547 lines
28 KiB
Plaintext
547 lines
28 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=triazine_MP5.inp
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Output=triazine_MP5.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145066/Gau-5343.inp" -scrdir="/mnt/beegfs/tmpdir/1145066/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 5344.
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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 16:53:50 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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triazine
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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. -2.11415 -1.2206
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C 0. 0. 2.44121
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C 0. 2.11415 -1.2206
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N 0. -2.24625 1.29687
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N 0. 2.24625 1.29687
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N 0. 0. -2.59374
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H 0. 3.88297 -2.24183
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H 0. -3.88297 -2.24183
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H 0. 0. 4.48366
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NAtoms= 9 NQM= 9 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
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IAtWgt= 12 12 12 14 14 14 1 1 1
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AtmWgt= 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250
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NucSpn= 0 0 0 2 2 2 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
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NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000 0.0000000 0.4037610 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460
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AtZNuc= 6.0000000 6.0000000 6.0000000 7.0000000 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Tue Nov 3 16:53:51 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 -1.118759 -0.645916
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2 6 0 0.000000 0.000000 1.291831
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3 6 0 0.000000 1.118759 -0.645916
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4 7 0 0.000000 -1.188663 0.686275
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5 7 0 0.000000 1.188663 0.686275
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6 7 0 0.000000 0.000000 -1.372550
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7 1 0 0.000000 2.054778 -1.186326
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8 1 0 0.000000 -2.054778 -1.186326
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9 1 0 0.000000 0.000000 2.372653
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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 2.237517 0.000000
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3 C 2.237517 2.237517 0.000000
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4 N 1.334023 1.334023 2.664381 0.000000
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5 N 2.664381 1.334023 1.334023 2.377326 0.000000
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6 N 1.334023 2.664381 1.334023 2.377326 2.377326
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7 H 3.219220 3.219220 1.080822 3.745203 2.063199
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8 H 1.080822 3.219220 3.219220 2.063199 3.745203
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9 H 3.219220 1.080822 3.219220 2.063199 2.063199
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6 7 8 9
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6 N 0.000000
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7 H 2.063199 0.000000
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8 H 2.063199 4.109555 0.000000
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9 H 3.745203 4.109555 4.109555 0.000000
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Stoichiometry C3H3N3
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Framework group D3H[3C2(N.CH)]
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Deg. of freedom 3
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Full point group D3H NOp 12
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C2 NOp 2
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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 1.291831 0.000000
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2 6 0 1.118759 -0.645916 0.000000
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3 6 0 -1.118759 -0.645916 0.000000
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4 7 0 1.188663 0.686275 0.000000
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5 7 0 0.000000 -1.372550 0.000000
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6 7 0 -1.188663 0.686275 0.000000
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7 1 0 -2.054778 -1.186326 0.000000
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8 1 0 0.000000 2.372653 0.000000
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9 1 0 2.054778 -1.186326 0.000000
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---------------------------------------------------------------------
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Rotational constants (GHZ): 6.4692960 6.4692960 3.2346480
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Leave Link 202 at Tue Nov 3 16:53:51 2020, MaxMem= 33554432 cpu: 0.3
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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 147 were deleted.
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There are 45 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 11 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 33 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 16 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 41 symmetry adapted basis functions of A1 symmetry.
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There are 11 symmetry adapted basis functions of A2 symmetry.
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There are 31 symmetry adapted basis functions of B1 symmetry.
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There are 16 symmetry adapted basis functions of B2 symmetry.
