565 lines
29 KiB
Plaintext
565 lines
29 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=pyridazine_MP5.inp
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Output=pyridazine_MP5.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145063/Gau-6592.inp" -scrdir="/mnt/beegfs/tmpdir/1145063/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 6593.
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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 16:53:35 2020, MaxMem= 0 cpu: 0.4
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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----------
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pyridazine
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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. 1.30151 -2.31553
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C 0. -1.30151 -2.31553
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C 0. 2.49272 0.03513
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C 0. -2.49272 0.03513
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N 0. 1.26228 2.23105
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N 0. -1.26228 2.23105
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H 0. 4.52804 0.193
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H 0. -4.52804 0.193
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H 0. 2.39011 -4.03968
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H 0. -2.39011 -4.03968
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NAtoms= 10 NQM= 10 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 14 14 1 1 1 1
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AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250
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NucSpn= 0 0 0 0 2 2 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 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460
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AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Tue Nov 3 16:53:36 2020, MaxMem= 33554432 cpu: 0.5
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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 0.688729 -1.225325
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2 6 0 0.000000 -0.688729 -1.225325
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3 6 0 0.000000 1.319090 0.018592
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4 6 0 0.000000 -1.319090 0.018592
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5 7 0 0.000000 0.667971 1.180619
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6 7 0 0.000000 -0.667971 1.180619
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7 1 0 0.000000 2.396136 0.102130
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8 1 0 0.000000 -2.396136 0.102130
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9 1 0 0.000000 1.264794 -2.137705
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10 1 0 0.000000 -1.264794 -2.137705
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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 1.377457 0.000000
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3 C 1.394520 2.361920 0.000000
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4 C 2.361920 1.394520 2.638180 0.000000
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5 N 2.406034 2.762101 1.332014 2.301895 0.000000
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6 N 2.762101 2.406034 2.301895 1.332014 1.335942
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7 H 2.162725 3.358352 1.080281 3.716166 2.037080
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8 H 3.358352 2.162725 3.716166 1.080281 3.248368
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9 H 1.079022 2.156082 2.156981 3.365424 3.371568
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10 H 2.156082 1.079022 3.365424 2.156981 3.840164
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6 7 8 9 10
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6 N 0.000000
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7 H 3.248368 0.000000
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8 H 2.037080 4.792273 0.000000
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9 H 3.840164 2.509342 4.291768 0.000000
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10 H 3.371568 4.291768 2.509342 2.529589 0.000000
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Stoichiometry C4H4N2
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Framework group C2V[SGV(C4H4N2)]
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Deg. of freedom 9
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Full point group C2V NOp 4
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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 0.688729 1.177152
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2 6 0 0.000000 -0.688729 1.177152
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3 6 0 0.000000 1.319090 -0.066765
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4 6 0 0.000000 -1.319090 -0.066765
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5 7 0 0.000000 0.667971 -1.228792
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6 7 0 0.000000 -0.667971 -1.228792
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7 1 0 0.000000 2.396136 -0.150303
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8 1 0 0.000000 -2.396136 -0.150303
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9 1 0 0.000000 1.264794 2.089532
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10 1 0 0.000000 -1.264794 2.089532
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---------------------------------------------------------------------
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Rotational constants (GHZ): 6.2828799 5.9942090 3.0675753
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Leave Link 202 at Tue Nov 3 16:53:37 2020, MaxMem= 33554432 cpu: 0.5
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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 152 were deleted.
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There are 41 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 14 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 14 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 41 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 38 symmetry adapted basis functions of A1 symmetry.
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There are 14 symmetry adapted basis functions of A2 symmetry.
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There are 14 symmetry adapted basis functions of B1 symmetry.
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There are 38 symmetry adapted basis functions of B2 symmetry.
