM(A)= 0.10334863D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.4145184D-03 conv= 1.00D-05. + RLE energy= -0.0724735067 + DE(Corr)= -0.72440793E-01 E(CORR)= -288.91887759 Delta= 2.63D-03 + NORM(A)= 0.10337124D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 2.7716401D-04 conv= 1.00D-05. + RLE energy= -0.0725351168 + DE(Corr)= -0.72499749E-01 E(CORR)= -288.91893655 Delta=-5.90D-05 + NORM(A)= 0.10337902D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.5017160D-04 conv= 1.00D-05. + RLE energy= -0.0725123258 + DE(Corr)= -0.72519665E-01 E(CORR)= -288.91895646 Delta=-1.99D-05 + NORM(A)= 0.10337618D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 4.1032373D-06 conv= 1.00D-05. + RLE energy= -0.0725121211 + DE(Corr)= -0.72512211E-01 E(CORR)= -288.91894901 Delta= 7.45D-06 + NORM(A)= 0.10337615D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.0550973D-06 conv= 1.00D-05. + RLE energy= -0.0725121676 + DE(Corr)= -0.72512152E-01 E(CORR)= -288.91894895 Delta= 5.84D-08 + NORM(A)= 0.10337616D+01 + CI/CC converged in 11 iterations to DelEn= 5.84D-08 Conv= 1.00D-07 ErrA1= 1.06D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 6 6 9 7 -0.106354D+00 + Largest amplitude= 1.06D-01 + Time for triples= 2.17 seconds. + T4(CCSD)= -0.12193844D-02 + T5(CCSD)= -0.10940055D-04 + CCSD(T)= -0.28892017927D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 12:45:50 2019, MaxMem= 33554432 cpu: 5.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A) + Virtual (?A) (T2G) (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) + (T2G) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -68.81442 -6.15932 -4.26576 -4.26576 -4.25754 + Alpha occ. eigenvalues -- -0.61689 -0.29559 -0.29559 + Alpha virt. eigenvalues -- -0.00574 0.37090 0.44769 0.44769 0.47591 + Alpha virt. eigenvalues -- 0.49660 0.49660 0.51619 0.51619 0.52302 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O + Eigenvalues -- -68.81442 -6.15932 -4.26576 -4.26576 -4.25754 + 1 1 Si 1S 1.00085 -0.26493 0.00000 0.00000 0.00000 + 2 2S -0.00318 1.03245 0.00000 0.00000 0.00000 + 3 3S 0.00054 0.02830 0.00000 0.00000 0.00000 + 4 4S -0.00028 -0.00988 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.99466 + 6 5PY 0.00000 0.00000 0.00000 0.99466 0.00000 + 7 5PZ 0.00000 0.00000 0.99388 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.01841 + 9 6PY 0.00000 0.00000 0.00000 0.01841 0.00000 + 10 6PZ 0.00000 0.00000 0.02126 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00236 + 12 7PY 0.00000 0.00000 0.00000 -0.00236 0.00000 + 13 7PZ 0.00000 0.00000 -0.00354 0.00000 0.00000 + 14 8D 0 0.00001 0.00011 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (A1G)--O O O V (T2G)--V + Eigenvalues -- -0.61689 -0.29559 -0.29559 -0.00574 0.37090 + 1 1 Si 1S 0.06780 0.00000 0.00000 0.00000 -0.08873 + 2 2S -0.27601 0.00000 0.00000 0.00000 -0.12441 + 3 3S 0.53263 0.00000 0.00000 0.00000 -1.85851 + 4 4S 0.53773 0.00000 0.00000 0.00000 1.89041 + 5 5PX 0.00000 0.00000 -0.21672 0.00000 0.00000 + 6 5PY 0.00000 -0.21672 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 -0.17655 0.00000 + 8 6PX 0.00000 0.00000 0.52767 0.00000 0.00000 + 9 6PY 0.00000 0.52767 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.34933 0.00000 + 11 7PX 0.00000 0.00000 0.60030 0.00000 0.00000 + 12 7PY 0.00000 0.60030 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.75472 0.00000 + 14 8D 0 -0.00313 0.00000 0.00000 0.00000 -0.01347 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + V V V (T2G)--V (T2G)--V + Eigenvalues -- 0.44769 0.44769 0.47591 0.49660 0.49660 + 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5PX -0.28440 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 -0.28440 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 -0.31341 0.00000 0.00000 + 8 6PX 1.25755 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 1.25755 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 1.31823 0.00000 0.00000 + 11 7PX -1.16221 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 -1.16221 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 -1.06840 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 1.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 1.00000 + 16 17 18 + (T2G)--V (T2G)--V (T2G)--V + Eigenvalues -- 0.51619 0.51619 0.52302 + 1 1 Si 1S 0.00000 0.00000 -0.00096 + 2 2S 0.00000 0.00000 -0.00266 + 3 3S 0.00000 0.00000 -0.02337 + 4 4S 0.00000 0.00000 0.02714 + 5 5PX 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.99990 + 15 8D+1 1.00000 0.00000 0.00000 + 16 8D-1 0.00000 1.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + Alpha Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07649 + 2 2S -0.29543 1.14215 + 3 3S 0.02915 -0.11779 0.28449 + 4 4S 0.03880 -0.15862 0.28613 0.28926 + 5 5PX 0.00000 0.00000 0.00000 0.00000 1.03631 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.09604 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13244 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 -0.00024 0.00098 -0.00166 -0.00168 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 1.03631 + 7 5PZ 0.00000 0.98779 + 8 6PX 0.00000 0.00000 0.27878 + 9 6PY -0.09604 0.00000 0.00000 0.27878 + 10 6PZ 0.00000 0.02113 0.00000 0.00000 0.00045 + 11 7PX 0.00000 0.00000 0.31672 0.00000 0.00000 + 12 7PY -0.13244 0.00000 0.00000 0.31672 0.00000 + 13 7PZ 0.00000 -0.00351 0.00000 0.00000 -0.00008 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.36036 + 12 7PY 0.00000 0.36036 + 13 7PZ 0.00000 0.00000 0.00001 + 14 8D 0 0.00000 0.00000 0.00000 0.00001 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + Beta Density Matrix: + 1 2 3 4 5 + 1 1 Si 1S 1.07649 + 2 2S -0.29543 1.14215 + 3 3S 0.02915 -0.11779 0.28449 + 4 4S 0.03880 -0.15862 0.28613 0.28926 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.98934 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.01831 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00235 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 -0.00024 0.00098 -0.00166 -0.00168 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.98934 + 7 5PZ 0.00000 0.98779 + 8 6PX 0.00000 0.00000 0.00034 + 9 6PY 0.01831 0.00000 0.00000 0.00034 + 10 6PZ 0.00000 0.02113 0.00000 0.00000 0.00045 + 11 7PX 0.00000 0.00000 -0.00004 0.00000 0.00000 + 12 7PY -0.00235 0.00000 0.00000 -0.00004 0.00000 + 13 7PZ 0.00000 -0.00351 0.00000 0.00000 -0.00008 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.00001 + 12 7PY 0.00000 0.00001 + 13 7PZ 0.00000 0.00000 0.00001 + 14 8D 0 0.00000 0.00000 0.00000 0.00001 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Si 1S 2.15297 + 2 2S -0.15402 2.28430 + 3 3S -0.00169 -0.04363 0.56899 + 4 4S 0.00278 -0.08419 0.48835 0.57851 + 5 5PX 0.00000 0.00000 0.00000 0.00000 2.02565 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.02281 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.01086 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 2.02565 + 7 5PZ 0.00000 1.97558 + 8 6PX 0.00000 0.00000 0.27911 + 9 6PY -0.02281 0.00000 0.00000 0.27911 + 10 6PZ 0.00000 0.01241 0.00000 0.00000 0.00090 + 11 7PX 0.00000 0.00000 0.20111 0.00000 0.00000 + 12 7PY -0.01086 0.00000 0.00000 0.20111 0.00000 + 13 7PZ 0.00000 -0.00057 0.00000 0.00000 -0.00010 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.36037 + 12 7PY 0.00000 0.36037 + 13 7PZ 0.00000 0.00000 0.00003 + 14 8D 0 0.00000 0.00000 0.00000 0.00002 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Si 1S 2.00004 1.00002 1.00002 0.00000 + 2 2S 2.00247 1.00123 1.00123 0.00000 + 3 3S 1.01202 0.50601 0.50601 0.00000 + 4 4S 0.98545 0.49273 0.49273 0.00000 + 5 5PX 1.99197 0.99744 0.99453 0.00292 + 6 5PY 1.99197 0.99744 0.99453 0.00292 + 7 5PZ 1.98742 0.99371 0.99371 0.00000 + 8 6PX 0.45741 0.45173 0.00569 0.44604 + 9 6PY 0.45741 0.45173 0.00569 0.44604 + 10 6PZ 0.01321 0.00661 0.00661 0.00000 + 11 7PX 0.55062 0.55083 -0.00021 0.55104 + 12 7PY 0.55062 0.55083 -0.00021 0.55104 + 13 7PZ -0.00064 -0.00032 -0.00032 0.00000 + 14 8D 0 0.00002 0.00001 0.00001 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Si 14.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Si 2.000000 + Mulliken charges and spin densities: + 1 2 + 1 Si 0.000000 2.000000 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.000000 2.000000 + Electronic spatial extent (au): = 31.8062 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -15.8465 YY= -15.8465 ZZ= -11.0874 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.5864 YY= -1.5864 ZZ= 3.1727 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -34.0889 YYYY= -34.0889 ZZZZ= -16.9047 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -11.3630 XXZZ= -8.4989 YYZZ= -8.4989 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-6.894227627291D+02 KE= 2.888459701522D+02 + Symmetry AG KE= 2.137801735718D+02 + Symmetry B1G KE= 0.000000000000D+00 + Symmetry B2G KE= 1.062646001917D-37 + Symmetry B3G KE= 1.062646001919D-37 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 2.437117662991D+01 + Symmetry B2U KE= 2.534730997526D+01 + Symmetry B3U KE= 2.534730997526D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -68.814422 92.243217 + 2 (A1G)--O -6.159317 13.264174 + 3 (T1U)--O -4.265756 12.185588 + 4 (T1U)--O -4.265756 12.203188 + 5 (T1U)--O -4.257544 12.203188 + 6 (A1G)--O -0.616885 1.382696 + 7 O -0.295590 0.940934 + 8 O -0.295590 0.940934 + 9 V -0.005742 0.675704 + 10 (T2G)--V 0.370897 1.517525 + 11 V 0.447692 1.720443 + 12 V 0.447692 1.720443 + 13 V 0.475909 2.003272 + 14 (T2G)--V 0.496597 0.962500 + 15 (T2G)--V 0.496597 0.962500 + 16 (T2G)--V 0.516187 0.962500 + 17 (T2G)--V 0.516187 0.962500 + 18 (T2G)--V 0.523016 0.962493 + Total kinetic energy from orbitals= 2.907278371655D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.813609 0.813609 -1.627219 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.6272 172.622 61.596 57.580 0.0000 0.0000 1.0000 + 1 Si(29) Bbb 0.8136 -86.311 -30.798 -28.790 0.0000 1.0000 0.0000 + Bcc 0.8136 -86.311 -30.798 -28.790 1.0000 0.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 12:45:51 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\Si1(3)\LOOS\27-Mar-2019 + \0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\ + \0,3\Si\\Version=ES64L-G09RevD.01\HF=-288.8464368\MP2=-288.9001172\MP3 + =-288.9146305\PUHF=-288.8464368\PMP2-0=-288.9001172\MP4SDQ=-288.918316 + 7\CCSD=-288.9189489\CCSD(T)=-288.9201793\RMSD=4.026e-09\PG=OH [O(Si1)] + \\@ + + + THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. + + -- GOETHE + Job cpu time: 0 days 0 hours 0 minutes 7.6 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 12:45:51 2019. diff --git a/G09/Atoms/vdz/small_core/ccsdt_sc_vdz.template b/G09/Atoms/vdz/small_core/ccsdt_sc_vdz.template new file mode 100644 index 0000000..2908e8d --- /dev/null +++ b/G09/Atoms/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/Atoms/vdz/small_core/create_ezfio.sh b/G09/Atoms/vdz/small_core/create_ezfio.sh new file mode 100755 index 0000000..4c045b2 --- /dev/null +++ b/G09/Atoms/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/Atoms/vdz/small_core/create_input.sh b/G09/Atoms/vdz/small_core/create_input.sh new file mode 100755 index 0000000..f3508ce --- /dev/null +++ b/G09/Atoms/vdz/small_core/create_input.sh @@ -0,0 +1,19 @@ +#! /bin/bash + +if [ $# != 1 ] +then + echo "Please provide template file" +fi + +if [ $# = 1 ] +then + + for XYZ in $( ls *.g09_zmat ); do + MOL=${XYZ%.*} + cat $1 ${MOL}.g09_zmat > ${MOL}.inp + echo >> ${MOL}.inp + echo >> ${MOL}.inp + done + +fi + diff --git a/G09/Atoms/vdz/small_core/list_atoms b/G09/Atoms/vdz/small_core/list_atoms new file mode 100644 index 0000000..2c01c8f --- /dev/null +++ b/G09/Atoms/vdz/small_core/list_atoms @@ -0,0 +1,15 @@ +list_atom=" +Be +Cl +C +F +H +Li +Mg +Na +N +O +P +Si +S +" diff --git a/G09/Atoms/vdz/small_core/run_g09.sh b/G09/Atoms/vdz/small_core/run_g09.sh new file mode 100755 index 0000000..f9f3a6d --- /dev/null +++ b/G09/Atoms/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/Atoms/vdz/small_core/slurm-41745.out b/G09/Atoms/vdz/small_core/slurm-41745.out new file mode 100644 index 0000000..c126344 --- /dev/null +++ b/G09/Atoms/vdz/small_core/slurm-41745.out @@ -0,0 +1,8 @@ +Error: segmentation violation + rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff + rdx 00000000000008fb, rsp 00007fffe5ff9138, rbp 00007fffe5ff9160 + rsi 000000000000000b, rdi 00000000000008fb, r8 00007fdf3256b740 + r9 0000000000000000, r10 00007fffe5ff8ba0, r11 0000000000000202 + r12 00007fffe5ff9660, r13 000000000238f520, r14 00000000013c5630 + r15 00007fdf2186ace0 + --- traceback not available diff --git a/G09/Atoms/vtz/small_core/Be.g09_zmat b/G09/Atoms/vtz/small_core/Be.g09_zmat new file mode 100644 index 0000000..2f075c2 --- /dev/null +++ b/G09/Atoms/vtz/small_core/Be.g09_zmat @@ -0,0 +1,2 @@ +0,1 +Be diff --git a/G09/Atoms/vtz/small_core/Be.inp b/G09/Atoms/vtz/small_core/Be.inp new file mode 100644 index 0000000..1ca7857 --- /dev/null +++ b/G09/Atoms/vtz/small_core/Be.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint + +G2 + +0,1 +Be + + diff --git a/G09/Atoms/vtz/small_core/Be.out b/G09/Atoms/vtz/small_core/Be.out new file mode 100644 index 0000000..df90e6b --- /dev/null +++ b/G09/Atoms/vtz/small_core/Be.out @@ -0,0 +1,1233 @@ + 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/41746/Gau-2379.inp" -scrdir="/mnt/beegfs/tmpdir/41746/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2380. + + 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-pVTZ pop=full gfprint + ------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=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 12:45:51 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 Wed Mar 27 12:45:51 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 4 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Be + Framework group OH[O(Be)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 4 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 12:45:52 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 28 were deleted. + AO basis set (Overlap normalization): + Atom Be1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.6863000000D+04 0.2378487177D-03 + 0.1030000000D+04 0.1840300287D-02 + 0.2347000000D+03 0.9525866910D-02 + 0.6656000000D+02 0.3825311494D-01 + 0.2169000000D+02 0.1208886148D+00 + 0.7734000000D+01 0.2842867166D+00 + 0.2916000000D+01 0.4302852592D+00 + 0.1130000000D+01 0.2672517088D+00 + Atom Be1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.2347000000D+03 -0.2265484465D-04 + 0.6656000000D+02 -0.1659512842D-03 + 0.2169000000D+02 -0.2303610689D-02 + 0.7734000000D+01 -0.1232783480D-01 + 0.2916000000D+01 -0.6755400228D-01 + 0.1130000000D+01 -0.1611681351D+00 + 0.1101000000D+00 0.1063004003D+01 + Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.2577000000D+00 0.1000000000D+01 + Atom Be1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.4409000000D-01 0.1000000000D+01 + Atom Be1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.7436000000D+01 0.3654877802D-01 + 0.1577000000D+01 0.2139751205D+00 + 0.4352000000D+00 0.8448841030D+00 + Atom Be1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.1438000000D+00 0.1000000000D+01 + Atom Be1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.4994000000D-01 0.1000000000D+01 + Atom Be1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.3480000000D+00 0.1000000000D+01 + Atom Be1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 + 0.1803000000D+00 0.1000000000D+01 + Atom Be1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000 + 0.3250000000D+00 0.1000000000D+01 + There are 10 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 2 symmetry adapted cartesian basis functions of B2G symmetry. + There are 2 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 6 symmetry adapted cartesian basis functions of B1U symmetry. + There are 6 symmetry adapted cartesian basis functions of B2U symmetry. + There are 6 symmetry adapted cartesian basis functions of B3U symmetry. + There are 8 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 2 symmetry adapted basis functions of B2G symmetry. + There are 2 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 5 symmetry adapted basis functions of B1U symmetry. + There are 5 symmetry adapted basis functions of B2U symmetry. + There are 5 symmetry adapted basis functions of B3U symmetry. + 30 basis functions, 54 primitive gaussians, 35 cartesian basis functions + 2 alpha electrons 2 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 12:45:52 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 30 RedAO= T EigKep= 1.22D-01 NBF= 8 2 2 2 1 5 5 5 + NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 1 5 5 5 + Leave Link 302 at Wed Mar 27 12:45:52 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 12:45:52 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 4.41D-02 ExpMax= 6.86D+03 ExpMxC= 6.66D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -14.5149186302404 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) + (T2G) (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (A2U) + (?A) (?A) (?A) (?A) (?A) (?A) (T2G) (T2G) (T2G) + (EG) (EG) (A1G) + The electronic state of the initial guess is 1-A1G. + Leave Link 401 at Wed Mar 27 12:45:52 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=2088762. + IVT= 23185 IEndB= 23185 NGot= 33554432 MDV= 33498006 + LenX= 33498006 LenY= 33496340 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -14.5679357859955 + DIIS: error= 3.53D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -14.5679357859955 IErMin= 1 ErrMin= 3.53D-02 + ErrMax= 3.53D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-02 BMatP= 1.23D-02 + IDIUse=3 WtCom= 6.47D-01 WtEn= 3.53D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.375 Goal= None Shift= 0.000 + GapD= 0.375 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=3.33D-03 MaxDP=4.34D-02 OVMax= 1.63D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -14.5702828285904 Delta-E= -0.002347042595 Rises=F Damp=T + DIIS: error= 1.90D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -14.5702828285904 IErMin= 2 ErrMin= 1.90D-02 + ErrMax= 1.90D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-03 BMatP= 1.23D-02 + IDIUse=3 WtCom= 8.10D-01 WtEn= 1.90D-01 + Coeff-Com: -0.115D+01 0.215D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.930D+00 0.193D+01 + Gap= 0.359 Goal= None Shift= 0.000 + RMSDP=2.05D-03 MaxDP=3.27D-02 DE=-2.35D-03 OVMax= 3.88D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -14.5728708870449 Delta-E= -0.002588058454 Rises=F Damp=F + DIIS: error= 4.32D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -14.5728708870449 IErMin= 3 ErrMin= 4.32D-04 + ErrMax= 4.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-06 BMatP= 3.52D-03 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.32D-03 + Coeff-Com: 0.353D+00-0.681D+00 0.133D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.352D+00-0.678D+00 0.133D+01 + Gap= 0.359 Goal= None Shift= 0.000 + RMSDP=1.51D-04 MaxDP=3.48D-03 DE=-2.59D-03 OVMax= 1.47D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -14.5728734509505 Delta-E= -0.000002563906 Rises=F Damp=F + DIIS: error= 2.74D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -14.5728734509505 IErMin= 4 ErrMin= 2.74D-05 + ErrMax= 2.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-09 BMatP= 1.32D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.739D-01 0.143D+00-0.318D+00 0.125D+01 + Coeff: -0.739D-01 0.143D+00-0.318D+00 0.125D+01 + Gap= 0.359 Goal= None Shift= 0.000 + RMSDP=1.09D-05 MaxDP=2.04D-04 DE=-2.56D-06 OVMax= 1.49D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -14.5728734682358 Delta-E= -0.000000017285 Rises=F Damp=F + DIIS: error= 8.32D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -14.5728734682358 IErMin= 5 ErrMin= 8.32D-07 + ErrMax= 8.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-12 BMatP= 3.33D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.583D-02-0.113D-01 0.262D-01-0.135D+00 0.111D+01 + Coeff: 0.583D-02-0.113D-01 0.262D-01-0.135D+00 0.111D+01 + Gap= 0.359 Goal= None Shift= 0.000 + RMSDP=3.33D-07 MaxDP=5.14D-06 DE=-1.73D-08 OVMax= 5.16D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -14.5728734682568 Delta-E= -0.000000000021 Rises=F Damp=F + DIIS: error= 2.68D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -14.5728734682568 IErMin= 6 ErrMin= 2.68D-08 + ErrMax= 2.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-15 BMatP= 5.72D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.266D-05-0.404D-05 0.102D-04-0.613D-04 0.758D-02 0.992D+00 + Coeff: 0.266D-05-0.404D-05 0.102D-04-0.613D-04 0.758D-02 0.992D+00 + Gap= 0.359 Goal= None Shift= 0.000 + RMSDP=4.05D-09 MaxDP=7.09D-08 DE=-2.10D-11 OVMax= 4.93D-08 + + SCF Done: E(ROHF) = -14.5728734683 A.U. after 6 cycles + NFock= 6 Conv=0.41D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.457287657656D+01 PE=-3.363498269855D+01 EE= 4.489232653736D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Wed Mar 27 12:45:53 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= 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 + Range of M.O.s used for correlation: 1 30 + NBasis= 30 NAE= 2 NBE= 2 NFC= 0 NFV= 0 + NROrb= 30 NOA= 2 NOB= 2 NVA= 28 NVB= 28 + Singles contribution to E2= -0.2748056106D-19 + Leave Link 801 at Wed Mar 27 12:45:53 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= 2 MOrb= 2 LenV= 33316963 + LASXX= 3317 LTotXX= 3317 LenRXX= 3317 + LTotAB= 3901 MaxLAS= 37800 LenRXY= 37800 + NonZer= 42840 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 762013 + 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= 33316963 + LASXX= 3317 LTotXX= 3317 LenRXX= 3317 + LTotAB= 3324 MaxLAS= 37800 LenRXY= 37800 + NonZer= 42840 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 762013 + 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 = 0.2819255541D-04 E2= -0.1748186111D-03 + alpha-beta T2 = 0.2911296347D-01 E2= -0.3321189302D-01 + beta-beta T2 = 0.2819255541D-04 E2= -0.1748186111D-03 + ANorm= 0.1014479841D+01 + E2 = -0.3356153024D-01 EUMP2 = -0.14606434998498D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.14572873468D+02 E(PMP2)= -0.14606434998D+02 + Leave Link 804 at Wed Mar 27 12:45:54 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=2054083. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + MP4(R+Q)= 0.98365198D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.0728427D-03 conv= 1.00D-05. + RLE energy= -0.0327187418 + E3= -0.89720223D-02 EROMP3= -0.14615407021D+02 + E4(SDQ)= -0.41087284D-02 ROMP4(SDQ)= -0.14619515749D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.32697033E-01 E(Corr)= -14.605570501 + NORM(A)= 0.10135636D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 7.8051046D-02 conv= 1.00D-05. + RLE energy= -0.0332513155 + DE(Corr)= -0.41388612E-01 E(CORR)= -14.614262081 Delta=-8.69D-03 + NORM(A)= 0.10142050D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 7.5843640D-02 conv= 1.00D-05. + RLE energy= -0.6015293901 + DE(Corr)= -0.41650687E-01 E(CORR)= -14.614524155 Delta=-2.62D-04 + NORM(A)= 0.57448079D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 6.3384192D+00 conv= 1.00D-05. + RLE energy= -0.0270056575 + DE(Corr)= 0.86933014E-01 E(CORR)= -14.485940455 Delta= 1.29D-01 + NORM(A)= 0.10078605D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 1.0169269D-01 conv= 1.00D-05. + RLE energy= -0.0421047672 + DE(Corr)= -0.38184712E-01 E(CORR)= -14.611058181 Delta=-1.25D-01 + NORM(A)= 0.10287404D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 3.8343525D-02 conv= 1.00D-05. + RLE energy= -0.0455847751 + DE(Corr)= -0.46381129E-01 E(CORR)= -14.619254598 Delta=-8.20D-03 + NORM(A)= 0.10362652D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 2.3240751D-02 conv= 1.00D-05. + RLE energy= -0.0568800773 + DE(Corr)= -0.48163137E-01 E(CORR)= -14.621036605 Delta=-1.78D-03 + NORM(A)= 0.10681133D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 2.8997958D-02 conv= 1.00D-05. + RLE energy= -0.0511311981 + DE(Corr)= -0.53657202E-01 E(CORR)= -14.626530670 Delta=-5.49D-03 + NORM(A)= 0.10505754D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 2.0294013D-03 conv= 1.00D-05. + RLE energy= -0.0506928934 + DE(Corr)= -0.50900162E-01 E(CORR)= -14.623773630 Delta= 2.76D-03 + NORM(A)= 0.10493715D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 4.2080186D-05 conv= 1.00D-05. + RLE energy= -0.0506865723 + DE(Corr)= -0.50689482E-01 E(CORR)= -14.623562951 Delta= 2.11D-04 + NORM(A)= 0.10493519D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 5.6677799D-06 conv= 1.00D-05. + RLE energy= -0.0506853170 + DE(Corr)= -0.50685998E-01 E(CORR)= -14.623559467 Delta= 3.48D-06 + NORM(A)= 0.10493484D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 7.7518361D-07 conv= 1.00D-05. + RLE energy= -0.0506854454 + DE(Corr)= -0.50685386E-01 E(CORR)= -14.623558854 Delta= 6.13D-07 + NORM(A)= 0.10493487D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 1.0606915D-07 conv= 1.00D-05. + RLE energy= -0.0506854559 + DE(Corr)= -0.50685450E-01 E(CORR)= -14.623558918 Delta=-6.44D-08 + NORM(A)= 0.10493488D+01 + CI/CC converged in 13 iterations to DelEn=-6.44D-08 Conv= 1.00D-07 ErrA1= 1.06D-07 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 2 2 3 3 -0.127627D+00 + ABAB 2 2 4 4 -0.127627D+00 + ABAB 2 2 5 5 -0.127627D+00 + Largest amplitude= 1.28D-01 + Time for triples= 3.02 seconds. + T4(CCSD)= -0.23458301D-03 + T5(CCSD)= 0.33631648D-05 + CCSD(T)= -0.14623790138D+02 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 12:46:05 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 (A1G) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (?A) (?A) + (A2U) (?A) (?A) (?A) (?A) (T2G) (T2G) (EG) (T2G) + (EG) (A1G) + The electronic state is 1-A1G. + Alpha occ. eigenvalues -- -4.73257 -0.30925 + Alpha virt. eigenvalues -- 0.04995 0.04995 0.04995 0.18569 0.25295 + Alpha virt. eigenvalues -- 0.25295 0.25295 0.47252 0.47252 0.47252 + Alpha virt. eigenvalues -- 0.47252 0.47252 1.00107 1.00107 1.00107 + Alpha virt. eigenvalues -- 1.30176 1.30176 1.30176 1.30176 1.30176 + Alpha virt. eigenvalues -- 1.30176 1.30176 1.38191 1.38191 1.38191 + Alpha virt. eigenvalues -- 1.38191 1.38191 1.46548 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V + Eigenvalues -- -4.73257 -0.30925 0.04995 0.04995 0.04995 + 1 1 Be 1S 0.99223 -0.18095 0.00000 0.00000 0.00000 + 2 2S -0.00684 0.54322 0.00000 0.00000 0.00000 + 3 3S 0.01819 0.22802 0.00000 0.00000 0.00000 + 4 4S 0.00190 0.31787 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.17229 + 6 5PY 0.00000 0.00000 0.00000 0.17229 0.00000 + 7 5PZ 0.00000 0.00000 0.17229 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.12998 + 9 6PY 0.00000 0.00000 0.00000 0.12998 0.00000 + 10 6PZ 0.00000 0.00000 0.12998 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.83392 + 12 7PY 0.00000 0.00000 0.00000 0.83392 0.00000 + 13 7PZ 0.00000 0.00000 0.83392 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (A1G)--V (T1U)--V (T1U)--V (T1U)--V (T2G)--V + Eigenvalues -- 0.18569 0.25295 0.25295 0.25295 0.47252 + 1 1 Be 1S 0.01611 0.00000 0.00000 0.00000 0.00000 + 2 2S -1.31022 0.00000 0.00000 0.00000 0.00000 + 3 3S -0.40822 0.00000 0.00000 0.00000 0.00000 + 4 4S 1.78877 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.19729 0.00000 + 6 5PY 0.00000 0.19729 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.19729 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 1.19982 0.00000 + 9 6PY 0.00000 1.19982 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 1.19982 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 -1.12876 0.00000 + 12 7PY 0.00000 -1.12876 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 -1.12876 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 -0.34390 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 1.26704 + 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (T2G)--V (T2G)--V (EG)--V (EG)--V (T1U)--V + Eigenvalues -- 0.47252 0.47252 0.47252 0.47252 1.00107 + 1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 -1.36855 + 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 1.50289 + 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 -0.63104 + 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 0.16021 -0.30430 0.00000 + 15 8D+1 -0.34390 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 -0.34390 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 -0.30430 -0.16021 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 -0.59026 1.12115 0.00000 + 20 9D+1 1.26704 0.00000 0.00000 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0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00000 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 10F 0 0.00000 0.00000 0.00000 0.00000 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 10F-1 0.00000 + 27 10F+2 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Be 1S 1.98757 0.99379 0.99379 0.00000 + 2 2S 1.07333 0.53666 0.53666 0.00000 + 3 3S 0.36658 0.18329 0.18329 0.00000 + 4 4S 0.57252 0.28626 0.28626 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00000 0.00000 0.00000 0.00000 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Be 4.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Be 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Be 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Be 0.000000 0.000000 + Electronic spatial extent (au): = 17.3107 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -7.7612 YY= -7.7612 ZZ= -7.7612 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -20.3056 YYYY= -20.3056 ZZZZ= -20.3056 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -6.7685 XXZZ= -6.7685 YYZZ= -6.7685 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-3.363498260405D+01 KE= 1.457287657656D+01 + Symmetry AG KE= 1.457287657656D+01 + Symmetry B1G KE= 3.790514439521D-62 + Symmetry B2G KE= 4.253206585428D-62 + Symmetry B3G KE= 3.254004936422D-62 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 0.000000000000D+00 + Symmetry B2U KE= 0.000000000000D+00 + Symmetry B3U KE= 0.000000000000D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -4.732566 6.785265 + 2 (A1G)--O -0.309254 0.501173 + 3 (T1U)--V 0.049954 0.196525 + 4 (T1U)--V 0.049954 0.196525 + 5 (T1U)--V 0.049954 0.196525 + 6 (A1G)--V 0.185687 0.408587 + 7 (T1U)--V 0.252952 0.512755 + 8 (T1U)--V 0.252952 0.512755 + 9 (T1U)--V 0.252952 0.512755 + 10 (T2G)--V 0.472522 0.555507 + 11 (T2G)--V 0.472522 0.555507 + 12 (T2G)--V 0.472522 0.555507 + 13 (EG)--V 0.472522 0.555507 + 14 (EG)--V 0.472522 0.555507 + 15 (T1U)--V 1.001073 1.949831 + 16 (T1U)--V 1.001073 1.949831 + 17 (T1U)--V 1.001073 1.949831 + 18 V 1.301762 1.462500 + 19 V 1.301762 1.462500 + 20 (A2U)--V 1.301762 1.462500 + 21 V 1.301762 1.462500 + 22 V 1.301762 1.462500 + 23 V 1.301762 1.462500 + 24 V 1.301762 1.462500 + 25 (T2G)--V 1.381914 1.707355 + 26 (T2G)--V 1.381914 1.707355 + 27 (EG)--V 1.381914 1.707355 + 28 (T2G)--V 1.381914 1.707355 + 29 (EG)--V 1.381914 1.707355 + 30 (A1G)--V 1.465482 4.634541 + Total kinetic energy from orbitals= 1.457287657656D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Be(9) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Be(9) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 12:46:05 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-pVTZ\Be1\LOOS\27-Mar-2019\0\ + \#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\0, + 1\Be\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-14.5728735\MP2=-14.6064 + 35\MP3=-14.615407\PUHF=-14.5728735\PMP2-0=-14.606435\MP4SDQ=-14.619515 + 7\CCSD=-14.6235589\CCSD(T)=-14.6237901\RMSD=4.052e-09\PG=OH [O(Be1)]\\ + @ + + + ART, GLORY, FREEDOM FAIL, BUT NATURE STILL IS FAIR. + + -- BYRON + Job cpu time: 0 days 0 hours 0 minutes 7.7 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 12:46:05 2019. diff --git a/G09/Atoms/vtz/small_core/C.g09_zmat b/G09/Atoms/vtz/small_core/C.g09_zmat new file mode 100644 index 0000000..0094d54 --- /dev/null +++ b/G09/Atoms/vtz/small_core/C.g09_zmat @@ -0,0 +1,2 @@ +0,3 +C diff --git a/G09/Atoms/vtz/small_core/C.inp b/G09/Atoms/vtz/small_core/C.inp new file mode 100644 index 0000000..b3ba2a3 --- /dev/null +++ b/G09/Atoms/vtz/small_core/C.