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99 basis functions, 219 primitive gaussians, 105 cartesian basis functions
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21 alpha electrons 21 beta electrons
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nuclear repulsion energy 212.1077265237 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= 9 NActive= 9 NUniq= 3 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 16:53:52 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= 99 RedAO= T EigKep= 6.27D-03 NBF= 41 11 31 16
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NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 41 11 31 16
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Leave Link 302 at Tue Nov 3 16:54:26 2020, MaxMem= 33554432 cpu: 33.6
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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 16:54:28 2020, MaxMem= 33554432 cpu: 1.5
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+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= -278.881984857295
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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 (A1') (E') (E') (A1') (E') (E') (A1') (E') (E')
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(E') (E') (A2') (A1') (A2") (E') (E') (A1') (E")
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(E") (E') (E')
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Virtual (E") (E") (A2") (A1') (E') (E') (E') (E') (A1')
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(E') (E') (A2') (A2") (E') (E') (A1') (E') (E')
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(E") (E") (A2') (A1') (E') (E') (A1') (E") (E")
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(E') (E') (A1') (A2") (E') (E') (A2") (A1") (E")
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(E") (A2') (E') (E') (E") (E") (A1') (A1') (E')
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(E') (A2') (E') (E') (E') (E') (A2") (A1') (E")
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(E") (E') (E') (E') (E') (E") (E") (A1') (A2')
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(E") (E") (E') (E') (A2") (E') (E') (A1") (A1')
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(E') (E') (A2') (E') (E') (A1')
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Beta Orbitals:
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Occupied (A1') (E') (E') (A1') (E') (E') (A1') (E') (E')
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(E') (E') (A2') (A1') (A2") (E') (E') (A1') (E")
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(E") (E') (E')
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Virtual (E") (E") (A2") (A1') (E') (E') (E') (E') (A1')
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(E') (E') (A2') (A2") (E') (E') (A1') (E') (E')
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(E") (E") (A2') (A1') (E') (E') (A1') (E") (E")
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(E') (E') (A1') (A2") (E') (E') (A2") (A1") (E")
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(E") (A2') (E') (E') (E") (E") (A1') (A1') (E')
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(E') (A2') (E') (E') (E') (E') (A2") (A1') (E")
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(E") (E') (E') (E') (E') (E") (E") (A1') (A2')
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(E") (E") (E') (E') (A2") (E') (E') (A1") (A1')
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(E') (E') (A2') (E') (E') (A1')
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The electronic state of the initial guess is 1-A1'.
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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 16:54:57 2020, MaxMem= 33554432 cpu: 28.9
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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=15530025.
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IVT= 53863 IEndB= 53863 NGot= 33554432 MDV= 27068203
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LenX= 27068203 LenY= 27056737
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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= 4950 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= -278.599169043170
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DIIS: error= 3.06D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -278.599169043170 IErMin= 1 ErrMin= 3.06D-02
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ErrMax= 3.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-01 BMatP= 7.46D-01
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IDIUse=3 WtCom= 6.94D-01 WtEn= 3.06D-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= 0.525 Goal= None Shift= 0.000
