567 lines
29 KiB
Plaintext
567 lines
29 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=benzene_MP5.inp
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Output=benzene_MP5.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145060/Gau-6356.inp" -scrdir="/mnt/beegfs/tmpdir/1145060/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 6357.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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3-Nov-2020
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******************************************
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%nproc=8
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Will use up to 8 processors via shared memory.
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-------------------------------
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#p MP5/cc-pvdz pop=full unit=au
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-------------------------------
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1/20=1,38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,11=2,16=1,25=1,30=1,116=2/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/6=5,10=1/1,4;
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9/5=5/16,15;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Tue Nov 3 16:53:22 2020, MaxMem= 0 cpu: 0.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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-------
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benzene
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-------
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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C 0. 2.63145 0.
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C -2.2789 1.31572 0.
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C -2.2789 -1.31572 0.
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C 0. -2.63145 0.
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C 2.2789 -1.31572 0.
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C 2.2789 1.31572 0.
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H -4.04726 2.33669 0.
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H -4.04726 -2.33669 0.
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H 0. -4.67337 0.
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H 4.04726 -2.33669 0.
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H 4.04726 2.33669 0.
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H 0. 4.67337 0.
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NAtoms= 12 NQM= 12 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3 4 5 6 7 8 9 10
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IAtWgt= 12 12 12 12 12 12 1 1 1 1
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AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250
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NucSpn= 0 0 0 0 0 0 1 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460
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AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000
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Atom 11 12
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IAtWgt= 1 1
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AtmWgt= 1.0078250 1.0078250
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NucSpn= 1 1
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AtZEff= 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000
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NMagM= 2.7928460 2.7928460
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AtZNuc= 1.0000000 1.0000000
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Leave Link 101 at Tue Nov 3 16:53:23 2020, MaxMem= 33554432 cpu: 0.4
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 1.392503 0.000000
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2 6 0 -1.205943 0.696252 0.000000
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3 6 0 -1.205943 -0.696252 0.000000
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4 6 0 0.000000 -1.392503 0.000000
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5 6 0 1.205943 -0.696252 0.000000
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6 6 0 1.205943 0.696252 0.000000
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7 1 0 -2.141717 1.236521 0.000000
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8 1 0 -2.141717 -1.236521 0.000000
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9 1 0 0.000000 -2.473041 0.000000
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10 1 0 2.141717 -1.236521 0.000000
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11 1 0 2.141717 1.236521 0.000000
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12 1 0 0.000000 2.473041 0.000000
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4 5
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1 C 0.000000
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2 C 1.392503 0.000000
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3 C 2.411886 1.392503 0.000000
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4 C 2.785006 2.411886 1.392503 0.000000
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5 C 2.411886 2.785006 2.411886 1.392503 0.000000
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6 C 1.392503 2.411886 2.785006 2.411886 1.392503
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7 H 2.147389 1.080538 2.147389 3.390976 3.865545
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8 H 3.390976 2.147389 1.080538 2.147389 3.390976
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9 H 3.865545 3.390976 2.147389 1.080538 2.147389
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10 H 3.390976 3.865545 3.390976 2.147389 1.080538
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11 H 2.147389 3.390976 3.865545 3.390976 2.147389
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12 H 1.080538 2.147389 3.390976 3.865545 3.390976
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6 7 8 9 10
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6 C 0.000000
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7 H 3.390976 0.000000
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8 H 3.865545 2.473041 0.000000
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9 H 3.390976 4.283434 2.473041 0.000000
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10 H 2.147389 4.946083 4.283434 2.473041 0.000000
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11 H 1.080538 4.283434 4.946083 4.283434 2.473041
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12 H 2.147389 2.473041 4.283434 4.946083 4.283434
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11 12
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11 H 0.000000
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12 H 2.473041 0.000000
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Stoichiometry C6H6
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Framework group D6H[3C2'(HC.CH)]
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Deg. of freedom 2
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Full point group D6H NOp 24
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup D2 NOp 4
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 1.392503 0.000000
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2 6 0 1.205943 0.696252 0.000000
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3 6 0 1.205943 -0.696252 0.000000
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4 6 0 0.000000 -1.392503 0.000000
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5 6 0 -1.205943 -0.696252 0.000000
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6 6 0 -1.205943 0.696252 0.000000
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7 1 0 2.141717 1.236521 0.000000
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8 1 0 2.141717 -1.236521 0.000000
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9 1 0 0.000000 -2.473041 0.000000
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10 1 0 -2.141717 -1.236521 0.000000
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11 1 0 -2.141717 1.236521 0.000000
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12 1 0 0.000000 2.473041 0.000000
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---------------------------------------------------------------------
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Rotational constants (GHZ): 5.7235794 5.7235794 2.8617897
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Leave Link 202 at Tue Nov 3 16:53:23 2020, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 12 primitive shells out of 162 were deleted.