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint + +G2 + +0,3 +C + + diff --git a/G09/Atoms/vtz/small_core/C.out b/G09/Atoms/vtz/small_core/C.out new file mode 100644 index 0000000..f1db90b --- /dev/null +++ b/G09/Atoms/vtz/small_core/C.out @@ -0,0 +1,1320 @@ + 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/41746/Gau-2381.inp" -scrdir="/mnt/beegfs/tmpdir/41746/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2382. + + 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-pVTZ pop=full gfprint + ------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=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 12:46:05 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + C + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 12 + AtmWgt= 12.0000000 + NucSpn= 0 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 0.0000000 + AtZNuc= 6.0000000 + Leave Link 101 at Wed Mar 27 12:46:05 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry C(3) + Framework group OH[O(C)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 12:46:06 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 26 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.9059000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.1285000000D+00 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.3827000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.1209000000D+00 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.1097000000D+01 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 + 0.3180000000D+00 0.1000000000D+01 + Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000 + 0.7610000000D+00 0.1000000000D+01 + There are 10 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 2 symmetry adapted cartesian basis functions of B2G symmetry. + There are 2 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 6 symmetry adapted cartesian basis functions of B1U symmetry. + There are 6 symmetry adapted cartesian basis functions of B2U symmetry. + There are 6 symmetry adapted cartesian basis functions of B3U symmetry. + There are 8 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 2 symmetry adapted basis functions of B2G symmetry. + There are 2 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 5 symmetry adapted basis functions of B1U symmetry. + There are 5 symmetry adapted basis functions of B2U symmetry. + There are 5 symmetry adapted basis functions of B3U symmetry. + 30 basis functions, 52 primitive gaussians, 35 cartesian basis functions + 4 alpha electrons 2 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 12:46:06 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= 30 RedAO= T EigKep= 1.48D-01 NBF= 8 2 2 2 1 5 5 5 + NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 1 5 5 5 + Leave Link 302 at Wed Mar 27 12:46:06 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 12:46:06 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.21D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -37.5342146338201 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) + Virtual (T1U) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) + (T2G) (T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) + (A2U) (T2U) (T2U) (T2U) (EG) (EG) (T2G) (T2G) + (T2G) (A1G) + Leave Link 401 at Wed Mar 27 12:46:06 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2086352. + IVT= 23185 IEndB= 23185 NGot= 33554432 MDV= 33498006 + LenX= 33498006 LenY= 33496340 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -37.6768043277214 + DIIS: error= 6.18D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -37.6768043277214 IErMin= 1 ErrMin= 6.18D-02 + ErrMax= 6.18D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-02 BMatP= 3.81D-02 + IDIUse=3 WtCom= 3.82D-01 WtEn= 6.18D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.146 Goal= None Shift= 0.000 + GapD= 0.146 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=4.35D-03 MaxDP=6.72D-02 OVMax= 6.79D-02 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6811413315681 Delta-E= -0.004337003847 Rises=F Damp=T + DIIS: error= 3.05D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -37.6811413315681 IErMin= 2 ErrMin= 3.05D-02 + ErrMax= 3.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-03 BMatP= 3.81D-02 + IDIUse=3 WtCom= 6.95D-01 WtEn= 3.05D-01 + Coeff-Com: -0.834D+00 0.183D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.579D+00 0.158D+01 + Gap= 0.124 Goal= None Shift= 0.000 + RMSDP=1.11D-03 MaxDP=1.24D-02 DE=-4.34D-03 OVMax= 4.57D-02 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6853371777748 Delta-E= -0.004195846207 Rises=F Damp=F + DIIS: error= 8.14D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -37.6853371777748 IErMin= 3 ErrMin= 8.14D-03 + ErrMax= 8.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-04 BMatP= 9.38D-03 + IDIUse=3 WtCom= 9.19D-01 WtEn= 8.14D-02 + Coeff-Com: -0.417D+00 0.774D+00 0.643D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.383D+00 0.711D+00 0.672D+00 + Gap= 0.128 Goal= None Shift= 0.000 + RMSDP=1.09D-03 MaxDP=1.94D-02 DE=-4.20D-03 OVMax= 2.05D-02 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6865341350638 Delta-E= -0.001196957289 Rises=F Damp=F + DIIS: error= 2.65D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -37.6865341350638 IErMin= 4 ErrMin= 2.65D-03 + ErrMax= 2.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-04 BMatP= 9.66D-04 + IDIUse=3 WtCom= 9.73D-01 WtEn= 2.65D-02 + Coeff-Com: -0.275D+00 0.516D+00 0.263D+00 0.496D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.267D+00 0.503D+00 0.256D+00 0.509D+00 + Gap= 0.128 Goal= None Shift= 0.000 + RMSDP=1.64D-04 MaxDP=2.86D-03 DE=-1.20D-03 OVMax= 2.96D-03 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6866106939352 Delta-E= -0.000076558871 Rises=F Damp=F + DIIS: error= 2.07D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -37.6866106939352 IErMin= 5 ErrMin= 2.07D-03 + ErrMax= 2.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-05 BMatP= 1.11D-04 + IDIUse=3 WtCom= 9.79D-01 WtEn= 2.07D-02 + Coeff-Com: -0.122D+00 0.226D+00 0.152D+00-0.186D+01 0.260D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.119D+00 0.221D+00 0.149D+00-0.182D+01 0.257D+01 + Gap= 0.129 Goal= None Shift= 0.000 + RMSDP=2.69D-04 MaxDP=4.55D-03 DE=-7.66D-05 OVMax= 5.09D-03 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6866902992310 Delta-E= -0.000079605296 Rises=F Damp=F + DIIS: error= 8.73D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -37.6866902992310 IErMin= 6 ErrMin= 8.73D-04 + ErrMax= 8.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-05 BMatP= 6.13D-05 + IDIUse=3 WtCom= 9.91D-01 WtEn= 8.73D-03 + Coeff-Com: -0.690D-02 0.138D-01-0.171D-02-0.320D+00-0.155D+00 0.147D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.684D-02 0.137D-01-0.170D-02-0.318D+00-0.154D+00 0.147D+01 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=1.90D-04 MaxDP=3.25D-03 DE=-7.96D-05 OVMax= 3.57D-03 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6867079928274 Delta-E= -0.000017693596 Rises=F Damp=F + DIIS: error= 4.99D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -37.6867079928274 IErMin= 7 ErrMin= 4.99D-05 + ErrMax= 4.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-08 BMatP= 1.13D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.424D-03-0.979D-03 0.189D-02 0.476D-01 0.449D-01-0.348D+00 + Coeff-Com: 0.125D+01 + Coeff: 0.424D-03-0.979D-03 0.189D-02 0.476D-01 0.449D-01-0.348D+00 + Coeff: 0.125D+01 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=1.23D-05 MaxDP=2.10D-04 DE=-1.77D-05 OVMax= 2.32D-04 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6867080507413 Delta-E= -0.000000057914 Rises=F Damp=F + DIIS: error= 3.50D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -37.6867080507413 IErMin= 8 ErrMin= 3.50D-06 + ErrMax= 3.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-10 BMatP= 3.68D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.853D-04 0.164D-03 0.646D-04-0.388D-02 0.744D-04 0.179D-01 + Coeff-Com: -0.262D-01 0.101D+01 + Coeff: -0.853D-04 0.164D-03 0.646D-04-0.388D-02 0.744D-04 0.179D-01 + Coeff: -0.262D-01 0.101D+01 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=9.17D-07 MaxDP=1.57D-05 DE=-5.79D-08 OVMax= 1.74D-05 + + Cycle 9 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6867080509973 Delta-E= -0.000000000256 Rises=F Damp=F + DIIS: error= 6.40D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -37.6867080509973 IErMin= 9 ErrMin= 6.40D-07 + ErrMax= 6.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-12 BMatP= 1.69D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.675D-05 0.128D-04-0.224D-05 0.589D-04 0.109D-03-0.110D-02 + Coeff-Com: -0.689D-02-0.938D-01 0.110D+01 + Coeff: -0.675D-05 0.128D-04-0.224D-05 0.589D-04 0.109D-03-0.110D-02 + Coeff: -0.689D-02-0.938D-01 0.110D+01 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=1.34D-07 MaxDP=2.30D-06 DE=-2.56D-10 OVMax= 2.53D-06 + + Cycle 10 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6867080510065 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 5.06D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -37.6867080510065 IErMin=10 ErrMin= 5.06D-08 + ErrMax= 5.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-14 BMatP= 5.93D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.600D-07-0.133D-06 0.442D-06-0.508D-05 0.568D-05-0.335D-05 + Coeff-Com: 0.423D-03 0.525D-02-0.897D-01 0.108D+01 + Coeff: 0.600D-07-0.133D-06 0.442D-06-0.508D-05 0.568D-05-0.335D-05 + Coeff: 0.423D-03 0.525D-02-0.897D-01 0.108D+01 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=1.17D-08 MaxDP=2.01D-07 DE=-9.25D-12 OVMax= 2.21D-07 + + Cycle 11 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -37.6867080510066 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 5.21D-10 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -37.6867080510066 IErMin=11 ErrMin= 5.21D-10 + ErrMax= 5.21D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-18 BMatP= 3.76D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.417D-08-0.634D-08-0.315D-07 0.343D-06-0.617D-06 0.180D-05 + Coeff-Com: -0.231D-04-0.313D-03 0.599D-02-0.832D-01 0.108D+01 + Coeff: 0.417D-08-0.634D-08-0.315D-07 0.343D-06-0.617D-06 0.180D-05 + Coeff: -0.231D-04-0.313D-03 0.599D-02-0.832D-01 0.108D+01 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=1.13D-10 MaxDP=1.94D-09 DE=-8.53D-14 OVMax= 2.14D-09 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -37.6867080510 A.U. after 11 cycles + NFock= 11 Conv=0.11D-09 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 3.768683394428D+01 PE=-8.813488767961D+01 EE= 1.276134568432D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Wed Mar 27 12:46:07 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + Range of M.O.s used for correlation: 1 30 + NBasis= 30 NAE= 4 NBE= 2 NFC= 0 NFV= 0 + NROrb= 30 NOA= 4 NOB= 2 NVA= 26 NVB= 28 + Singles contribution to E2= -0.3259049665D-02 + Leave Link 801 at Wed Mar 27 12:46:07 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 33319501 + LASXX= 6161 LTotXX= 6161 LenRXX= 6161 + LTotAB= 7253 MaxLAS= 75600 LenRXY= 75600 + NonZer= 85680 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 802657 + 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= 33319501 + LASXX= 3317 LTotXX= 3317 LenRXX= 37800 + LTotAB= 2882 MaxLAS= 37800 LenRXY= 2882 + NonZer= 42840 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 761578 + 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 = 0.4339004763D-02 E2= -0.1395836366D-01 + alpha-beta T2 = 0.2180807268D-01 E2= -0.6306196153D-01 + beta-beta T2 = 0.1668594412D-04 E2= -0.2428090856D-03 + ANorm= 0.1013940650D+01 + E2 = -0.8052218394D-01 EUMP2 = -0.37767230234942D+02 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.37686708051D+02 E(PMP2)= -0.37767230235D+02 + Leave Link 804 at Wed Mar 27 12:46:08 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=2054083. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + MP4(R+Q)= 0.17106570D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.0676403D-02 conv= 1.00D-05. + RLE energy= -0.0788644622 + E3= -0.15439031D-01 EROMP3= -0.37782669266D+02 + E4(SDQ)= -0.32735447D-02 ROMP4(SDQ)= -0.37785942811D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.78827484E-01 E(Corr)= -37.765535535 + NORM(A)= 0.10131809D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.0150361D-01 conv= 1.00D-05. + RLE energy= -0.0803196556 + DE(Corr)= -0.93872583E-01 E(CORR)= -37.780580634 Delta=-1.50D-02 + NORM(A)= 0.10138382D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 9.4964660D-02 conv= 1.00D-05. + RLE energy= -0.1974325298 + DE(Corr)= -0.94266106E-01 E(CORR)= -37.780974157 Delta=-3.94D-04 + NORM(A)= 0.11580056D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 4.9551692D-01 conv= 1.00D-05. + RLE energy= -0.1130400082 + DE(Corr)= -0.12417854 E(CORR)= -37.810886591 Delta=-2.99D-02 + NORM(A)= 0.10376507D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 6.0528717D-02 conv= 1.00D-05. + RLE energy= -0.0925210004 + DE(Corr)= -0.10405026 E(CORR)= -37.790758310 Delta= 2.01D-02 + NORM(A)= 0.10211174D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 3.7970280D-02 conv= 1.00D-05. + RLE energy= -0.1006739007 + DE(Corr)= -0.98116886E-01 E(CORR)= -37.784824937 Delta= 5.93D-03 + NORM(A)= 0.10272286D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 7.1772670D-04 conv= 1.00D-05. + RLE energy= -0.1005258068 + DE(Corr)= -0.10058872 E(CORR)= -37.787296768 Delta=-2.47D-03 + NORM(A)= 0.10270812D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 7.9279522D-05 conv= 1.00D-05. + RLE energy= -0.1005428790 + DE(Corr)= -0.10053426 E(CORR)= -37.787242310 Delta= 5.45D-05 + NORM(A)= 0.10270992D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 2.1302877D-05 conv= 1.00D-05. + RLE energy= -0.1005384763 + DE(Corr)= -0.10054078 E(CORR)= -37.787248833 Delta=-6.52D-06 + NORM(A)= 0.10270950D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 6.6329534D-06 conv= 1.00D-05. + RLE energy= -0.1005396982 + DE(Corr)= -0.10053926 E(CORR)= -37.787247309 Delta= 1.52D-06 + NORM(A)= 0.10270962D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 7.9404201D-07 conv= 1.00D-05. + RLE energy= -0.1005396848 + DE(Corr)= -0.10053969 E(CORR)= -37.787247744 Delta=-4.35D-07 + NORM(A)= 0.10270962D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.4183719D-07 conv= 1.00D-05. + RLE energy= -0.1005396873 + DE(Corr)= -0.10053969 E(CORR)= -37.787247738 Delta= 6.15D-09 + NORM(A)= 0.10270962D+01 + CI/CC converged in 12 iterations to DelEn= 6.15D-09 Conv= 1.00D-07 ErrA1= 1.42D-07 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 2 2 5 3 -0.110157D+00 + Largest amplitude= 1.10D-01 + Time for triples= 9.30 seconds. + T4(CCSD)= -0.22423040D-02 + T5(CCSD)= -0.15223297D-04 + CCSD(T)= -0.37789505265D+02 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 12:46:31 2019, MaxMem= 33554432 cpu: 12.8 + (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. + + 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10F+2 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.96747 0.98373 0.98373 0.00000 + 2 2S 1.08474 0.54237 0.54237 0.00000 + 3 3S 0.23098 0.11549 0.11549 0.00000 + 4 4S 0.71679 0.35839 0.35839 0.00000 + 5 5PX 0.26280 0.26280 0.00000 0.26280 + 6 5PY 0.26280 0.26280 0.00000 0.26280 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.47610 0.47610 0.00000 0.47610 + 9 6PY 0.47610 0.47610 0.00000 0.47610 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.26110 0.26110 0.00000 0.26110 + 12 7PY 0.26110 0.26110 0.00000 0.26110 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00003 0.00001 0.00001 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00000 0.00000 0.00000 0.00000 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 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): = 13.7234 + 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= -6.8313 YY= -6.8313 ZZ= -4.7958 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.6785 YY= -0.6785 ZZ= 1.3570 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -8.6331 YYYY= -8.6331 ZZZZ= -4.6404 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.8777 XXZZ= -2.2122 YYZZ= -2.2122 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-8.813488767378D+01 KE= 3.768683394428D+01 + Symmetry AG KE= 3.518094271348D+01 + Symmetry B1G KE= 0.000000000000D+00 + Symmetry B2G KE= 2.300309935458D-37 + Symmetry B3G KE= 2.300309935459D-37 + Symmetry AU KE= 6.727363697507D-41 + Symmetry B1U KE= 4.697793811431D-33 + Symmetry B2U KE= 1.252945615403D+00 + Symmetry B3U KE= 1.252945615403D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -11.346482 16.057544 + 2 (A1G)--O -0.820173 1.532928 + 3 O -0.432622 1.252946 + 4 O -0.432622 1.252946 + 5 V 0.028138 0.776147 + 6 V 0.424859 0.932205 + 7 V 0.424859 0.932205 + 8 V 0.486928 1.300088 + 9 (T2G)--V 0.497341 1.357583 + 10 (T2G)--V 0.820513 1.092976 + 11 (T2G)--V 0.820513 1.093710 + 12 (T2G)--V 0.836200 1.093710 + 13 (T2G)--V 0.836200 1.096437 + 14 (T2G)--V 0.841844 1.096437 + 15 V 2.257626 5.046083 + 16 V 2.257626 5.046083 + 17 V 2.293585 5.155093 + 18 V 2.931695 3.424601 + 19 V 2.933915 3.424695 + 20 V 2.933915 3.424695 + 21 V 2.940620 3.424500 + 22 (A2U)--V 2.940620 3.424500 + 23 V 2.951899 3.424500 + 24 V 2.951899 3.424500 + 25 (EG)--V 3.232905 4.450860 + 26 (T2G)--V 3.232905 4.450001 + 27 (T2G)--V 3.238738 4.450001 + 28 (EG)--V 3.238738 4.447274 + 29 (T2G)--V 3.240791 4.447274 + 30 (A1G)--V 4.125821 13.223109 + Total kinetic energy from orbitals= 4.019272517509D+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 0.662782 0.662782 -1.325564 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.3256 -177.878 -63.471 -59.334 0.0000 0.0000 1.0000 + 1 C(13) Bbb 0.6628 88.939 31.736 29.667 1.0000 0.0000 0.0000 + Bcc 0.6628 88.939 31.736 29.667 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 12:46:31 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-pVTZ\C1(3)\LOOS\27-Mar-2019\ + 0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\ + 0,3\C\\Version=ES64L-G09RevD.01\HF=-37.6867081\MP2=-37.7672302\MP3=-37 + .7826693\PUHF=-37.6867081\PMP2-0=-37.7672302\MP4SDQ=-37.7859428\CCSD=- + 37.7872477\CCSD(T)=-37.7895053\RMSD=1.134e-10\PG=OH [O(C1)]\\@ + + + OUR LITTLE SYSTEMS HAVE THEIR DAY, + THEY HAVE THEIR DAY AND CEASE TO BE. + THEY ARE BUT BROKEN LIGHTS OF THEE, + AND THOU, OH LORD, ART MORE THAN THEY. + ------------------- + LET KNOWLEDGE GROW FROM MORE TO MORE, + BUT MORE OF REVERENCE IN US DWELL. + THAT MIND AND SOUL, ACCORDING WELL, + MAY MAKE ONE MUSIC AS BEFORE..... + ------------------- + LORD TENNYSON + Job cpu time: 0 days 0 hours 0 minutes 15.7 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 12:46:31 2019. diff --git a/G09/Atoms/vtz/small_core/Cl.g09_zmat b/G09/Atoms/vtz/small_core/Cl.g09_zmat new file mode 100644 index 0000000..7d2160b --- /dev/null +++ b/G09/Atoms/vtz/small_core/Cl.g09_zmat @@ -0,0 +1,2 @@ +0,2 +Cl diff --git a/G09/Atoms/vtz/small_core/Cl.inp b/G09/Atoms/vtz/small_core/Cl.inp new file mode 100644 index 0000000..7170fa8 --- /dev/null +++ b/G09/Atoms/vtz/small_core/Cl.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint + +G2 + +0,2 +Cl + + diff --git a/G09/Atoms/vtz/small_core/Cl.out b/G09/Atoms/vtz/small_core/Cl.out new file mode 100644 index 0000000..307ba73 --- /dev/null +++ b/G09/Atoms/vtz/small_core/Cl.out @@ -0,0 +1,1436 @@ + 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/41746/Gau-2385.inp" -scrdir="/mnt/beegfs/tmpdir/41746/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2386. + + 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-pVTZ pop=full gfprint + ------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=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 12:46:31 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Cl + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 35 + AtmWgt= 34.9688527 + NucSpn= 3 + AtZEff= 0.0000000 + NQMom= -8.1650000 + NMagM= 0.8218740 + AtZNuc= 17.0000000 + Leave Link 101 at Wed Mar 27 12:46:32 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Cl(2) + Framework group OH[O(Cl)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 12:46:32 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 13 primitive shells out of 60 were deleted. + AO basis set (Overlap normalization): + Atom Cl1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.4561000000D+06 0.4932294768D-04 + 0.6833000000D+05 0.3832079673D-03 + 0.1555000000D+05 0.2009478156D-02 + 0.4405000000D+04 0.8389501239D-02 + 0.1439000000D+04 0.2948439505D-01 + 0.5204000000D+03 0.8787599479D-01 + 0.2031000000D+03 0.2115897588D+00 + 0.8396000000D+02 0.3656115543D+00 + 0.3620000000D+02 0.3412463497D+00 + 0.1583000000D+02 0.1021625703D+00 + 0.6334000000D+01 0.2142499488D-02 + Atom Cl1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.4405000000D+04 -0.2217479249D-05 + 0.1439000000D+04 -0.1711897081D-03 + 0.5204000000D+03 -0.1279228461D-02 + 0.2031000000D+03 -0.9329562653D-02 + 0.8396000000D+02 -0.3989100624D-01 + 0.3620000000D+02 -0.1055360847D+00 + 0.1583000000D+02 0.9362024461D-02 + 0.6334000000D+01 0.5105111402D+00 + 0.2694000000D+01 0.5731507365D+00 + Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1439000000D+04 0.4039492452D-05 + 0.2031000000D+03 0.2124817652D-03 + 0.8396000000D+02 0.8594844525D-03 + 0.3620000000D+02 0.4632481592D-02 + 0.1583000000D+02 0.4473434898D-03 + 0.6334000000D+01 -0.7384382448D-01 + 0.2694000000D+01 -0.3622719942D+00 + 0.4313000000D+00 0.1166203372D+01 + Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.9768000000D+00 0.1000000000D+01 + Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.1625000000D+00 0.1000000000D+01 + Atom Cl1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.6633000000D+03 0.2472064025D-02 + 0.1568000000D+03 0.1975502338D-01 + 0.4998000000D+02 0.9099173548D-01 + 0.1842000000D+02 0.2631878341D+00 + 0.7240000000D+01 0.4490780732D+00 + 0.2922000000D+01 0.3601830723D+00 + Atom Cl1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.1568000000D+03 0.3034278089D-04 + 0.4998000000D+02 -0.1224758259D-02 + 0.1842000000D+02 -0.6014297716D-02 + 0.7240000000D+01 -0.2764013227D-01 + 0.2922000000D+01 0.4351056122D-03 + 0.3818000000D+00 0.1003072725D+01 + Atom Cl1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.1022000000D+01 0.1000000000D+01 + Atom Cl1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.1301000000D+00 0.1000000000D+01 + Atom Cl1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.1046000000D+01 0.1000000000D+01 + Atom Cl1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.3440000000D+00 0.1000000000D+01 + Atom Cl1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.000000000000 + 0.7060000000D+00 0.1000000000D+01 + There are 11 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 2 symmetry adapted cartesian basis functions of B2G symmetry. + There are 2 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 7 symmetry adapted cartesian basis functions of B1U symmetry. + There are 7 symmetry adapted cartesian basis functions of B2U symmetry. + There are 7 symmetry adapted cartesian basis functions of B3U symmetry. + There are 9 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 2 symmetry adapted basis functions of B2G symmetry. + There are 2 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 6 symmetry adapted basis functions of B1U symmetry. + There are 6 symmetry adapted basis functions of B2U symmetry. + There are 6 symmetry adapted basis functions of B3U symmetry. + 34 basis functions, 94 primitive gaussians, 39 cartesian basis functions + 9 alpha electrons 8 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 12:46:32 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= 34 RedAO= T EigKep= 7.50D-02 NBF= 9 2 2 2 1 6 6 6 + NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 1 6 6 6 + Leave Link 302 at Wed Mar 27 12:46:32 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 12:46:33 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.30D-01 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -458.971771620699 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) + (T1U) + Virtual (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (EG) (T2G) + (EG) (T2G) (T2G) (T2G) (EG) (EG) (A2U) (?A) (?A) + (?A) (?A) (?A) (?A) (T1U) (T1U) (T1U) (A1G) + Leave Link 401 at Wed Mar 27 12:46:33 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2178331. + IVT= 24221 IEndB= 24221 NGot= 33554432 MDV= 33477488 + LenX= 33477488 LenY= 33475526 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -459.459679453695 + DIIS: error= 9.50D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -459.459679453695 IErMin= 1 ErrMin= 9.50D-02 + ErrMax= 9.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-01 BMatP= 1.20D-01 + IDIUse=3 WtCom= 5.05D-02 WtEn= 9.50D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.672 Goal= None Shift= 0.000 + GapD= 0.672 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.77D-03 MaxDP=9.30D-02 OVMax= 5.93D-02 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.479381442988 Delta-E= -0.019701989293 Rises=F Damp=F + DIIS: error= 4.82D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -459.479381442988 IErMin= 2 ErrMin= 4.82D-03 + ErrMax= 4.82D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-04 BMatP= 1.20D-01 + IDIUse=3 WtCom= 9.52D-01 WtEn= 4.82D-02 + Coeff-Com: 0.219D-01 0.978D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.209D-01 0.979D+00 + Gap= 0.659 Goal= None Shift= 0.000 + RMSDP=7.63D-04 MaxDP=1.18D-02 DE=-1.97D-02 OVMax= 1.31D-02 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.479803880174 Delta-E= -0.000422437186 Rises=F Damp=F + DIIS: error= 1.50D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -459.479803880174 IErMin= 3 ErrMin= 1.50D-03 + ErrMax= 1.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-05 BMatP= 8.64D-04 + IDIUse=3 WtCom= 9.85D-01 WtEn= 1.50D-02 + Coeff-Com: -0.818D-02 0.143D+00 0.865D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.805D-02 0.141D+00 0.867D+00 + Gap= 0.663 Goal= None Shift= 0.000 + RMSDP=1.95D-04 MaxDP=3.46D-03 DE=-4.22D-04 OVMax= 3.58D-03 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.479836034971 Delta-E= -0.000032154797 Rises=F Damp=F + DIIS: error= 1.39D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -459.479836034971 IErMin= 4 ErrMin= 1.39D-04 + ErrMax= 1.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-07 BMatP= 4.79D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 + Coeff-Com: -0.219D-03-0.223D-01 0.183D-01 0.100D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.219D-03-0.223D-01 0.182D-01 0.100D+01 + Gap= 0.662 Goal= None Shift= 0.000 + RMSDP=2.54D-05 MaxDP=5.10D-04 DE=-3.22D-05 OVMax= 4.49D-04 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.479836506636 Delta-E= -0.000000471665 Rises=F Damp=F + DIIS: error= 9.98D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -459.479836506636 IErMin= 5 ErrMin= 9.98D-06 + ErrMax= 9.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-09 BMatP= 6.25D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.676D-04 0.186D-02-0.609D-02-0.127D+00 0.113D+01 + Coeff: 0.676D-04 0.186D-02-0.609D-02-0.127D+00 0.113D+01 + Gap= 0.662 Goal= None Shift= 0.000 + RMSDP=2.85D-06 MaxDP=3.57D-05 DE=-4.72D-07 OVMax= 2.94D-05 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.479836512111 Delta-E= -0.000000005475 Rises=F Damp=F + DIIS: error= 2.15D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -459.479836512111 IErMin= 6 ErrMin= 2.15D-06 + ErrMax= 2.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-11 BMatP= 3.46D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.112D-04 0.119D-03 0.118D-02-0.361D-02-0.137D+00 0.114D+01 + Coeff: -0.112D-04 0.119D-03 0.118D-02-0.361D-02-0.137D+00 0.114D+01 + Gap= 0.662 Goal= None Shift= 0.000 + RMSDP=4.28D-07 MaxDP=6.13D-06 DE=-5.48D-09 OVMax= 7.21D-06 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.479836512223 Delta-E= -0.000000000112 Rises=F Damp=F + DIIS: error= 9.69D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -459.479836512223 IErMin= 7 ErrMin= 9.69D-08 + ErrMax= 9.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-13 BMatP= 9.72D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.314D-06-0.296D-04-0.315D-04 0.188D-02-0.216D-03-0.864D-01 + Coeff-Com: 0.108D+01 + Coeff: 0.314D-06-0.296D-04-0.315D-04 0.188D-02-0.216D-03-0.864D-01 + Coeff: 0.108D+01 + Gap= 0.662 Goal= None Shift= 0.000 + RMSDP=1.61D-08 MaxDP=2.95D-07 DE=-1.12D-10 OVMax= 1.46D-07 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -459.479836512222 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 4.62D-09 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 7 EnMin= -459.479836512223 IErMin= 8 ErrMin= 4.62D-09 + ErrMax= 4.62D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-16 BMatP= 2.87D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.460D-07 0.399D-05 0.452D-05-0.267D-03 0.227D-03 0.103D-01 + Coeff-Com: -0.152D+00 0.114D+01 + Coeff: -0.460D-07 0.399D-05 0.452D-05-0.267D-03 0.227D-03 0.103D-01 + Coeff: -0.152D+00 0.114D+01 + Gap= 0.662 Goal= None Shift= 0.000 + RMSDP=8.11D-10 MaxDP=1.05D-08 DE= 4.55D-13 OVMax= 1.25D-08 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -459.479836512 A.U. after 8 cycles + NFock= 8 Conv=0.81D-09 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 4.594819365402D+02 PE=-1.094363143801D+03 EE= 1.754013707488D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Wed Mar 27 12:46:34 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 1.30D-01 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 5.13D-06 + Largest core mixing into a valence orbital is 2.20D-06 + Largest valence mixing into a core orbital is 5.34D-06 + Largest core mixing into a valence orbital is 2.36D-06 + Range of M.O.s used for correlation: 2 34 + NBasis= 34 NAE= 9 NBE= 8 NFC= 1 NFV= 0 + NROrb= 33 NOA= 8 NOB= 7 NVA= 25 NVB= 26 + Singles contribution to E2= -0.3611441736D-02 + Leave Link 801 at Wed Mar 27 12:46:34 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= 8 LenV= 33295774 + LASXX= 14810 LTotXX= 14810 LenRXX= 14810 + LTotAB= 17788 MaxLAS= 205920 LenRXY= 205920 + NonZer= 228888 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 941626 + 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= 33295774 + LASXX= 13363 LTotXX= 13363 LenRXX= 180180 + LTotAB= 9079 MaxLAS= 180180 LenRXY= 9079 + NonZer= 200277 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 910155 + 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 = 0.9359568097D-02 E2= -0.2985145685D-01 + alpha-beta T2 = 0.4314052416D-01 E2= -0.1463473944D+00 + beta-beta T2 = 0.4705908520D-02 E2= -0.1693407114D-01 + ANorm= 0.1029153656D+01 + E2 = -0.1967443641D+00 EUMP2 = -0.45967658087635D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.45947983651D+03 E(PMP2)= -0.45967658088D+03 + Leave Link 804 at Wed Mar 27 12:46:36 2019, MaxMem= 33554432 cpu: 1.4 + (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=2123824. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + MP4(R+Q)= 0.23617009D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.9916869D-02 conv= 1.00D-05. + RLE energy= -0.1927184263 + E3= -0.19529558D-01 EROMP3= -0.45969611043D+03 + E4(SDQ)= -0.77432295D-03 ROMP4(SDQ)= -0.45969688476D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.19263185 E(Corr)= -459.67246836 + NORM(A)= 0.10276355D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.7203386D-01 conv= 1.00D-05. + RLE energy= -0.1963380272 + DE(Corr)= -0.21176574 E(CORR)= -459.69160225 Delta=-1.91D-02 + NORM(A)= 0.10288972D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.4608502D-01 conv= 1.00D-05. + RLE energy= -0.2202905180 + DE(Corr)= -0.21248113 E(CORR)= -459.69231764 Delta=-7.15D-04 + NORM(A)= 0.10387561D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 2.5831720D-02 conv= 1.00D-05. + RLE energy= -0.2142924386 + DE(Corr)= -0.21727377 E(CORR)= -459.69711028 Delta=-4.79D-03 + NORM(A)= 0.10361694D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.7330323D-02 conv= 1.00D-05. + RLE energy= -0.2166968635 + DE(Corr)= -0.21619178 E(CORR)= -459.69602829 Delta= 1.08D-03 + NORM(A)= 0.10372776D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 4.1405097D-04 conv= 1.00D-05. + RLE energy= -0.2166697375 + DE(Corr)= -0.21668044 E(CORR)= -459.69651695 Delta=-4.89D-04 + NORM(A)= 0.10372649D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.1658822D-04 conv= 1.00D-05. + RLE energy= -0.2166775171 + DE(Corr)= -0.21667514 E(CORR)= -459.69651166 Delta= 5.29D-06 + NORM(A)= 0.10372688D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 3.4630296D-05 conv= 1.00D-05. + RLE energy= -0.2166764399 + DE(Corr)= -0.21667664 E(CORR)= -459.69651315 Delta=-1.49D-06 + NORM(A)= 0.10372683D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 8.3601540D-06 conv= 1.00D-05. + RLE energy= -0.2166765018 + DE(Corr)= -0.21667649 E(CORR)= -459.69651301 Delta= 1.45D-07 + NORM(A)= 0.10372684D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 162 + NAB= 56 NAA= 28 NBB= 21. + Norm of the A-vectors is 1.8410788D-06 conv= 1.00D-05. + RLE energy= -0.2166764855 + DE(Corr)= -0.21667650 E(CORR)= -459.69651301 Delta=-4.05D-09 + NORM(A)= 0.10372684D+01 + CI/CC converged in 10 iterations to DelEn=-4.05D-09 Conv= 1.00D-07 ErrA1= 1.84D-06 Conv= 1.00D-05 + Largest amplitude= 4.88D-02 + Time for triples= 103.49 seconds. + T4(CCSD)= -0.62793192D-02 + T5(CCSD)= -0.19639515D-04 + CCSD(T)= -0.45970281197D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 12:49:56 2019, MaxMem= 33554432 cpu: 111.5 + (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 (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A) + (?A) + Virtual (?A) (?A) (?A) (?B) (?B) (T2G) (T2G) (?B) (T2G) + (?B) (T2G) (T2G) (?B) (T2G) (?A) (?A) (?A) (?A) + (A2U) (?A) (?A) (?A) (?A) (?A) (A1G) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -104.88824 -10.61131 -8.09582 -8.07200 -8.07200 + Alpha occ. eigenvalues -- -1.13077 -0.56859 -0.50568 -0.50568 + Alpha 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11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.61914 + 12 8PX 0.00000 0.14397 + 13 8PY 0.00000 0.00000 0.07665 + 14 8PZ 0.21526 0.00000 0.00000 0.14397 + 15 9PX 0.00000 0.05843 0.00000 0.00000 0.24386 + 16 9PY 0.00000 0.00000 0.02593 0.00000 0.00000 + 17 9PZ 0.27535 0.00000 0.00000 0.05843 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.09487 + 17 9PZ 0.00000 0.24386 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00001 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00003 + 27 11D-2 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00003 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00010 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 + 31 12F+2 0.00004 + 32 12F-2 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00007 + 34 12F-3 0.00000 0.00000 0.00000 0.00016 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Cl 1S 1.99998 0.99999 0.99999 0.00000 + 2 2S 1.90454 0.95227 0.95227 0.00000 + 3 3S 1.19269 0.59634 0.59634 0.00000 + 4 4S 0.19851 0.09926 0.09926 0.00000 + 5 5S 0.70423 0.35212 0.35212 0.00000 + 6 6PX 1.96349 0.98174 0.98174 0.00000 + 7 6PY 1.95136 0.98076 0.97061 0.01015 + 8 6PZ 1.96349 0.98174 0.98174 0.00000 + 9 7PX 1.06320 0.53160 0.53160 0.00000 + 10 7PY 0.56463 0.56581 -0.00118 0.56699 + 11 7PZ 1.06320 0.53160 0.53160 0.00000 + 12 8PX 0.40576 0.20288 0.20288 0.00000 + 13 8PY 0.23862 0.20821 0.03041 0.17780 + 14 8PZ 0.40576 0.20288 0.20288 0.00000 + 15 9PX 0.56749 0.28374 0.28374 0.00000 + 16 9PY 0.24512 0.24496 0.00016 0.24479 + 17 9PZ 0.56749 0.28374 0.28374 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00001 0.00001 0.00001 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00003 0.00002 0.00002 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00003 0.00001 0.00001 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00010 0.00010 0.00000 0.00010 + 31 12F+2 0.00004 0.00002 0.00002 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00007 0.00003 0.00003 0.00000 + 34 12F-3 0.00016 0.00016 0.00000 0.00016 + Condensed to atoms (all electrons): + 1 + 1 Cl 17.