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104 basis functions, 226 primitive gaussians, 110 cartesian basis functions
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21 alpha electrons 21 beta electrons
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nuclear repulsion energy 208.2702930851 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= 10 NActive= 10 NUniq= 5 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 16:53:38 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= 104 RedAO= T EigKep= 7.26D-04 NBF= 38 14 14 38
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NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 38 14 14 38
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Leave Link 302 at Tue Nov 3 16:53:55 2020, MaxMem= 33554432 cpu: 16.5
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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 16:53:57 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= 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= -262.913586782164
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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 (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2)
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(A1) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (A1) (A2)
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(B2)
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Virtual (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2)
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(A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1)
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(B1) (B2) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (B2)
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(B1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2)
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(B1) (A2) (B2) (B2) (A1) (A1) (B1) (A1) (A2) (B2)
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(A1) (B1) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (A1)
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(A2) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B1) (A1)
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(B2) (A1) (A2) (B2) (A1) (A2) (A1) (B2) (B2) (A1)
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(B2) (B2) (B2)
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Beta Orbitals:
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Occupied (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2)
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(A1) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (A1) (A2)
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(B2)
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Virtual (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2)
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(A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1)
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(B1) (B2) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (B2)
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(B1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2)
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(B1) (A2) (B2) (B2) (A1) (A1) (B1) (A1) (A2) (B2)
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(A1) (B1) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (A1)
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(A2) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B1) (A1)
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(B2) (A1) (A2) (B2) (A1) (A2) (A1) (B2) (B2) (A1)
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(B2) (B2) (B2)
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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 16:54:11 2020, MaxMem= 33554432 cpu: 13.6
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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=18889410.
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IVT= 56822 IEndB= 56822 NGot= 33554432 MDV= 25662599
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LenX= 25662599 LenY= 25650058
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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= 5460 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= -262.509732582655
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DIIS: error= 5.33D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -262.509732582655 IErMin= 1 ErrMin= 5.33D-02
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ErrMax= 5.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-01 BMatP= 8.04D-01
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IDIUse=3 WtCom= 4.67D-01 WtEn= 5.33D-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= 0.484 Goal= None Shift= 0.000
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Gap= 0.484 Goal= None Shift= 0.000