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There are 26 symmetry adapted cartesian basis functions of AG symmetry.
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There are 19 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 6 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 9 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 6 symmetry adapted cartesian basis functions of AU symmetry.
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There are 9 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 26 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 19 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 24 symmetry adapted basis functions of AG symmetry.
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There are 18 symmetry adapted basis functions of B1G symmetry.
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There are 6 symmetry adapted basis functions of B2G symmetry.
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There are 9 symmetry adapted basis functions of B3G symmetry.
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There are 6 symmetry adapted basis functions of AU symmetry.
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There are 9 symmetry adapted basis functions of B1U symmetry.
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There are 24 symmetry adapted basis functions of B2U symmetry.
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There are 18 symmetry adapted basis functions of B3U symmetry.
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114 basis functions, 240 primitive gaussians, 120 cartesian basis functions
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21 alpha electrons 21 beta electrons
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nuclear repulsion energy 203.8798192295 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 12 NActive= 12 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Tue Nov 3 16:53:24 2020, MaxMem= 33554432 cpu: 0.4
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 114 RedAO= T EigKep= 3.02D-04 NBF= 24 18 6 9 6 9 24 18
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NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 24 18 6 9 6 9 24 18
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Leave Link 302 at Tue Nov 3 16:54:40 2020, MaxMem= 33554432 cpu: 75.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Tue Nov 3 16:54:42 2020, MaxMem= 33554432 cpu: 1.8
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -231.077043165512
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Alpha Orbitals:
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Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U)
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(E1U) (E2G) (E2G) (A1G) (B2U) (B1U) (E1U) (E1U)
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(A2U) (E2G) (E2G) (E1G) (E1G)
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Virtual (E2U) (E2U) (A1G) (B2G) (E1U) (E1U) (E2G) (E2G)
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(B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (A1G) (A2U)
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(B1U) (A1G) (E2G) (E2G) (E1U) (E1U) (A2G) (E1G)
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(E1G) (E2U) (E2U) (E2G) (E2G) (E1U) (E1U) (B2G)
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(B1U) (A1G) (A2U) (A2G) (E1U) (E1U) (B1G) (E1G)
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(E1G) (E2G) (E2G) (E1U) (E1U) (E2U) (E2U) (B1U)
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(A1G) (E2G) (E2G) (B2U) (E2U) (E2U) (A1G) (B2G)
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(E1U) (E1U) (E2G) (E2G) (A2U) (E1G) (E1G) (E1U)
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(E1U) (B1U) (E1G) (E1G) (E1U) (E1U) (E2G) (E2G)
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(B2U) (A2G) (E2U) (E2U) (E2G) (E2G) (B1U) (A1U)
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(B2G) (A1G) (E2G) (E2G) (E1U) (E1U) (E1U) (E1U)
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(B1U) (A2G) (E2G) (E2G) (B1U)
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Beta Orbitals:
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Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U)
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(E1U) (E2G) (E2G) (A1G) (B2U) (B1U) (E1U) (E1U)
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(A2U) (E2G) (E2G) (E1G) (E1G)
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Virtual (E2U) (E2U) (A1G) (B2G) (E1U) (E1U) (E2G) (E2G)
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(B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (A1G) (A2U)
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(B1U) (A1G) (E2G) (E2G) (E1U) (E1U) (A2G) (E1G)
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(E1G) (E2U) (E2U) (E2G) (E2G) (E1U) (E1U) (B2G)
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(B1U) (A1G) (A2U) (A2G) (E1U) (E1U) (B1G) (E1G)
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(E1G) (E2G) (E2G) (E1U) (E1U) (E2U) (E2U) (B1U)
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(A1G) (E2G) (E2G) (B2U) (E2U) (E2U) (A1G) (B2G)
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(E1U) (E1U) (E2G) (E2G) (A2U) (E1G) (E1G) (E1U)
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(E1U) (B1U) (E1G) (E1G) (E1U) (E1U) (E2G) (E2G)
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(B2U) (A2G) (E2U) (E2U) (E2G) (E2G) (B1U) (A1U)
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(B2G) (A1G) (E2G) (E2G) (E1U) (E1U) (E1U) (E1U)
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(B1U) (A2G) (E2G) (E2G) (B1U)
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The electronic state of the initial guess is 1-A1G.