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Gap= 0.525 Goal= None Shift= 0.000
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GapD= 0.525 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=4.47D-03 MaxDP=6.46D-02 OVMax= 8.26D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -278.707202398900 Delta-E= -0.108033355730 Rises=F Damp=F
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DIIS: error= 7.13D-03 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -278.707202398900 IErMin= 2 ErrMin= 7.13D-03
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ErrMax= 7.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-02 BMatP= 7.46D-01
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IDIUse=3 WtCom= 9.29D-01 WtEn= 7.13D-02
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Coeff-Com: 0.940D-01 0.906D+00
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: 0.873D-01 0.913D+00
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Gap= 0.537 Goal= None Shift= 0.000
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Gap= 0.537 Goal= None Shift= 0.000
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RMSDP=1.13D-03 MaxDP=1.89D-02 DE=-1.08D-01 OVMax= 2.82D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -278.715901925053 Delta-E= -0.008699526154 Rises=F Damp=F
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DIIS: error= 3.25D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -278.715901925053 IErMin= 3 ErrMin= 3.25D-03
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ErrMax= 3.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-03 BMatP= 4.56D-02
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IDIUse=3 WtCom= 9.67D-01 WtEn= 3.25D-02
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Coeff-Com: -0.258D-01 0.237D+00 0.789D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.250D-01 0.229D+00 0.796D+00
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Gap= 0.533 Goal= None Shift= 0.000
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Gap= 0.533 Goal= None Shift= 0.000
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RMSDP=2.75D-04 MaxDP=5.56D-03 DE=-8.70D-03 OVMax= 6.37D-03
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Cycle 4 Pass 1 IDiag 1:
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E= -278.717242545569 Delta-E= -0.001340620516 Rises=F Damp=F
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DIIS: error= 6.25D-04 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -278.717242545569 IErMin= 4 ErrMin= 6.25D-04
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ErrMax= 6.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.85D-05 BMatP= 6.91D-03
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IDIUse=3 WtCom= 9.94D-01 WtEn= 6.25D-03
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Coeff-Com: -0.289D-02-0.966D-02 0.174D-01 0.995D+00
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.287D-02-0.960D-02 0.173D-01 0.995D+00
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Gap= 0.533 Goal= None Shift= 0.000
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Gap= 0.533 Goal= None Shift= 0.000
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RMSDP=7.48D-05 MaxDP=1.51D-03 DE=-1.34D-03 OVMax= 3.19D-03
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|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -278.717299084105 Delta-E= -0.000056538535 Rises=F Damp=F
|
|
DIIS: error= 2.17D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -278.717299084105 IErMin= 5 ErrMin= 2.17D-04
|
|
ErrMax= 2.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-05 BMatP= 9.85D-05
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.17D-03
|
|
Coeff-Com: 0.139D-02-0.159D-01-0.738D-01 0.102D+00 0.987D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.138D-02-0.158D-01-0.736D-01 0.101D+00 0.987D+00
|
|
Gap= 0.533 Goal= None Shift= 0.000
|
|
Gap= 0.533 Goal= None Shift= 0.000
|
|
RMSDP=3.37D-05 MaxDP=5.08D-04 DE=-5.65D-05 OVMax= 1.40D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -278.717313335750 Delta-E= -0.000014251645 Rises=F Damp=F
|
|
DIIS: error= 1.60D-04 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -278.717313335750 IErMin= 6 ErrMin= 1.60D-04
|
|
ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-06 BMatP= 2.77D-05
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03
|
|
Coeff-Com: 0.298D-03 0.369D-02-0.463D-02-0.793D-01-0.219D+00 0.130D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.297D-03 0.368D-02-0.462D-02-0.791D-01-0.218D+00 0.130D+01
|
|
Gap= 0.533 Goal= None Shift= 0.000
|
|
Gap= 0.533 Goal= None Shift= 0.000
|
|
RMSDP=2.19D-05 MaxDP=4.05D-04 DE=-1.43D-05 OVMax= 1.19D-03
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -278.717318061825 Delta-E= -0.000004726075 Rises=F Damp=F