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Cl 1.000000 + Mulliken charges and spin densities: + 1 2 + 1 Cl 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Cl 0.000000 1.000000 + Electronic spatial extent (au): = 27.5335 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -13.0887 YY= -10.8561 ZZ= -13.0887 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.7442 YY= 1.4884 ZZ= -0.7442 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -14.9873 YYYY= -10.5889 ZZZZ= -14.9873 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.2621 XXZZ= -4.9958 YYZZ= -4.2621 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-1.094363143689D+03 KE= 4.594819365402D+02 + Symmetry AG KE= 3.240820391686D+02 + Symmetry B1G KE= 2.978524599147D-37 + Symmetry B2G KE= 1.020250765597D-53 + Symmetry B3G KE= 2.978524599148D-37 + Symmetry AU KE= 2.139730086802D-36 + Symmetry B1U KE= 4.589810596180D+01 + Symmetry B2U KE= 4.360368544808D+01 + Symmetry B3U KE= 4.589810596180D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -104.888242 137.136801 + 2 (A1G)--O -10.611315 21.798308 + 3 (T1U)--O -8.095816 20.665766 + 4 (T1U)--O -8.071999 20.665766 + 5 (T1U)--O -8.071999 20.606188 + 6 (A1G)--O -1.130773 3.105911 + 7 O -0.568589 2.283287 + 8 O -0.505678 2.283287 + 9 O -0.505678 2.391310 + 10 V 0.448000 1.317160 + 11 V 0.478920 1.401945 + 12 V 0.478920 1.401945 + 13 V 0.576199 2.412668 + 14 V 0.585317 1.396455 + 15 (T2G)--V 0.599483 1.383698 + 16 (T2G)--V 0.599483 1.383698 + 17 V 0.638813 1.382520 + 18 (T2G)--V 0.638813 1.382520 + 19 V 2.161618 4.168278 + 20 (T2G)--V 2.175063 4.169640 + 21 (T2G)--V 2.175063 4.169640 + 22 V 2.214714 4.170818 + 23 (T2G)--V 2.214714 4.170818 + 24 V 2.324659 3.190580 + 25 V 2.331970 3.183482 + 26 V 2.331970 3.183482 + 27 V 2.353819 3.177000 + 28 (A2U)--V 2.353819 3.177000 + 29 V 2.388929 3.177000 + 30 V 2.388929 3.177000 + 31 V 2.478783 8.618638 + 32 V 2.528278 8.589397 + 33 V 2.528278 8.589397 + 34 (A1G)--V 4.466579 14.080356 + Total kinetic energy from orbitals= 4.618732469039D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Cl(35) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -2.778648 5.557296 -2.778648 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -2.7786 -145.428 -51.892 -48.510 0.0000 0.0000 1.0000 + 1 Cl(35) Bbb -2.7786 -145.428 -51.892 -48.510 1.0000 0.0000 0.0000 + Bcc 5.5573 290.856 103.785 97.019 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 12:49:57 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVTZ\Cl1(2)\LOOS\27-Mar-2019 + \0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\ + \0,2\Cl\\Version=ES64L-G09RevD.01\HF=-459.4798365\MP2=-459.6765809\MP3 + =-459.6961104\PUHF=-459.4798365\PMP2-0=-459.6765809\MP4SDQ=-459.696884 + 8\CCSD=-459.696513\CCSD(T)=-459.702812\RMSD=8.108e-10\PG=OH [O(Cl1)]\\ + @ + + + IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, + BUT TO BREAK UP BOTH, AND MAKE NEW ONES. + -- A. LINCOLN (1848) + Job cpu time: 0 days 0 hours 1 minutes 55.7 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 12:49:57 2019. diff --git a/G09/Atoms/vtz/small_core/F.g09_zmat b/G09/Atoms/vtz/small_core/F.g09_zmat new file mode 100644 index 0000000..d50f310 --- /dev/null +++ b/G09/Atoms/vtz/small_core/F.g09_zmat @@ -0,0 +1,2 @@ +0,2 +F diff --git a/G09/Atoms/vtz/small_core/F.inp b/G09/Atoms/vtz/small_core/F.inp new file mode 100644 index 0000000..a4d9d58 --- /dev/null +++ b/G09/Atoms/vtz/small_core/F.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint + +G2 + +0,2 +F + + diff --git a/G09/Atoms/vtz/small_core/F.out b/G09/Atoms/vtz/small_core/F.out new file mode 100644 index 0000000..a71d2fa --- /dev/null +++ b/G09/Atoms/vtz/small_core/F.out @@ -0,0 +1,1220 @@ + 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/41746/Gau-2393.inp" -scrdir="/mnt/beegfs/tmpdir/41746/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2394. + + 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-pVTZ pop=full gfprint + ------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=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 12:49:57 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 Wed Mar 27 12:49:57 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry F(2) + Framework group OH[O(F)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 12:49:57 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 26 were deleted. + AO basis set (Overlap normalization): + Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.1950000000D+05 0.5190024441D-03 + 0.2923000000D+04 0.4015781354D-02 + 0.6645000000D+03 0.2067746110D-01 + 0.1875000000D+03 0.8086901703D-01 + 0.6062000000D+02 0.2358075463D+00 + 0.2142000000D+02 0.4425823060D+00 + 0.7950000000D+01 0.3569628672D+00 + Atom F1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.6645000000D+03 -0.3735980873D-04 + 0.1875000000D+03 -0.1277472297D-02 + 0.6062000000D+02 -0.1082201399D-01 + 0.2142000000D+02 -0.7004820894D-01 + 0.7950000000D+01 -0.1697466078D+00 + 0.8815000000D+00 0.1073026608D+01 + Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.2257000000D+01 0.1000000000D+01 + Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.3041000000D+00 0.1000000000D+01 + Atom F1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.4388000000D+02 0.4190462069D-01 + 0.9926000000D+01 0.2626978417D+00 + 0.2930000000D+01 0.7977593735D+00 + Atom F1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.9132000000D+00 0.1000000000D+01 + Atom F1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.2672000000D+00 0.1000000000D+01 + Atom F1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.3107000000D+01 0.1000000000D+01 + Atom F1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 + 0.8550000000D+00 0.1000000000D+01 + Atom F1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000 + 0.1917000000D+01 0.1000000000D+01 + There are 10 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 2 symmetry adapted cartesian basis functions of B2G symmetry. + There are 2 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 6 symmetry adapted cartesian basis functions of B1U symmetry. + There are 6 symmetry adapted cartesian basis functions of B2U symmetry. + There are 6 symmetry adapted cartesian basis functions of B3U symmetry. + There are 8 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 2 symmetry adapted basis functions of B2G symmetry. + There are 2 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 5 symmetry adapted basis functions of B1U symmetry. + There are 5 symmetry adapted basis functions of B2U symmetry. + There are 5 symmetry adapted basis functions of B3U symmetry. + 30 basis functions, 52 primitive gaussians, 35 cartesian basis functions + 5 alpha electrons 4 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 12:49:58 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 30 RedAO= T EigKep= 1.55D-01 NBF= 8 2 2 2 1 5 5 5 + NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 1 5 5 5 + Leave Link 302 at Wed Mar 27 12:49:58 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 12:49:58 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.67D-01 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -99.2602164669472 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) + Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) + (T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) + (T2U) (T2U) (A2U) (EG) (EG) (T2G) (T2G) (T2G) + (A1G) + Leave Link 401 at Wed Mar 27 12:49:58 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2086352. + IVT= 23185 IEndB= 23185 NGot= 33554432 MDV= 33498006 + LenX= 33498006 LenY= 33496340 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -99.3889169145203 + DIIS: error= 8.51D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -99.3889169145203 IErMin= 1 ErrMin= 8.51D-02 + ErrMax= 8.51D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-02 BMatP= 8.30D-02 + IDIUse=3 WtCom= 1.49D-01 WtEn= 8.51D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.149 Goal= None Shift= 0.000 + GapD= 1.149 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.96D-03 MaxDP=4.89D-02 OVMax= 5.46D-02 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4003754125873 Delta-E= -0.011458498067 Rises=F Damp=F + DIIS: error= 9.29D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -99.4003754125873 IErMin= 2 ErrMin= 9.29D-03 + ErrMax= 9.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-03 BMatP= 8.30D-02 + IDIUse=3 WtCom= 9.07D-01 WtEn= 9.29D-02 + Coeff-Com: -0.116D-01 0.101D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.105D-01 0.101D+01 + Gap= 1.123 Goal= None Shift= 0.000 + RMSDP=6.10D-04 MaxDP=9.37D-03 DE=-1.15D-02 OVMax= 1.35D-02 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4007983746726 Delta-E= -0.000422962085 Rises=F Damp=F + DIIS: error= 5.14D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -99.4007983746726 IErMin= 3 ErrMin= 5.14D-03 + ErrMax= 5.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-04 BMatP= 1.36D-03 + IDIUse=3 WtCom= 9.49D-01 WtEn= 5.14D-02 + Coeff-Com: -0.199D-01 0.327D+00 0.693D+00 + Coeff-En: 0.000D+00 0.641D-01 0.936D+00 + Coeff: -0.189D-01 0.313D+00 0.706D+00 + Gap= 1.130 Goal= None Shift= 0.000 + RMSDP=2.31D-04 MaxDP=3.43D-03 DE=-4.23D-04 OVMax= 5.11D-03 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4009348243027 Delta-E= -0.000136449630 Rises=F Damp=F + DIIS: error= 2.22D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -99.4009348243027 IErMin= 4 ErrMin= 2.22D-04 + ErrMax= 2.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-07 BMatP= 3.28D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.22D-03 + Coeff-Com: 0.222D-02-0.480D-01-0.719D-01 0.112D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.222D-02-0.479D-01-0.717D-01 0.112D+01 + Gap= 1.130 Goal= None Shift= 0.000 + RMSDP=1.37D-05 MaxDP=1.77D-04 DE=-1.36D-04 OVMax= 1.76D-04 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4009352519259 Delta-E= -0.000000427623 Rises=F Damp=F + DIIS: error= 2.16D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -99.4009352519259 IErMin= 5 ErrMin= 2.16D-05 + ErrMax= 2.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.40D-09 BMatP= 6.04D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.113D-03-0.105D-02-0.561D-02-0.992D-01 0.111D+01 + Coeff: 0.113D-03-0.105D-02-0.561D-02-0.992D-01 0.111D+01 + Gap= 1.130 Goal= None Shift= 0.000 + RMSDP=2.20D-06 MaxDP=2.47D-05 DE=-4.28D-07 OVMax= 2.44D-05 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4009352588288 Delta-E= -0.000000006903 Rises=F Damp=F + DIIS: error= 5.29D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -99.4009352588288 IErMin= 6 ErrMin= 5.29D-06 + ErrMax= 5.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-10 BMatP= 8.40D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.800D-05 0.262D-03 0.461D-05 0.762D-02-0.151D+00 0.114D+01 + Coeff: -0.800D-05 0.262D-03 0.461D-05 0.762D-02-0.151D+00 0.114D+01 + Gap= 1.130 Goal= None Shift= 0.000 + RMSDP=2.53D-07 MaxDP=4.20D-06 DE=-6.90D-09 OVMax= 6.61D-06 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -99.4009352589278 Delta-E= -0.000000000099 Rises=F Damp=F + DIIS: error= 1.45D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -99.4009352589278 IErMin= 7 ErrMin= 1.45D-07 + ErrMax= 1.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-13 BMatP= 2.22D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.332D-05-0.835D-04-0.423D-04-0.163D-03 0.195D-01-0.188D+00 + Coeff-Com: 0.117D+01 + Coeff: 0.332D-05-0.835D-04-0.423D-04-0.163D-03 0.195D-01-0.188D+00 + Coeff: 0.117D+01 + Gap= 1.130 Goal= None Shift= 0.000 + RMSDP=7.24D-09 MaxDP=1.01D-07 DE=-9.89D-11 OVMax= 1.21D-07 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -99.4009352589 A.U. after 7 cycles + NFock= 7 Conv=0.72D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 9.940286610537D+01 PE=-2.386667343061D+02 EE= 3.986293294183D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Wed Mar 27 12:49:59 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + Range of M.O.s used for correlation: 1 30 + NBasis= 30 NAE= 5 NBE= 4 NFC= 0 NFV= 0 + NROrb= 30 NOA= 5 NOB= 4 NVA= 25 NVB= 26 + Singles contribution to E2= -0.3459249775D-02 + Leave Link 801 at Wed Mar 27 12:49:59 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33320053 + LASXX= 7475 LTotXX= 7475 LenRXX= 7475 + LTotAB= 8854 MaxLAS= 94500 LenRXY= 94500 + NonZer= 107100 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 822871 + 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= 33320053 + LASXX= 6161 LTotXX= 6161 LenRXX= 75600 + LTotAB= 4993 MaxLAS= 75600 LenRXY= 4993 + NonZer= 85680 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 801489 + 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 = 0.5273725871D-02 E2= -0.3493067337D-01 + alpha-beta T2 = 0.2361251936D-01 E2= -0.1614222336D+00 + beta-beta T2 = 0.2627284944D-02 E2= -0.1702941084D-01 + ANorm= 0.1016044010D+01 + E2 = -0.2168415676D+00 EUMP2 = -0.99617776826492D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.99400935259D+02 E(PMP2)= -0.99617776826D+02 + Leave Link 804 at Wed Mar 27 12:50:00 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=2054083. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + MP4(R+Q)= 0.12108753D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.0998003D-02 conv= 1.00D-05. + RLE energy= -0.2147353598 + E3= -0.99822557D-02 EROMP3= -0.99627759082D+02 + E4(SDQ)= -0.61960944D-03 ROMP4(SDQ)= -0.99628378692D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.21471391 E(Corr)= -99.615649173 + NORM(A)= 0.10156366D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 8.3984756D-02 conv= 1.00D-05. + RLE energy= -0.2161051364 + DE(Corr)= -0.22454145 E(CORR)= -99.625476710 Delta=-9.83D-03 + NORM(A)= 0.10158575D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 7.5103961D-02 conv= 1.00D-05. + RLE energy= -0.2210514876 + DE(Corr)= -0.22486307 E(CORR)= -99.625798330 Delta=-3.22D-04 + NORM(A)= 0.10168352D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 4.4439281D-02 conv= 1.00D-05. + RLE energy= -0.2298374685 + DE(Corr)= -0.22596979 E(CORR)= -99.626905051 Delta=-1.11D-03 + NORM(A)= 0.10190333D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.5009979D-02 conv= 1.00D-05. + RLE energy= -0.2268345624 + DE(Corr)= -0.22807188 E(CORR)= -99.629007143 Delta=-2.10D-03 + NORM(A)= 0.10182556D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 4.7636745D-03 conv= 1.00D-05. + RLE energy= -0.2275444022 + DE(Corr)= -0.22737435 E(CORR)= -99.628309606 Delta= 6.98D-04 + NORM(A)= 0.10184415D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.1556768D-04 conv= 1.00D-05. + RLE energy= -0.2275431095 + DE(Corr)= -0.22754352 E(CORR)= -99.628478774 Delta=-1.69D-04 + NORM(A)= 0.10184410D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 2.4926242D-05 conv= 1.00D-05. + RLE energy= -0.2275430580 + DE(Corr)= -0.22754304 E(CORR)= -99.628478303 Delta= 4.71D-07 + NORM(A)= 0.10184409D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 7.2346174D-06 conv= 1.00D-05. + RLE energy= -0.2275430276 + DE(Corr)= -0.22754301 E(CORR)= -99.628478273 Delta= 3.08D-08 + NORM(A)= 0.10184409D+01 + CI/CC converged in 9 iterations to DelEn= 3.08D-08 Conv= 1.00D-07 ErrA1= 7.23D-06 Conv= 1.00D-05 + Largest amplitude= 4.09D-02 + Time for triples= 21.76 seconds. + T4(CCSD)= -0.37851918D-02 + T5(CCSD)= 0.69574062D-04 + CCSD(T)= -0.99632193890D+02 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 12:50:42 2019, MaxMem= 33554432 cpu: 26.7 + (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) (?A) (?A) (?A) + Virtual (?A) (?A) (?A) (A1G) (EG) (T2G) (T2G) (T2G) (EG) + (?B) (?B) (?B) (?B) (?B) (?B) 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0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00000 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 10F 0 0.00000 0.00000 0.00000 0.00000 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 10F-1 0.00001 + 27 10F+2 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 F 1S 2.01179 + 2 2S -0.02735 0.63601 + 3 3S 0.00347 0.14505 0.06265 + 4 4S -0.02406 0.34501 0.06611 0.27308 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.31279 + 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 0.22751 + 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 0.05347 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 5PY 0.31279 + 7 5PZ 0.00000 0.16547 + 8 6PX 0.00000 0.00000 0.46656 + 9 6PY 0.22751 0.00000 0.00000 0.46656 + 10 6PZ 0.00000 0.12222 0.00000 0.00000 0.25454 + 11 7PX 0.00000 0.00000 0.21203 0.00000 0.00000 + 12 7PY 0.05347 0.00000 0.00000 0.21203 0.00000 + 13 7PZ 0.00000 0.02428 0.00000 0.00000 0.09776 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PX 0.23462 + 12 7PY 0.00000 0.23462 + 13 7PZ 0.00000 0.00000 0.09142 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00000 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00001 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00000 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 10F 0 0.00000 0.00000 0.00000 0.00006 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00002 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 10F-1 0.00002 + 27 10F+2 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 F 1S 1.96386 0.98193 0.98193 0.00000 + 2 2S 1.09873 0.54936 0.54936 0.00000 + 3 3S 0.27728 0.13864 0.13864 0.00000 + 4 4S 0.66013 0.33006 0.33006 0.00000 + 5 5PX 0.59377 0.29688 0.29688 0.00000 + 6 5PY 0.59377 0.29688 0.29688 0.00000 + 7 5PZ 0.31197 0.31197 0.00000 0.31197 + 8 6PX 0.90610 0.45305 0.45305 0.00000 + 9 6PY 0.90610 0.45305 0.45305 0.00000 + 10 6PZ 0.47452 0.47452 0.00000 0.47452 + 11 7PX 0.50011 0.25006 0.25006 0.00000 + 12 7PY 0.50011 0.25006 0.25006 0.00000 + 13 7PZ 0.21346 0.21346 0.00000 0.21346 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00001 0.00001 0.00001 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00006 0.00006 0.00000 0.00006 + 25 10F+1 0.00002 0.00001 0.00001 0.00000 + 26 10F-1 0.00002 0.00001 0.00001 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 F 9.000000 + Atomic-Atomic Spin Densities. + 1 + 1 F 1.000000 + Mulliken charges and spin densities: + 1 2 + 1 F 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 F 0.000000 1.000000 + Electronic spatial extent (au): = 10.1298 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -4.8368 YY= -4.8368 ZZ= -3.9514 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.2951 YY= -0.2951 ZZ= 0.5903 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -2.8153 YYYY= -2.8153 ZZZZ= -1.9698 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -0.9384 XXZZ= -0.7975 YYZZ= -0.7975 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-2.386667331109D+02 KE= 9.940286610537D+01 + Symmetry AG KE= 8.270539784898D+01 + Symmetry B1G KE=-3.261365391389D-55 + Symmetry B2G KE= 2.420736657159D-37 + Symmetry B3G KE= 2.420736657158D-37 + Symmetry AU KE= 1.402297523836D-36 + Symmetry B1U KE= 3.468875919895D+00 + Symmetry B2U KE= 6.614296168252D+00 + Symmetry B3U KE= 6.614296168252D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -26.401886 37.260184 + 2 (A1G)--O -1.660565 4.092515 + 3 O -0.829606 3.307148 + 4 O -0.725064 3.307148 + 5 O -0.725064 3.468876 + 6 V 0.855858 2.128788 + 7 V 0.904638 2.283301 + 8 V 0.904638 2.283301 + 9 (A1G)--V 1.133868 3.274195 + 10 (EG)--V 2.150278 2.976103 + 11 (T2G)--V 2.169340 2.976080 + 12 (T2G)--V 2.169340 2.976080 + 13 (T2G)--V 2.221286 2.976491 + 14 (EG)--V 2.221286 2.976491 + 15 V 4.913851 11.938115 + 16 V 4.999983 11.944858 + 17 V 4.999983 11.944858 + 18 V 7.256323 8.625923 + 19 V 7.267063 8.626394 + 20 V 7.267063 8.626394 + 21 (A2U)--V 7.299473 8.626500 + 22 V 7.299473 8.626500 + 23 V 7.353009 8.626500 + 24 V 7.353009 8.626500 + 25 (T2G)--V 8.683044 12.432547 + 26 (T2G)--V 8.710744 12.426020 + 27 (T2G)--V 8.710744 12.426020 + 28 (T2G)--V 8.788881 12.425608 + 29 (T2G)--V 8.788881 12.425608 + 30 (T2G)--V 9.477959 31.229510 + Total kinetic energy from orbitals= 1.028717420253D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 F(19) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -3.084932 -3.084932 6.169864 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -3.0849 -1549.332 -552.840 -516.801 1.0000 0.0000 0.0000 + 1 F(19) Bbb -3.0849 -1549.332 -552.840 -516.801 0.0000 1.0000 0.0000 + Bcc 6.1699 3098.664 1105.680 1033.603 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 12:50:42 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVTZ\F1(2)\LOOS\27-Mar-2019\ + 0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\ + 0,2\F\\Version=ES64L-G09RevD.01\HF=-99.4009353\MP2=-99.6177768\MP3=-99 + .6277591\PUHF=-99.4009353\PMP2-0=-99.6177768\MP4SDQ=-99.6283787\CCSD=- + 99.6284783\CCSD(T)=-99.6321939\RMSD=7.243e-09\PG=OH [O(F1)]\\@ + + + DIATOMIC MOLECULES ARE PECULIAR BECAUSE THEY ONLY HAVE TWO ENDS, + AND THESE ENDS ARE VERY CLOSE TOGETHER. + KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960) + Job cpu time: 0 days 0 hours 0 minutes 29.5 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 12:50:43 2019. diff --git a/G09/Atoms/vtz/small_core/H.g09_zmat b/G09/Atoms/vtz/small_core/H.g09_zmat new file mode 100644 index 0000000..a89c19f --- /dev/null +++ b/G09/Atoms/vtz/small_core/H.g09_zmat @@ -0,0 +1,2 @@ +0,2 +H diff --git a/G09/Atoms/vtz/small_core/H.inp b/G09/Atoms/vtz/small_core/H.inp new file mode 100644 index 0000000..f001b36 --- /dev/null +++ b/G09/Atoms/vtz/small_core/H.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint + +G2 + +0,2 +H + + diff --git a/G09/Atoms/vtz/small_core/H.out b/G09/Atoms/vtz/small_core/H.out new file mode 100644 index 0000000..ca1a6bf --- /dev/null +++ b/G09/Atoms/vtz/small_core/H.out @@ -0,0 +1,513 @@ + Entering Gaussian System, Link 0=g09 + Input=H.inp + Output=H.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41746/Gau-2404.inp" -scrdir="/mnt/beegfs/tmpdir/41746/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2405. + + 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-pVTZ pop=full gfprint + ------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=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 12:50:43 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + H + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 1 + AtmWgt= 1.0078250 + NucSpn= 1 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 2.7928460 + AtZNuc= 1.0000000 + Leave Link 101 at Wed Mar 27 12:50:43 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 1 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry H(2) + Framework group OH[O(H)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 1 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 12:50:43 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + AO basis set (Overlap normalization): + Atom H1 Shell 1 S 3 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H1 Shell 2 S 1 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.3258000000D+00 0.1000000000D+01 + Atom H1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1027000000D+00 0.1000000000D+01 + Atom H1 Shell 4 P 1 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.1407000000D+01 0.1000000000D+01 + Atom H1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.3880000000D+00 0.1000000000D+01 + Atom H1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.1057000000D+01 0.1000000000D+01 + There are 6 symmetry adapted cartesian basis functions of AG symmetry. + There are 1 symmetry adapted cartesian basis functions of B1G symmetry. + There are 1 symmetry adapted cartesian basis functions of B2G symmetry. + There are 1 symmetry adapted cartesian basis functions of B3G symmetry. + There are 0 symmetry adapted cartesian basis functions of AU symmetry. + There are 2 symmetry adapted cartesian basis functions of B1U symmetry. + There are 2 symmetry adapted cartesian basis functions of B2U symmetry. + There are 2 symmetry adapted cartesian basis functions of B3U symmetry. + There are 5 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 1 symmetry adapted basis functions of B2G symmetry. + There are 1 symmetry adapted basis functions of B3G symmetry. + There are 0 symmetry adapted basis functions of AU symmetry. + There are 2 symmetry adapted basis functions of B1U symmetry. + There are 2 symmetry adapted basis functions of B2U symmetry. + There are 2 symmetry adapted basis functions of B3U symmetry. + 14 basis functions, 17 primitive gaussians, 15 cartesian basis functions + 1 alpha electrons 0 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 12:50:43 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= 14 RedAO= T EigKep= 3.09D-01 NBF= 5 1 1 1 0 2 2 2 + NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2 + Leave Link 302 at Wed Mar 27 12:50:44 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 12:50:44 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.03D-01 ExpMax= 3.39D+01 ExpMxC= 3.39D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En=-0.462181961591488 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) + Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) + (T2G) (T2G) (T1U) (T1U) (T1U) + The electronic state of the initial guess is 2-A1G. + Leave Link 401 at Wed Mar 27 12:50:44 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=849576. + IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566 + LenX= 33530566 LenY= 33529684 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E=-0.495613780920018 + DIIS: error= 2.25D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin=-0.495613780920018 IErMin= 1 ErrMin= 2.25D-02 + ErrMax= 2.25D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-03 BMatP= 2.29D-03 + IDIUse=3 WtCom= 7.75D-01 WtEn= 2.25D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.520 Goal= None Shift= 0.000 + GapD= 0.520 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=8.31D-03 MaxDP=1.18D-01 OVMax= 8.77D-02 + + Cycle 2 Pass 1 IDiag 1: + E=-0.499779950382293 Delta-E= -0.004166169462 Rises=F Damp=F + DIIS: error= 3.31D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin=-0.499779950382293 IErMin= 2 ErrMin= 3.31D-03 + ErrMax= 3.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-05 BMatP= 2.29D-03 + IDIUse=3 WtCom= 9.67D-01 WtEn= 3.31D-02 + Coeff-Com: -0.241D-01 0.102D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.233D-01 0.102D+01 + Gap= 0.501 Goal= None Shift= 0.000 + RMSDP=3.81D-04 MaxDP=5.65D-03 DE=-4.17D-03 OVMax= 3.27D-03 + + Cycle 3 Pass 1 IDiag 1: + E=-0.499809478019502 Delta-E= -0.000029527637 Rises=F Damp=F + DIIS: error= 3.00D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin=-0.499809478019502 IErMin= 3 ErrMin= 3.00D-04 + ErrMax= 3.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-07 BMatP= 7.02D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.00D-03 + Coeff-Com: -0.577D-02-0.762D-01 0.108D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.575D-02-0.760D-01 0.108D+01 + Gap= 0.500 Goal= None Shift= 0.000 + RMSDP=4.05D-05 MaxDP=4.93D-04 DE=-2.95D-05 OVMax= 6.32D-04 + + Cycle 4 Pass 1 IDiag 1: + E=-0.499809810935473 Delta-E= -0.000000332916 Rises=F Damp=F + DIIS: error= 5.62D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin=-0.499809810935473 IErMin= 4 ErrMin= 5.62D-06 + ErrMax= 5.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-10 BMatP= 5.04D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.212D-04-0.448D-02 0.509D-01 0.954D+00 + Coeff: 0.212D-04-0.448D-02 0.509D-01 0.954D+00 + Gap= 0.500 Goal= None Shift= 0.000 + RMSDP=2.68D-06 MaxDP=3.67D-05 DE=-3.33D-07 OVMax= 2.63D-05 + + Cycle 5 Pass 1 IDiag 1: + E=-0.499809811301837 Delta-E= -0.000000000366 Rises=F Damp=F + DIIS: error= 2.05D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin=-0.499809811301837 IErMin= 5 ErrMin= 2.05D-08 + ErrMax= 2.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-15 BMatP= 2.08D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 5 BigCof= 0.00 CofMax= 10.00 Det=-2.29D-25 + Inversion failed. Reducing to 4 matrices. + Coeff-Com: -0.834D-07 0.324D-05 0.358D-02 0.996D+00 + Coeff: -0.834D-07 0.324D-05 0.358D-02 0.996D+00 + Gap= 0.500 Goal= None Shift= 0.000 + RMSDP=9.50D-09 MaxDP=1.30D-07 DE=-3.66D-10 OVMax= 9.25D-08 + + SCF Done: E(ROHF) = -0.499809811302 A.U. after 5 cycles + NFock= 5 Conv=0.95D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 4.997871261456D-01 PE=-9.995969374474D-01 EE= 0.000000000000D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Wed Mar 27 12:50:44 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + Range of M.O.s used for correlation: 1 14 + NBasis= 14 NAE= 1 NBE= 0 NFC= 0 NFV= 0 + NROrb= 14 NOA= 1 NOB= 0 NVA= 13 NVB= 14 + *** There is no correlation energy for this system *** + Singles contribution to E2= -0.1008091747D-23 + Leave Link 801 at Wed Mar 27 12:50:45 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= 1 LenV= 33392614 + LASXX= 166 LTotXX= 166 LenRXX= 166 + LTotAB= 249 MaxLAS= 1680 LenRXY= 1680 + NonZer= 1974 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 722742 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1000000000D+01 + E2 = -0.1008091747D-23 EUMP2 = -0.49980981130184D+00 + Leave Link 804 at Wed Mar 27 12:50:45 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=828711. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + Illegal file or unit passed to FileIO. + FileIO: IOper= 2 IFilNo(1)= 0 Len= 0 IPos= 0 Q= 139690064738736 + + + dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536 + defal = F LstWrd = 6160384 FType=2 FMxFil=10000 + + Number 0 0 0 5 7 15 + Base 4333873 4325376 5177344 4194304 4128768 4194335 + End 4390912 4333104 6160384 4194335 4128795 4194470 + End1 4390912 4333104 6160384 4194335 4128795 4194470 + Wr Pntr 4333873 4325376 5177344 4194304 4128768 4194470 + Rd Pntr 4333913 4325376 5177344 4194335 4128795 4194470 + Length 57039 7728 983040 31 27 135 + + Number 16 25 30 110 201 203 + Base 4128795 3997696 4915200 4063232 4194304 4128768 + End 4129017 3997709 4915213 4063245 4194470 4130448 + End1 4129017 4063232 4980736 4128768 4259840 4194304 + Wr Pntr 4128795 3997696 4915213 4063232 4194304 4128768 + Rd Pntr 4129017 3997709 4915213 4063232 4194304 4128768 + Length 222 13 13 13 166 1680 + + Number 501 502 503 507 508 514 + Base 458752 720896 983040 1048576 2621440 2818048 + End 459752 725022 983044 1048598 2621470 2818153 + End1 524288 786432 1048576 1114112 2686976 2883584 + Wr Pntr 458752 720896 983040 1048576 2621440 2818048 + Rd Pntr 458752 720896 983040 1048576 2621470 2818048 + Length 1000 4126 4 22 30 105 + + Number 515 516 517 518 520 521 + Base 2752512 2686976 3014656 2949120 2424832 1638400 + End 2752932 2687291 3014670 2949435 2424842 1638435 + End1 2818048 2752512 3080192 3014656 2490368 1703936 + Wr Pntr 2752512 2686976 3014656 2949120 2424832 1638400 + Rd Pntr 2752512 2686976 3014656 2949120 2424832 1638400 + Length 420 315 14 315 10 35 + + Number 522 523 524 526 528 530 + Base 3145728 3080192 3342336 3407872 3473408 3538944 + End 3145756 3080220 3342532 3408068 3473513 3539049 + End1 3211264 3145728 3407872 3473408 3538944 3604480 + Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944 + Rd Pntr 3145756 3080192 3342336 3407872 3473408 3538944 + Length 28 28 196 196 105 105 + + Number 532 534 536 538 540 545 + Base 3735552 3211264 3801088 3866624 3932160 4456448 + End 3735657 3211369 3801193 3866729 3932356 4456476 + End1 3801088 3276800 3866624 3932160 3997696 4521984 + Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448 + Rd Pntr 3735552 3211264 3801193 3866729 3932160 4456448 + Length 105 105 105 105 196 28 + + Number 547 548 549 551 552 559 + Base 4587520 4653056 4718592 1376256 1245184 1900544 + End 4587548 4653448 4718788 1376294 1245203 1900546 + End1 4653056 4718592 4784128 1441792 1310720 1966080 + Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544 + Rd Pntr 4587548 4653056 4718592 1376256 1245184 1900544 + Length 28 392 196 38 19 2 + + Number 561 562 563 564 565 569 + Base 1441792 1179648 3604480 3670016 2162688 4390912 + End 1441793 1185754 3604494 3670030 2162976 4390914 + End1 1507328 1245184 3670016 3735552 2228224 4456448 + Wr Pntr 1441792 1179648 3604480 3670016 2162688 4390912 + Rd Pntr 1441792 1179648 3604480 3670016 2162688 4390912 + Length 1 6106 14 14 288 2 + + Number 571 577 579 580 581 582 + Base 4333768 2097152 1310720 1769472 1835008 2031616 + End 4333873 2097204 1310728 1769704 1835312 2031658 + End1 4333873 2162688 1376256 1835008 1900544 2097152 + Wr Pntr 4333768 2097152 1310720 1769472 1835008 2031616 + Rd Pntr 4333768 2097152 1310720 1769472 1835008 2031616 + Length 105 52 8 232 304 42 + + Number 583 584 598 600 603 605 + Base 1966080 2228224 786432 5111808 2490368 2555904 + End 1966082 2228230 786434 5112878 2490369 2555905 + End1 2031616 2293760 851968 5177344 2555904 2621440 + Wr Pntr 1966080 2228224 786432 5111808 2490368 2555904 + Rd Pntr 1966080 2228224 786432 5111808 2490368 2555904 + Length 2 6 2 1070 1 1 + + Number 606 607 619 634 670 674 + Base 3276800 4521984 2293760 4333104 1703936 1114112 + End 3276828 4522012 2293957 4333768 1704072 1114153 + End1 3342336 4587520 2359296 4333768 1769472 1179648 + Wr Pntr 3276800 4521984 2293760 4333104 1703936 1114112 + Rd Pntr 3276800 4521984 2293760 4333768 1703936 1114112 + Length 28 28 197 664 136 41 + + Number 685 694 695 698 752 760 + Base 2883584 4784128 2359296 1572864 4849664 4259840 + End 2883780 4784156 2359355 1572870 4849668 4260232 + End1 2949120 4849664 2424832 1638400 4915200 4325376 + Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840 + Rd Pntr 2883584 4784128 2359296 1572864 4849668 4259840 + Length 196 28 59 6 4 392 + + Number 761 989 991 992 993 994 + Base 1507328 524288 655360 589824 393216 65536 + End 1507329 544288 661922 589833 393416 65566 + End1 1572864 589824 720896 655360 458752 131072 + Wr Pntr 1507328 524288 655360 589824 393216 65536 + Rd Pntr 1507328 524288 655360 589824 393216 65536 + Length 1 20000 6562 9 200 30 + + Number 995 996 997 998 999 1001 + Base 327680 196608 262144 131072 851968 4980736 + End 327700 196808 262236 131272 954472 4980807 + End1 393216 262144 327680 196608 983040 5046272 + Wr Pntr 327680 196608 262144 131272 851968 4980736 + Rd Pntr 327680 196608 262144 131272 851968 4980736 + Length 20 200 92 200 102504 71 + + Number 2999 + Base 5046272 + End 5046285 + End1 5111808 + Wr Pntr 5046285 + Rd Pntr 5046285 + Length 13 + + + dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 4194304 WInBlk = 65536 + defal = F LstWrd = 131072 FType=2 FMxFil=10000 + + Number 0 508 522 536 538 634 + Base 66668 65536 65766 66458 66563 65794 + End 131072 65566 65794 66563 66668 66458 + End1 131072 65566 65794 66563 66668 66458 + Wr Pntr 66668 65536 65766 66458 66563 65794 + Rd Pntr 66668 65536 65766 66458 66563 65794 + Length 64404 30 28 105 105 664 + + Number 998 + Base 65566 + End 65766 + End1 65766 + Wr Pntr 65566 + Rd Pntr 65566 + Length 200 + + + dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 65536 + defal = T LstWrd = 131072 FType=2 FMxFil=10000 + + Number 0 + Base 65536 + End 131072 + End1 131072 + Wr Pntr 65536 + Rd Pntr 65536 + Length 65536 + Error termination in NtrErr: + NtrErr Called from FileIO. diff --git a/G09/Atoms/vtz/small_core/Li.g09_zmat b/G09/Atoms/vtz/small_core/Li.g09_zmat new file mode 100644 index 0000000..e965a72 --- /dev/null +++ b/G09/Atoms/vtz/small_core/Li.g09_zmat @@ -0,0 +1,2 @@ +0,2 +Li diff --git a/G09/Atoms/vtz/small_core/Li.inp b/G09/Atoms/vtz/small_core/Li.inp new file mode 100644 index 0000000..0b96116 --- /dev/null +++ b/G09/Atoms/vtz/small_core/Li.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint + +G2 + +0,2 +Li + + diff --git a/G09/Atoms/vtz/small_core/Li.out b/G09/Atoms/vtz/small_core/Li.out new file mode 100644 index 0000000..f71d4b5 --- /dev/null +++ b/G09/Atoms/vtz/small_core/Li.out @@ -0,0 +1,1221 @@ + 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/41746/Gau-2406.inp" -scrdir="/mnt/beegfs/tmpdir/41746/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2407. + + 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-pVTZ pop=full gfprint + ------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=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 12:50:46 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Li + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 7 + AtmWgt= 7.0160045 + NucSpn= 3 + AtZEff= 0.0000000 + NQMom= -4.0100000 + NMagM= 3.2564240 + AtZNuc= 3.0000000 + Leave Link 101 at Wed Mar 27 12:50:46 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 3 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Li(2) + Framework group OH[O(Li)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 12:50:46 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 28 were deleted. + AO basis set (Overlap normalization): + Atom Li1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.5988000000D+04 0.1746665620D-03 + 0.8989000000D+03 0.1348687098D-02 + 0.2059000000D+03 0.6961571010D-02 + 0.5924000000D+02 0.2742024687D-01 + 0.1987000000D+02 0.8698793269D-01 + 0.7406000000D+01 0.2118377189D+00 + 0.2930000000D+01 0.3948138846D+00 + 0.1189000000D+01 0.4034615581D+00 + Atom Li1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.2059000000D+03 0.6657355503D-04 + 0.5924000000D+02 -0.3177819442D-03 + 0.1987000000D+02 -0.8127802512D-03 + 0.7406000000D+01 -0.1693763873D-01 + 0.2930000000D+01 -0.5309571794D-01 + 0.1189000000D+01 -0.3079847608D+00 + 0.4798000000D+00 -0.6765232842D+00 + Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.7509000000D-01 0.1000000000D+01 + Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.2832000000D-01 0.1000000000D+01 + Atom Li1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.3266000000D+01 0.3554468856D-01 + 0.6511000000D+00 0.1957964548D+00 + 0.1696000000D+00 0.8639954123D+00 + Atom Li1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.5578000000D-01 0.1000000000D+01 + Atom Li1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.2050000000D-01 0.1000000000D+01 + Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.1874000000D+00 0.1000000000D+01 + Atom Li1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 + 0.8010000000D-01 0.1000000000D+01 + Atom Li1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000 + 0.1829000000D+00 0.1000000000D+01 + There are 10 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 2 symmetry adapted cartesian basis functions of B2G symmetry. + There are 2 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 6 symmetry adapted cartesian basis functions of B1U symmetry. + There are 6 symmetry adapted cartesian basis functions of B2U symmetry. + There are 6 symmetry adapted cartesian basis functions of B3U symmetry. + There are 8 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 2 symmetry adapted basis functions of B2G symmetry. + There are 2 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 5 symmetry adapted basis functions of B1U symmetry. + There are 5 symmetry adapted basis functions of B2U symmetry. + There are 5 symmetry adapted basis functions of B3U symmetry. + 30 basis functions, 54 primitive gaussians, 35 cartesian basis functions + 2 alpha electrons 1 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 12:50:46 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 30 RedAO= T EigKep= 2.56D-01 NBF= 8 2 2 2 1 5 5 5 + NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 1 5 5 5 + Leave Link 302 at Wed Mar 27 12:50:46 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 12:50:47 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.05D-02 ExpMax= 5.99D+03 ExpMxC= 5.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -7.38789923404673 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) + Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G) + (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) + (T1U) (T1U) (T1U) (A1G) + The electronic state of the initial guess is 2-A1G. + Leave Link 401 at Wed Mar 27 12:50:47 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=2088762. + IVT= 23185 IEndB= 23185 NGot= 33554432 MDV= 33498006 + LenX= 33498006 LenY= 33496340 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -7.42940326170044 + DIIS: error= 2.89D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -7.42940326170044 IErMin= 1 ErrMin= 2.89D-02 + ErrMax= 2.89D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-03 BMatP= 5.58D-03 + IDIUse=3 WtCom= 7.11D-01 WtEn= 2.89D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.103 Goal= None Shift= 0.000 + GapD= 0.103 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.98D-03 MaxDP=3.58D-02 OVMax= 1.31D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -7.43096208565792 Delta-E= -0.001558823957 Rises=F Damp=T + DIIS: error= 1.57D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -7.43096208565792 IErMin= 2 ErrMin= 1.57D-02 + ErrMax= 1.57D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-03 BMatP= 5.58D-03 + IDIUse=3 WtCom= 8.43D-01 WtEn= 1.57D-01 + Coeff-Com: -0.112D+01 0.212D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.943D+00 0.194D+01 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=8.57D-04 MaxDP=1.92D-02 DE=-1.56D-03 OVMax= 1.08D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -7.43266162017234 Delta-E= -0.001699534514 Rises=F Damp=F + DIIS: error= 7.71D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -7.43266162017234 IErMin= 3 ErrMin= 7.71D-04 + ErrMax= 7.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-06 BMatP= 1.56D-03 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.71D-03 + Coeff-Com: -0.459D+00 0.852D+00 0.607D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.456D+00 0.846D+00 0.610D+00 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=3.44D-04 MaxDP=1.03D-02 DE=-1.70D-03 OVMax= 4.51D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -7.43267474000881 Delta-E= -0.000013119836 Rises=F Damp=F + DIIS: error= 3.43D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -7.43267474000881 IErMin= 4 ErrMin= 3.43D-04 + ErrMax= 3.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-07 BMatP= 4.64D-06 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.43D-03 + Coeff-Com: -0.112D+00 0.219D+00-0.613D+00 0.151D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.112D+00 0.218D+00-0.611D+00 0.150D+01 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=2.60D-04 MaxDP=7.89D-03 DE=-1.31D-05 OVMax= 3.49D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -7.43267858599808 Delta-E= -0.000003845989 Rises=F Damp=F + DIIS: error= 8.31D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -7.43267858599808 IErMin= 5 ErrMin= 8.31D-05 + ErrMax= 8.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-08 BMatP= 8.13D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.658D-02 0.121D-01 0.277D-01-0.387D+00 0.135D+01 + Coeff: -0.658D-02 0.121D-01 0.277D-01-0.387D+00 0.135D+01 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=8.58D-05 MaxDP=2.62D-03 DE=-3.85D-06 OVMax= 1.15D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -7.43267885743779 Delta-E= -0.000000271440 Rises=F Damp=F + DIIS: error= 4.41D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -7.43267885743779 IErMin= 6 ErrMin= 4.41D-06 + ErrMax= 4.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-10 BMatP= 5.13D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.109D-03-0.156D-03-0.441D-02 0.398D-01-0.184D+00 0.115D+01 + Coeff: 0.109D-03-0.156D-03-0.441D-02 0.398D-01-0.184D+00 0.115D+01 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=5.00D-06 MaxDP=1.53D-04 DE=-2.71D-07 OVMax= 6.73D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -7.43267885823828 Delta-E= -0.000000000800 Rises=F Damp=F + DIIS: error= 5.19D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -7.43267885823828 IErMin= 7 ErrMin= 5.19D-08 + ErrMax= 5.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-14 BMatP= 1.51D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.480D-05-0.907D-05 0.265D-04-0.273D-03 0.315D-02-0.308D-01 + Coeff-Com: 0.103D+01 + Coeff: 0.480D-05-0.907D-05 0.265D-04-0.273D-03 0.315D-02-0.308D-01 + Coeff: 0.103D+01 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=5.53D-08 MaxDP=1.69D-06 DE=-8.00D-10 OVMax= 7.44D-07 + + Cycle 8 Pass 1 IDiag 1: + E= -7.43267885823840 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 3.35D-09 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -7.43267885823840 IErMin= 8 ErrMin= 3.35D-09 + ErrMax= 3.35D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-17 BMatP= 2.17D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 8 BigCof= 0.00 CofMax= 10.00 Det= 8.42D-29 + Inversion failed. Reducing to 7 matrices. + Coeff-Com: 0.319D-08-0.104D-05 0.130D-04-0.116D-03 0.185D-02-0.235D-01 + Coeff-Com: 0.102D+01 + Coeff: 0.319D-08-0.104D-05 0.130D-04-0.116D-03 0.185D-02-0.235D-01 + Coeff: 0.102D+01 + Gap= 0.082 Goal= None Shift= 0.000 + RMSDP=3.78D-09 MaxDP=1.16D-07 DE=-1.16D-13 OVMax= 5.09D-08 + + SCF Done: E(ROHF) = -7.43267885824 A.U. after 8 cycles + NFock= 8 Conv=0.38D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 7.432671556779D+00 PE=-1.714627013478D+01 EE= 2.280919719760D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Wed Mar 27 12:50:48 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + Range of M.O.s used for correlation: 1 30 + NBasis= 30 NAE= 2 NBE= 1 NFC= 0 NFV= 0 + NROrb= 30 NOA= 2 NOB= 1 NVA= 28 NVB= 29 + Singles contribution to E2= -0.1594461233D-04 + Leave Link 801 at Wed Mar 27 12:50:48 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= 2 MOrb= 2 LenV= 33316683 + LASXX= 3317 LTotXX= 3317 LenRXX= 3317 + LTotAB= 3901 MaxLAS= 37800 LenRXY= 37800 + NonZer= 42840 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 762013 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 1 LenV= 33316683 + LASXX= 1695 LTotXX= 1695 LenRXX= 1695 + LTotAB= 1700 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=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 = 0.2855473619D-04 E2= -0.9248333847D-04 + alpha-beta T2 = 0.1256575627D-02 E2= -0.1109571467D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1000644054D+01 + E2 = -0.1120414262D-01 EUMP2 = -0.74438830008564D+01 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.74326788582D+01 E(PMP2)= -0.74438830009D+01 + Leave Link 804 at Wed Mar 27 12:50:49 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=2054083. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + MP4(R+Q)= 0.17888360D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 9.7610266D-05 conv= 1.00D-05. + RLE energy= -0.0111902231 + E3= -0.17743530D-02 EROMP3= -0.74456573539D+01 + E4(SDQ)= -0.31915541D-03 ROMP4(SDQ)= -0.74459765093D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.11190205E-01 E(Corr)= -7.4438690628 + NORM(A)= 0.10006422D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 9.7542038D-03 conv= 1.00D-05. + RLE energy= -0.0103778734 + DE(Corr)= -0.12961686E-01 E(CORR)= -7.4456405443 Delta=-1.77D-03 + NORM(A)= 0.10005539D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.3254849D-02 conv= 1.00D-05. + RLE energy= -0.0113310321 + DE(Corr)= -0.12810997E-01 E(CORR)= -7.4454898556 Delta= 1.51D-04 + NORM(A)= 0.10006586D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 9.1307890D-03 conv= 1.00D-05. + RLE energy= -0.0122709500 + DE(Corr)= -0.12988043E-01 E(CORR)= -7.4456669016 Delta=-1.77D-04 + NORM(A)= 0.10007770D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 4.9273657D-03 conv= 1.00D-05. + RLE energy= -0.0149398007 + DE(Corr)= -0.13164524E-01 E(CORR)= -7.4458433825 Delta=-1.76D-04 + NORM(A)= 0.10011902D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 7.0340126D-03 conv= 1.00D-05. + RLE energy= -0.0133700105 + DE(Corr)= -0.13664727E-01 E(CORR)= -7.4463435848 Delta=-5.00D-04 + NORM(A)= 0.10009335D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 7.6013958D-06 conv= 1.00D-05. + RLE energy= -0.0133708098 + DE(Corr)= -0.13370616E-01 E(CORR)= -7.4460494745 Delta= 2.94D-04 + NORM(A)= 0.10009336D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 8.7224571D-07 conv= 1.00D-05. + RLE energy= -0.0133708144 + DE(Corr)= -0.13370806E-01 E(CORR)= -7.4460496642 Delta=-1.90D-07 + NORM(A)= 0.10009336D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.6789403D-07 conv= 1.00D-05. + RLE energy= -0.0133708043 + DE(Corr)= -0.13370807E-01 E(CORR)= -7.4460496651 Delta=-8.82D-10 + NORM(A)= 0.10009336D+01 + CI/CC converged in 9 iterations to DelEn=-8.82D-10 Conv= 1.00D-07 ErrA1= 1.68D-07 Conv= 1.00D-05 + Largest amplitude= 3.44D-02 + Time for triples= 1.17 seconds. + T4(CCSD)= -0.16114715D-04 + T5(CCSD)= -0.21672529D-08 + CCSD(T)= -0.74460657819D+01 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 12:50:55 2019, MaxMem= 33554432 cpu: 3.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) + Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (EG) + (T2G) (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (EG) + (EG) (T2G) (T2G) (T2G) (?A) (?A) (?A) (A2U) (?A) + (?A) (?A) (A1G) + The electronic state is 2-A1G. + Alpha occ. eigenvalues -- -2.48487 -0.19631 + Alpha virt. eigenvalues -- 0.02151 0.02151 0.02151 0.11061 0.11061 + Alpha virt. eigenvalues -- 0.11061 0.12659 0.21916 0.21916 0.21916 + Alpha virt. eigenvalues -- 0.21916 0.21916 0.45203 0.45203 0.45203 + Alpha virt. eigenvalues -- 0.72170 0.72170 0.72170 0.72170 0.72170 + Alpha virt. eigenvalues -- 0.74417 0.74417 0.74417 0.74417 0.74417 + Alpha virt. eigenvalues -- 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summed into heavy atoms: + 1 2 + 1 Li 0.000000 1.000000 + Electronic spatial extent (au): = 18.5985 + 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= -8.3385 YY= -8.3385 ZZ= -8.3385 + 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= -42.1827 YYYY= -42.1827 ZZZZ= -42.1827 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -14.0609 XXZZ= -14.0609 YYZZ= -14.0609 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-1.714627011028D+01 KE= 7.432671556779D+00 + Symmetry AG KE= 7.432671556779D+00 + Symmetry B1G KE= 6.324510336681D-62 + Symmetry B2G KE= 5.503434415700D-62 + Symmetry B3G KE= 5.877956722504D-62 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 0.000000000000D+00 + Symmetry B2U KE= 0.000000000000D+00 + Symmetry B3U KE= 0.000000000000D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -2.484870 3.611965 + 2 (A1G)--O -0.196306 0.208741 + 3 (T1U)--V 0.021511 0.059741 + 4 (T1U)--V 0.021511 0.059741 + 5 (T1U)--V 0.021511 0.059741 + 6 (T1U)--V 0.110608 0.197018 + 7 (T1U)--V 0.110608 0.197018 + 8 (T1U)--V 0.110608 0.197018 + 9 (A1G)--V 0.126590 0.300996 + 10 (EG)--V 0.219161 0.256293 + 11 (T2G)--V 0.219161 0.256293 + 12 (T2G)--V 0.219161 0.256293 + 13 (T2G)--V 0.219161 0.256293 + 14 (EG)--V 0.219161 0.256293 + 15 (T1U)--V 0.452033 0.778481 + 16 (T1U)--V 0.452033 0.778481 + 17 (T1U)--V 0.452033 0.778481 + 18 (EG)--V 0.721698 0.857647 + 19 (EG)--V 0.721698 0.857647 + 20 (T2G)--V 0.721698 0.857647 + 21 (T2G)--V 0.721698 0.857647 + 22 (T2G)--V 0.721698 0.857647 + 23 V 0.744173 0.823050 + 24 V 0.744173 0.823050 + 25 V 0.744173 0.823050 + 26 (A2U)--V 0.744173 0.823050 + 27 V 0.744173 0.823050 + 28 V 0.744173 0.823050 + 29 V 0.744173 0.823050 + 30 (A1G)--V 2.633913 7.104821 + Total kinetic energy from orbitals= 7.641412274416D+00 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Li(7) 0.16285 282.91585 100.95141 94.37057 + -------------------------------------------------------- + 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 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 12:50:55 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVTZ\Li1(2)\LOOS\27-Mar-2019 + \0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\ + \0,2\Li\\Version=ES64L-G09RevD.01\State=2-A1G\HF=-7.4326789\MP2=-7.443 + 883\MP3=-7.4456574\PUHF=-7.4326789\PMP2-0=-7.443883\MP4SDQ=-7.4459765\ + CCSD=-7.4460497\CCSD(T)=-7.4460658\RMSD=3.781e-09\PG=OH [O(Li1)]\\@ + + + LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. + Job cpu time: 0 days 0 hours 0 minutes 6.6 seconds. + File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 12:50:56 2019. diff --git a/G09/Atoms/vtz/small_core/Mg.g09_zmat b/G09/Atoms/vtz/small_core/Mg.g09_zmat new file mode 100644 index 0000000..2d715bb --- /dev/null +++ b/G09/Atoms/vtz/small_core/Mg.g09_zmat @@ -0,0 +1,2 @@ +0,1 +Mg diff --git a/G09/Atoms/vtz/small_core/Mg.inp b/G09/Atoms/vtz/small_core/Mg.inp new file mode 100644 index 0000000..05282c1 --- /dev/null +++ b/G09/Atoms/vtz/small_core/Mg.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint + +G2 + +0,1 +Mg + + diff --git a/G09/Atoms/vtz/small_core/Mg.out b/G09/Atoms/vtz/small_core/Mg.out new file mode 100644 index 0000000..f87e5ab --- /dev/null +++ b/G09/Atoms/vtz/small_core/Mg.out @@ -0,0 +1,1407 @@ + 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/41746/Gau-2408.inp" -scrdir="/mnt/beegfs/tmpdir/41746/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2409. + + 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-pVTZ pop=full gfprint + ------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=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 12:50:56 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Mg + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 24 + AtmWgt= 23.9850450 + NucSpn= 0 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 0.0000000 + AtZNuc= 12.0000000 + Leave Link 101 at Wed Mar 27 12:50:56 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 12 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Mg + Framework group OH[O(Mg)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 12 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 12:50:56 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 14 primitive shells out of 62 were deleted. + AO basis set (Overlap normalization): + Atom Mg1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.1649000000D+06 0.7284663978D-04 + 0.2471000000D+05 0.5655130773D-03 + 0.5628000000D+04 0.2956746840D-02 + 0.1596000000D+04 0.1227125841D-01 + 0.5210000000D+03 0.4264479769D-01 + 0.1880000000D+03 0.1227472434D+00 + 0.7301000000D+02 0.2741814630D+00 + 0.2990000000D+02 0.4005758598D+00 + 0.1254000000D+02 0.2635158449D+00 + 0.4306000000D+01 0.3470335685D-01 + 0.7417000000D+00 0.5027751519D-02 + Atom Mg1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.1596000000D+04 -0.3592771708D-04 + 0.5210000000D+03 -0.2438981411D-03 + 0.1880000000D+03 -0.2467083263D-02 + 0.7301000000D+02 -0.1286847819D-01 + 0.2990000000D+02 -0.5657331513D-01 + 0.1254000000D+02 -0.8419644668D-01 + 0.4306000000D+01 0.1950408446D+00 + 0.1826000000D+01 0.5662146720D+00 + 0.7417000000D+00 0.3618685040D+00 + Atom Mg1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.5210000000D+03 0.5330378663D-05 + 0.7301000000D+02 0.2440216066D-03 + 0.2990000000D+02 0.8853848983D-03 + 0.1254000000D+02 0.3091029187D-02 + 0.4306000000D+01 -0.1141639583D-01 + 0.1826000000D+01 -0.7041727597D-01 + 0.7417000000D+00 -0.2870483765D+00 + 0.7612000000D-01 0.1091535994D+01 + Atom Mg1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.1457000000D+00 0.1000000000D+01 + Atom Mg1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.3310000000D-01 0.1000000000D+01 + Atom Mg1 Shell 6 P 7 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.3169000000D+03 0.2074665815D-02 + 0.7486000000D+02 0.1628176910D-01 + 0.2372000000D+02 0.7384205981D-01 + 0.8669000000D+01 0.2142052614D+00 + 0.3363000000D+01 0.3819521783D+00 + 0.1310000000D+01 0.3978743716D+00 + 0.4911000000D+00 0.1525000654D+00 + Atom Mg1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.2372000000D+02 -0.1083719177D-02 + 0.8669000000D+01 -0.6019129471D-02 + 0.3363000000D+01 -0.2024619303D-01 + 0.1310000000D+01 -0.4432394861D-01 + 0.4911000000D+00 -0.8205727008D-01 + 0.2364000000D+00 0.1088480591D+01 + Atom Mg1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.8733000000D-01 0.1000000000D+01 + Atom Mg1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.3237000000D-01 0.1000000000D+01 + Atom Mg1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.1260000000D+00 0.1000000000D+01 + Atom Mg1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.2940000000D+00 0.1000000000D+01 + Atom Mg1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.000000000000 + 0.2520000000D+00 0.1000000000D+01 + There are 11 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 2 symmetry adapted cartesian basis functions of B2G symmetry. + There are 2 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 7 symmetry adapted cartesian basis functions of B1U symmetry. + There are 7 symmetry adapted cartesian basis functions of B2U symmetry. + There are 7 symmetry adapted cartesian basis functions of B3U symmetry. + There are 9 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 2 symmetry adapted basis functions of B2G symmetry. + There are 2 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 6 symmetry adapted basis functions of B1U symmetry. + There are 6 symmetry adapted basis functions of B2U symmetry. + There are 6 symmetry adapted basis functions of B3U symmetry. + 34 basis functions, 97 primitive gaussians, 39 cartesian basis functions + 6 alpha electrons 6 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 12:50:57 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. + NBasis= 34 RedAO= T EigKep= 7.01D-02 NBF= 9 2 2 2 1 6 6 6 + NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 1 6 6 6 + Leave Link 302 at Wed Mar 27 12:50:57 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 12:50:57 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 3.24D-02 ExpMax= 1.65D+05 ExpMxC= 1.60D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -199.340723743836 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) + (T1U) (T1U) (T1U) (A1G) + The electronic state of the initial guess is 1-A1G. + Leave Link 401 at Wed Mar 27 12:50:57 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=2179093. + IVT= 24221 IEndB= 24221 NGot= 33554432 MDV= 33477488 + LenX= 33477488 LenY= 33475526 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -199.598772546479 + DIIS: error= 6.13D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -199.598772546479 IErMin= 1 ErrMin= 6.13D-02 + ErrMax= 6.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-02 BMatP= 3.50D-02 + IDIUse=3 WtCom= 3.87D-01 WtEn= 6.13D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.305 Goal= None Shift= 0.000 + GapD= 0.305 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=5.97D-03 MaxDP=8.24D-02 OVMax= 2.22D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -199.606006402245 Delta-E= -0.007233855766 Rises=F Damp=T + DIIS: error= 2.94D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -199.606006402245 IErMin= 2 ErrMin= 2.94D-02 + ErrMax= 2.94D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-03 BMatP= 3.50D-02 + IDIUse=3 WtCom= 7.06D-01 WtEn= 2.94D-01 + Coeff-Com: -0.943D+00 0.194D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.666D+00 0.167D+01 + Gap= 0.290 Goal= None Shift= 0.000 + RMSDP=2.98D-03 MaxDP=4.08D-02 DE=-7.23D-03 OVMax= 6.64D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -199.613325189316 Delta-E= -0.007318787071 Rises=F Damp=F + DIIS: error= 9.09D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -199.613325189316 IErMin= 3 ErrMin= 9.09D-04 + ErrMax= 9.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-06 BMatP= 8.32D-03 + IDIUse=3 WtCom= 9.91D-01 WtEn= 9.09D-03 + Coeff-Com: 0.281D+00-0.583D+00 0.130D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.279D+00-0.578D+00 0.130D+01 + Gap= 0.290 Goal= None Shift= 0.000 + RMSDP=3.04D-04 MaxDP=4.62D-03 DE=-7.32D-03 OVMax= 3.78D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -199.613347024048 Delta-E= -0.000021834732 Rises=F Damp=F + DIIS: error= 9.57D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -199.613347024048 IErMin= 4 ErrMin= 9.57D-05 + ErrMax= 9.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.66D-08 BMatP= 7.83D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.494D-01 0.102D+00-0.258D+00 0.121D+01 + Coeff: -0.494D-01 0.102D+00-0.258D+00 0.121D+01 + Gap= 0.290 Goal= None Shift= 0.000 + RMSDP=4.13D-05 MaxDP=7.55D-04 DE=-2.18D-05 OVMax= 6.74D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -199.613347397874 Delta-E= -0.000000373827 Rises=F Damp=F + DIIS: error= 1.31D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -199.613347397874 IErMin= 5 ErrMin= 1.31D-05 + ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 8.66D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.447D-02-0.923D-02 0.259D-01-0.224D+00 0.120D+01 + Coeff: 0.447D-02-0.923D-02 0.259D-01-0.224D+00 0.120D+01 + Gap= 0.290 Goal= None Shift= 0.000 + RMSDP=7.98D-06 MaxDP=1.66D-04 DE=-3.74D-07 OVMax= 1.10D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -199.613347405644 Delta-E= -0.000000007770 Rises=F Damp=F + DIIS: error= 1.03D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -199.613347405644 IErMin= 6 ErrMin= 1.03D-06 + ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.45D-12 BMatP= 1.24D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.653D-03 0.134D-02-0.372D-02 0.371D-01-0.256D+00 0.122D+01 + Coeff: -0.653D-03 0.134D-02-0.372D-02 0.371D-01-0.256D+00 0.122D+01 + Gap= 0.290 Goal= None Shift= 0.000 + RMSDP=7.40D-07 MaxDP=1.67D-05 DE=-7.77D-09 OVMax= 8.45D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -199.613347405687 Delta-E= -0.000000000043 Rises=F Damp=F + DIIS: error= 1.75D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -199.613347405687 IErMin= 7 ErrMin= 1.75D-08 + ErrMax= 1.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-15 BMatP= 8.45D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.336D-04-0.684D-04 0.174D-03-0.171D-02 0.106D-01-0.471D-01 + Coeff-Com: 0.104D+01 + Coeff: 0.336D-04-0.684D-04 0.174D-03-0.171D-02 0.106D-01-0.471D-01 + Coeff: 0.104D+01 + Gap= 0.290 Goal= None Shift= 0.000 + RMSDP=6.33D-09 MaxDP=9.44D-08 DE=-4.26D-11 OVMax= 1.01D-07 + + SCF Done: E(ROHF) = -199.613347406 A.U. after 7 cycles + NFock= 7 Conv=0.63D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.996109435746D+02 PE=-4.790401260785D+02 EE= 7.981583509824D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Wed Mar 27 12:50:58 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= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 3.24D-02 ExpMax= 1.65D+05 ExpMxC= 1.60D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.03D-05 + Largest core mixing into a valence orbital is 1.29D-05 + Largest valence mixing into a core orbital is 2.03D-05 + Largest core mixing into a valence orbital is 1.29D-05 + Range of M.O.s used for correlation: 2 34 + NBasis= 34 NAE= 6 NBE= 6 NFC= 1 NFV= 0 + NROrb= 33 NOA= 5 NOB= 5 NVA= 28 NVB= 28 + Singles contribution to E2= -0.6997175416D-17 + Leave Link 801 at Wed Mar 27 12:50:59 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33294467 + LASXX= 10145 LTotXX= 10145 LenRXX= 10145 + LTotAB= 11809 MaxLAS= 128700 LenRXY= 128700 + NonZer= 143055 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 859741 + 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= 33294467 + LASXX= 10145 LTotXX= 10145 LenRXX= 128700 + LTotAB= 8436 MaxLAS= 128700 LenRXY= 8436 + NonZer= 143055 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 858032 + 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 = 0.5603422446D-03 E2= -0.2838422310D-02 + alpha-beta T2 = 0.2984855633D-01 E2= -0.3612068605D-01 + beta-beta T2 = 0.5603422446D-03 E2= -0.2838422310D-02 + ANorm= 0.1015366555D+01 + E2 = -0.4179753067D-01 EUMP2 = -0.19965514493635D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.19961334741D+03 E(PMP2)= -0.19965514494D+03 + Leave Link 804 at Wed Mar 27 12:51:01 2019, MaxMem= 33554432 cpu: 1.8 + (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=2123824. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.68750599D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.9030405D-03 conv= 1.00D-05. + RLE energy= -0.0409590855 + E3= -0.60194515D-02 EROMP3= -0.19966116439D+03 + E4(SDQ)= -0.25229544D-02 ROMP4(SDQ)= -0.19966368734D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.40941922E-01 E(Corr)= -199.65428933 + NORM(A)= 0.10143322D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 8.5553133D-02 conv= 1.00D-05. + RLE energy= -0.0415224852 + DE(Corr)= -0.46735614E-01 E(CORR)= -199.66008302 Delta=-5.79D-03 + NORM(A)= 0.10151251D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 8.0131499D-02 conv= 1.00D-05. + RLE energy= -0.0478908945 + DE(Corr)= -0.47010641E-01 E(CORR)= -199.66035805 Delta=-2.75D-04 + NORM(A)= 0.10262695D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.3088612D-02 conv= 1.00D-05. + RLE energy= -0.0480511200 + DE(Corr)= -0.49881413E-01 E(CORR)= -199.66322882 Delta=-2.87D-03 + NORM(A)= 0.10272425D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.9842338D-02 conv= 1.00D-05. + RLE energy= -0.0521145188 + DE(Corr)= -0.50090344E-01 E(CORR)= -199.66343775 Delta=-2.09D-04 + NORM(A)= 0.10375671D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.0576727D-03 conv= 1.00D-05. + RLE energy= -0.0518225414 + DE(Corr)= -0.51960638E-01 E(CORR)= -199.66530804 Delta=-1.87D-03 + NORM(A)= 0.10367429D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.4304976D-04 conv= 1.00D-05. + RLE energy= -0.0518317900 + DE(Corr)= -0.51829954E-01 E(CORR)= -199.66517736 Delta= 1.31D-04 + NORM(A)= 0.10367675D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.8031939D-05 conv= 1.00D-05. + RLE energy= -0.0518359042 + DE(Corr)= -0.51833981E-01 E(CORR)= -199.66518139 Delta=-4.03D-06 + NORM(A)= 0.10367802D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 5.4869270D-06 conv= 1.00D-05. + RLE energy= -0.0518358928 + DE(Corr)= -0.51835902E-01 E(CORR)= -199.66518331 Delta=-1.92D-06 + NORM(A)= 0.10367804D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.6419191D-06 conv= 1.00D-05. + RLE energy= -0.0518358954 + DE(Corr)= -0.51835907E-01 E(CORR)= -199.66518331 Delta=-4.79D-09 + NORM(A)= 0.10367805D+01 + CI/CC converged in 10 iterations to DelEn=-4.79D-09 Conv= 1.00D-07 ErrA1= 1.64D-06 Conv= 1.00D-05 + Largest amplitude= 9.05D-02 + Time for triples= 39.94 seconds. + T4(CCSD)= -0.90610284D-03 + T5(CCSD)= 0.28717439D-04 + CCSD(T)= -0.19966606070D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 12:52:49 2019, MaxMem= 33554432 cpu: 44.4 + (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) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) + (T2G) (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (?A) + (A2U) (?A) (?A) (?A) (?A) (?A) (EG) (T2G) (T2G) + (EG) (T2G) (A1G) + The electronic state is 1-A1G. + Alpha occ. eigenvalues -- -49.03178 -3.76770 -2.28208 -2.28208 -2.28208 + Alpha occ. eigenvalues -- -0.25305 + Alpha virt. eigenvalues -- 0.03666 0.03666 0.03666 0.13875 0.18354 + Alpha virt. eigenvalues -- 0.18354 0.18354 0.32214 0.32214 0.32214 + Alpha virt. eigenvalues -- 0.32214 0.32214 0.71461 0.71461 0.71461 + Alpha virt. eigenvalues -- 0.96744 0.96744 0.96744 0.96744 0.96744 + Alpha virt. eigenvalues -- 0.96744 0.96744 0.97020 0.97020 0.97020 + Alpha virt. eigenvalues -- 0.97020 0.97020 1.04825 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O + Eigenvalues -- -49.03178 -3.76770 -2.28208 -2.28208 -2.28208 + 1 1 Mg 1S 1.00201 -0.25322 0.00000 0.00000 0.00000 + 2 2S -0.00772 1.02293 0.00000 0.00000 0.00000 + 3 3S 0.00065 -0.01092 0.00000 0.00000 0.00000 + 4 4S -0.00084 0.02116 0.00000 0.00000 0.00000 + 5 5S -0.00020 0.00277 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 1.00031 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 1.00031 + 8 6PZ 0.00000 0.00000 1.00031 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 -0.00402 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 -0.00402 + 11 7PZ 0.00000 0.00000 -0.00402 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00630 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00630 + 14 8PZ 0.00000 0.00000 0.00630 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 -0.00157 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 -0.00157 + 17 9PZ 0.00000 0.00000 -0.00157 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (A1G)--O (T1U)--V (T1U)--V (T1U)--V (A1G)--V + Eigenvalues -- -0.25305 0.03666 0.03666 0.03666 0.13875 + 1 1 Mg 1S 0.04884 0.00000 0.00000 0.00000 -0.04651 + 2 2S -0.20452 0.00000 0.00000 0.00000 -0.10096 + 3 3S 0.50130 0.00000 0.00000 0.00000 -1.41480 + 4 4S 0.25987 0.00000 0.00000 0.00000 -0.49052 + 5 5S 0.32592 0.00000 0.00000 0.00000 1.97100 + 6 6PX 0.00000 0.00000 0.00000 -0.09052 0.00000 + 7 6PY 0.00000 0.00000 -0.09052 0.00000 0.00000 + 8 6PZ 0.00000 -0.09052 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.12034 0.00000 + 10 7PY 0.00000 0.00000 0.12034 0.00000 0.00000 + 11 7PZ 0.00000 0.12034 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.01577 0.00000 + 13 8PY 0.00000 0.00000 0.01577 0.00000 0.00000 + 14 8PZ 0.00000 0.01577 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.94201 0.00000 + 16 9PY 0.00000 0.00000 0.94201 0.00000 0.00000 + 17 9PZ 0.00000 0.94201 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (T1U)--V (T1U)--V (T1U)--V (EG)--V (T2G)--V + Eigenvalues -- 0.18354 0.18354 0.18354 0.32214 0.32214 + 1 1 Mg 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX -0.15653 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 -0.15653 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 -0.15653 0.00000 0.00000 + 9 7PX -0.10729 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 -0.10729 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 -0.10729 0.00000 0.00000 + 12 8PX 1.62609 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 1.62609 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 1.62609 0.00000 0.00000 + 15 9PX -1.25480 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 -1.25480 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 -1.25480 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 1.09075 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 1.10403 + 21 10D+2 0.00000 0.00000 0.00000 0.17073 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 -0.14617 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 -0.14794 + 26 11D+2 0.00000 0.00000 0.00000 -0.02288 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (T2G)--V (T2G)--V (EG)--V (T1U)--V (T1U)--V + Eigenvalues -- 0.32214 0.32214 0.32214 0.71461 0.71461 + 1 1 Mg 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.29799 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.29799 + 9 7PX 0.00000 0.00000 0.00000 -1.84677 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 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2.17656 + 3 3S -0.00239 -0.00082 0.50284 + 4 4S 0.00086 -0.02992 0.20759 0.13596 + 5 5S 0.00067 -0.02303 0.28677 0.11605 0.21246 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 2.00126 + 7 6PY 0.00000 2.00126 + 8 6PZ 0.00000 0.00000 2.00126 + 9 7PX -0.00244 0.00000 0.00000 0.00003 + 10 7PY 0.00000 -0.00244 0.00000 0.00000 0.00003 + 11 7PZ 0.00000 0.00000 -0.00244 0.00000 0.00000 + 12 8PX 0.00197 0.00000 0.00000 -0.00004 0.00000 + 13 8PY 0.00000 0.00197 0.00000 0.00000 -0.00004 + 14 8PZ 0.00000 0.00000 0.00197 0.00000 0.00000 + 15 9PX -0.00017 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 -0.00017 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 -0.00017 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.00003 + 12 8PX 0.00000 0.00008 + 13 8PY 0.00000 0.00000 0.00008 + 14 8PZ -0.00004 0.00000 0.00000 0.00008 + 15 9PX 0.00000 -0.00001 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 -0.00001 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00000 + 17 9PZ 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 + 31 12F+2 0.00000 + 32 12F-2 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Mg 1S 1.99998 0.99999 0.99999 0.00000 + 2 2S 1.98256 0.99128 0.99128 0.00000 + 3 3S 0.99400 0.49700 0.49700 0.00000 + 4 4S 0.43054 0.21527 0.21527 0.00000 + 5 5S 0.59292 0.29646 0.29646 0.00000 + 6 6PX 2.00062 1.00031 1.00031 0.00000 + 7 6PY 2.00062 1.00031 1.00031 0.00000 + 8 6PZ 2.00062 1.00031 1.00031 0.00000 + 9 7PX -0.00244 -0.00122 -0.00122 0.00000 + 10 7PY -0.00244 -0.00122 -0.00122 0.00000 + 11 7PZ -0.00244 -0.00122 -0.00122 0.00000 + 12 8PX 0.00200 0.00100 0.00100 0.00000 + 13 8PY 0.00200 0.00100 0.00100 0.00000 + 14 8PZ 0.00200 0.00100 0.00100 0.00000 + 15 9PX -0.00017 -0.00009 -0.00009 0.00000 + 16 9PY -0.00017 -0.00009 -0.00009 0.00000 + 17 9PZ -0.00017 -0.00009 -0.00009 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00000 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Mg 12.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Mg 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Mg 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Mg 0.000000 0.000000 + Electronic spatial extent (au): = 29.6022 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -13.2720 YY= -13.2720 ZZ= -13.2720 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -41.6945 YYYY= -41.6945 ZZZZ= -41.6945 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -13.8982 XXZZ= -13.8982 YYZZ= -13.8982 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-4.790401253337D+02 KE= 1.996109435746D+02 + Symmetry AG KE= 1.531071979779D+02 + Symmetry B1G KE= 1.186416319546D-60 + Symmetry B2G KE= 1.250649612197D-60 + Symmetry B3G KE= 1.052658009238D-60 + Symmetry AU KE= 2.103764779431D-61 + Symmetry B1U KE= 1.550124853223D+01 + Symmetry B2U KE= 1.550124853223D+01 + Symmetry B3U KE= 1.550124853223D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -49.031780 67.274258 + 2 (A1G)--O -3.767703 8.743495 + 3 (T1U)--O -2.282076 7.750624 + 4 (T1U)--O -2.282076 7.750624 + 5 (T1U)--O -2.282076 7.750624 + 6 (A1G)--O -0.253047 0.535846 + 7 (T1U)--V 0.036659 0.158411 + 8 (T1U)--V 0.036659 0.158411 + 9 (T1U)--V 0.036659 0.158411 + 10 (A1G)--V 0.138747 0.378270 + 11 (T1U)--V 0.183536 0.441627 + 12 (T1U)--V 0.183536 0.441627 + 13 (T1U)--V 0.183536 0.441627 + 14 (EG)--V 0.322135 0.411398 + 15 (T2G)--V 0.322135 0.411398 + 16 (T2G)--V 0.322135 0.411398 + 17 (T2G)--V 0.322135 0.411398 + 18 (EG)--V 0.322135 0.411398 + 19 (T1U)--V 0.714614 1.801201 + 20 (T1U)--V 0.714614 1.801201 + 21 (T1U)--V 0.714614 1.801201 + 22 V 0.967435 1.134000 + 23 (A2U)--V 0.967435 1.134000 + 24 V 0.967435 1.134000 + 25 V 0.967435 1.134000 + 26 V 0.967435 1.134000 + 27 V 0.967435 1.134000 + 28 V 0.967435 1.134000 + 29 (EG)--V 0.970200 1.338313 + 30 (T2G)--V 0.970200 1.338313 + 31 (T2G)--V 0.970200 1.338313 + 32 (EG)--V 0.970200 1.338313 + 33 (T2G)--V 0.970200 1.338313 + 34 (A1G)--V 1.048253 3.802137 + Total kinetic energy from orbitals= 1.996109435746D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Mg(25) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Mg(25) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 12:52:50 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-pVTZ\Mg1\LOOS\27-Mar-2019\0\ + \#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\0, + 1\Mg\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-199.6133474\MP2=-199.65 + 51449\MP3=-199.6611644\PUHF=-199.6133474\PMP2-0=-199.6551449\MP4SDQ=-1 + 99.6636873\CCSD=-199.6651833\CCSD(T)=-199.6660607\RMSD=6.329e-09\PG=OH + [O(Mg1)]\\@ + + + SEE YOU NOW, + YOUR BAIT OF FALSEHOOD TAKES THIS CARP OF TRUTH. + AND THUS DO WE OF WISDOM AND OF REACH... + BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 + Job cpu time: 0 days 0 hours 0 minutes 49.2 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 12:52:50 2019. diff --git a/G09/Atoms/vtz/small_core/N.g09_zmat b/G09/Atoms/vtz/small_core/N.g09_zmat new file mode 100644 index 0000000..738dbeb --- /dev/null +++ b/G09/Atoms/vtz/small_core/N.g09_zmat @@ -0,0 +1,2 @@ +0,4 +N diff --git a/G09/Atoms/vtz/small_core/N.inp b/G09/Atoms/vtz/small_core/N.inp new file mode 100644 index 0000000..87135da --- /dev/null +++ b/G09/Atoms/vtz/small_core/N.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint + +G2 + +0,4 +N + + diff --git a/G09/Atoms/vtz/small_core/N.out b/G09/Atoms/vtz/small_core/N.out new file mode 100644 index 0000000..a1d6cdf --- /dev/null +++ b/G09/Atoms/vtz/small_core/N.out @@ -0,0 +1,1214 @@ + 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/41746/Gau-2416.inp" -scrdir="/mnt/beegfs/tmpdir/41746/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2417. + + 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-pVTZ pop=full gfprint + ------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=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 12:52:50 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 Wed Mar 27 12:52:50 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 + --------------------------------------------------------------------- + Stoichiometry N(4) + Framework group OH[O(N)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 12:52:50 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 26 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.1142000000D+05 0.5345638595D-03 + 0.1712000000D+04 0.4134356596D-02 + 0.3893000000D+03 0.2123353578D-01 + 0.1100000000D+03 0.8250062241D-01 + 0.3557000000D+02 0.2381388709D+00 + 0.1254000000D+02 0.4425515469D+00 + 0.4644000000D+01 0.3537574220D+00 + Atom N1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.3893000000D+03 -0.4898673501D-04 + 0.1100000000D+03 -0.1195273230D-02 + 0.3557000000D+02 -0.1034907144D-01 + 0.1254000000D+02 -0.6486801896D-01 + 0.4644000000D+01 -0.1715524774D+00 + 0.5118000000D+00 0.1072895678D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1293000000D+01 0.1000000000D+01 + Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.1787000000D+00 0.1000000000D+01 + Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.2663000000D+02 0.3980721230D-01 + 0.5948000000D+01 0.2490026605D+00 + 0.1742000000D+01 0.8104797267D+00 + Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.5550000000D+00 0.1000000000D+01 + Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.1725000000D+00 0.1000000000D+01 + Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.1654000000D+01 0.1000000000D+01 + Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 + 0.4690000000D+00 0.1000000000D+01 + Atom N1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000 + 0.1093000000D+01 0.1000000000D+01 + There are 10 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 2 symmetry adapted cartesian basis functions of B2G symmetry. + There are 2 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 6 symmetry adapted cartesian basis functions of B1U symmetry. + There are 6 symmetry adapted cartesian basis functions of B2U symmetry. + There are 6 symmetry adapted cartesian basis functions of B3U symmetry. + There are 8 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 2 symmetry adapted basis functions of B2G symmetry. + There are 2 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 5 symmetry adapted basis functions of B1U symmetry. + There are 5 symmetry adapted basis functions of B2U symmetry. + There are 5 symmetry adapted basis functions of B3U symmetry. + 30 basis functions, 52 primitive gaussians, 35 cartesian basis functions + 5 alpha electrons 2 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 12:52:51 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= 30 RedAO= T EigKep= 1.52D-01 NBF= 8 2 2 2 1 5 5 5 + NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 1 5 5 5 + Leave Link 302 at Wed Mar 27 12:52:51 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 12:52:51 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.72D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -54.1498026973485 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) + Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) + (T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) + (T2U) (T2U) (A2U) (EG) (EG) (T2G) (T2G) (T2G) + (A1G) + The electronic state of the initial guess is 4-A1G. + Leave Link 401 at Wed Mar 27 12:52:51 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=2086352. + IVT= 23185 IEndB= 23185 NGot= 33554432 MDV= 33498006 + LenX= 33498006 LenY= 33496340 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -54.3748124048610 + DIIS: error= 7.85D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -54.3748124048610 IErMin= 1 ErrMin= 7.85D-02 + ErrMax= 7.85D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-02 BMatP= 7.12D-02 + IDIUse=3 WtCom= 2.15D-01 WtEn= 7.85D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.764 Goal= None Shift= 0.000 + GapD= 0.764 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=6.63D-03 MaxDP=8.89D-02 OVMax= 9.42D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -54.3943573437794 Delta-E= -0.019544938918 Rises=F Damp=F + DIIS: error= 1.74D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -54.3943573437794 IErMin= 2 ErrMin= 1.74D-02 + ErrMax= 1.74D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-03 BMatP= 7.12D-02 + IDIUse=3 WtCom= 8.26D-01 WtEn= 1.74D-01 + Coeff-Com: 0.112D+00 0.888D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.928D-01 0.907D+00 + Gap= 0.729 Goal= None Shift= 0.000 + RMSDP=2.09D-03 MaxDP=2.68D-02 DE=-1.95D-02 OVMax= 3.59D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -54.3970022918178 Delta-E= -0.002644948038 Rises=F Damp=F + DIIS: error= 5.67D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -54.3970022918178 IErMin= 3 ErrMin= 5.67D-03 + ErrMax= 5.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-04 BMatP= 4.63D-03 + IDIUse=3 WtCom= 9.43D-01 WtEn= 5.67D-02 + Coeff-Com: -0.207D-01 0.233D+00 0.788D+00 + Coeff-En: 0.000D+00 0.857D-01 0.914D+00 + Coeff: -0.195D-01 0.224D+00 0.795D+00 + Gap= 0.741 Goal= None Shift= 0.000 + RMSDP=5.65D-04 MaxDP=7.41D-03 DE=-2.64D-03 OVMax= 9.30D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -54.3973577571811 Delta-E= -0.000355465363 Rises=F Damp=F + DIIS: error= 9.87D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -54.3973577571811 IErMin= 4 ErrMin= 9.87D-05 + ErrMax= 9.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 5.31D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.146D-03-0.606D-02-0.381D-02 0.101D+01 + Coeff: 0.146D-03-0.606D-02-0.381D-02 0.101D+01 + Gap= 0.741 Goal= None Shift= 0.000 + RMSDP=7.27D-06 MaxDP=9.83D-05 DE=-3.55D-04 OVMax= 1.39D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -54.3973578366504 Delta-E= -0.000000079469 Rises=F Damp=F + DIIS: error= 7.05D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -54.3973578366504 IErMin= 5 ErrMin= 7.05D-06 + ErrMax= 7.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.28D-10 BMatP= 1.30D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.163D-03-0.141D-02-0.725D-02-0.210D+00 0.122D+01 + Coeff: 0.163D-03-0.141D-02-0.725D-02-0.210D+00 0.122D+01 + Gap= 0.741 Goal= None Shift= 0.000 + RMSDP=1.12D-06 MaxDP=1.63D-05 DE=-7.95D-08 OVMax= 1.35D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -54.3973578375745 Delta-E= -0.000000000924 Rises=F Damp=F + DIIS: error= 3.88D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -54.3973578375745 IErMin= 6 ErrMin= 3.88D-07 + ErrMax= 3.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-12 BMatP= 9.28D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.499D-05 0.658D-04 0.198D-03 0.352D-02-0.462D-01 0.104D+01 + Coeff: -0.499D-05 0.658D-04 0.198D-03 0.352D-02-0.462D-01 0.104D+01 + Gap= 0.741 Goal= None Shift= 0.000 + RMSDP=3.21D-08 MaxDP=5.22D-07 DE=-9.24D-10 OVMax= 4.77D-07 + + Cycle 7 Pass 1 IDiag 1: + E= -54.3973578375755 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 3.21D-09 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -54.3973578375755 IErMin= 7 ErrMin= 3.21D-09 + ErrMax= 3.21D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-16 BMatP= 1.32D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.828D-07-0.140D-05-0.463D-05-0.247D-03 0.274D-02-0.563D-01 + Coeff-Com: 0.105D+01 + Coeff: 0.828D-07-0.140D-05-0.463D-05-0.247D-03 0.274D-02-0.563D-01 + Coeff: 0.105D+01 + Gap= 0.741 Goal= None Shift= 0.000 + RMSDP=6.04D-10 MaxDP=7.27D-09 DE=-9.73D-13 OVMax= 8.14D-09 + + SCF Done: E(ROHF) = -54.3973578376 A.U. after 7 cycles + NFock= 7 Conv=0.60D-09 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.5000 = 3.7500 S= 1.5000 + = 0.000000000000E+00 + KE= 5.439743060062D+01 PE=-1.283480569155D+02 EE= 1.955326847731D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 3.7500, after 3.7500 + Leave Link 502 at Wed Mar 27 12:52:52 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= 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 + Range of M.O.s used for correlation: 1 30 + NBasis= 30 NAE= 5 NBE= 2 NFC= 0 NFV= 0 + NROrb= 30 NOA= 5 NOB= 2 NVA= 25 NVB= 28 + Singles contribution to E2= -0.2151859347D-02 + Leave Link 801 at Wed Mar 27 12:52:52 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33319535 + LASXX= 7475 LTotXX= 7475 LenRXX= 7475 + LTotAB= 8854 MaxLAS= 94500 LenRXY= 94500 + NonZer= 107100 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 822871 + 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= 2 LenV= 33319535 + LASXX= 3317 LTotXX= 3317 LenRXX= 37800 + LTotAB= 2667 MaxLAS= 37800 LenRXY= 2667 + NonZer= 42840 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 761363 + 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 = 0.7074354635D-02 E2= -0.3104105935D-01 + alpha-beta T2 = 0.1805271150D-01 E2= -0.7578981067D-01 + beta-beta T2 = 0.1349549587D-04 E2= -0.2706161294D-03 + ANorm= 0.1013105185D+01 + E2 = -0.1092533455D+00 EUMP2 = -0.54506611183079D+02 + (S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01 + E(PUHF)= -0.54397357838D+02 E(PMP2)= -0.54506611183D+02 + Leave Link 804 at Wed Mar 27 12:52:53 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=2054083. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + MP4(R+Q)= 0.16518350D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.0573578D-02 conv= 1.00D-05. + RLE energy= -0.1073805658 + E3= -0.14630283D-01 EROMP3= -0.54521241467D+02 + E4(SDQ)= -0.13218781D-02 ROMP4(SDQ)= -0.54522563345D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.10734633 E(Corr)= -54.504704172 + NORM(A)= 0.10125099D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 8.6500521D-02 conv= 1.00D-05. + RLE energy= -0.1092784675 + DE(Corr)= -0.12169596 E(CORR)= -54.519053796 Delta=-1.43D-02 + NORM(A)= 0.10130882D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 7.7651250D-02 conv= 1.00D-05. + RLE energy= -0.1264361761 + DE(Corr)= -0.12203529 E(CORR)= -54.519393129 Delta=-3.39D-04 + NORM(A)= 0.10194573D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 6.4014967D-03 conv= 1.00D-05. + RLE energy= -0.1258779344 + DE(Corr)= -0.12529903 E(CORR)= -54.522656868 Delta=-3.26D-03 + NORM(A)= 0.10192847D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 3.8483066D-03 conv= 1.00D-05. + RLE energy= -0.1257327113 + DE(Corr)= -0.12524121 E(CORR)= -54.522599051 Delta= 5.78D-05 + NORM(A)= 0.10192243D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 3.1099975D-03 conv= 1.00D-05. + RLE energy= -0.1250930437 + DE(Corr)= -0.12521658 E(CORR)= -54.522574417 Delta= 2.46D-05 + NORM(A)= 0.10189559D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 3.7215540D-05 conv= 1.00D-05. + RLE energy= -0.1250985678 + DE(Corr)= -0.12509655 E(CORR)= -54.522454388 Delta= 1.20D-04 + NORM(A)= 0.10189585D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 9.9207142D-06 conv= 1.00D-05. + RLE energy= -0.1250974019 + DE(Corr)= -0.12509759 E(CORR)= -54.522455428 Delta=-1.04D-06 + NORM(A)= 0.10189581D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 1.3593344D-06 conv= 1.00D-05. + RLE energy= -0.1250973869 + DE(Corr)= -0.12509739 E(CORR)= -54.522455229 Delta= 1.99D-07 + NORM(A)= 0.10189581D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 32 + NAB= 10 NAA= 10 NBB= 1. + Norm of the A-vectors is 2.5926998D-07 conv= 1.00D-05. + RLE energy= -0.1250973818 + DE(Corr)= -0.12509738 E(CORR)= -54.522455221 Delta= 8.30D-09 + NORM(A)= 0.10189581D+01 + CI/CC converged in 10 iterations to DelEn= 8.30D-09 Conv= 1.00D-07 ErrA1= 2.59D-07 Conv= 1.00D-05 + Largest amplitude= 4.05D-02 + Time for triples= 28.69 seconds. + T4(CCSD)= -0.23988768D-02 + T5(CCSD)= -0.78954546D-05 + CCSD(T)= -0.54524861993D+02 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 12:53:59 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0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 10F-1 0.00000 + 27 10F+2 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 N 1S 1.96560 0.98280 0.98280 0.00000 + 2 2S 1.08773 0.54387 0.54387 0.00000 + 3 3S 0.24784 0.12392 0.12392 0.00000 + 4 4S 0.69882 0.34941 0.34941 0.00000 + 5 5PX 0.27476 0.27476 0.00000 0.27476 + 6 5PY 0.27476 0.27476 0.00000 0.27476 + 7 5PZ 0.27476 0.27476 0.00000 0.27476 + 8 6PX 0.47257 0.47257 0.00000 0.47257 + 9 6PY 0.47257 0.47257 0.00000 0.47257 + 10 6PZ 0.47257 0.47257 0.00000 0.47257 + 11 7PX 0.25268 0.25268 0.00000 0.25268 + 12 7PY 0.25268 0.25268 0.00000 0.25268 + 13 7PZ 0.25268 0.25268 0.00000 0.25268 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00000 0.00000 0.00000 0.00000 + 25 10F+1 0.00000 0.00000 0.00000 0.00000 + 26 10F-1 0.00000 0.00000 0.00000 0.00000 + 27 10F+2 0.00000 0.00000 0.00000 0.00000 + 28 10F-2 0.00000 0.00000 0.00000 0.00000 + 29 10F+3 0.00000 0.00000 0.00000 0.00000 + 30 10F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 N 7.000000 + Atomic-Atomic Spin Densities. + 1 + 1 N 3.000000 + Mulliken charges and spin densities: + 1 2 + 1 N 0.000000 3.000000 + Sum of Mulliken charges = 0.00000 3.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.000000 3.000000 + Electronic spatial extent (au): = 12.0096 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -5.3844 YY= -5.3844 ZZ= -5.3844 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4.5967 YYYY= -4.5967 ZZZZ= -4.5967 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.5322 XXZZ= -1.5322 YYZZ= -1.5322 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-1.283480569598D+02 KE= 5.439743060062D+01 + Symmetry AG KE= 4.877116177686D+01 + Symmetry B1G KE= 1.370756084595D-61 + Symmetry B2G KE= 1.697143886998D-61 + Symmetry B3G KE= 1.334454850844D-61 + Symmetry AU KE= 1.775522061268D-61 + Symmetry B1U KE= 1.875422941254D+00 + Symmetry B2U KE= 1.875422941254D+00 + Symmetry B3U KE= 1.875422941254D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -15.671423 22.154738 + 2 (A1G)--O -1.150434 2.230843 + 3 (T1U)--O -0.566291 1.875423 + 4 (T1U)--O -0.566291 1.875423 + 5 (T1U)--O -0.566291 1.875423 + 6 (T1U)--V 0.585315 1.350848 + 7 (T1U)--V 0.585315 1.350848 + 8 (T1U)--V 0.585315 1.350848 + 9 (A1G)--V 0.665708 1.912193 + 10 (EG)--V 1.189193 1.623133 + 11 (EG)--V 1.189193 1.623133 + 12 (T2G)--V 1.189193 1.623133 + 13 (T2G)--V 1.189193 1.623133 + 14 (T2G)--V 1.189193 1.623133 + 15 (T1U)--V 3.168789 7.272006 + 16 (T1U)--V 3.168789 7.272006 + 17 (T1U)--V 3.168789 7.272006 + 18 V 4.182972 4.918500 + 19 V 4.182972 4.918500 + 20 (A2U)--V 4.182972 4.918500 + 21 V 4.182972 4.918500 + 22 V 4.182972 4.918500 + 23 V 4.182972 4.918500 + 24 V 4.182972 4.918500 + 25 (EG)--V 4.755573 6.666790 + 26 (T2G)--V 4.755573 6.666790 + 27 (T2G)--V 4.755573 6.666790 + 28 (T2G)--V 4.755573 6.666790 + 29 (EG)--V 4.755573 6.666790 + 30 (A1G)--V 5.656575 18.389394 + Total kinetic energy from orbitals= 6.002369942438D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 12:53:59 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-pVTZ\N1(4)\LOOS\27-Mar-2019\ + 0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\ + 0,4\N\\Version=ES64L-G09RevD.01\State=4-A1G\HF=-54.3973578\MP2=-54.506 + 6112\MP3=-54.5212415\PUHF=-54.3973578\PMP2-0=-54.5066112\MP4SDQ=-54.52 + 25633\CCSD=-54.5224552\CCSD(T)=-54.524862\RMSD=6.042e-10\PG=OH [O(N1)] + \\@ + + + CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. + NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. + THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, + AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. + + -- JOHN MUIR + Job cpu time: 0 days 0 hours 0 minutes 36.6 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 12:53:59 2019. diff --git a/G09/Atoms/vtz/small_core/Na.g09_zmat b/G09/Atoms/vtz/small_core/Na.g09_zmat new file mode 100644 index 0000000..5da4012 --- /dev/null +++ b/G09/Atoms/vtz/small_core/Na.g09_zmat @@ -0,0 +1,2 @@ +0,2 +Na diff --git a/G09/Atoms/vtz/small_core/Na.inp b/G09/Atoms/vtz/small_core/Na.inp new file mode 100644 index 0000000..47e53e8 --- /dev/null +++ b/G09/Atoms/vtz/small_core/Na.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint + +G2 + +0,2 +Na + + diff --git a/G09/Atoms/vtz/small_core/Na.out b/G09/Atoms/vtz/small_core/Na.out new file mode 100644 index 0000000..71548fe --- /dev/null +++ b/G09/Atoms/vtz/small_core/Na.out @@ -0,0 +1,1446 @@ + 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/41746/Gau-2420.inp" -scrdir="/mnt/beegfs/tmpdir/41746/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2421. + + 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-pVTZ pop=full gfprint + ------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=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 12:54:00 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Na + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 23 + AtmWgt= 22.9897697 + NucSpn= 3 + AtZEff= 0.0000000 + NQMom= 10.4000000 + NMagM= 2.2175200 + AtZNuc= 11.0000000 + Leave Link 101 at Wed Mar 27 12:54:00 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 11 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Na(2) + Framework group OH[O(Na)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 12:54:00 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 13 primitive shells out of 65 were deleted. + AO basis set (Overlap normalization): + Atom Na1 Shell 1 S 12 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.4230000000D+06 0.1806633663D-04 + 0.6334000000D+05 0.1404653610D-03 + 0.1441000000D+05 0.7386234306D-03 + 0.4077000000D+04 0.3112606613D-02 + 0.1328000000D+04 0.1121093439D-01 + 0.4786000000D+03 0.3529193050D-01 + 0.1862000000D+03 0.9601527433D-01 + 0.7692000000D+02 0.2137976842D+00 + 0.3332000000D+02 0.3488089869D+00 + 0.1500000000D+02 0.3247361511D+00 + 0.6869000000D+01 0.1126787738D+00 + 0.2683000000D+01 0.6708051710D-02 + Atom Na1 Shell 2 S 10 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.1441000000D+05 0.1412362109D-05 + 0.1328000000D+04 -0.1329351083D-05 + 0.4786000000D+03 -0.2421566066D-03 + 0.1862000000D+03 -0.1498404072D-02 + 0.7692000000D+02 -0.9903755099D-02 + 0.3332000000D+02 -0.3757682336D-01 + 0.1500000000D+02 -0.1008063813D+00 + 0.6869000000D+01 -0.1978746630D-01 + 0.2683000000D+01 0.4137681560D+00 + 0.1109000000D+01 0.6841266772D+00 + Atom Na1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1328000000D+04 0.3268366361D-05 + 0.4786000000D+03 -0.8866438771D-05 + 0.7692000000D+02 -0.2997176206D-03 + 0.3332000000D+02 -0.5982616368D-03 + 0.1500000000D+02 -0.2569340336D-02 + 0.6869000000D+01 0.9374788683D-03 + 0.2683000000D+01 -0.1634511811D-02 + 0.1109000000D+01 -0.2472541237D-01 + 0.6015000000D-01 0.1007247249D+01 + Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.4540000000D+00 0.1000000000D+01 + Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.2382000000D-01 0.1000000000D+01 + Atom Na1 Shell 6 P 7 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.2433000000D+03 0.2245300678D-02 + 0.5739000000D+02 0.1741063875D-01 + 0.1810000000D+02 0.7746117816D-01 + 0.6575000000D+01 0.2192470596D+00 + 0.2521000000D+01 0.3787666021D+00 + 0.9607000000D+00 0.3952199963D+00 + 0.3512000000D+00 0.1605649911D+00 + Atom Na1 Shell 7 P 7 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.5739000000D+02 -0.1016218231D-03 + 0.1810000000D+02 -0.4568732466D-03 + 0.6575000000D+01 -0.4473652440D-02 + 0.2521000000D+01 -0.5107454228D-02 + 0.9607000000D+00 -0.3275057616D-01 + 0.3512000000D+00 -0.1846024484D-01 + 0.9827000000D-01 0.1019243986D+01 + Atom Na1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.3734000000D-01 0.1000000000D+01 + Atom Na1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.1500000000D-01 0.1000000000D+01 + Atom Na1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.1367000000D+00 0.1000000000D+01 + Atom Na1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.6360000000D-01 0.1000000000D+01 + Atom Na1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.000000000000 + 0.1397000000D+00 0.1000000000D+01 + There are 11 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 2 symmetry adapted cartesian basis functions of B2G symmetry. + There are 2 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 7 symmetry adapted cartesian basis functions of B1U symmetry. + There are 7 symmetry adapted cartesian basis functions of B2U symmetry. + There are 7 symmetry adapted cartesian basis functions of B3U symmetry. + There are 9 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 2 symmetry adapted basis functions of B2G symmetry. + There are 2 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 6 symmetry adapted basis functions of B1U symmetry. + There are 6 symmetry adapted basis functions of B2U symmetry. + There are 6 symmetry adapted basis functions of B3U symmetry. + 34 basis functions, 103 primitive gaussians, 39 cartesian basis functions + 6 alpha electrons 5 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 12:54:00 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= 34 RedAO= T EigKep= 2.32D-01 NBF= 9 2 2 2 1 6 6 6 + NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 1 6 6 6 + Leave Link 302 at Wed Mar 27 12:54:00 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 12:54:01 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.50D-02 ExpMax= 4.23D+05 ExpMxC= 1.33D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -161.634007147260 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) + Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G) + (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) + (T1U) (T1U) (T1U) (A1G) + The electronic state of the initial guess is 2-A1G. + Leave Link 401 at Wed Mar 27 12:54:01 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=2184767. + IVT= 24221 IEndB= 24221 NGot= 33554432 MDV= 33477488 + LenX= 33477488 LenY= 33475526 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -161.846966058190 + DIIS: error= 6.00D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -161.846966058190 IErMin= 1 ErrMin= 6.00D-02 + ErrMax= 6.00D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-02 BMatP= 3.08D-02 + IDIUse=3 WtCom= 4.00D-01 WtEn= 6.00D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.090 Goal= None Shift= 0.000 + GapD= 0.090 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. + Damping current iteration by 2.50D-01 + RMSDP=3.83D-03 MaxDP=5.95D-02 OVMax= 2.20D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -161.849706354551 Delta-E= -0.002740296362 Rises=F Damp=T + DIIS: error= 4.48D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -161.849706354551 IErMin= 2 ErrMin= 4.48D-02 + ErrMax= 4.