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Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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Leave Link 401 at Tue Nov 3 16:55:41 2020, MaxMem= 33554432 cpu: 58.5
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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UHF open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=24406586.
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IVT= 65234 IEndB= 65234 NGot= 33554432 MDV= 27798859
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LenX= 27798859 LenY= 27784018
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -230.472762441619
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DIIS: error= 4.77D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -230.472762441619 IErMin= 1 ErrMin= 4.77D-02
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ErrMax= 4.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D+00 BMatP= 1.03D+00
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IDIUse=3 WtCom= 5.23D-01 WtEn= 4.77D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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Gap= 0.441 Goal= None Shift= 0.000
|
|
Gap= 0.441 Goal= None Shift= 0.000
|
|
GapD= 0.441 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=7.04D-03 MaxDP=8.07D-02 OVMax= 1.32D-01
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -230.685890199326 Delta-E= -0.213127757707 Rises=F Damp=F
|
|
DIIS: error= 1.87D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -230.685890199326 IErMin= 2 ErrMin= 1.87D-02
|
|
ErrMax= 1.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-01 BMatP= 1.03D+00
|
|
IDIUse=3 WtCom= 8.13D-01 WtEn= 1.87D-01
|
|
Coeff-Com: 0.220D+00 0.780D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: 0.179D+00 0.821D+00
|
|
Gap= 0.480 Goal= None Shift= 0.000
|
|
Gap= 0.480 Goal= None Shift= 0.000
|
|
RMSDP=1.63D-03 MaxDP=1.83D-02 DE=-2.13D-01 OVMax= 4.18D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -230.720258878983 Delta-E= -0.034368679658 Rises=F Damp=F
|
|
DIIS: error= 4.90D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -230.720258878983 IErMin= 3 ErrMin= 4.90D-03
|
|
ErrMax= 4.90D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-03 BMatP= 1.43D-01
|
|
IDIUse=3 WtCom= 9.51D-01 WtEn= 4.90D-02
|
|
Coeff-Com: -0.216D-01 0.143D+00 0.879D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.205D-01 0.136D+00 0.885D+00
|
|
Gap= 0.472 Goal= None Shift= 0.000
|
|
Gap= 0.472 Goal= None Shift= 0.000
|
|
RMSDP=3.42D-04 MaxDP=4.06D-03 DE=-3.44D-02 OVMax= 1.06D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -230.722207673468 Delta-E= -0.001948794485 Rises=F Damp=F
|
|
DIIS: error= 6.13D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -230.722207673468 IErMin= 4 ErrMin= 6.13D-04
|
|
ErrMax= 6.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-05 BMatP= 7.51D-03
|
|
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.13D-03
|
|
Coeff-Com: -0.298D-02-0.209D-01-0.252D-01 0.105D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.296D-02-0.207D-01-0.251D-01 0.105D+01
|
|
Gap= 0.472 Goal= None Shift= 0.000
|
|
Gap= 0.472 Goal= None Shift= 0.000
|
|
RMSDP=8.87D-05 MaxDP=7.46D-04 DE=-1.95D-03 OVMax= 1.59D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -230.722242949661 Delta-E= -0.000035276193 Rises=F Damp=F
|
|
DIIS: error= 1.42D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -230.722242949661 IErMin= 5 ErrMin= 1.42D-04
|
|
ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-06 BMatP= 8.21D-05
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03
|
|
Coeff-Com: 0.119D-02-0.260D-02-0.295D-01-0.194D+00 0.123D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.118D-02-0.259D-02-0.295D-01-0.194D+00 0.122D+01
|
|
Gap= 0.472 Goal= None Shift= 0.000
|
|
Gap= 0.472 Goal= None Shift= 0.000
|
|
RMSDP=2.45D-05 MaxDP=2.21D-04 DE=-3.53D-05 OVMax= 4.80D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -230.722244975864 Delta-E= -0.000002026203 Rises=F Damp=F
|
|
DIIS: error= 7.26D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -230.722244975864 IErMin= 6 ErrMin= 7.26D-06
|
|