|
|
DIIS: error= 7.18D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -278.717318061825 IErMin= 7 ErrMin= 7.18D-05
|
|
ErrMax= 7.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 4.62D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.382D-03 0.190D-02 0.105D-01 0.566D-01-0.133D+00-0.755D+00
|
|
Coeff-Com: 0.182D+01
|
|
Coeff: -0.382D-03 0.190D-02 0.105D-01 0.566D-01-0.133D+00-0.755D+00
|
|
Coeff: 0.182D+01
|
|
Gap= 0.533 Goal= None Shift= 0.000
|
|
Gap= 0.533 Goal= None Shift= 0.000
|
|
RMSDP=1.67D-05 MaxDP=3.09D-04 DE=-4.73D-06 OVMax= 9.24D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -278.717319371331 Delta-E= -0.000001309506 Rises=F Damp=F
|
|
DIIS: error= 7.43D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -278.717319371331 IErMin= 8 ErrMin= 7.43D-06
|
|
ErrMax= 7.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-08 BMatP= 1.08D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.137D-03-0.910D-03-0.507D-02-0.131D-01 0.587D-01 0.225D+00
|
|
Coeff-Com: -0.698D+00 0.143D+01
|
|
Coeff: 0.137D-03-0.910D-03-0.507D-02-0.131D-01 0.587D-01 0.225D+00
|
|
Coeff: -0.698D+00 0.143D+01
|
|
Gap= 0.533 Goal= None Shift= 0.000
|
|
Gap= 0.533 Goal= None Shift= 0.000
|
|
RMSDP=2.08D-06 MaxDP=3.17D-05 DE=-1.31D-06 OVMax= 9.76D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -278.717319389127 Delta-E= -0.000000017796 Rises=F Damp=F
|
|
DIIS: error= 6.54D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -278.717319389127 IErMin= 9 ErrMin= 6.54D-07
|
|
ErrMax= 6.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-10 BMatP= 2.16D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.326D-04 0.230D-03 0.127D-02 0.306D-02-0.155D-01-0.533D-01
|
|
Coeff-Com: 0.174D+00-0.438D+00 0.133D+01
|
|
Coeff: -0.326D-04 0.230D-03 0.127D-02 0.306D-02-0.155D-01-0.533D-01
|
|
Coeff: 0.174D+00-0.438D+00 0.133D+01
|
|
Gap= 0.533 Goal= None Shift= 0.000
|
|
Gap= 0.533 Goal= None Shift= 0.000
|
|
RMSDP=2.28D-07 MaxDP=2.39D-06 DE=-1.78D-08 OVMax= 7.97D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -278.717319389289 Delta-E= -0.000000000162 Rises=F Damp=F
|
|
DIIS: error= 5.35D-08 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -278.717319389289 IErMin=10 ErrMin= 5.35D-08
|
|
ErrMax= 5.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-12 BMatP= 2.07D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.567D-05-0.407D-04-0.228D-03-0.525D-03 0.285D-02 0.905D-02
|
|
Coeff-Com: -0.310D-01 0.826D-01-0.318D+00 0.126D+01
|
|
Coeff: 0.567D-05-0.407D-04-0.228D-03-0.525D-03 0.285D-02 0.905D-02
|
|
Coeff: -0.310D-01 0.826D-01-0.318D+00 0.126D+01
|
|
Gap= 0.533 Goal= None Shift= 0.000
|
|
Gap= 0.533 Goal= None Shift= 0.000
|
|
RMSDP=2.55D-08 MaxDP=2.40D-07 DE=-1.62D-10 OVMax= 7.17D-07
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -278.717319389288 Delta-E= 0.000000000001 Rises=F Damp=F
|
|
DIIS: error= 7.66D-09 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=10 EnMin= -278.717319389289 IErMin=11 ErrMin= 7.66D-09
|
|
ErrMax= 7.66D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-14 BMatP= 2.33D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.891D-06 0.638D-05 0.365D-04 0.704D-04-0.446D-03-0.129D-02
|
|
Coeff-Com: 0.464D-02-0.129D-01 0.545D-01-0.301D+00 0.126D+01
|
|
Coeff: -0.891D-06 0.638D-05 0.365D-04 0.704D-04-0.446D-03-0.129D-02
|
|
Coeff: 0.464D-02-0.129D-01 0.545D-01-0.301D+00 0.126D+01
|
|
Gap= 0.533 Goal= None Shift= 0.000
|
|
Gap= 0.533 Goal= None Shift= 0.000
|
|
RMSDP=3.52D-09 MaxDP=4.37D-08 DE= 1.48D-12 OVMax= 5.81D-08
|
|
|
|
SCF Done: E(UHF) = -278.717319389 A.U. after 11 cycles
|
|
NFock= 11 Conv=0.35D-08 -V/T= 2.0013
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 2.783547094860D+02 PE=-1.075797213163D+03 EE= 3.066174577640D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Tue Nov 3 17:03:47 2020, MaxMem= 33554432 cpu: 529.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 1.10D-04
|
|
Largest core mixing into a valence orbital is 5.18D-05
|
|
Largest valence mixing into a core orbital is 1.10D-04
|
|
Largest core mixing into a valence orbital is 5.18D-05
|
|
Range of M.O.s used for correlation: 7 99
|
|
NBasis= 99 NAE= 21 NBE= 21 NFC= 6 NFV= 0
|
|
NROrb= 93 NOA= 15 NOB= 15 NVA= 78 NVB= 78
|
|
Leave Link 801 at Tue Nov 3 17:03:52 2020, MaxMem= 33554432 cpu: 4.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=5 ISComp=1.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 93 LenV= 33126627
|
|
LASXX= 9836646 LTotXX= 9836646 LenRXX= 28942287
|
|
LTotAB= 19105641 MaxLAS= 14162040 LenRXY= 0
|
|
NonZer= 38778933 LenScr= 58392576 LnRSAI= 28022760
|
|
LnScr1= 42598400 LExtra= 0 Total= 157956023
|
|
MaxDsk= -1 SrtSym= T ITran= 5
|
|
DoSDTr: NPSUse= 8
|
|
JobTyp=1 Pass 1: I= 1 to 93.