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GapD= 0.484 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=5.36D-03 MaxDP=7.67D-02 OVMax= 1.16D-01
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Cycle 2 Pass 1 IDiag 1:
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E= -262.650260297354 Delta-E= -0.140527714699 Rises=F Damp=F
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DIIS: error= 1.11D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -262.650260297354 IErMin= 2 ErrMin= 1.11D-02
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ErrMax= 1.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.81D-02 BMatP= 8.04D-01
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IDIUse=3 WtCom= 8.89D-01 WtEn= 1.11D-01
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Coeff-Com: 0.149D+00 0.851D+00
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: 0.132D+00 0.868D+00
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Gap= 0.476 Goal= None Shift= 0.000
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Gap= 0.476 Goal= None Shift= 0.000
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RMSDP=1.50D-03 MaxDP=2.05D-02 DE=-1.41D-01 OVMax= 5.18D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -262.666076086125 Delta-E= -0.015815788771 Rises=F Damp=F
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DIIS: error= 7.06D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -262.666076086125 IErMin= 3 ErrMin= 7.06D-03
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ErrMax= 7.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-02 BMatP= 7.81D-02
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IDIUse=3 WtCom= 9.29D-01 WtEn= 7.06D-02
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Coeff-Com: -0.126D-01 0.272D+00 0.740D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.117D-01 0.253D+00 0.759D+00
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Gap= 0.474 Goal= None Shift= 0.000
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Gap= 0.474 Goal= None Shift= 0.000
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RMSDP=6.35D-04 MaxDP=9.03D-03 DE=-1.58D-02 OVMax= 2.54D-02
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Cycle 4 Pass 1 IDiag 1:
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E= -262.669593976250 Delta-E= -0.003517890125 Rises=F Damp=F
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DIIS: error= 1.97D-03 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -262.669593976250 IErMin= 4 ErrMin= 1.97D-03
|
|
ErrMax= 1.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-03 BMatP= 1.47D-02
|
|
IDIUse=3 WtCom= 9.80D-01 WtEn= 1.97D-02
|
|
Coeff-Com: -0.104D-01 0.297D-01 0.240D+00 0.740D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.102D-01 0.292D-01 0.236D+00 0.745D+00
|
|
Gap= 0.473 Goal= None Shift= 0.000
|
|
Gap= 0.473 Goal= None Shift= 0.000
|
|
RMSDP=1.41D-04 MaxDP=3.06D-03 DE=-3.52D-03 OVMax= 5.68D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -262.669858855286 Delta-E= -0.000264879037 Rises=F Damp=F
|
|
DIIS: error= 3.93D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -262.669858855286 IErMin= 5 ErrMin= 3.93D-04
|
|
ErrMax= 3.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-05 BMatP= 1.05D-03
|
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.93D-03
|
|
Coeff-Com: -0.125D-03-0.175D-01-0.364D-01 0.580D-01 0.996D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.124D-03-0.175D-01-0.363D-01 0.578D-01 0.996D+00
|
|
Gap= 0.473 Goal= None Shift= 0.000
|
|
Gap= 0.473 Goal= None Shift= 0.000
|
|
RMSDP=5.37D-05 MaxDP=5.98D-04 DE=-2.65D-04 OVMax= 1.28D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -262.669871641348 Delta-E= -0.000012786061 Rises=F Damp=F
|
|
DIIS: error= 9.70D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -262.669871641348 IErMin= 6 ErrMin= 9.70D-05
|
|
ErrMax= 9.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-06 BMatP= 3.20D-05
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.513D-03-0.169D-02-0.122D-01-0.435D-01-0.346D-01 0.109D+01
|
|
Coeff: 0.513D-03-0.169D-02-0.122D-01-0.435D-01-0.346D-01 0.109D+01
|
|
Gap= 0.473 Goal= None Shift= 0.000
|
|
Gap= 0.473 Goal= None Shift= 0.000
|
|
RMSDP=1.49D-05 MaxDP=1.56D-04 DE=-1.28D-05 OVMax= 5.87D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -262.669872996121 Delta-E= -0.000001354773 Rises=F Damp=F
|
|
DIIS: error= 4.87D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -262.669872996121 IErMin= 7 ErrMin= 4.87D-05
|
|
ErrMax= 4.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-07 BMatP= 1.52D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.131D-04 0.756D-03 0.160D-02-0.262D-02-0.415D-01-0.347D-02
|
|
Coeff-Com: 0.105D+01
|
|
Coeff: 0.131D-04 0.756D-03 0.160D-02-0.262D-02-0.415D-01-0.347D-02
|
|
Coeff: 0.105D+01
|
|
Gap= 0.473 Goal= None Shift= 0.000
|
|
Gap= 0.473 Goal= None Shift= 0.000
|
|