ErrMax= 7.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-08 BMatP= 3.74D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.259D-03 0.727D-03 0.732D-02 0.393D-01-0.296D+00 0.125D+01
|
|
Coeff: -0.259D-03 0.727D-03 0.732D-02 0.393D-01-0.296D+00 0.125D+01
|
|
Gap= 0.472 Goal= None Shift= 0.000
|
|
Gap= 0.472 Goal= None Shift= 0.000
|
|
RMSDP=2.25D-06 MaxDP=2.65D-05 DE=-2.03D-06 OVMax= 3.21D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -230.722244985589 Delta-E= -0.000000009725 Rises=F Damp=F
|
|
DIIS: error= 6.60D-07 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -230.722244985589 IErMin= 7 ErrMin= 6.60D-07
|
|
ErrMax= 6.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 1.74D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.548D-04-0.159D-03-0.159D-02-0.830D-02 0.646D-01-0.318D+00
|
|
Coeff-Com: 0.126D+01
|
|
Coeff: 0.548D-04-0.159D-03-0.159D-02-0.830D-02 0.646D-01-0.318D+00
|
|
Coeff: 0.126D+01
|
|
Gap= 0.472 Goal= None Shift= 0.000
|
|
Gap= 0.472 Goal= None Shift= 0.000
|
|
RMSDP=1.65D-07 MaxDP=1.83D-06 DE=-9.72D-09 OVMax= 3.10D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -230.722244985706 Delta-E= -0.000000000117 Rises=F Damp=F
|
|
DIIS: error= 8.68D-08 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -230.722244985706 IErMin= 8 ErrMin= 8.68D-08
|
|
ErrMax= 8.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-12 BMatP= 2.02D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.721D-05 0.193D-04 0.210D-03 0.109D-02-0.850D-02 0.446D-01
|
|
Coeff-Com: -0.242D+00 0.120D+01
|
|
Coeff: -0.721D-05 0.193D-04 0.210D-03 0.109D-02-0.850D-02 0.446D-01
|
|
Coeff: -0.242D+00 0.120D+01
|
|
Gap= 0.472 Goal= None Shift= 0.000
|
|
Gap= 0.472 Goal= None Shift= 0.000
|
|
RMSDP=1.30D-08 MaxDP=1.89D-07 DE=-1.17D-10 OVMax= 3.27D-07
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -230.722244985703 Delta-E= 0.000000000003 Rises=F Damp=F
|
|
DIIS: error= 1.32D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 8 EnMin= -230.722244985706 IErMin= 9 ErrMin= 1.32D-08
|
|
ErrMax= 1.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-14 BMatP= 2.63D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.904D-06-0.209D-05-0.258D-04-0.131D-03 0.103D-02-0.557D-02
|
|
Coeff-Com: 0.374D-01-0.297D+00 0.126D+01
|
|
Coeff: 0.904D-06-0.209D-05-0.258D-04-0.131D-03 0.103D-02-0.557D-02
|
|
Coeff: 0.374D-01-0.297D+00 0.126D+01
|
|
Gap= 0.472 Goal= None Shift= 0.000
|
|
Gap= 0.472 Goal= None Shift= 0.000
|
|
RMSDP=1.91D-09 MaxDP=2.57D-08 DE= 3.01D-12 OVMax= 5.76D-08
|
|
|
|
SCF Done: E(UHF) = -230.722244986 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.19D-08 -V/T= 2.0008
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 2.305483642672D+02 PE=-9.446987345739D+02 EE= 2.795483060915D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Tue Nov 3 17:12:19 2020, MaxMem= 33554432 cpu: 997.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 1.10D-04
|
|
Largest core mixing into a valence orbital is 5.08D-05
|
|
Largest valence mixing into a core orbital is 1.10D-04
|
|
Largest core mixing into a valence orbital is 5.08D-05
|
|
Range of M.O.s used for correlation: 7 114
|
|
NBasis= 114 NAE= 21 NBE= 21 NFC= 6 NFV= 0
|
|
NROrb= 108 NOA= 15 NOB= 15 NVA= 93 NVB= 93
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.12852847D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.12852847D+02
|
|
|
|
Leave Link 801 at Tue Nov 3 17:12:25 2020, MaxMem= 33554432 cpu: 5.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=5 ISComp=1.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 108 LenV= 33020829
|
|
LASXX= 17667846 LTotXX= 17667846 LenRXX= 52312842
|
|
LTotAB= 34644996 MaxLAS= 12807936 LenRXY= 0
|
|
NonZer= 69980688 LenScr= 106168320 LnRSAI= 25380864
|
|
LnScr1= 38666240 LExtra= 0 Total= 222528266
|
|
MaxDsk= -1 SrtSym= T ITran= 5
|
|
DoSDTr: NPSUse= 8
|
|
JobTyp=1 Pass 1: I= 1 to 108.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Begin second half transformation for I= 10.
|
|
Begin second half transformation for I= 20.
|
|
Begin second half transformation for I= 30.
|
|
Begin second half transformation for I= 40.
|
|
Begin second half transformation for I= 50.
|
|
Begin second half transformation for I= 60.
|
|
Begin second half transformation for I= 70.
|
|
Begin second half transformation for I= 80.