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-02 BMatP= 3.08D-02 + IDIUse=3 WtCom= 5.52D-01 WtEn= 4.48D-01 + Coeff-Com: -0.295D+01 0.395D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.163D+01 0.263D+01 + Gap= 0.073 Goal= None Shift= 0.000 + RMSDP=2.79D-03 MaxDP=4.39D-02 DE=-2.74D-03 OVMax= 4.96D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -161.857945600143 Delta-E= -0.008239245592 Rises=F Damp=F + DIIS: error= 1.84D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -161.857945600143 IErMin= 3 ErrMin= 1.84D-03 + ErrMax= 1.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-05 BMatP= 1.72D-02 + IDIUse=3 WtCom= 9.82D-01 WtEn= 1.84D-02 + Coeff-Com: -0.263D+01 0.352D+01 0.107D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.258D+01 0.346D+01 0.124D+00 + Gap= 0.073 Goal= None Shift= 0.000 + RMSDP=1.12D-04 MaxDP=3.15D-03 DE=-8.24D-03 OVMax= 1.59D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -161.857957056628 Delta-E= -0.000011456485 Rises=F Damp=F + DIIS: error= 1.54D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -161.857957056628 IErMin= 4 ErrMin= 1.54D-03 + ErrMax= 1.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-05 BMatP= 2.98D-05 + IDIUse=3 WtCom= 9.85D-01 WtEn= 1.54D-02 + Coeff-Com: -0.188D+01 0.250D+01-0.247D+01 0.285D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.185D+01 0.246D+01-0.243D+01 0.282D+01 + Gap= 0.073 Goal= None Shift= 0.000 + RMSDP=2.35D-04 MaxDP=8.60D-03 DE=-1.15D-05 OVMax= 3.65D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -161.857976583823 Delta-E= -0.000019527195 Rises=F Damp=F + DIIS: error= 1.03D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -161.857976583823 IErMin= 5 ErrMin= 1.03D-03 + ErrMax= 1.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-06 BMatP= 1.82D-05 + IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02 + Coeff-Com: -0.820D+00 0.110D+01-0.101D+01-0.171D+00 0.190D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.812D+00 0.108D+01-0.996D+00-0.170D+00 0.189D+01 + Gap= 0.073 Goal= None Shift= 0.000 + RMSDP=3.19D-04 MaxDP=1.16D-02 DE=-1.95D-05 OVMax= 4.93D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -161.857992082198 Delta-E= -0.000015498374 Rises=F Damp=F + DIIS: error= 4.55D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -161.857992082198 IErMin= 6 ErrMin= 4.55D-04 + ErrMax= 4.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-06 BMatP= 8.51D-06 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.55D-03 + Coeff-Com: -0.502D-01 0.667D-01-0.625D-01 0.304D+00-0.120D+01 0.194D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.500D-01 0.664D-01-0.622D-01 0.303D+00-0.119D+01 0.194D+01 + Gap= 0.073 Goal= None Shift= 0.000 + RMSDP=2.41D-04 MaxDP=8.75D-03 DE=-1.55D-05 OVMax= 3.75D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -161.857995924015 Delta-E= -0.000003841818 Rises=F Damp=F + DIIS: error= 2.77D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -161.857995924015 IErMin= 7 ErrMin= 2.77D-05 + ErrMax= 2.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-09 BMatP= 1.68D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.671D-04 0.940D-04 0.639D-03 0.331D-03-0.184D-03-0.683D-01 + Coeff-Com: 0.107D+01 + Coeff: -0.671D-04 0.940D-04 0.639D-03 0.331D-03-0.184D-03-0.683D-01 + Coeff: 0.107D+01 + Gap= 0.073 Goal= None Shift= 0.000 + RMSDP=1.61D-05 MaxDP=5.85D-04 DE=-3.84D-06 OVMax= 2.51D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -161.857995938574 Delta-E= -0.000000014558 Rises=F Damp=F + DIIS: error= 8.77D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -161.857995938574 IErMin= 8 ErrMin= 8.77D-08 + ErrMax= 8.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-14 BMatP= 6.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.595D-03 0.791D-03-0.683D-03 0.227D-02-0.780D-02 0.189D-01 + Coeff-Com: -0.104D+00 0.109D+01 + Coeff: -0.595D-03 0.791D-03-0.683D-03 0.227D-02-0.780D-02 0.189D-01 + Coeff: -0.104D+00 0.109D+01 + Gap= 0.073 Goal= None Shift= 0.000 + RMSDP=8.89D-08 MaxDP=3.08D-06 DE=-1.46D-08 OVMax= 1.43D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -161.857995938572 Delta-E= 0.000000000002 Rises=F Damp=F + DIIS: error= 3.24D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 8 EnMin= -161.857995938574 IErMin= 8 ErrMin= 8.77D-08 + ErrMax= 3.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-13 BMatP= 9.45D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.854D-05-0.112D-04 0.952D-06-0.157D-03 0.700D-03-0.212D-02 + Coeff-Com: 0.466D-02-0.954D-01 0.109D+01 + Coeff: 0.854D-05-0.112D-04 0.952D-06-0.157D-03 0.700D-03-0.212D-02 + Coeff: 0.466D-02-0.954D-01 0.109D+01 + Gap= 0.073 Goal= None Shift= 0.000 + RMSDP=1.87D-07 MaxDP=6.75D-06 DE= 1.53D-12 OVMax= 2.90D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -161.857995938574 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 4.52D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -161.857995938574 IErMin=10 ErrMin= 4.52D-09 + ErrMax= 4.52D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-16 BMatP= 9.45D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.722D-06 0.946D-06-0.441D-06 0.143D-04-0.641D-04 0.188D-03 + Coeff-Com: -0.637D-03 0.784D-02-0.573D-01 0.105D+01 + Coeff: -0.722D-06 0.946D-06-0.441D-06 0.143D-04-0.641D-04 0.188D-03 + Coeff: -0.637D-03 0.784D-02-0.573D-01 0.105D+01 + Gap= 0.073 Goal= None Shift= 0.000 + RMSDP=2.70D-09 MaxDP=9.73D-08 DE=-2.07D-12 OVMax= 4.21D-08 + + SCF Done: E(ROHF) = -161.857995939 A.U. after 10 cycles + NFock= 10 Conv=0.27D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 1.618558180626D+02 PE=-3.897293233921D+02 EE= 6.601550939084D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Wed Mar 27 12:54:02 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= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 1.50D-02 ExpMax= 4.23D+05 ExpMxC= 1.33D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.85D-05 + Largest core mixing into a valence orbital is 1.38D-05 + Largest valence mixing into a core orbital is 2.84D-05 + Largest core mixing into a valence orbital is 1.36D-05 + Range of M.O.s used for correlation: 2 34 + NBasis= 34 NAE= 6 NBE= 5 NFC= 1 NFV= 0 + NROrb= 33 NOA= 5 NOB= 4 NVA= 28 NVB= 29 + Singles contribution to E2= -0.3156791191D-04 + Leave Link 801 at Wed Mar 27 12:54:02 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33288488 + LASXX= 10145 LTotXX= 10145 LenRXX= 10145 + LTotAB= 11809 MaxLAS= 128700 LenRXY= 128700 + NonZer= 143055 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 859741 + 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= 33288488 + LASXX= 8271 LTotXX= 8271 LenRXX= 102960 + LTotAB= 6812 MaxLAS= 102960 LenRXY= 6812 + NonZer= 114444 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 830668 + 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 = 0.4090055536D-03 E2= -0.1548591684D-02 + alpha-beta T2 = 0.1580034032D-02 E2= -0.8107542730D-02 + beta-beta T2 = 0.1944679191D-03 E2= -0.9491751594D-03 + ANorm= 0.1001099676D+01 + E2 = -0.1063687749D-01 EUMP2 = -0.16186863281606D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.16185799594D+03 E(PMP2)= -0.16186863282D+03 + Leave Link 804 at Wed Mar 27 12:54:04 2019, MaxMem= 33554432 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2123824. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + MP4(R+Q)= 0.55572586D-03 + Maximum subspace dimension= 5 + Norm of the A-vectors is 3.0097015D-04 conv= 1.00D-05. + RLE energy= -0.0106349828 + E3= -0.55369652D-03 EROMP3= -0.16186918651D+03 + E4(SDQ)= -0.35501420D-03 ROMP4(SDQ)= -0.16186954153D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.10634982E-01 E(Corr)= -161.86863092 + NORM(A)= 0.10010993D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.0263904D-02 conv= 1.00D-05. + RLE energy= -0.0106424607 + DE(Corr)= -0.11178385E-01 E(CORR)= -161.86917432 Delta=-5.43D-04 + NORM(A)= 0.10011008D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 2.9892652D-02 conv= 1.00D-05. + RLE energy= -0.0105434772 + DE(Corr)= -0.11182969E-01 E(CORR)= -161.86917891 Delta=-4.58D-06 + NORM(A)= 0.10010796D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.3066543D-02 conv= 1.00D-05. + RLE energy= -0.0113926734 + DE(Corr)= -0.11140434E-01 E(CORR)= -161.86913637 Delta= 4.25D-05 + NORM(A)= 0.10013619D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 6.2168841D-03 conv= 1.00D-05. + RLE energy= -0.0112214424 + DE(Corr)= -0.11504544E-01 E(CORR)= -161.86950048 Delta=-3.64D-04 + NORM(A)= 0.10012885D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.1787621D-02 conv= 1.00D-05. + RLE energy= -0.0115902026 + DE(Corr)= -0.11429947E-01 E(CORR)= -161.86942589 Delta= 7.46D-05 + NORM(A)= 0.10014649D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 5.4041229D-05 conv= 1.00D-05. + RLE energy= -0.0115900998 + DE(Corr)= -0.11590423E-01 E(CORR)= -161.86958636 Delta=-1.60D-04 + NORM(A)= 0.10014646D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 7.0544865D-06 conv= 1.00D-05. + RLE energy= -0.0115900896 + DE(Corr)= -0.11590103E-01 E(CORR)= -161.86958604 Delta= 3.19D-07 + NORM(A)= 0.10014646D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.4606211D-06 conv= 1.00D-05. + RLE energy= -0.0115900904 + DE(Corr)= -0.11590087E-01 E(CORR)= -161.86958603 Delta= 1.67D-08 + NORM(A)= 0.10014646D+01 + CI/CC converged in 9 iterations to DelEn= 1.67D-08 Conv= 1.00D-07 ErrA1= 1.46D-06 Conv= 1.00D-05 + Largest amplitude= 1.30D-02 + Time for triples= 27.35 seconds. + T4(CCSD)= -0.24806000D-03 + T5(CCSD)= 0.20095062D-04 + CCSD(T)= -0.16186981399D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 12:55:22 2019, MaxMem= 33554432 cpu: 32.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) + Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (EG) + (T2G) (T2G) (EG) (T2G) (T1U) (T1U) (T1U) (EG) + (T2G) (T2G) (T2G) (EG) (?A) (?A) (?A) (?A) (?A) + (A2U) (?A) (A1G) + The electronic state is 2-A1G. + Alpha occ. eigenvalues -- -40.48014 -2.80071 -1.51972 -1.51972 -1.51972 + Alpha occ. eigenvalues -- -0.18212 + Alpha virt. eigenvalues -- 0.01845 0.01845 0.01845 0.08260 0.08260 + Alpha virt. eigenvalues -- 0.08260 0.10374 0.17013 0.17013 0.17013 + Alpha virt. eigenvalues -- 0.17013 0.17013 0.31500 0.31500 0.31500 + Alpha virt. eigenvalues -- 0.52377 0.52377 0.52377 0.52377 0.52377 + Alpha virt. eigenvalues -- 0.56368 0.56368 0.56368 0.56368 0.56368 + Alpha virt. eigenvalues -- 0.56368 0.56368 1.71655 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O + Eigenvalues -- -40.48014 -2.80071 -1.51972 -1.51972 -1.51972 + 1 1 Na 1S 0.99975 -0.24542 0.00000 0.00000 0.00000 + 2 2S 0.00088 0.82071 0.00000 0.00000 0.00000 + 3 3S -0.00001 0.00406 0.00000 0.00000 0.00000 + 4 4S 0.00021 0.24520 0.00000 0.00000 0.00000 + 5 5S 0.00000 -0.00128 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.99939 + 7 6PY 0.00000 0.00000 0.00000 0.99939 0.00000 + 8 6PZ 0.00000 0.00000 0.99939 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00229 + 10 7PY 0.00000 0.00000 0.00000 0.00229 0.00000 + 11 7PZ 0.00000 0.00000 0.00229 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00200 + 13 8PY 0.00000 0.00000 0.00000 0.00200 0.00000 + 14 8PZ 0.00000 0.00000 0.00200 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 -0.00078 + 16 9PY 0.00000 0.00000 0.00000 -0.00078 0.00000 + 17 9PZ 0.00000 0.00000 -0.00078 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (A1G)--O (T1U)--V (T1U)--V (T1U)--V (T1U)--V + Eigenvalues -- -0.18212 0.01845 0.01845 0.01845 0.08260 + 1 1 Na 1S 0.03684 0.00000 0.00000 0.00000 0.00000 + 2 2S -0.14672 0.00000 0.00000 0.00000 0.00000 + 3 3S 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0.00000 1.19463 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + (T2G)--V (EG)--V (T2G)--V (T1U)--V (T1U)--V + Eigenvalues -- 0.17013 0.17013 0.17013 0.31500 0.31500 + 1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.20678 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.20678 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 -1.82006 0.00000 + 10 7PY 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population analysis: + 1 2 3 4 5 + 1 1 Na 1S 2.12082 + 2 2S -0.10154 1.36865 + 3 3S 0.00056 -0.01988 0.38715 + 4 4S -0.02017 0.34272 -0.04810 0.14549 + 5 5S 0.00034 -0.00969 0.25371 -0.02186 0.22574 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + 6 6PX 1.99754 + 7 6PY 0.00000 1.99754 + 8 6PZ 0.00000 0.00000 1.99754 + 9 7PX 0.00090 0.00000 0.00000 0.00001 + 10 7PY 0.00000 0.00090 0.00000 0.00000 0.00001 + 11 7PZ 0.00000 0.00000 0.00090 0.00000 0.00000 + 12 8PX 0.00036 0.00000 0.00000 0.00001 0.00000 + 13 8PY 0.00000 0.00036 0.00000 0.00000 0.00001 + 14 8PZ 0.00000 0.00000 0.00036 0.00000 0.00000 + 15 9PX -0.00005 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 -0.00005 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 -0.00005 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.00001 + 12 8PX 0.00000 0.00001 + 13 8PY 0.00000 0.00000 0.00001 + 14 8PZ 0.00001 0.00000 0.00000 0.00001 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.00000 + 17 9PZ 0.00000 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00000 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 + 31 12F+2 0.00000 + 32 12F-2 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Na 1S 1.99999 1.00000 1.00000 0.00000 + 2 2S 1.58026 0.79417 0.78608 0.00809 + 3 3S 0.57344 0.57217 0.00126 0.57091 + 4 4S 0.39808 0.18520 0.21289 -0.02769 + 5 5S 0.44823 0.44846 -0.00023 0.44869 + 6 6PX 1.99876 0.99938 0.99938 0.00000 + 7 6PY 1.99876 0.99938 0.99938 0.00000 + 8 6PZ 1.99876 0.99938 0.99938 0.00000 + 9 7PX 0.00092 0.00046 0.00046 0.00000 + 10 7PY 0.00092 0.00046 0.00046 0.00000 + 11 7PZ 0.00092 0.00046 0.00046 0.00000 + 12 8PX 0.00037 0.00019 0.00019 0.00000 + 13 8PY 0.00037 0.00019 0.00019 0.00000 + 14 8PZ 0.00037 0.00019 0.00019 0.00000 + 15 9PX -0.00005 -0.00003 -0.00003 0.00000 + 16 9PY -0.00005 -0.00003 -0.00003 0.00000 + 17 9PZ -0.00005 -0.00003 -0.00003 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00000 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Na 11.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Na 1.000000 + Mulliken charges and spin densities: + 1 2 + 1 Na 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 Na 0.000000 1.000000 + Electronic spatial extent (au): = 27.1350 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -12.1658 YY= -12.1658 ZZ= -12.1658 + 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= -56.9150 YYYY= -56.9150 ZZZZ= -56.9150 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -18.9717 XXZZ= -18.9717 YYZZ= -18.9717 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-3.897293234563D+02 KE= 1.618558180626D+02 + Symmetry AG KE= 1.265036110235D+02 + Symmetry B1G KE= 4.452656676842D-61 + Symmetry B2G KE= 4.572805344500D-61 + Symmetry B3G KE= 4.644580776401D-61 + Symmetry AU KE= 1.731723622738D-61 + Symmetry B1U KE= 1.178406901305D+01 + Symmetry B2U KE= 1.178406901305D+01 + Symmetry B3U KE= 1.178406901305D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -40.480139 56.275104 + 2 (A1G)--O -2.800714 6.842939 + 3 (T1U)--O -1.519720 5.892035 + 4 (T1U)--O -1.519720 5.892035 + 5 (T1U)--O -1.519720 5.892035 + 6 (A1G)--O -0.182116 0.267525 + 7 (T1U)--V 0.018454 0.050113 + 8 (T1U)--V 0.018454 0.050113 + 9 (T1U)--V 0.018454 0.050113 + 10 (T1U)--V 0.082596 0.171039 + 11 (T1U)--V 0.082596 0.171039 + 12 (T1U)--V 0.082596 0.171039 + 13 (A1G)--V 0.103740 0.317323 + 14 (EG)--V 0.170133 0.200430 + 15 (T2G)--V 0.170133 0.200430 + 16 (T2G)--V 0.170133 0.200430 + 17 (EG)--V 0.170133 0.200430 + 18 (T2G)--V 0.170133 0.200430 + 19 (T1U)--V 0.314999 0.711505 + 20 (T1U)--V 0.314999 0.711505 + 21 (T1U)--V 0.314999 0.711505 + 22 (EG)--V 0.523771 0.644453 + 23 (T2G)--V 0.523771 0.644453 + 24 (T2G)--V 0.523771 0.644453 + 25 (T2G)--V 0.523771 0.644453 + 26 (EG)--V 0.523771 0.644453 + 27 V 0.563678 0.628650 + 28 V 0.563678 0.628650 + 29 V 0.563678 0.628650 + 30 V 0.563678 0.628650 + 31 V 0.563678 0.628650 + 32 (A2U)--V 0.563678 0.628650 + 33 V 0.563678 0.628650 + 34 (A1G)--V 1.716545 5.909011 + Total kinetic energy from orbitals= 1.621233429927D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Na(23) 0.52503 621.12081 221.63134 207.18360 + -------------------------------------------------------- + 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 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 12:55:22 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-pVTZ\Na1(2)\LOOS\27-Mar-2019 + \0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\ + \0,2\Na\\Version=ES64L-G09RevD.01\State=2-A1G\HF=-161.8579959\MP2=-161 + .8686328\MP3=-161.8691865\PUHF=-161.8579959\PMP2-0=-161.8686328\MP4SDQ + =-161.8695415\CCSD=-161.869586\CCSD(T)=-161.869814\RMSD=2.697e-09\PG=O + H [O(Na1)]\\@ + + + LAW OF COMPENSATION: + NO CALCULATION IS EVER A COMPLETE FAILURE; IT + CAN ALWAYS SERVE AS A BAD EXAMPLE. + + -- ANON + Job cpu time: 0 days 0 hours 0 minutes 36.5 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 12:55:23 2019. diff --git a/G09/Atoms/vtz/small_core/O.g09_zmat b/G09/Atoms/vtz/small_core/O.g09_zmat new file mode 100644 index 0000000..3386c80 --- /dev/null +++ b/G09/Atoms/vtz/small_core/O.g09_zmat @@ -0,0 +1,2 @@ +0,3 +O diff --git a/G09/Atoms/vtz/small_core/O.inp b/G09/Atoms/vtz/small_core/O.inp new file mode 100644 index 0000000..979489c --- /dev/null +++ b/G09/Atoms/vtz/small_core/O.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint + +G2 + +0,3 +O + + diff --git a/G09/Atoms/vtz/small_core/O.out b/G09/Atoms/vtz/small_core/O.out new file mode 100644 index 0000000..2e6ebed --- /dev/null +++ b/G09/Atoms/vtz/small_core/O.out @@ -0,0 +1,1243 @@ + 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/41746/Gau-2426.inp" -scrdir="/mnt/beegfs/tmpdir/41746/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2427. + + 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-pVTZ pop=full gfprint + ------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=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 12:55:23 2019, MaxMem= 0 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + O + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 16 + AtmWgt= 15.9949146 + NucSpn= 0 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 0.0000000 + AtZNuc= 8.0000000 + Leave Link 101 at Wed Mar 27 12:55:23 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry O(3) + Framework group OH[O(O)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 12:55:23 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 26 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.1533000000D+05 0.5198089434D-03 + 0.2299000000D+04 0.4020256215D-02 + 0.5224000000D+03 0.2071282673D-01 + 0.1473000000D+03 0.8101055358D-01 + 0.4755000000D+02 0.2359629851D+00 + 0.1676000000D+02 0.4426534455D+00 + 0.6207000000D+01 0.3570644227D+00 + Atom O1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.5224000000D+03 -0.4421150084D-04 + 0.1473000000D+03 -0.1225910413D-02 + 0.4755000000D+02 -0.1055177248D-01 + 0.1676000000D+02 -0.6744526326D-01 + 0.6207000000D+01 -0.1711986073D+00 + 0.6882000000D+00 0.1073298561D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1752000000D+01 0.1000000000D+01 + Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.2384000000D+00 0.1000000000D+01 + Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.3446000000D+02 0.4116348957D-01 + 0.7749000000D+01 0.2577628359D+00 + 0.2280000000D+01 0.8024192744D+00 + Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.7156000000D+00 0.1000000000D+01 + Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.2140000000D+00 0.1000000000D+01 + Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.2314000000D+01 0.1000000000D+01 + Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 + 0.6450000000D+00 0.1000000000D+01 + Atom O1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000 + 0.1428000000D+01 0.1000000000D+01 + There are 10 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 2 symmetry adapted cartesian basis functions of B2G symmetry. + There are 2 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 6 symmetry adapted cartesian basis functions of B1U symmetry. + There are 6 symmetry adapted cartesian basis functions of B2U symmetry. + There are 6 symmetry adapted cartesian basis functions of B3U symmetry. + There are 8 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 2 symmetry adapted basis functions of B2G symmetry. + There are 2 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 5 symmetry adapted basis functions of B1U symmetry. + There are 5 symmetry adapted basis functions of B2U symmetry. + There are 5 symmetry adapted basis functions of B3U symmetry. + 30 basis functions, 52 primitive gaussians, 35 cartesian basis functions + 5 alpha electrons 3 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 12:55:23 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 30 RedAO= T EigKep= 1.54D-01 NBF= 8 2 2 2 1 5 5 5 + NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 1 5 5 5 + Leave Link 302 at Wed Mar 27 12:55:24 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 12:55:24 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.14D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -74.6180132495559 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) + Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) + (T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A2U) + (T2U) (T2U) (T2U) (EG) (EG) (T2G) (T2G) (T2G) + (A1G) + Leave Link 401 at Wed Mar 27 12:55:24 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2086352. + IVT= 23185 IEndB= 23185 NGot= 33554432 MDV= 33498006 + LenX= 33498006 LenY= 33496340 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -74.7907976193837 + DIIS: error= 8.19D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -74.7907976193837 IErMin= 1 ErrMin= 8.19D-02 + ErrMax= 8.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-02 BMatP= 7.72D-02 + IDIUse=3 WtCom= 1.81D-01 WtEn= 8.19D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.933 Goal= None Shift= 0.000 + GapD= 0.933 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.11D-03 MaxDP=5.96D-02 OVMax= 6.58D-02 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8044323186493 Delta-E= -0.013634699266 Rises=F Damp=F + DIIS: error= 1.36D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -74.8044323186493 IErMin= 2 ErrMin= 1.36D-02 + ErrMax= 1.36D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-03 BMatP= 7.72D-02 + IDIUse=3 WtCom= 8.64D-01 WtEn= 1.36D-01 + Coeff-Com: 0.265D-01 0.974D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.228D-01 0.977D+00 + Gap= 0.902 Goal= None Shift= 0.000 + RMSDP=1.12D-03 MaxDP=1.45D-02 DE=-1.36D-02 OVMax= 2.07D-02 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8053815151151 Delta-E= -0.000949196466 Rises=F Damp=F + DIIS: error= 6.12D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -74.8053815151151 IErMin= 3 ErrMin= 6.12D-03 + ErrMax= 6.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-04 BMatP= 2.19D-03 + IDIUse=3 WtCom= 9.39D-01 WtEn= 6.12D-02 + Coeff-Com: -0.195D-01 0.313D+00 0.706D+00 + Coeff-En: 0.000D+00 0.127D+00 0.873D+00 + Coeff: -0.183D-01 0.302D+00 0.716D+00 + Gap= 0.911 Goal= None Shift= 0.000 + RMSDP=3.89D-04 MaxDP=5.32D-03 DE=-9.49D-04 OVMax= 7.59D-03 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8056427000114 Delta-E= -0.000261184896 Rises=F Damp=F + DIIS: error= 4.62D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -74.8056427000114 IErMin= 4 ErrMin= 4.62D-04 + ErrMax= 4.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-06 BMatP= 5.10D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.62D-03 + Coeff-Com: 0.466D-02-0.816D-01-0.179D+00 0.126D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.464D-02-0.812D-01-0.178D+00 0.125D+01 + Gap= 0.911 Goal= None Shift= 0.000 + RMSDP=3.27D-05 MaxDP=4.79D-04 DE=-2.61D-04 OVMax= 6.61D-04 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8056443719810 Delta-E= -0.000001671970 Rises=F Damp=F + DIIS: error= 6.24D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -74.8056443719810 IErMin= 5 ErrMin= 6.24D-05 + ErrMax= 6.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-08 BMatP= 1.38D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.280D-04 0.104D-02 0.831D-03-0.157D+00 0.116D+01 + Coeff: 0.280D-04 0.104D-02 0.831D-03-0.157D+00 0.116D+01 + Gap= 0.911 Goal= None Shift= 0.000 + RMSDP=6.14D-06 MaxDP=1.02D-04 DE=-1.67D-06 OVMax= 1.26D-04 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8056444135139 Delta-E= -0.000000041533 Rises=F Damp=F + DIIS: error= 6.83D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -74.8056444135139 IErMin= 6 ErrMin= 6.83D-06 + ErrMax= 6.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-10 BMatP= 2.85D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.201D-04 0.503D-03 0.323D-03 0.118D-01-0.182D+00 0.117D+01 + Coeff: -0.201D-04 0.503D-03 0.323D-03 0.118D-01-0.182D+00 0.117D+01 + Gap= 0.911 Goal= None Shift= 0.000 + RMSDP=6.63D-07 MaxDP=7.75D-06 DE=-4.15D-08 OVMax= 1.16D-05 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8056444139157 Delta-E= -0.000000000402 Rises=F Damp=F + DIIS: error= 2.89D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -74.8056444139157 IErMin= 7 ErrMin= 2.89D-07 + ErrMax= 2.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-13 BMatP= 5.15D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.665D-05-0.139D-03-0.161D-03-0.376D-03 0.217D-01-0.174D+00 + Coeff-Com: 0.115D+01 + Coeff: 0.665D-05-0.139D-03-0.161D-03-0.376D-03 0.217D-01-0.174D+00 + Coeff: 0.115D+01 + Gap= 0.911 Goal= None Shift= 0.000 + RMSDP=2.03D-08 MaxDP=3.32D-07 DE=-4.02D-10 OVMax= 3.01D-07 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -74.8056444139162 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.46D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -74.8056444139162 IErMin= 8 ErrMin= 1.46D-08 + ErrMax= 1.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-15 BMatP= 7.59D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.371D-06 0.833D-05 0.916D-05-0.381D-05-0.976D-03 0.966D-02 + Coeff-Com: -0.122D+00 0.111D+01 + Coeff: -0.371D-06 0.833D-05 0.916D-05-0.381D-05-0.976D-03 0.966D-02 + Coeff: -0.122D+00 0.111D+01 + Gap= 0.911 Goal= None Shift= 0.000 + RMSDP=1.78D-09 MaxDP=2.80D-08 DE=-4.97D-13 OVMax= 2.26D-08 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -74.8056444139 A.U. after 8 cycles + NFock= 8 Conv=0.18D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 7.480863908755D+01 PE=-1.780746009909D+02 EE= 2.846031748941D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Wed Mar 27 12:55:25 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + Range of M.O.s used for correlation: 1 30 + NBasis= 30 NAE= 5 NBE= 3 NFC= 0 NFV= 0 + NROrb= 30 NOA= 5 NOB= 3 NVA= 25 NVB= 27 + Singles contribution to E2= -0.4315179113D-02 + Leave Link 801 at Wed Mar 27 12:55:25 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 33319800 + LASXX= 7475 LTotXX= 7475 LenRXX= 7475 + LTotAB= 8854 MaxLAS= 94500 LenRXY= 94500 + NonZer= 107100 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 822871 + 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= 33319800 + LASXX= 4774 LTotXX= 4774 LenRXX= 56700 + LTotAB= 3848 MaxLAS= 56700 LenRXY= 3848 + NonZer= 64260 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 781444 + 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 = 0.6065680366D-02 E2= -0.3310971245D-01 + alpha-beta T2 = 0.2162622397D-01 E2= -0.1180948791D+00 + beta-beta T2 = 0.9717886846D-03 E2= -0.5155680349D-02 + ANorm= 0.1014966640D+01 + E2 = -0.1606754510D+00 EUMP2 = -0.74966319864888D+02 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.74805644414D+02 E(PMP2)= -0.74966319865D+02 + Leave Link 804 at Wed Mar 27 12:55:26 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=2054083. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + MP4(R+Q)= 0.16693653D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.1545354D-02 conv= 1.00D-05. + RLE energy= -0.1585673026 + E3= -0.14572896D-01 EROMP3= -0.74980892761D+02 + E4(SDQ)= -0.85318291D-03 ROMP4(SDQ)= -0.74981745944D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.15853771 E(Corr)= -74.964182126 + NORM(A)= 0.10144415D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 8.4053318D-02 conv= 1.00D-05. + RLE energy= -0.1605448848 + DE(Corr)= -0.17287434 E(CORR)= -74.978518757 Delta=-1.43D-02 + NORM(A)= 0.10148957D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 7.5390651D-02 conv= 1.00D-05. + RLE energy= -0.1695403670 + DE(Corr)= -0.17321350 E(CORR)= -74.978857913 Delta=-3.39D-04 + NORM(A)= 0.10173018D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 3.3412141D-02 conv= 1.00D-05. + RLE energy= -0.1767961986 + DE(Corr)= -0.17489986 E(CORR)= -74.980544277 Delta=-1.69D-03 + NORM(A)= 0.10196368D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 3.5333249D-03 conv= 1.00D-05. + RLE energy= -0.1776755027 + DE(Corr)= -0.17631841 E(CORR)= -74.981962822 Delta=-1.42D-03 + NORM(A)= 0.10199510D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 6.8938599D-03 conv= 1.00D-05. + RLE energy= -0.1762168082 + DE(Corr)= -0.17649244 E(CORR)= -74.982136855 Delta=-1.74D-04 + NORM(A)= 0.10194653D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.0606297D-04 conv= 1.00D-05. + RLE energy= -0.1762230071 + DE(Corr)= -0.17622000 E(CORR)= -74.981864418 Delta= 2.72D-04 + NORM(A)= 0.10194676D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 2.1186519D-05 conv= 1.00D-05. + RLE energy= -0.1762210065 + DE(Corr)= -0.17622139 E(CORR)= -74.981865806 Delta=-1.39D-06 + NORM(A)= 0.10194668D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 5.0961153D-06 conv= 1.00D-05. + RLE energy= -0.1762209953 + DE(Corr)= -0.17622101 E(CORR)= -74.981865425 Delta= 3.81D-07 + NORM(A)= 0.10194667D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.3226833D-06 conv= 1.00D-05. + RLE energy= -0.1762209846 + DE(Corr)= -0.17622099 E(CORR)= -74.981865400 Delta= 2.51D-08 + NORM(A)= 0.10194667D+01 + CI/CC converged in 10 iterations to DelEn= 2.51D-08 Conv= 1.00D-07 ErrA1= 1.32D-06 Conv= 1.00D-05 + Largest amplitude= 4.79D-02 + Time for triples= 14.56 seconds. + T4(CCSD)= -0.30803551D-02 + T5(CCSD)= 0.10094076D-04 + CCSD(T)= -0.74984935661D+02 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 12:56:01 2019, MaxMem= 33554432 cpu: 18.0 + (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) + (?B) (?B) (?B) (?B) (?B) 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Beta Spin + 1 1 O 1S 1.96418 0.98209 0.98209 0.00000 + 2 2S 1.09437 0.54718 0.54718 0.00000 + 3 3S 0.26168 0.13084 0.13084 0.00000 + 4 4S 0.67975 0.33988 0.33988 0.00000 + 5 5PX 0.56144 0.28072 0.28072 0.00000 + 6 5PY 0.30029 0.30029 0.00000 0.30029 + 7 5PZ 0.30029 0.30029 0.00000 0.30029 + 8 6PX 0.89374 0.44687 0.44687 0.00000 + 9 6PY 0.47763 0.47763 0.00000 0.47763 + 10 6PZ 0.47763 0.47763 0.00000 0.47763 + 11 7PX 0.54479 0.27239 0.27239 0.00000 + 12 7PY 0.22203 0.22203 0.00000 0.22203 + 13 7PZ 0.22203 0.22203 0.00000 0.22203 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00001 0.00001 0.00001 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 10F 0 0.00002 0.00002 0.00000 0.00002 + 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XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -4.4322 YYYY= -2.9305 ZZZZ= -2.9305 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.2271 XXZZ= -1.2271 YYZZ= -0.9768 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-1.780746009743D+02 KE= 7.480863908755D+01 + Symmetry AG KE= 6.464163452236D+01 + Symmetry B1G KE= 2.484590412403D-37 + Symmetry B2G KE= 2.484590412404D-37 + Symmetry B3G KE= 4.056750647209D-54 + Symmetry AU KE= 3.091703283850D-36 + Symmetry B1U KE= 2.623872960541D+00 + Symmetry B2U KE= 2.623872960541D+00 + Symmetry B3U KE= 4.919258644113D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -20.703086 29.222454 + 2 (A1G)--O -1.402160 3.098364 + 3 O -0.698996 2.459629 + 4 O -0.698996 2.623873 + 5 O -0.604148 2.623873 + 6 V 0.698830 1.679389 + 7 V 0.698830 1.679389 + 8 V 0.744340 1.834686 + 9 (T2G)--V 0.887804 2.564825 + 10 (T2G)--V 1.612055 2.239822 + 11 (T2G)--V 1.612055 2.239822 + 12 (T2G)--V 1.658290 2.240062 + 13 (T2G)--V 1.658290 2.240062 + 14 (T2G)--V 1.671944 2.240310 + 15 V 3.937978 9.369778 + 16 V 3.937978 9.369778 + 17 V 4.014144 9.378432 + 18 V 5.410494 6.426000 + 19 V 5.410494 6.426000 + 20 V 5.457613 6.426000 + 21 (A2U)--V 5.457613 6.426000 + 22 V 5.485705 6.425642 + 23 V 5.485705 6.425642 + 24 V 5.494930 6.425934 + 25 (T2G)--V 6.517861 9.285026 + 26 (T2G)--V 6.517861 9.285026 + 27 (T2G)--V 6.586622 9.284786 + 28 (T2G)--V 6.586622 9.284786 + 29 (T2G)--V 6.608333 9.286443 + 30 (T2G)--V 7.486490 24.509688 + Total kinetic energy from orbitals= 8.005638500864D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -4.051108 2.025554 2.025554 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -4.0511 293.135 104.598 97.779 1.0000 0.0000 0.0000 + 1 O(17) Bbb 2.0256 -146.568 -52.299 -48.890 0.0000 0.0000 1.0000 + Bcc 2.0256 -146.568 -52.299 -48.890 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 12:56:01 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVTZ\O1(3)\LOOS\27-Mar-2019\ + 0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\ + 0,3\O\\Version=ES64L-G09RevD.01\HF=-74.8056444\MP2=-74.9663199\MP3=-74 + .9808928\PUHF=-74.8056444\PMP2-0=-74.9663199\MP4SDQ=-74.9817459\CCSD=- + 74.9818654\CCSD(T)=-74.9849357\RMSD=1.777e-09\PG=OH [O(O1)]\\@ + + + NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. + + --DICKENS + Job cpu time: 0 days 0 hours 0 minutes 20.6 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 12:56:01 2019. diff --git a/G09/Atoms/vtz/small_core/P.g09_zmat b/G09/Atoms/vtz/small_core/P.g09_zmat new file mode 100644 index 0000000..cf585a3 --- /dev/null +++ b/G09/Atoms/vtz/small_core/P.g09_zmat @@ -0,0 +1,2 @@ +0,4 +P diff --git a/G09/Atoms/vtz/small_core/P.inp b/G09/Atoms/vtz/small_core/P.inp new file mode 100644 index 0000000..9352be5 --- /dev/null +++ b/G09/Atoms/vtz/small_core/P.