RMSDP=4.93D-06 MaxDP=7.41D-05 DE=-1.35D-06 OVMax= 3.36D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -262.669873292997 Delta-E= -0.000000296876 Rises=F Damp=F
|
|
DIIS: error= 3.61D-05 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -262.669873292997 IErMin= 8 ErrMin= 3.61D-05
|
|
ErrMax= 3.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-08 BMatP= 2.48D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.187D-03 0.633D-03 0.441D-02 0.152D-01 0.137D-01-0.397D+00
|
|
Coeff-Com: -0.538D-02 0.137D+01
|
|
Coeff: -0.187D-03 0.633D-03 0.441D-02 0.152D-01 0.137D-01-0.397D+00
|
|
Coeff: -0.538D-02 0.137D+01
|
|
Gap= 0.473 Goal= None Shift= 0.000
|
|
Gap= 0.473 Goal= None Shift= 0.000
|
|
RMSDP=4.99D-06 MaxDP=7.75D-05 DE=-2.97D-07 OVMax= 3.38D-04
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -262.669873434521 Delta-E= -0.000000141524 Rises=F Damp=F
|
|
DIIS: error= 7.78D-06 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -262.669873434521 IErMin= 9 ErrMin= 7.78D-06
|
|
ErrMax= 7.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-09 BMatP= 7.92D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.654D-04-0.330D-03-0.173D-02-0.606D-02 0.168D-02 0.148D+00
|
|
Coeff-Com: -0.710D-01-0.613D+00 0.154D+01
|
|
Coeff: 0.654D-04-0.330D-03-0.173D-02-0.606D-02 0.168D-02 0.148D+00
|
|
Coeff: -0.710D-01-0.613D+00 0.154D+01
|
|
Gap= 0.473 Goal= None Shift= 0.000
|
|
Gap= 0.473 Goal= None Shift= 0.000
|
|
RMSDP=1.57D-06 MaxDP=2.29D-05 DE=-1.42D-07 OVMax= 1.06D-04
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -262.669873445215 Delta-E= -0.000000010694 Rises=F Damp=F
|
|
DIIS: error= 1.01D-06 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -262.669873445215 IErMin=10 ErrMin= 1.01D-06
|
|
ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-10 BMatP= 6.21D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.175D-04 0.965D-04 0.540D-03 0.146D-02-0.111D-02-0.420D-01
|
|
Coeff-Com: 0.469D-01 0.156D+00-0.652D+00 0.149D+01
|
|
Coeff: -0.175D-04 0.965D-04 0.540D-03 0.146D-02-0.111D-02-0.420D-01
|
|
Coeff: 0.469D-01 0.156D+00-0.652D+00 0.149D+01
|
|
Gap= 0.473 Goal= None Shift= 0.000
|
|
Gap= 0.473 Goal= None Shift= 0.000
|
|
RMSDP=2.98D-07 MaxDP=4.26D-06 DE=-1.07D-08 OVMax= 1.87D-05
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -262.669873445634 Delta-E= -0.000000000419 Rises=F Damp=F
|
|
DIIS: error= 2.12D-07 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -262.669873445634 IErMin=11 ErrMin= 2.12D-07
|
|
ErrMax= 2.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-11 BMatP= 4.74D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.160D-05 0.538D-05 0.394D-04 0.131D-03 0.262D-03-0.359D-02
|
|
Coeff-Com: -0.257D-02 0.157D-01 0.162D-01-0.307D+00 0.128D+01
|
|
Coeff: -0.160D-05 0.538D-05 0.394D-04 0.131D-03 0.262D-03-0.359D-02
|
|
Coeff: -0.257D-02 0.157D-01 0.162D-01-0.307D+00 0.128D+01
|
|
Gap= 0.473 Goal= None Shift= 0.000
|
|
Gap= 0.473 Goal= None Shift= 0.000
|
|
RMSDP=5.99D-08 MaxDP=1.04D-06 DE=-4.19D-10 OVMax= 2.40D-06
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
E= -262.669873445653 Delta-E= -0.000000000019 Rises=F Damp=F
|
|
DIIS: error= 4.31D-08 at cycle 12 NSaved= 12.
|
|
NSaved=12 IEnMin=12 EnMin= -262.669873445653 IErMin=12 ErrMin= 4.31D-08
|
|
ErrMax= 4.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-13 BMatP= 2.38D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.112D-05-0.580D-05-0.315D-04-0.100D-03 0.147D-04 0.264D-02
|
|
Coeff-Com: -0.184D-02-0.103D-01 0.259D-01-0.837D-02-0.243D+00 0.124D+01
|
|
Coeff: 0.112D-05-0.580D-05-0.315D-04-0.100D-03 0.147D-04 0.264D-02
|
|
Coeff: -0.184D-02-0.103D-01 0.259D-01-0.837D-02-0.243D+00 0.124D+01
|
|
Gap= 0.473 Goal= None Shift= 0.000
|
|
Gap= 0.473 Goal= None Shift= 0.000
|
|
RMSDP=9.69D-09 MaxDP=1.44D-07 DE=-1.89D-11 OVMax= 4.36D-07
|
|
|
|
SCF Done: E(UHF) = -262.669873446 A.U. after 12 cycles
|
|
NFock= 12 Conv=0.97D-08 -V/T= 2.0011
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 2.623847730579D+02 PE=-1.029813881154D+03 EE= 2.964889415650D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Tue Nov 3 16:58:55 2020, MaxMem= 33554432 cpu: 283.1
|
|
(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 1.16D-04
|
|
Largest core mixing into a valence orbital is 5.37D-05
|
|
Largest valence mixing into a core orbital is 1.16D-04
|
|
Largest core mixing into a valence orbital is 5.37D-05
|
|
Range of M.O.s used for correlation: 7 104
|
|
NBasis= 104 NAE= 21 NBE= 21 NFC= 6 NFV= 0
|
|
NROrb= 98 NOA= 15 NOB= 15 NVA= 83 NVB= 83
|
|
Leave Link 801 at Tue Nov 3 16:59:00 2020, MaxMem= 33554432 cpu: 5.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=5 ISComp=1.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 98 LenV= 33095741
|
|
LASXX= 12072271 LTotXX= 12072271 LenRXX= 35604472
|
|
LTotAB= 23532201 MaxLAS= 15576561 LenRXY= 0
|
|
NonZer= 47676743 LenScr= 72810496 LnRSAI= 30838444
|
|
LnScr1= 46858240 LExtra= 0 Total= 186111652
|
|
MaxDsk= -1 SrtSym= T ITran= 5
|
|
DoSDTr: NPSUse= 8
|
|
JobTyp=1 Pass 1: I= 1 to 98.