|
|
Begin second half transformation for I= 90.
|
|
Begin second half transformation for I= 100.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 108 LenV= 33020829
|
|
LASXX= 17667846 LTotXX= 17667846 LenRXX= 17667846
|
|
LTotAB= 0 MaxLAS= 12807936 LenRXY= 0
|
|
NonZer= 35335692 LenScr= 53477376 LnRSAI= 25380864
|
|
LnScr1= 38666240 LExtra= 0 Total= 135192326
|
|
MaxDsk= -1 SrtSym= T ITran= 5
|
|
DoSDTr: NPSUse= 8
|
|
JobTyp=2 Pass 1: I= 1 to 108.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Begin second half transformation for I= 10.
|
|
Begin second half transformation for I= 20.
|
|
Begin second half transformation for I= 30.
|
|
Begin second half transformation for I= 40.
|
|
Begin second half transformation for I= 50.
|
|
Begin second half transformation for I= 60.
|
|
Begin second half transformation for I= 70.
|
|
Begin second half transformation for I= 80.
|
|
Begin second half transformation for I= 90.
|
|
Begin second half transformation for I= 100.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.4121735471D-01 E2= -0.1026287209D+00
|
|
alpha-beta T2 = 0.2154724210D+00 E2= -0.5770746358D+00
|
|
beta-beta T2 = 0.4121735471D-01 E2= -0.1026287209D+00
|
|
ANorm= 0.1139257271D+01
|
|
E2 = -0.7823320776D+00 EUMP2 = -0.23150457706333D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.23072224499D+03 E(PMP2)= -0.23150457706D+03
|
|
Leave Link 804 at Tue Nov 3 18:24:45 2020, MaxMem= 33554432 cpu: 4339.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l916.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 6 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=F.
|
|
Using DO4UQ or CC4UQ for 2nd and later iterations.
|
|
MP4(SDTQ)
|
|
=========
|
|
E(PMP3)= -0.23153863213D+03
|
|
MP4(D)= -0.20595510D-01
|
|
MP4(S)= -0.55264691D-02
|
|
MP4(R+Q)= 0.22165734D-01
|
|
Time for triples= 1171.06 seconds.
|
|
MP4(T)= -0.38196524D-01
|
|
E3= -0.34055065D-01 EUMP3= -0.23153863213D+03
|
|
E4(DQ)= 0.15702246D-02 UMP4(DQ)= -0.23153706190D+03
|
|
E4(SDQ)= -0.39562444D-02 UMP4(SDQ)= -0.23154258837D+03
|
|
E4(SDTQ)= -0.42152769D-01 UMP4(SDTQ)= -0.23158078490D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
E(VAR1)= -0.23135124773D+03 E(CISD,4)= -0.23133169180D+03
|
|
Largest amplitude= 6.89D-02
|
|
|
|
S**2, projected HF & approx projected MPn energies after annihilation of
|
|
unwanted spin states (see manual for definitions):
|
|
|
|
spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4
|
|
annihilated
|
|
s+1 0.00000 0.00000 -230.722245 -231.504577 -231.538632 -231.580785
|
|
s+1,s+2 0.00000 0.00000 -230.722245 -231.504577 -231.538632 -231.580785
|
|
s+1 to s+3 0.00000 0.00000 -230.722245 -231.504577 -231.538632 -231.580785
|
|
s+1 to s+4 0.00000 0.00000 -230.722245 -231.504577 -231.538632 -231.580785
|
|
s+1 to s+5 0.00000 0.00000 -230.722245
|
|
s+1 to s+6 0.00000 0.00000 -230.722245
|
|
|
|
Leave Link 916 at Tue Nov 3 18:48:20 2020, MaxMem= 33554432 cpu: 1414.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l915.exe)
|
|
UMP5: MDV= 33554432.
|
|
Frozen-core window: NFC= 6 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
MP5
|
|
===
|
|
Saving the triples amplitudes on disk, using 1371327160 words of disk space.
|
|
Time for triples= 5684.42 seconds.
|
|
Disk space used for TT scratch files : 2714704875 words
|
|
E5TTaaa = -0.18003099D-04
|
|
Memory failure in Transp: NI= 93 NJ= 29190375 MDV= 33554216.
|
|
Error termination via Lnk1e in /share/apps/gaussian/g09d01/nehalem/g09/l915.exe at Wed Nov 4 03:59:03 2020.
|
|
Job cpu time: 0 days 11 hours 5 minutes 37.8 seconds.
|
|
File lengths (MBytes): RWF= 74371 Int= 0 D2E= 0 Chk= 1 Scr= 1
|