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint + +G2 + +0,4 +P + + diff --git a/G09/Atoms/vtz/small_core/P.out b/G09/Atoms/vtz/small_core/P.out new file mode 100644 index 0000000..54b435d --- /dev/null +++ b/G09/Atoms/vtz/small_core/P.out @@ -0,0 +1,1473 @@ + 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/41746/Gau-2429.inp" -scrdir="/mnt/beegfs/tmpdir/41746/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2430. + + 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-pVTZ pop=full gfprint + ------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=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 12:56:02 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 Wed Mar 27 12:56:02 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry P(4) + Framework group OH[O(P)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 12:56:02 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 60 were deleted. + AO basis set (Overlap normalization): + Atom P1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.3124000000D+06 0.5764091004D-04 + 0.4680000000D+05 0.4478410293D-03 + 0.1065000000D+05 0.2346978532D-02 + 0.3018000000D+04 0.9772573146D-02 + 0.9868000000D+03 0.3411096726D-01 + 0.3574000000D+03 0.1000955474D+00 + 0.1396000000D+03 0.2340950740D+00 + 0.5763000000D+02 0.3818858240D+00 + 0.2460000000D+02 0.3174111914D+00 + 0.1012000000D+02 0.7089576183D-01 + 0.1805000000D+01 0.4038263680D-02 + Atom P1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.3018000000D+04 -0.1081317431D-04 + 0.9868000000D+03 -0.2023738393D-03 + 0.3574000000D+03 -0.1662574110D-02 + 0.1396000000D+03 -0.1076395590D-01 + 0.5763000000D+02 -0.4608972279D-01 + 0.2460000000D+02 -0.1034635888D+00 + 0.1012000000D+02 0.5591776592D-01 + 0.4283000000D+01 0.5310306353D+00 + 0.1805000000D+01 0.5202543715D+00 + Atom P1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.3018000000D+04 -0.1892550663D-05 + 0.9868000000D+03 0.5428187278D-05 + 0.1396000000D+03 0.2660144015D-03 + 0.5763000000D+02 0.9877977341D-03 + 0.2460000000D+02 0.4720659090D-02 + 0.1012000000D+02 -0.3298171869D-02 + 0.4283000000D+01 -0.7260629942D-01 + 0.1805000000D+01 -0.3366220404D+00 + 0.2782000000D+00 0.1153296401D+01 + Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.6158000000D+00 0.1000000000D+01 + Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.1055000000D+00 0.1000000000D+01 + Atom P1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.5049000000D+03 0.2432259834D-02 + 0.1194000000D+03 0.1929407536D-01 + 0.3796000000D+02 0.8841910987D-01 + 0.1395000000D+02 0.2545303458D+00 + 0.5457000000D+01 0.4398877607D+00 + 0.2177000000D+01 0.3832874854D+00 + Atom P1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.1194000000D+03 -0.9580976701D-04 + 0.3796000000D+02 -0.7898985479D-03 + 0.1395000000D+02 -0.6425118319D-02 + 0.5457000000D+01 -0.1491216401D-01 + 0.2177000000D+01 -0.3173538774D-01 + 0.2877000000D+00 0.1011555363D+01 + Atom P1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.8010000000D+00 0.1000000000D+01 + Atom P1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.9714000000D-01 0.1000000000D+01 + Atom P1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.2160000000D+00 0.1000000000D+01 + Atom P1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.6520000000D+00 0.1000000000D+01 + Atom P1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.000000000000 + 0.4520000000D+00 0.1000000000D+01 + There are 11 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 2 symmetry adapted cartesian basis functions of B2G symmetry. + There are 2 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 7 symmetry adapted cartesian basis functions of B1U symmetry. + There are 7 symmetry adapted cartesian basis functions of B2U symmetry. + There are 7 symmetry adapted cartesian basis functions of B3U symmetry. + There are 9 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 2 symmetry adapted basis functions of B2G symmetry. + There are 2 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 6 symmetry adapted basis functions of B1U symmetry. + There are 6 symmetry adapted basis functions of B2U symmetry. + There are 6 symmetry adapted basis functions of B3U symmetry. + 34 basis functions, 95 primitive gaussians, 39 cartesian basis functions + 9 alpha electrons 6 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 12:56:02 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 34 RedAO= T EigKep= 7.94D-02 NBF= 9 2 2 2 1 6 6 6 + NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 1 6 6 6 + Leave Link 302 at Wed Mar 27 12:56:03 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 12:56:03 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 9.71D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -340.226120621549 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) + (T1U) + Virtual (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) + (T2G) (EG) (EG) (T2G) (T2G) (T2G) (?A) (?A) (?A) + (A2U) (?A) (?A) (?A) (T1U) (T1U) (T1U) (A1G) + The electronic state of the initial guess is 4-A1G. + Leave Link 401 at Wed Mar 27 12:56:03 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2179121. + IVT= 24221 IEndB= 24221 NGot= 33554432 MDV= 33477488 + LenX= 33477488 LenY= 33475526 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -340.697011537773 + DIIS: error= 7.70D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -340.697011537773 IErMin= 1 ErrMin= 7.70D-02 + ErrMax= 7.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-02 BMatP= 7.76D-02 + IDIUse=3 WtCom= 2.30D-01 WtEn= 7.70D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.492 Goal= None Shift= 0.000 + GapD= 0.492 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=5.95D-03 MaxDP=9.66D-02 OVMax= 5.30D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -340.715390748952 Delta-E= -0.018379211179 Rises=F Damp=F + DIIS: error= 5.60D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -340.715390748952 IErMin= 2 ErrMin= 5.60D-03 + ErrMax= 5.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-03 BMatP= 7.76D-02 + IDIUse=3 WtCom= 9.44D-01 WtEn= 5.60D-02 + Coeff-Com: 0.445D-01 0.956D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.420D-01 0.958D+00 + Gap= 0.493 Goal= None Shift= 0.000 + RMSDP=1.00D-03 MaxDP=1.23D-02 DE=-1.84D-02 OVMax= 1.25D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -340.715948178285 Delta-E= -0.000557429333 Rises=F Damp=F + DIIS: error= 1.51D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -340.715948178285 IErMin= 3 ErrMin= 1.51D-03 + ErrMax= 1.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-05 BMatP= 1.03D-03 + IDIUse=3 WtCom= 9.85D-01 WtEn= 1.51D-02 + Coeff-Com: -0.881D-02 0.137D+00 0.872D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.868D-02 0.135D+00 0.873D+00 + Gap= 0.494 Goal= None Shift= 0.000 + RMSDP=2.69D-04 MaxDP=4.68D-03 DE=-5.57D-04 OVMax= 3.93D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -340.715983428343 Delta-E= -0.000035250059 Rises=F Damp=F + DIIS: error= 1.52D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -340.715983428343 IErMin= 4 ErrMin= 1.52D-04 + ErrMax= 1.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-07 BMatP= 4.78D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03 + Coeff-Com: -0.205D-03-0.110D-01 0.131D-01 0.998D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.205D-03-0.110D-01 0.131D-01 0.998D+00 + Gap= 0.494 Goal= None Shift= 0.000 + RMSDP=2.67D-05 MaxDP=3.87D-04 DE=-3.53D-05 OVMax= 3.08D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -340.715983788869 Delta-E= -0.000000360526 Rises=F Damp=F + DIIS: error= 1.37D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -340.715983788869 IErMin= 5 ErrMin= 1.37D-05 + ErrMax= 1.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-09 BMatP= 2.97D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.238D-03-0.391D-03-0.190D-01-0.885D-01 0.111D+01 + Coeff: 0.238D-03-0.391D-03-0.190D-01-0.885D-01 0.111D+01 + Gap= 0.494 Goal= None Shift= 0.000 + RMSDP=4.43D-06 MaxDP=6.04D-05 DE=-3.61D-07 OVMax= 5.45D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -340.715983797144 Delta-E= -0.000000008275 Rises=F Damp=F + DIIS: error= 1.49D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -340.715983797144 IErMin= 6 ErrMin= 1.49D-06 + ErrMax= 1.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-11 BMatP= 5.66D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.939D-05 0.162D-03 0.810D-03-0.102D-01-0.503D-01 0.106D+01 + Coeff: -0.939D-05 0.162D-03 0.810D-03-0.102D-01-0.503D-01 0.106D+01 + Gap= 0.494 Goal= None Shift= 0.000 + RMSDP=3.93D-07 MaxDP=8.57D-06 DE=-8.27D-09 OVMax= 5.00D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -340.715983797193 Delta-E= -0.000000000050 Rises=F Damp=F + DIIS: error= 3.08D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -340.715983797193 IErMin= 7 ErrMin= 3.08D-08 + ErrMax= 3.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-14 BMatP= 2.85D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.577D-06-0.109D-04-0.544D-04 0.828D-03 0.233D-02-0.834D-01 + Coeff-Com: 0.108D+01 + Coeff: 0.577D-06-0.109D-04-0.544D-04 0.828D-03 0.233D-02-0.834D-01 + Coeff: 0.108D+01 + Gap= 0.494 Goal= None Shift= 0.000 + RMSDP=1.27D-08 MaxDP=3.05D-07 DE=-4.96D-11 OVMax= 1.08D-07 + + Cycle 8 Pass 1 IDiag 1: + E= -340.715983797193 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.07D-09 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 7 EnMin= -340.715983797193 IErMin= 8 ErrMin= 1.07D-09 + ErrMax= 1.07D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-17 BMatP= 2.12D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.466D-07 0.810D-06 0.429D-05-0.621D-04-0.207D-03 0.665D-02 + Coeff-Com: -0.964D-01 0.109D+01 + Coeff: -0.466D-07 0.810D-06 0.429D-05-0.621D-04-0.207D-03 0.665D-02 + Coeff: -0.964D-01 0.109D+01 + Gap= 0.494 Goal= None Shift= 0.000 + RMSDP=2.89D-10 MaxDP=6.65D-09 DE= 3.98D-13 OVMax= 1.97D-09 + + SCF Done: E(ROHF) = -340.715983797 A.U. after 8 cycles + NFock= 8 Conv=0.29D-09 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.5000 = 3.7500 S= 1.5000 + = 0.000000000000E+00 + KE= 3.407160905624D+02 PE=-8.122264019324D+02 EE= 1.307943275727D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 3.7500, after 3.7500 + Leave Link 502 at Wed Mar 27 12:56:04 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.5000 = 3.7500 S= 1.5000 + ExpMin= 9.71D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 9.74D-06 + Largest core mixing into a valence orbital is 4.88D-06 + Largest valence mixing into a core orbital is 1.05D-05 + Largest core mixing into a valence orbital is 5.54D-06 + Range of M.O.s used for correlation: 2 34 + NBasis= 34 NAE= 9 NBE= 6 NFC= 1 NFV= 0 + NROrb= 33 NOA= 8 NOB= 5 NVA= 25 NVB= 28 + Singles contribution to E2= -0.2701506674D-03 + Leave Link 801 at Wed Mar 27 12:56:04 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 8 LenV= 33294487 + LASXX= 14810 LTotXX= 14810 LenRXX= 14810 + LTotAB= 17788 MaxLAS= 205920 LenRXY= 205920 + NonZer= 228888 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 941626 + 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= 5 LenV= 33294487 + LASXX= 10145 LTotXX= 10145 LenRXX= 128700 + LTotAB= 6753 MaxLAS= 128700 LenRXY= 6753 + NonZer= 143055 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 856349 + 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 = 0.1209819756D-01 E2= -0.2846684327D-01 + alpha-beta T2 = 0.3356135241D-01 E2= -0.8796995756D-01 + beta-beta T2 = 0.4756646874D-03 E2= -0.5985000177D-02 + ANorm= 0.1022854736D+01 + E2 = -0.1226919517D+00 EUMP2 = -0.34083867574887D+03 + (S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01 + E(PUHF)= -0.34071598380D+03 E(PMP2)= -0.34083867575D+03 + Leave Link 804 at Wed Mar 27 12:56:06 2019, MaxMem= 33554432 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2123824. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + MP4(R+Q)= 0.19050255D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.3378207D-02 conv= 1.00D-05. + RLE energy= -0.1197314132 + E3= -0.16018941D-01 EROMP3= -0.34085469469D+03 + E4(SDQ)= -0.15737046D-02 ROMP4(SDQ)= -0.34085626839D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.11965814 E(Corr)= -340.83564194 + NORM(A)= 0.10212169D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 1.4643991D-01 conv= 1.00D-05. + RLE energy= -0.1223722275 + DE(Corr)= -0.13524154 E(CORR)= -340.85122534 Delta=-1.56D-02 + NORM(A)= 0.10226286D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 1.2684058D-01 conv= 1.00D-05. + RLE energy= -0.1413632029 + DE(Corr)= -0.13580136 E(CORR)= -340.85178516 Delta=-5.60D-04 + NORM(A)= 0.10348238D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 1.4686006D-02 conv= 1.00D-05. + RLE energy= -0.1380697350 + DE(Corr)= -0.13979594 E(CORR)= -340.85577974 Delta=-3.99D-03 + NORM(A)= 0.10326470D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 1.0527673D-02 conv= 1.00D-05. + RLE energy= -0.1387825381 + DE(Corr)= -0.13922244 E(CORR)= -340.85520623 Delta= 5.74D-04 + NORM(A)= 0.10331810D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 5.6163747D-03 conv= 1.00D-05. + RLE energy= -0.1395370781 + DE(Corr)= -0.13937256 E(CORR)= -340.85535636 Delta=-1.50D-04 + NORM(A)= 0.10337351D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 7.6083019D-05 conv= 1.00D-05. + RLE energy= -0.1395272022 + DE(Corr)= -0.13953050 E(CORR)= -340.85551430 Delta=-1.58D-04 + NORM(A)= 0.10337267D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 1.9213865D-05 conv= 1.00D-05. + RLE energy= -0.1395288170 + DE(Corr)= -0.13952841 E(CORR)= -340.85551221 Delta= 2.09D-06 + NORM(A)= 0.10337280D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 4.7984723D-06 conv= 1.00D-05. + RLE energy= -0.1395287525 + DE(Corr)= -0.13952876 E(CORR)= -340.85551256 Delta=-3.49D-07 + NORM(A)= 0.10337280D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 118 + NAB= 40 NAA= 28 NBB= 10. + Norm of the A-vectors is 1.0825704D-06 conv= 1.00D-05. + RLE energy= -0.1395287574 + DE(Corr)= -0.13952876 E(CORR)= -340.85551255 Delta= 1.97D-09 + NORM(A)= 0.10337280D+01 + CI/CC converged in 10 iterations to DelEn= 1.97D-09 Conv= 1.00D-07 ErrA1= 1.08D-06 Conv= 1.00D-05 + Largest amplitude= 6.00D-02 + Time for triples= 82.65 seconds. + T4(CCSD)= -0.46417840D-02 + T5(CCSD)= 0.26041974D-04 + CCSD(T)= -0.34086012830D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 12:58:52 2019, MaxMem= 33554432 cpu: 88.2 + (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) (T1U) (T1U) + (T1U) + Virtual (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) + (T2G) (EG) (EG) (T2G) (T2G) (T2G) (A2U) (?A) (?A) + (?A) (?A) (?A) (?A) (T1U) (T1U) (T1U) (A1G) + The electronic state is 4-A1G. + Alpha occ. eigenvalues -- -79.97829 -7.52081 -5.41872 -5.41872 -5.41872 + Alpha occ. eigenvalues -- -0.83465 -0.39116 -0.39116 -0.39116 + Alpha virt. eigenvalues -- 0.37002 0.38679 0.38679 0.38679 0.39770 + Alpha virt. eigenvalues -- 0.39770 0.39770 0.39770 0.39770 1.48821 + Alpha virt. eigenvalues -- 1.48821 1.48821 1.48821 1.48821 1.54623 + Alpha virt. eigenvalues -- 1.54623 1.54623 1.54623 1.54623 1.54623 + Alpha virt. eigenvalues -- 1.54623 2.18863 2.18863 2.18863 2.92094 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O + Eigenvalues -- -79.97829 -7.52081 -5.41872 -5.41872 -5.41872 + 1 1 P 1S 1.00104 -0.27256 0.00000 0.00000 0.00000 + 2 2S -0.00340 0.99487 0.00000 0.00000 0.00000 + 3 3S 0.00038 -0.00831 0.00000 0.00000 0.00000 + 4 4S -0.00083 0.06052 0.00000 0.00000 0.00000 + 5 5S -0.00011 0.00191 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.96095 0.00000 + 7 6PY 0.00000 0.00000 0.96095 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.96095 + 9 7PX 0.00000 0.00000 0.00000 -0.00375 0.00000 + 10 7PY 0.00000 0.00000 -0.00375 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00375 + 12 8PX 0.00000 0.00000 0.00000 0.07727 0.00000 + 13 8PY 0.00000 0.00000 0.07727 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.07727 + 15 9PX 0.00000 0.00000 0.00000 0.00160 0.00000 + 16 9PY 0.00000 0.00000 0.00160 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00160 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (A1G)--O (T1U)--O (T1U)--O (T1U)--O (A1G)--V + Eigenvalues -- -0.83465 -0.39116 -0.39116 -0.39116 0.37002 + 1 1 P 1S 0.07480 0.00000 0.00000 0.00000 -0.08470 + 2 2S -0.28647 0.00000 0.00000 0.00000 -0.16477 + 3 3S 0.60774 0.00000 0.00000 0.00000 -1.80676 + 4 4S 0.07417 0.00000 0.00000 0.00000 -0.04333 + 5 5S 0.40474 0.00000 0.00000 0.00000 1.95655 + 6 6PX 0.00000 0.00000 0.00000 -0.22828 0.00000 + 7 6PY 0.00000 -0.22828 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 -0.22828 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.57039 0.00000 + 10 7PY 0.00000 0.57039 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.57039 0.00000 0.00000 + 12 8PX 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32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + (T1U)--V (T1U)--V (T1U)--V (EG)--V (EG)--V + Eigenvalues -- 0.38679 0.38679 0.38679 0.39770 0.39770 + 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 + 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 6PX 0.13913 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.13913 0.00000 0.00000 + 8 6PZ 0.00000 0.13913 0.00000 0.00000 0.00000 + 9 7PX -1.23207 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 -1.23207 0.00000 0.00000 + 11 7PZ 0.00000 -1.23207 0.00000 0.00000 0.00000 + 12 8PX -0.00935 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 -0.00935 0.00000 0.00000 + 14 8PZ 0.00000 -0.00935 0.00000 0.00000 0.00000 + 15 9PX 1.36673 0.00000 0.00000 0.00000 0.00000 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0.08486 0.00000 + 5 5S 0.73019 0.36509 0.36509 0.00000 + 6 6PX 1.92784 0.96895 0.95889 0.01006 + 7 6PY 1.92784 0.96895 0.95889 0.01006 + 8 6PZ 1.92784 0.96895 0.95889 0.01006 + 9 7PX 0.53701 0.53775 -0.00073 0.53848 + 10 7PY 0.53701 0.53775 -0.00073 0.53848 + 11 7PZ 0.53701 0.53775 -0.00073 0.53848 + 12 8PX 0.17182 0.13011 0.04172 0.08839 + 13 8PY 0.17182 0.13011 0.04172 0.08839 + 14 8PZ 0.17182 0.13011 0.04172 0.08839 + 15 9PX 0.36332 0.36320 0.00013 0.36307 + 16 9PY 0.36332 0.36320 0.00013 0.36307 + 17 9PZ 0.36332 0.36320 0.00013 0.36307 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00000 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 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): = 30.1413 + 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= -13.5137 YY= -13.5137 ZZ= -13.5137 + 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= -21.2043 YYYY= -21.2043 ZZZZ= -21.2043 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -7.0681 XXZZ= -7.0681 YYZZ= -7.0681 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-8.122264019482D+02 KE= 3.407160905624D+02 + Symmetry AG KE= 2.479584111947D+02 + Symmetry B1G KE= 1.256751940186D-60 + Symmetry B2G KE= 1.117767648146D-60 + Symmetry B3G KE= 1.355385242281D-60 + Symmetry AU KE= 4.302336975773D-61 + Symmetry B1U KE= 3.091922645590D+01 + Symmetry B2U KE= 3.091922645590D+01 + Symmetry B3U KE= 3.091922645590D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -79.978285 106.218001 + 2 (A1G)--O -7.520806 15.875820 + 3 (T1U)--O -5.418718 14.776594 + 4 (T1U)--O -5.418718 14.776594 + 5 (T1U)--O -5.418718 14.776594 + 6 (A1G)--O -0.834653 1.885385 + 7 (T1U)--O -0.391155 1.366038 + 8 (T1U)--O -0.391155 1.366038 + 9 (T1U)--O -0.391155 1.366038 + 10 (A1G)--V 0.370021 1.499742 + 11 (T1U)--V 0.386787 1.106087 + 12 (T1U)--V 0.386787 1.106087 + 13 (T1U)--V 0.386787 1.106087 + 14 (EG)--V 0.397698 0.815935 + 15 (EG)--V 0.397698 0.815935 + 16 (T2G)--V 0.397698 0.815935 + 17 (T2G)--V 0.397698 0.815935 + 18 (T2G)--V 0.397698 0.815935 + 19 (EG)--V 1.488209 2.655916 + 20 (EG)--V 1.488209 2.655916 + 21 (T2G)--V 1.488209 2.655916 + 22 (T2G)--V 1.488209 2.655916 + 23 (T2G)--V 1.488209 2.655916 + 24 (A2U)--V 1.546227 2.034000 + 25 V 1.546227 2.034000 + 26 V 1.546227 2.034000 + 27 V 1.546227 2.034000 + 28 V 1.546227 2.034000 + 29 V 1.546227 2.034000 + 30 V 1.546227 2.034000 + 31 (T1U)--V 2.188630 7.666980 + 32 (T1U)--V 2.188630 7.666980 + 33 (T1U)--V 2.188630 7.666980 + 34 (A1G)--V 2.920936 9.616627 + Total kinetic energy from orbitals= 3.448142044200D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 P(31) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + 1 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + Bcc 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 12:58:53 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-pVTZ\P1(4)\LOOS\27-Mar-2019\ + 0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\ + 0,4\P\\Version=ES64L-G09RevD.01\State=4-A1G\HF=-340.7159838\MP2=-340.8 + 386757\MP3=-340.8546947\PUHF=-340.7159838\PMP2-0=-340.8386757\MP4SDQ=- + 340.8562684\CCSD=-340.8555126\CCSD(T)=-340.8601283\RMSD=2.892e-10\PG=O + H [O(P1)]\\@ + + + "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 1 minutes 32.1 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 12:58:53 2019. diff --git a/G09/Atoms/vtz/small_core/S.g09_zmat b/G09/Atoms/vtz/small_core/S.g09_zmat new file mode 100644 index 0000000..e217193 --- /dev/null +++ b/G09/Atoms/vtz/small_core/S.g09_zmat @@ -0,0 +1,2 @@ +0,3 +S diff --git a/G09/Atoms/vtz/small_core/S.inp b/G09/Atoms/vtz/small_core/S.inp new file mode 100644 index 0000000..cbd99ec --- /dev/null +++ b/G09/Atoms/vtz/small_core/S.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint + +G2 + +0,3 +S + + diff --git a/G09/Atoms/vtz/small_core/S.out b/G09/Atoms/vtz/small_core/S.out new file mode 100644 index 0000000..65523ee --- /dev/null +++ b/G09/Atoms/vtz/small_core/S.out @@ -0,0 +1,1437 @@ + 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/41746/Gau-2437.inp" -scrdir="/mnt/beegfs/tmpdir/41746/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2438. + + 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-pVTZ pop=full gfprint + ------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=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 12:58:53 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 Wed Mar 27 12:58:53 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry S(3) + Framework group OH[O(S)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 12:58:54 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 13 primitive shells out of 60 were deleted. + AO basis set (Overlap normalization): + Atom S1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.3741000000D+06 0.5425113228D-04 + 0.5605000000D+05 0.4211790315D-03 + 0.1276000000D+05 0.2208660086D-02 + 0.3615000000D+04 0.9199598750D-02 + 0.1183000000D+04 0.3213735190D-01 + 0.4288000000D+03 0.9474510879D-01 + 0.1678000000D+03 0.2238325198D+00 + 0.6947000000D+02 0.3748153925D+00 + 0.2984000000D+02 0.3296923919D+00 + 0.1272000000D+02 0.8466651172D-01 + 0.5244000000D+01 -0.1203631365D-02 + Atom S1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.3615000000D+04 -0.6417861173D-05 + 0.1183000000D+04 -0.1906784738D-03 + 0.4288000000D+03 -0.1488973130D-02 + 0.1678000000D+03 -0.1015373592D-01 + 0.6947000000D+02 -0.4321086128D-01 + 0.2984000000D+02 -0.1051992395D+00 + 0.1272000000D+02 0.3204684289D-01 + 0.5244000000D+01 0.5225213045D+00 + 0.2219000000D+01 0.5465588535D+00 + Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1183000000D+04 0.4301058736D-05 + 0.1678000000D+03 0.2119665796D-03 + 0.6947000000D+02 0.8527390273D-03 + 0.2984000000D+02 0.4419341710D-02 + 0.1272000000D+02 -0.1086181378D-02 + 0.5244000000D+01 -0.7362011711D-01 + 0.2219000000D+01 -0.3499851706D+00 + 0.3490000000D+00 0.1160022394D+01 + Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.7767000000D+00 0.1000000000D+01 + Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.1322000000D+00 0.1000000000D+01 + Atom S1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.5744000000D+03 0.2495012134D-02 + 0.1358000000D+03 0.1985550782D-01 + 0.4319000000D+02 0.9117959218D-01 + 0.1587000000D+02 0.2622309055D+00 + 0.6208000000D+01 0.4468316811D+00 + 0.2483000000D+01 0.3655010168D+00 + Atom S1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.1358000000D+03 -0.7091748681D-05 + 0.4319000000D+02 -0.1065836619D-02 + 0.1587000000D+02 -0.5910788532D-02 + 0.6208000000D+01 -0.2268816359D-01 + 0.2483000000D+01 -0.1079400613D-01 + 0.3229000000D+00 0.1005933734D+01 + Atom S1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.8688000000D+00 0.1000000000D+01 + Atom S1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.1098000000D+00 0.1000000000D+01 + Atom S1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.2690000000D+00 0.1000000000D+01 + Atom S1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.8190000000D+00 0.1000000000D+01 + Atom S1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.000000000000 + 0.5570000000D+00 0.1000000000D+01 + There are 11 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 2 symmetry adapted cartesian basis functions of B2G symmetry. + There are 2 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 7 symmetry adapted cartesian basis functions of B1U symmetry. + There are 7 symmetry adapted cartesian basis functions of B2U symmetry. + There are 7 symmetry adapted cartesian basis functions of B3U symmetry. + There are 9 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 2 symmetry adapted basis functions of B2G symmetry. + There are 2 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 6 symmetry adapted basis functions of B1U symmetry. + There are 6 symmetry adapted basis functions of B2U symmetry. + There are 6 symmetry adapted basis functions of B3U symmetry. + 34 basis functions, 94 primitive gaussians, 39 cartesian basis functions + 9 alpha electrons 7 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 12:58:54 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 34 RedAO= T EigKep= 7.64D-02 NBF= 9 2 2 2 1 6 6 6 + NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 1 6 6 6 + Leave Link 302 at Wed Mar 27 12:58:54 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 12:58:54 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.10D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -397.008332243365 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) + (T1U) + Virtual (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) + (EG) (EG) (EG) (T2G) (T2G) (T2G) (A2U) (?A) (?A) + (?A) (?A) (?A) (?A) (T1U) (T1U) (T1U) (A1G) + Leave Link 401 at Wed Mar 27 12:58:54 2019, MaxMem= 33554432 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2178331. + IVT= 24221 IEndB= 24221 NGot= 33554432 MDV= 33477488 + LenX= 33477488 LenY= 33475526 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -397.487210230317 + DIIS: error= 8.50D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -397.487210230317 IErMin= 1 ErrMin= 8.50D-02 + ErrMax= 8.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-02 BMatP= 8.74D-02 + IDIUse=3 WtCom= 1.50D-01 WtEn= 8.50D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.572 Goal= None Shift= 0.000 + GapD= 0.572 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.67D-03 MaxDP=7.68D-02 OVMax= 4.84D-02 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.503201186800 Delta-E= -0.015990956483 Rises=F Damp=F + DIIS: error= 4.76D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -397.503201186800 IErMin= 2 ErrMin= 4.76D-03 + ErrMax= 4.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-04 BMatP= 8.74D-02 + IDIUse=3 WtCom= 9.52D-01 WtEn= 4.76D-02 + Coeff-Com: 0.340D-01 0.966D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.324D-01 0.968D+00 + Gap= 0.561 Goal= None Shift= 0.000 + RMSDP=7.50D-04 MaxDP=8.61D-03 DE=-1.60D-02 OVMax= 1.05D-02 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.503581222375 Delta-E= -0.000380035575 Rises=F Damp=F + DIIS: error= 1.41D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -397.503581222375 IErMin= 3 ErrMin= 1.41D-03 + ErrMax= 1.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-05 BMatP= 7.06D-04 + IDIUse=3 WtCom= 9.86D-01 WtEn= 1.41D-02 + Coeff-Com: -0.638D-02 0.159D+00 0.847D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.629D-02 0.157D+00 0.849D+00 + Gap= 0.564 Goal= None Shift= 0.000 + RMSDP=2.21D-04 MaxDP=3.95D-03 DE=-3.80D-04 OVMax= 3.90D-03 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.503611917876 Delta-E= -0.000030695500 Rises=F Damp=F + DIIS: error= 1.27D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -397.503611917876 IErMin= 4 ErrMin= 1.27D-04 + ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-07 BMatP= 4.35D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 + Coeff-Com: -0.237D-03-0.178D-01 0.674D-03 0.102D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.236D-03-0.178D-01 0.673D-03 0.102D+01 + Gap= 0.563 Goal= None Shift= 0.000 + RMSDP=2.17D-05 MaxDP=3.72D-04 DE=-3.07D-05 OVMax= 2.79D-04 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.503612296978 Delta-E= -0.000000379102 Rises=F Damp=F + DIIS: error= 1.89D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -397.503612296978 IErMin= 5 ErrMin= 1.89D-05 + ErrMax= 1.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.23D-09 BMatP= 3.51D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.196D-03 0.234D-03-0.194D-01-0.879D-01 0.111D+01 + Coeff: 0.196D-03 0.234D-03-0.194D-01-0.879D-01 0.111D+01 + Gap= 0.563 Goal= None Shift= 0.000 + RMSDP=3.82D-06 MaxDP=5.75D-05 DE=-3.79D-07 OVMax= 6.94D-05 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.503612307487 Delta-E= -0.000000010509 Rises=F Damp=F + DIIS: error= 3.07D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -397.503612307487 IErMin= 6 ErrMin= 3.07D-06 + ErrMax= 3.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 8.23D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.208D-04 0.230D-03 0.234D-02-0.442D-02-0.176D+00 0.118D+01 + Coeff: -0.208D-04 0.230D-03 0.234D-02-0.442D-02-0.176D+00 0.118D+01 + Gap= 0.563 Goal= None Shift= 0.000 + RMSDP=6.84D-07 MaxDP=1.31D-05 DE=-1.05D-08 OVMax= 1.23D-05 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.503612307755 Delta-E= -0.000000000268 Rises=F Damp=F + DIIS: error= 2.69D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -397.503612307755 IErMin= 7 ErrMin= 2.69D-07 + ErrMax= 2.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-12 BMatP= 1.12D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.219D-05-0.589D-04-0.286D-03 0.309D-02 0.176D-01-0.277D+00 + Coeff-Com: 0.126D+01 + Coeff: 0.219D-05-0.589D-04-0.286D-03 0.309D-02 0.176D-01-0.277D+00 + Coeff: 0.126D+01 + Gap= 0.563 Goal= None Shift= 0.000 + RMSDP=1.13D-07 MaxDP=1.97D-06 DE=-2.68D-10 OVMax= 1.56D-06 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -397.503612307760 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 1.37D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -397.503612307760 IErMin= 8 ErrMin= 1.37D-08 + ErrMax= 1.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-15 BMatP= 2.43D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.248D-06 0.645D-05 0.312D-04-0.382D-03-0.151D-02 0.327D-01 + Coeff-Com: -0.160D+00 0.113D+01 + Coeff: -0.248D-06 0.645D-05 0.312D-04-0.382D-03-0.151D-02 0.327D-01 + Coeff: -0.160D+00 0.113D+01 + Gap= 0.563 Goal= None Shift= 0.000 + RMSDP=3.23D-09 MaxDP=5.18D-08 DE=-4.72D-12 OVMax= 3.26D-08 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -397.503612308 A.U. after 8 cycles + NFock= 8 Conv=0.32D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 3.975062913552D+02 PE=-9.469056942074D+02 EE= 1.518957905444D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Wed Mar 27 12:58:55 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 1.10D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.04D-05 + Largest core mixing into a valence orbital is 5.40D-06 + Largest valence mixing into a core orbital is 1.10D-05 + Largest core mixing into a valence orbital is 5.90D-06 + Range of M.O.s used for correlation: 2 34 + NBasis= 34 NAE= 9 NBE= 7 NFC= 1 NFV= 0 + NROrb= 33 NOA= 8 NOB= 6 NVA= 25 NVB= 27 + Singles contribution to E2= -0.3609151590D-02 + Leave Link 801 at Wed Mar 27 12:58:56 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= 33295530 + LASXX= 14810 LTotXX= 14810 LenRXX= 14810 + LTotAB= 17788 MaxLAS= 205920 LenRXY= 205920 + NonZer= 228888 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 941626 + 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= 6 LenV= 33295530 + LASXX= 11807 LTotXX= 11807 LenRXX= 154440 + LTotAB= 7934 MaxLAS= 154440 LenRXY= 7934 + NonZer= 171666 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 883270 + 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 = 0.1058681199D-01 E2= -0.2882516720D-01 + alpha-beta T2 = 0.3956041115D-01 E2= -0.1154036625D+00 + beta-beta T2 = 0.1932108259D-02 E2= -0.8622373598D-02 + ANorm= 0.1026863622D+01 + E2 = -0.1564603549D+00 EUMP2 = -0.39766007266266D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.39750361231D+03 E(PMP2)= -0.39766007266D+03 + Leave Link 804 at Wed Mar 27 12:58:57 2019, MaxMem= 33554432 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2123824. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + MP4(R+Q)= 0.22521194D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.7206377D-02 conv= 1.00D-05. + RLE energy= -0.1529651730 + E3= -0.19005432D-01 EROMP3= -0.39767907809D+03 + E4(SDQ)= -0.14769707D-02 ROMP4(SDQ)= -0.39768055507D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.15288304 E(Corr)= -397.65649535 + NORM(A)= 0.10252619D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 1.6673191D-01 conv= 1.00D-05. + RLE energy= -0.1562493185 + DE(Corr)= -0.17144548 E(CORR)= -397.67505779 Delta=-1.86D-02 + NORM(A)= 0.10266676D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 1.4347071D-01 conv= 1.00D-05. + RLE energy= -0.1839461731 + DE(Corr)= -0.17212368 E(CORR)= -397.67573598 Delta=-6.78D-04 + NORM(A)= 0.10412529D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 5.2843367D-02 conv= 1.00D-05. + RLE energy= -0.1743846037 + DE(Corr)= -0.17789175 E(CORR)= -397.68150406 Delta=-5.77D-03 + NORM(A)= 0.10358441D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 1.5105695D-02 conv= 1.00D-05. + RLE energy= -0.1763600696 + DE(Corr)= -0.17605818 E(CORR)= -397.67967049 Delta= 1.83D-03 + NORM(A)= 0.10370026D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 1.2677815D-03 conv= 1.00D-05. + RLE energy= -0.1765048632 + DE(Corr)= -0.17647875 E(CORR)= -397.68009106 Delta=-4.21D-04 + NORM(A)= 0.10370867D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 1.4271317D-04 conv= 1.00D-05. + RLE energy= -0.1765113509 + DE(Corr)= -0.17650969 E(CORR)= -397.68012200 Delta=-3.09D-05 + NORM(A)= 0.10370904D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 4.6171064D-05 conv= 1.00D-05. + RLE energy= -0.1765107314 + DE(Corr)= -0.17651086 E(CORR)= -397.68012316 Delta=-1.17D-06 + NORM(A)= 0.10370902D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 1.3994425D-05 conv= 1.00D-05. + RLE energy= -0.1765108869 + DE(Corr)= -0.17651085 E(CORR)= -397.68012316 Delta= 5.99D-09 + NORM(A)= 0.10370903D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 48 NAA= 28 NBB= 15. + Norm of the A-vectors is 2.8846373D-06 conv= 1.00D-05. + RLE energy= -0.1765108788 + DE(Corr)= -0.17651088 E(CORR)= -397.68012319 Delta=-2.94D-08 + NORM(A)= 0.10370903D+01 + CI/CC converged in 10 iterations to DelEn=-2.94D-08 Conv= 1.00D-07 ErrA1= 2.88D-06 Conv= 1.00D-05 + Largest amplitude= 5.91D-02 + Time for triples= 24.58 seconds. + T4(CCSD)= -0.54164447D-02 + T5(CCSD)= -0.30105113D-04 + CCSD(T)= -0.39768556974D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:00:12 2019, MaxMem= 33554432 cpu: 28.0 + (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) (A1G) (?A) (?A) + (?A) + Virtual (?A) (?A) (?A) (?B) (T2G) (?B) (T2G) (T2G) (?B) + (T2G) (?B) (T2G) (T2G) (?B) (?A) (?A) (A2U) (?A) + (?A) (?A) (?A) (?A) (?A) (?A) (A1G) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -92.01138 -9.01174 -6.70329 -6.70329 -6.68334 + Alpha occ. eigenvalues -- -0.98411 -0.47974 -0.47974 -0.42245 + Alpha virt. eigenvalues -- 0.39606 0.39606 0.42605 0.46316 0.46589 + Alpha virt. eigenvalues 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0.00000 0.00000 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + 11 7PZ 0.34776 + 12 8PX 0.00000 0.06004 + 13 8PY 0.00000 0.00000 0.11138 + 14 8PZ 0.09810 0.00000 0.00000 0.06004 + 15 9PX 0.00000 0.02454 0.00000 0.00000 0.11458 + 16 9PY 0.00000 0.00000 0.05688 0.00000 0.00000 + 17 9PZ 0.14146 0.00000 0.00000 0.02454 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.30877 + 17 9PZ 0.00000 0.11458 + 18 10D 0 0.00000 0.00000 0.00001 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00004 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00008 + 29 12F+1 0.00000 0.00000 0.00000 0.00001 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00005 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 + 31 12F+2 0.00013 + 32 12F-2 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00019 + 34 12F-3 0.00000 0.00000 0.00000 0.00008 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 S 1S 1.99997 0.99999 0.99999 0.00000 + 2 2S 1.91966 0.95983 0.95983 0.00000 + 3 3S 1.18339 0.59170 0.59170 0.00000 + 4 4S 0.19118 0.09559 0.09559 0.00000 + 5 5S 0.70575 0.35288 0.35288 0.00000 + 6 6PX 1.94809 0.97887 0.96922 0.00965 + 7 6PY 1.95968 0.97984 0.97984 0.00000 + 8 6PZ 1.94809 0.97887 0.96922 0.00965 + 9 7PX 0.56326 0.56435 -0.00109 0.56544 + 10 7PY 1.03167 0.51583 0.51583 0.00000 + 11 7PZ 0.56326 0.56435 -0.00109 0.56544 + 12 8PX 0.21243 0.18071 0.03172 0.14900 + 13 8PY 0.35120 0.17560 0.17560 0.00000 + 14 8PZ 0.21243 0.18071 0.03172 0.14900 + 15 9PX 0.27601 0.27586 0.00015 0.27571 + 16 9PY 0.65733 0.32866 0.32866 0.00000 + 17 9PZ 0.27601 0.27586 0.00015 0.27571 + 18 10D 0 0.00001 0.00001 0.00001 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00004 0.00002 0.00002 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00008 0.00008 0.00000 0.00008 + 29 12F+1 0.00001 0.00001 0.00000 0.00001 + 30 12F-1 0.00005 0.00002 0.00002 0.00000 + 31 12F+2 0.00013 0.00013 0.00000 0.00013 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00019 0.00019 0.00000 0.00019 + 34 12F-3 0.00008 0.00004 0.00004 0.00000 + Condensed to atoms (all electrons): + 1 + 1 S 16.000000 + Atomic-Atomic Spin Densities. + 1 + 1 S 2.000000 + Mulliken charges and spin densities: + 1 2 + 1 S 0.000000 2.000000 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 S 0.000000 2.000000 + Electronic spatial extent (au): = 29.0529 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -12.0639 YY= -14.9494 ZZ= -12.0639 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.9619 YY= -1.9237 ZZ= 0.9619 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -14.7629 YYYY= -22.0324 ZZZZ= -14.7629 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -6.1314 XXZZ= -4.9210 YYZZ= -6.1314 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-9.469056940895D+02 KE= 3.975062913552D+02 + Symmetry AG KE= 2.847428154035D+02 + Symmetry B1G KE= 2.875465711354D-37 + Symmetry B2G KE=-1.279400797746D-54 + Symmetry B3G KE= 2.875465711354D-37 + Symmetry AU KE= 4.812441754763D-36 + Symmetry B1U KE= 3.700618917672D+01 + Symmetry B2U KE= 3.875109759826D+01 + Symmetry B3U KE= 3.700618917672D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -92.011379 121.181704 + 2 (A1G)--O -9.011736 18.722406 + 3 (T1U)--O -6.703287 17.626378 + 4 (T1U)--O -6.703287 17.576114 + 5 (T1U)--O -6.683344 17.576114 + 6 (A1G)--O -0.984106 2.467298 + 7 O -0.479742 1.749171 + 8 O -0.479742 1.853961 + 9 O -0.422453 1.853961 + 10 V 0.396059 1.136057 + 11 V 0.396059 1.136057 + 12 V 0.426049 1.227653 + 13 V 0.463162 1.915021 + 14 (T2G)--V 0.465891 1.051803 + 15 V 0.465891 1.051803 + 16 (T2G)--V 0.502362 1.050761 + 17 (T2G)--V 0.502362 1.050761 + 18 V 0.512219 1.056052 + 19 (T2G)--V 1.754217 3.294101 + 20 V 1.754217 3.294101 + 21 (T2G)--V 1.790481 3.295143 + 22 (T2G)--V 1.790481 3.295143 + 23 V 1.802293 3.294627 + 24 V 1.851247 2.506500 + 25 V 1.851247 2.506500 + 26 (A2U)--V 1.883566 2.506500 + 27 V 1.883566 2.506500 + 28 V 1.902353 2.509848 + 29 V 1.902353 2.509848 + 30 V 1.908363 2.510238 + 31 V 2.196616 7.659032 + 32 V 2.196616 7.659032 + 33 V 2.241031 7.621571 + 34 (A1G)--V 3.619103 11.658469 + Total kinetic energy from orbitals= 4.012142127782D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 S(33) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 1.979029 -3.958058 1.979029 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -3.9581 -162.277 -57.904 -54.130 0.0000 1.0000 0.0000 + 1 S(33) Bbb 1.9790 81.138 28.952 27.065 0.0000 0.0000 1.0000 + Bcc 1.9790 81.138 28.952 27.065 1.0000 0.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 13:00:13 2019, MaxMem= 33554432 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVTZ\S1(3)\LOOS\27-Mar-2019\ + 0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\ + 0,3\S\\Version=ES64L-G09RevD.01\HF=-397.5036123\MP2=-397.6600727\MP3=- + 397.6790781\PUHF=-397.5036123\PMP2-0=-397.6600727\MP4SDQ=-397.6805551\ + CCSD=-397.6801232\CCSD(T)=-397.6855697\RMSD=3.231e-09\PG=OH [O(S1)]\\@ + + + BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT + THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. + THE WISE, FOR CURE, ON EXERCISE DEPEND; + GOD NEVER MADE HIS WORK FOR MAN TO MEND. + -- JOHN DRYDEN (1631-1700) + Job cpu time: 0 days 0 hours 0 minutes 31.4 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:00:13 2019. diff --git a/G09/Atoms/vtz/small_core/Si.g09_zmat b/G09/Atoms/vtz/small_core/Si.g09_zmat new file mode 100644 index 0000000..b3efce4 --- /dev/null +++ b/G09/Atoms/vtz/small_core/Si.g09_zmat @@ -0,0 +1,2 @@ +0,3 +Si diff --git a/G09/Atoms/vtz/small_core/Si.inp b/G09/Atoms/vtz/small_core/Si.inp new file mode 100644 index 0000000..c7b2312 --- /dev/null +++ b/G09/Atoms/vtz/small_core/Si.inp @@ -0,0 +1,8 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint + +G2 + +0,3 +Si + + diff --git a/G09/Atoms/vtz/small_core/Si.out b/G09/Atoms/vtz/small_core/Si.out new file mode 100644 index 0000000..31e2602 --- /dev/null +++ b/G09/Atoms/vtz/small_core/Si.out @@ -0,0 +1,1470 @@ + 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/41746/Gau-2477.inp" -scrdir="/mnt/beegfs/tmpdir/41746/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2478. + + 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-pVTZ pop=full gfprint + ------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=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 13:00:13 2019, MaxMem= 0 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + Si + + NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 + IAtWgt= 28 + AtmWgt= 27.9769284 + NucSpn= 0 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 0.0000000 + AtZNuc= 14.0000000 + Leave Link 101 at Wed Mar 27 13:00:13 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 14 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Si(3) + Framework group OH[O(Si)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Wed Mar 27 13:00:13 2019, MaxMem= 33554432 cpu: 0.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 60 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.2549000000D+06 0.6238088535D-04 + 0.3819000000D+05 0.4845466693D-03 + 0.8690000000D+04 0.2539893209D-02 + 0.2462000000D+04 0.1056456546D-01 + 0.8048000000D+03 0.3680078696D-01 + 0.2913000000D+03 0.1072426597D+00 + 0.1136000000D+03 0.2473382989D+00 + 0.4675000000D+02 0.3897534068D+00 + 0.1982000000D+02 0.3006716394D+00 + 0.7708000000D+01 0.5650090631D-01 + 0.1402000000D+01 0.6226991515D-02 + Atom Si1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.2462000000D+04 -0.1752058729D-04 + 0.8048000000D+03 -0.2181197954D-03 + 0.2913000000D+03 -0.1903662287D-02 + 0.1136000000D+03 -0.1154945923D-01 + 0.4675000000D+02 -0.4976382836D-01 + 0.1982000000D+02 -0.9938072155D-01 + 0.7708000000D+01 0.9431175782D-01 + 0.3340000000D+01 0.5435385708D+00 + 0.1402000000D+01 0.4759770115D+00 + Atom Si1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.2462000000D+04 -0.1686141182D-05 + 0.8048000000D+03 0.4746598974D-05 + 0.1136000000D+03 0.2340735485D-03 + 0.4675000000D+02 0.9113181297D-03 + 0.1982000000D+02 0.4034121524D-02 + 0.7708000000D+01 -0.5457607873D-02 + 0.3340000000D+01 -0.7221273589D-01 + 0.1402000000D+01 -0.3182587179D+00 + 0.2070000000D+00 0.1142213504D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.4387000000D+00 0.1000000000D+01 + Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.7944000000D-01 0.1000000000D+01 + Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.4815000000D+03 0.2085549471D-02 + 0.1139000000D+03 0.1667619837D-01 + 0.3623000000D+02 0.7753893526D-01 + 0.1334000000D+02 0.2313987378D+00 + 0.5252000000D+01 0.4239367733D+00 + 0.2120000000D+01 0.4277947460D+00 + Atom Si1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.1139000000D+03 -0.2184944274D-03 + 0.3623000000D+02 -0.4051387665D-03 + 0.1334000000D+02 -0.7285939736D-02 + 0.5252000000D+01 -0.5757615037D-02 + 0.2120000000D+01 -0.5337060557D-01 + 0.2528000000D+00 0.1015139649D+01 + Atom Si1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.8561000000D+00 0.1000000000D+01 + Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.7889000000D-01 0.1000000000D+01 + Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.1590000000D+00 0.1000000000D+01 + Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.4810000000D+00 0.1000000000D+01 + Atom Si1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.000000000000 + 0.3360000000D+00 0.1000000000D+01 + There are 11 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 2 symmetry adapted cartesian basis functions of B2G symmetry. + There are 2 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 7 symmetry adapted cartesian basis functions of B1U symmetry. + There are 7 symmetry adapted cartesian basis functions of B2U symmetry. + There are 7 symmetry adapted cartesian basis functions of B3U symmetry. + There are 9 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 2 symmetry adapted basis functions of B2G symmetry. + There are 2 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 6 symmetry adapted basis functions of B1U symmetry. + There are 6 symmetry adapted basis functions of B2U symmetry. + There are 6 symmetry adapted basis functions of B3U symmetry. + 34 basis functions, 95 primitive gaussians, 39 cartesian basis functions + 8 alpha electrons 6 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Wed Mar 27 13:00:14 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= 34 RedAO= T EigKep= 7.88D-02 NBF= 9 2 2 2 1 6 6 6 + NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 1 6 6 6 + Leave Link 302 at Wed Mar 27 13:00:14 2019, MaxMem= 33554432 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Wed Mar 27 13:00:14 2019, MaxMem= 33554432 cpu: 0.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 7.89D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -288.450086551194 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) + Virtual (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) + (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A2U) + (?A) (?A) (?A) (?A) (?A) (?A) (A1G) (T1U) (T1U) + (T1U) + Leave Link 401 at Wed Mar 27 13:00:15 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=2179121. + IVT= 24221 IEndB= 24221 NGot= 33554432 MDV= 33477488 + LenX= 33477488 LenY= 33475526 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density has only Abelian symmetry. + E= -288.838166310187 + DIIS: error= 7.19D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -288.838166310187 IErMin= 1 ErrMin= 7.19D-02 + ErrMax= 7.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-02 BMatP= 6.04D-02 + IDIUse=3 WtCom= 2.81D-01 WtEn= 7.19D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.082 Goal= None Shift= 0.000 + GapD= 0.082 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. + Damping current iteration by 2.50D-01 + RMSDP=4.46D-03 MaxDP=6.21D-02 OVMax= 2.92D-02 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.841626129588 Delta-E= -0.003459819401 Rises=F Damp=T + DIIS: error= 5.31D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -288.841626129588 IErMin= 2 ErrMin= 5.31D-02 + ErrMax= 5.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-02 BMatP= 6.04D-02 + IDIUse=3 WtCom= 4.69D-01 WtEn= 5.31D-01 + Coeff-Com: -0.267D+01 0.367D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.125D+01 0.225D+01 + Gap= 0.073 Goal= None Shift= 0.000 + RMSDP=2.82D-03 MaxDP=4.35D-02 DE=-3.46D-03 OVMax= 2.56D-02 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.851579299189 Delta-E= -0.009953169601 Rises=F Damp=F + DIIS: error= 4.93D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -288.851579299189 IErMin= 3 ErrMin= 4.93D-03 + ErrMax= 4.93D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-04 BMatP= 3.25D-02 + IDIUse=3 WtCom= 9.51D-01 WtEn= 4.93D-02 + Coeff-Com: -0.848D+00 0.115D+01 0.693D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.806D+00 0.110D+01 0.708D+00 + Gap= 0.074 Goal= None Shift= 0.000 + RMSDP=7.87D-04 MaxDP=1.76D-02 DE=-9.95D-03 OVMax= 1.15D-02 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.852013306116 Delta-E= -0.000434006927 Rises=F Damp=F + DIIS: error= 1.90D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -288.852013306116 IErMin= 4 ErrMin= 1.90D-03 + ErrMax= 1.90D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-05 BMatP= 3.92D-04 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.90D-02 + Coeff-Com: -0.383D+00 0.505D+00-0.357D+00 0.124D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.376D+00 0.496D+00-0.350D+00 0.123D+01 + Gap= 0.075 Goal= None Shift= 0.000 + RMSDP=4.01D-04 MaxDP=9.20D-03 DE=-4.34D-04 OVMax= 6.46D-03 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.852123380160 Delta-E= -0.000110074044 Rises=F Damp=F + DIIS: error= 7.98D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -288.852123380160 IErMin= 5 ErrMin= 7.98D-04 + ErrMax= 7.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-05 BMatP= 7.35D-05 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.98D-03 + Coeff-Com: -0.262D-01 0.402D-01-0.465D-01-0.615D+00 0.165D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.260D-01 0.399D-01-0.461D-01-0.610D+00 0.164D+01 + Gap= 0.076 Goal= None Shift= 0.000 + RMSDP=3.05D-04 MaxDP=7.03D-03 DE=-1.10D-04 OVMax= 4.93D-03 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.852151276847 Delta-E= -0.000027896687 Rises=F Damp=F + DIIS: error= 6.28D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -288.852151276847 IErMin= 6 ErrMin= 6.28D-05 + ErrMax= 6.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-08 BMatP= 1.39D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.538D-02-0.736D-02 0.108D-01 0.155D-01-0.194D+00 0.117D+01 + Coeff: 0.538D-02-0.736D-02 0.108D-01 0.155D-01-0.194D+00 0.117D+01 + Gap= 0.076 Goal= None Shift= 0.000 + RMSDP=3.35D-05 MaxDP=7.49D-04 DE=-2.79D-05 OVMax= 5.33D-04 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.852151483046 Delta-E= -0.000000206200 Rises=F Damp=F + DIIS: error= 1.18D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -288.852151483046 IErMin= 7 ErrMin= 1.18D-05 + ErrMax= 1.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-09 BMatP= 9.63D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.137D-03-0.145D-03-0.846D-03-0.473D-02 0.541D-01-0.281D+00 + Coeff-Com: 0.123D+01 + Coeff: 0.137D-03-0.145D-03-0.846D-03-0.473D-02 0.541D-01-0.281D+00 + Coeff: 0.123D+01 + Gap= 0.076 Goal= None Shift= 0.000 + RMSDP=4.33D-06 MaxDP=1.03D-04 DE=-2.06D-07 OVMax= 7.01D-05 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.852151488090 Delta-E= -0.000000005043 Rises=F Damp=F + DIIS: error= 2.41D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -288.852151488090 IErMin= 8 ErrMin= 2.41D-07 + ErrMax= 2.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-12 BMatP= 2.74D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.252D-04-0.381D-04 0.150D-03 0.508D-03-0.683D-02 0.369D-01 + Coeff-Com: -0.161D+00 0.113D+01 + Coeff: 0.252D-04-0.381D-04 0.150D-03 0.508D-03-0.683D-02 0.369D-01 + Coeff: -0.161D+00 0.113D+01 + Gap= 0.076 Goal= None Shift= 0.000 + RMSDP=6.38D-08 MaxDP=1.50D-06 DE=-5.04D-09 OVMax= 1.03D-06 + + Cycle 9 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.852151488092 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 6.17D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -288.852151488092 IErMin= 9 ErrMin= 6.17D-08 + ErrMax= 6.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.68D-14 BMatP= 1.13D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.376D-05 0.547D-05-0.133D-04-0.502D-04 0.663D-03-0.337D-02 + Coeff-Com: 0.119D-01-0.163D+00 0.115D+01 + Coeff: -0.376D-05 0.547D-05-0.133D-04-0.502D-04 0.663D-03-0.337D-02 + Coeff: 0.119D-01-0.163D+00 0.115D+01 + Gap= 0.076 Goal= None Shift= 0.000 + RMSDP=2.72D-08 MaxDP=6.41D-07 DE=-2.10D-12 OVMax= 4.42D-07 + + Cycle 10 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + E= -288.852151488092 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 8.76D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -288.852151488092 IErMin=10 ErrMin= 8.76D-09 + ErrMax= 8.76D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-15 BMatP= 7.68D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.495D-06 0.691D-06-0.154D-05-0.265D-05 0.452D-04-0.279D-03 + Coeff-Com: 0.142D-02-0.748D-02 0.148D-01 0.991D+00 + Coeff: -0.495D-06 0.691D-06-0.154D-05-0.265D-05 0.452D-04-0.279D-03 + Coeff: 0.142D-02-0.748D-02 0.148D-01 0.991D+00 + Gap= 0.076 Goal= None Shift= 0.000 + RMSDP=3.04D-09 MaxDP=7.15D-08 DE=-1.71D-13 OVMax= 4.93D-08 + + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + SCF Done: E(ROHF) = -288.852151488 A.U. after 10 cycles + NFock= 10 Conv=0.30D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 2.888516156397D+02 PE=-6.894217094845D+02 EE= 1.117179423567D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Wed Mar 27 13:00:15 2019, MaxMem= 33554432 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + Density matrix breaks symmetry, PCut= 1.00D-07 + Density has only Abelian symmetry. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 7.89D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 7.14D-06 + Largest core mixing into a valence orbital is 3.30D-06 + Largest valence mixing into a core orbital is 7.52D-06 + Largest core mixing into a valence orbital is 3.61D-06 + Range of M.O.s used for correlation: 2 34 + NBasis= 34 NAE= 8 NBE= 6 NFC= 1 NFV= 0 + NROrb= 33 NOA= 7 NOB= 5 NVA= 26 NVB= 28 + Singles contribution to E2= -0.2506188510D-02 + Leave Link 801 at Wed Mar 27 13:00:16 2019, MaxMem= 33554432 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 7 LenV= 33294483 + LASXX= 13363 LTotXX= 13363 LenRXX= 13363 + LTotAB= 15857 MaxLAS= 180180 LenRXY= 180180 + NonZer= 200277 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 914439 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 1 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 33294483 + LASXX= 10145 LTotXX= 10145 LenRXX= 128700 + LTotAB= 7298 MaxLAS= 128700 LenRXY= 7298 + NonZer= 143055 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 856894 + 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 = 0.7214855334D-02 E2= -0.1796430248D-01 + alpha-beta T2 = 0.3417937619D-01 E2= -0.8525326753D-01 + beta-beta T2 = 0.7061385115D-03 E2= -0.7846246110D-02 + ANorm= 0.1022057104D+01 + E2 = -0.1135700046D+00 EUMP2 = -0.28896572149273D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.28885215149D+03 E(PMP2)= -0.28896572149D+03 + Leave Link 804 at Wed Mar 27 13:00:17 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=2123824. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + MP4(R+Q)= 0.16792455D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.9886736D-02 conv= 1.00D-05. + RLE energy= -0.1113663805 + E3= -0.14586954D-01 EROMP3= -0.28898030845D+03 + E4(SDQ)= -0.30186773D-02 ROMP4(SDQ)= -0.28898332712D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.11132102 E(Corr)= -288.96347251 + NORM(A)= 0.10204630D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.4473133D-01 conv= 1.00D-05. + RLE energy= -0.1133651675 + DE(Corr)= -0.12540565 E(CORR)= -288.97755714 Delta=-1.41D-02 + NORM(A)= 0.10218419D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.2994116D-01 conv= 1.00D-05. + RLE energy= -0.1310402239 + DE(Corr)= -0.12597118 E(CORR)= -288.97812267 Delta=-5.66D-04 + NORM(A)= 0.10373395D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.3964445D-02 conv= 1.00D-05. + RLE energy= -0.1336164871 + DE(Corr)= -0.13090447 E(CORR)= -288.98305596 Delta=-4.93D-03 + NORM(A)= 0.10410093D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.9076088D-02 conv= 1.00D-05. + RLE energy= -0.1304312340 + DE(Corr)= -0.13187454 E(CORR)= -288.98402603 Delta=-9.70D-04 + NORM(A)= 0.10375013D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 5.9856999D-03 conv= 1.00D-05. + RLE energy= -0.1312574325 + DE(Corr)= -0.13099826 E(CORR)= -288.98314975 Delta= 8.76D-04 + NORM(A)= 0.10384434D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 3.2571676D-04 conv= 1.00D-05. + RLE energy= -0.1312186590 + DE(Corr)= -0.13123568 E(CORR)= -288.98338717 Delta=-2.37D-04 + NORM(A)= 0.10383937D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 8.5867863D-05 conv= 1.00D-05. + RLE energy= -0.1312263988 + DE(Corr)= -0.13122384 E(CORR)= -288.98337533 Delta= 1.18D-05 + NORM(A)= 0.10384029D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.5296863D-05 conv= 1.00D-05. + RLE energy= -0.1312261152 + DE(Corr)= -0.13122615 E(CORR)= -288.98337764 Delta=-2.31D-06 + NORM(A)= 0.10384028D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 3.9142374D-06 conv= 1.00D-05. + RLE energy= -0.1312261324 + DE(Corr)= -0.13122613 E(CORR)= -288.98337762 Delta= 1.82D-08 + NORM(A)= 0.10384028D+01 + CI/CC converged in 10 iterations to DelEn= 1.82D-08 Conv= 1.00D-07 ErrA1= 3.91D-06 Conv= 1.00D-05 + Largest amplitude= 9.79D-02 + Time for triples= 68.38 seconds. + T4(CCSD)= -0.37326736D-02 + T5(CCSD)= 0.32954576D-04 + CCSD(T)= -0.28898707734D+03 + Discarding MO integrals. + Leave Link 913 at Wed Mar 27 13:02:48 2019, MaxMem= 33554432 cpu: 74.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A) + Virtual (?A) (?B) (?B) (T2G) (T2G) (T2G) (?B) (?A) (?A) + (?A) (?B) (T2G) (T2G) (?C) (?C) (?C) (T2G) (?B) + (?C) (A2U) (?C) (?C) (A1G) (T1U) (T1U) (T1U) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -68.81596 -6.16093 -4.26750 -4.26750 -4.25828 + Alpha occ. eigenvalues -- -0.61767 -0.29649 -0.29649 + Alpha virt. eigenvalues -- -0.00837 0.28650 0.31916 0.31916 0.33585 + Alpha virt. eigenvalues -- 0.33585 0.34176 0.36327 0.36327 0.38876 + Alpha virt. eigenvalues -- 1.17169 1.17369 1.17369 1.17989 1.17989 + Alpha virt. eigenvalues -- 1.18440 1.18581 1.18581 1.19004 1.19004 + Alpha virt. eigenvalues -- 1.19709 1.19709 2.20319 2.44300 2.44300 + Alpha virt. 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0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 17 18 19 20 + 16 9PY 0.27396 + 17 9PZ 0.00000 0.27396 + 18 10D 0 0.00000 0.00000 0.00002 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 10D+2 0.00007 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 -0.00001 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 + 31 12F+2 0.00000 + 32 12F-2 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Si 1S 1.99998 0.99999 0.99999 0.00000 + 2 2S 1.94973 0.97487 0.97487 0.00000 + 3 3S 1.15444 0.57722 0.57722 0.00000 + 4 4S 0.17930 0.08965 0.08965 0.00000 + 5 5S 0.71647 0.35823 0.35823 0.00000 + 6 6PX 1.82617 0.91308 0.91308 0.00000 + 7 6PY 1.84367 0.92787 0.91581 0.01206 + 8 6PZ 1.84367 0.92787 0.91581 0.01206 + 9 7PX 0.00146 0.00073 0.00073 0.00000 + 10 7PY 0.49596 0.49516 0.00080 0.49436 + 11 7PZ 0.49596 0.49516 0.00080 0.49436 + 12 8PX 0.17234 0.08617 0.08617 0.00000 + 13 8PY 0.19206 0.10869 0.08337 0.02531 + 14 8PZ 0.19206 0.10869 0.08337 0.02531 + 15 9PX 0.00004 0.00002 0.00002 0.00000 + 16 9PY 0.46831 0.46829 0.00002 0.46827 + 17 9PZ 0.46831 0.46829 0.00002 0.46827 + 18 10D 0 0.00002 0.00001 0.00001 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00006 0.00003 0.00003 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 -0.00001 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 12F 0 0.00000 0.00000 0.00000 0.00000 + 29 12F+1 0.00000 0.00000 0.00000 0.00000 + 30 12F-1 0.00000 0.00000 0.00000 0.00000 + 31 12F+2 0.00000 0.00000 0.00000 0.00000 + 32 12F-2 0.00000 0.00000 0.00000 0.00000 + 33 12F+3 0.00000 0.00000 0.00000 0.00000 + 34 12F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Si 14.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Si 2.000000 + Mulliken charges and spin densities: + 1 2 + 1 Si 0.000000 2.000000 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.000000 2.000000 + Electronic spatial extent (au): = 32.0042 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.1044 YY= -15.9712 ZZ= -15.9712 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 3.2446 YY= -1.6223 ZZ= -1.6223 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -17.2097 YYYY= -35.3469 ZZZZ= -35.3469 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -8.7593 XXZZ= -8.7593 YYZZ= -11.7823 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-6.894217097673D+02 KE= 2.888516156397D+02 + Symmetry AG KE= 2.137837038043D+02 + Symmetry B1G KE= 2.400810674144D-37 + Symmetry B2G KE= 2.400810674144D-37 + Symmetry B3G KE= 4.117294115514D-54 + Symmetry AU KE= 9.690076212389D-40 + Symmetry B1U KE= 2.536766718676D+01 + Symmetry B2U KE= 2.536766718676D+01 + Symmetry B3U KE= 2.433257746189D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -68.815958 92.245094 + 2 (A1G)--O -6.160934 13.263368 + 3 (T1U)--O -4.267501 12.166289 + 4 (T1U)--O -4.267501 12.213675 + 5 (T1U)--O -4.258280 12.213675 + 6 (A1G)--O -0.617669 1.383390 + 7 O -0.296485 0.940317 + 8 O -0.296485 0.940317 + 9 V -0.008368 0.667961 + 10 V 0.286495 1.071477 + 11 V 0.319155 0.581719 + 12 (T2G)--V 0.319155 0.581719 + 13 (T2G)--V 0.335849 0.577973 + 14 (T2G)--V 0.335849 0.577973 + 15 V 0.341757 0.578290 + 16 V 0.363271 1.089644 + 17 V 0.363271 1.089644 + 18 V 0.388762 1.330283 + 19 V 1.171691 1.982039 + 20 (T2G)--V 1.173691 1.981029 + 21 (T2G)--V 1.173691 1.981029 + 22 V 1.179889 1.512378 + 23 V 1.179889 1.512141 + 24 V 1.184404 1.512141 + 25 (T2G)--V 1.185814 1.977283 + 26 V 1.185814 1.977283 + 27 V 1.190044 1.512000 + 28 (A2U)--V 1.190044 1.512000 + 29 V 1.197091 1.512000 + 30 V 1.197091 1.512000 + 31 (A1G)--V 2.203194 7.445650 + 32 (T1U)--V 2.443000 8.815603 + 33 (T1U)--V 2.443000 8.736735 + 34 (T1U)--V 2.444716 8.736735 + Total kinetic energy from orbitals= 2.907322491660D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -1.632003 0.816001 0.816001 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.6320 173.129 61.777 57.750 1.0000 0.0000 0.0000 + 1 Si(29) Bbb 0.8160 -86.565 -30.888 -28.875 0.0000 1.0000 0.0000 + Bcc 0.8160 -86.565 -30.888 -28.875 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Wed Mar 27 13:02:48 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-pVTZ\Si1(3)\LOOS\27-Mar-2019 + \0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\ + \0,3\Si\\Version=ES64L-G09RevD.01\HF=-288.8521515\MP2=-288.9657215\MP3 + =-288.9803084\PUHF=-288.8521515\PMP2-0=-288.9657215\MP4SDQ=-288.983327 + 1\CCSD=-288.9833776\CCSD(T)=-288.9870773\RMSD=3.045e-09\PG=OH [O(Si1)] + \\@ + + + EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. + THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE + OBTAINED THE SPECTRA SHOWN IN FIGURE 8. + A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) + Job cpu time: 0 days 0 hours 1 minutes 18.5 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Wed Mar 27 13:02:48 2019. diff --git a/G09/Atoms/vtz/small_core/ccsdt_sc_vtz.template b/G09/Atoms/vtz/small_core/ccsdt_sc_vtz.template new file mode 100644 index 0000000..da80553 --- /dev/null +++ b/G09/Atoms/vtz/small_core/ccsdt_sc_vtz.template @@ -0,0 +1,4 @@ +#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint + +G2 + diff --git a/G09/Atoms/vtz/small_core/create_ezfio.sh b/G09/Atoms/vtz/small_core/create_ezfio.sh new file mode 100755 index 0000000..4c045b2 --- /dev/null +++ b/G09/Atoms/vtz/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/Atoms/vtz/small_core/create_input.sh b/G09/Atoms/vtz/small_core/create_input.sh new file mode 100755 index 0000000..f3508ce --- /dev/null +++ b/G09/Atoms/vtz/small_core/create_input.sh @@ -0,0 +1,19 @@ +#! /bin/bash + +if [ $# != 1 ] +then + echo "Please provide template file" +fi + +if [ $# = 1 ] +then + + for XYZ in $( ls *.g09_zmat ); do + MOL=${XYZ%.*} + cat $1 ${MOL}.g09_zmat > ${MOL}.inp + echo >> ${MOL}.inp + echo >> ${MOL}.inp + done + +fi + diff --git a/G09/Atoms/vtz/small_core/list_atoms b/G09/Atoms/vtz/small_core/list_atoms new file mode 100644 index 0000000..2c01c8f --- /dev/null +++ b/G09/Atoms/vtz/small_core/list_atoms @@ -0,0 +1,15 @@ +list_atom=" +Be +Cl +C +F +H +Li +Mg +Na +N +O +P +Si +S +" diff --git a/G09/Atoms/vtz/small_core/run_g09.sh b/G09/Atoms/vtz/small_core/run_g09.sh new file mode 100755 index 0000000..f9f3a6d --- /dev/null +++ b/G09/Atoms/vtz/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/Atoms/vtz/small_core/slurm-41746.out b/G09/Atoms/vtz/small_core/slurm-41746.out new file mode 100644 index 0000000..fb86a8e --- /dev/null +++ b/G09/Atoms/vtz/small_core/slurm-41746.out @@ -0,0 +1,8 @@ +Error: segmentation violation + rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff + rdx 0000000000000965, rsp 00007fff46c204f8, rbp 00007fff46c20520 + rsi 000000000000000b, rdi 0000000000000965, r8 00007f0c317fa740 + r9 0000000000000000, r10 00007fff46c1ff60, r11 0000000000000202 + r12 00007fff46c20a20, r13 000000000238f520, r14 00000000013c5630 + r15 00007f0c20aff9b0 + --- traceback not available