|
|
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.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 93 LenV= 33126627
|
|
LASXX= 9836646 LTotXX= 9836646 LenRXX= 9836646
|
|
LTotAB= 0 MaxLAS= 14162040 LenRXY= 0
|
|
NonZer= 19673292 LenScr= 30146560 LnRSAI= 28022760
|
|
LnScr1= 42598400 LExtra= 0 Total= 110604366
|
|
MaxDsk= -1 SrtSym= T ITran= 5
|
|
DoSDTr: NPSUse= 8
|
|
JobTyp=2 Pass 1: I= 1 to 93.
|
|
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.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.4193882719D-01 E2= -0.1167736652D+00
|
|
alpha-beta T2 = 0.2114392734D+00 E2= -0.6169719519D+00
|
|
beta-beta T2 = 0.4193882719D-01 E2= -0.1167736652D+00
|
|
ANorm= 0.1138119909D+01
|
|
E2 = -0.8505192823D+00 EUMP2 = -0.27956783867157D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.27871731939D+03 E(PMP2)= -0.27956783867D+03
|
|
Leave Link 804 at Tue Nov 3 17:56:26 2020, MaxMem= 33554432 cpu: 3153.6
|
|
(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)= -0.27958091253D+03
|
|
MP4(D)= -0.21713223D-01
|
|
MP4(S)= -0.10090077D-01
|
|
MP4(R+Q)= 0.22546701D-01
|
|
Time for triples= 645.23 seconds.
|
|
MP4(T)= -0.43868062D-01
|
|
E3= -0.13073857D-01 EUMP3= -0.27958091253D+03
|
|
E4(DQ)= 0.83347755D-03 UMP4(DQ)= -0.27958007905D+03
|
|
E4(SDQ)= -0.92565996D-02 UMP4(SDQ)= -0.27959016913D+03
|
|
E4(SDTQ)= -0.53124662D-01 UMP4(SDTQ)= -0.27963403719D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
E(VAR1)= -0.27938402351D+03 E(CISD,4)= -0.27936154309D+03
|
|
Largest amplitude= 6.54D-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 -278.717319 -279.567839 -279.580913 -279.634037
|
|
s+1,s+2 0.00000 0.00000 -278.717319 -279.567839 -279.580913 -279.634037
|
|
s+1 to s+3 0.00000 0.00000 -278.717319 -279.567839 -279.580913 -279.634037
|
|
s+1 to s+4 0.00000 0.00000 -278.717319 -279.567839 -279.580913 -279.634037
|
|
s+1 to s+5 0.00000 0.00000 -278.717319
|
|
s+1 to s+6 0.00000 0.00000 -278.717319
|
|
|
|
Leave Link 916 at Tue Nov 3 18:10:36 2020, MaxMem= 33554432 cpu: 849.6
|
|
(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 807066260 words of disk space.
|
|
Time for triples= 2842.34 seconds.
|
|
Disk space used for TT scratch files : 1601613000 words
|
|
E5TTaaa = 0.24627453D-04
|
|
Memory failure in Transp: NI= 78 NJ= 20533500 MDV= 33554246.
|
|
Error termination via Lnk1e in /share/apps/gaussian/g09d01/nehalem/g09/l915.exe at Wed Nov 4 02:14:39 2020.
|
|
Job cpu time: 0 days 9 hours 20 minutes 48.1 seconds.
|
|
File lengths (MBytes): RWF= 43758 Int= 0 D2E= 0 Chk= 1 Scr= 1
|