|
|
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= 98 LenV= 33095741
|
|
LASXX= 12072271 LTotXX= 12072271 LenRXX= 12072271
|
|
LTotAB= 0 MaxLAS= 15576561 LenRXY= 0
|
|
NonZer= 24144542 LenScr= 36765696 LnRSAI= 30838444
|
|
LnScr1= 46858240 LExtra= 0 Total= 126534651
|
|
MaxDsk= -1 SrtSym= T ITran= 5
|
|
DoSDTr: NPSUse= 8
|
|
JobTyp=2 Pass 1: I= 1 to 98.
|
|
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 = 0.4335011747D-01 E2= -0.1136422204D+00
|
|
alpha-beta T2 = 0.2208889627D+00 E2= -0.6114561398D+00
|
|
beta-beta T2 = 0.4335011747D-01 E2= -0.1136422204D+00
|
|
ANorm= 0.1143498665D+01
|
|
E2 = -0.8387405805D+00 EUMP2 = -0.26350861402616D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.26266987345D+03 E(PMP2)= -0.26350861403D+03
|
|
Leave Link 804 at Tue Nov 3 18:00:51 2020, MaxMem= 33554432 cpu: 3709.6
|
|
(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)= -0.26352714933D+03
|
|
MP4(D)= -0.23459448D-01
|
|
MP4(S)= -0.77144520D-02
|
|
MP4(R+Q)= 0.24477376D-01
|
|
Time for triples= 793.63 seconds.
|
|
MP4(T)= -0.43953384D-01
|
|
E3= -0.18535299D-01 EUMP3= -0.26352714933D+03
|
|
E4(DQ)= 0.10179277D-02 UMP4(DQ)= -0.26352613140D+03
|
|
E4(SDQ)= -0.66965243D-02 UMP4(SDQ)= -0.26353384585D+03
|
|
E4(SDTQ)= -0.50649908D-01 UMP4(SDTQ)= -0.26357779923D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
E(VAR1)= -0.26332548905D+03 E(CISD,4)= -0.26330033568D+03
|
|
Largest amplitude= 7.41D-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 -262.669873 -263.508614 -263.527149 -263.577799
|
|
s+1,s+2 0.00000 0.00000 -262.669873 -263.508614 -263.527149 -263.577799
|
|
s+1 to s+3 0.00000 0.00000 -262.669873 -263.508614 -263.527149 -263.577799
|
|
s+1 to s+4 0.00000 0.00000 -262.669873 -263.508614 -263.527149 -263.577799
|
|
s+1 to s+5 0.00000 0.00000 -262.669873
|
|
s+1 to s+6 0.00000 0.00000 -262.669873
|
|
|
|
Leave Link 916 at Tue Nov 3 18:17:43 2020, MaxMem= 33554432 cpu: 1012.1
|
|
(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 973326060 words of disk space.
|
|
Time for triples= 3896.08 seconds.
|
|
Disk space used for TT scratch files : 1929781125 words
|
|
E5TTaaa = 0.66338190D-05
|
|
Memory failure in Transp: NI= 83 NJ= 23250375 MDV= 33554236.
|
|
Error termination via Lnk1e in /share/apps/gaussian/g09d01/nehalem/g09/l915.exe at Wed Nov 4 00:21:47 2020.
|
|
Job cpu time: 0 days 7 hours 28 minutes 8.8 seconds.
|
|
File lengths (MBytes): RWF= 52771 Int= 0 D2E= 0 Chk= 1 Scr= 1
|