599 lines
31 KiB
Plaintext
599 lines
31 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=pyridine_MP5.inp
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Output=pyridine_MP5.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145062/Gau-6504.inp" -scrdir="/mnt/beegfs/tmpdir/1145062/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 6505.
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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 16:53:30 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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pyridine
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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. 0. -2.66451
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C 0. 2.25495 -1.3207
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C 0. -2.25495 -1.3207
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C 0. 2.15399 1.3067
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C 0. -2.15399 1.3067
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N 0. 0. 2.62779
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H 0. 0. -4.70642
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H 0. 4.05769 -2.27625
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H 0. -4.05769 -2.27625
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H 0. 3.88059 2.40342
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H 0. -3.88059 2.40342
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NAtoms= 11 NQM= 11 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 14 1 1 1 1
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AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250
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NucSpn= 0 0 0 0 0 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 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460
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AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000
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Atom 11
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IAtWgt= 1
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AtmWgt= 1.0078250
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NucSpn= 1
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AtZEff= 0.0000000
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NQMom= 0.0000000
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NMagM= 2.7928460
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AtZNuc= 1.0000000
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Leave Link 101 at Tue Nov 3 16:53:31 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 0.000000 -1.409999
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2 6 0 0.000000 1.193268 -0.698884
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3 6 0 0.000000 -1.193268 -0.698884
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4 6 0 0.000000 1.139840 0.691474
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5 6 0 0.000000 -1.139840 0.691474
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6 7 0 0.000000 0.000000 1.390566
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7 1 0 0.000000 0.000000 -2.490528
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8 1 0 0.000000 2.147234 -1.204542
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9 1 0 0.000000 -2.147234 -1.204542
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10 1 0 0.000000 2.053520 1.271833
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11 1 0 0.000000 -2.053520 1.271833
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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 1.389091 0.000000
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3 C 1.389091 2.386536 0.000000
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4 C 2.390695 1.391384 2.715969 0.000000
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5 C 2.390695 2.715969 1.391384 2.279681 0.000000
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6 N 2.800565 2.406177 2.406177 1.337148 1.337148
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7 H 1.080529 2.152644 2.152644 3.379996 3.379996
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8 H 2.157042 1.079695 3.378557 2.147026 3.794698
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9 H 2.157042 3.378557 1.079695 3.794698 2.147026
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10 H 3.377746 2.150292 3.798073 1.082417 3.245669
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11 H 3.377746 3.798073 2.150292 3.245669 1.082417
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6 7 8 9 10
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6 N 0.000000
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7 H 3.881094 0.000000
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8 H 3.368264 2.502873 0.000000
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9 H 3.368264 2.502873 4.294469 0.000000
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10 H 2.056950 4.286292 2.478147 4.876348 0.000000
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11 H 2.056950 4.286292 4.876348 2.478147 4.107040
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11
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11 H 0.000000
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Stoichiometry C5H5N
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Framework group C2V[C2(HCN),SGV(C4H4)]
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Deg. of freedom 10
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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 0.000000 -1.382120
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2 6 0 0.000000 1.193268 -0.671005
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3 6 0 0.000000 -1.193268 -0.671005
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4 6 0 0.000000 1.139840 0.719352
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5 6 0 0.000000 -1.139840 0.719352
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6 7 0 0.000000 0.000000 1.418445
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7 1 0 0.000000 0.000000 -2.462649
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8 1 0 0.000000 2.147234 -1.176664
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9 1 0 0.000000 -2.147234 -1.176664
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10 1 0 0.000000 2.053520 1.299711
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11 1 0 0.000000 -2.053520 1.299711
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---------------------------------------------------------------------
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Rotational constants (GHZ): 6.0780465 5.8379033 2.9777775
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Leave Link 202 at Tue Nov 3 16:53:32 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 157 were deleted.
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There are 49 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 12 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 17 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 37 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 45 symmetry adapted basis functions of A1 symmetry.
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There are 12 symmetry adapted basis functions of A2 symmetry.
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There are 17 symmetry adapted basis functions of B1 symmetry.
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There are 35 symmetry adapted basis functions of B2 symmetry.
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109 basis functions, 233 primitive gaussians, 115 cartesian basis functions
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21 alpha electrons 21 beta electrons
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nuclear repulsion energy 206.5219773519 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= 11 NActive= 11 NUniq= 7 SFac= 2.47D+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 16:53:32 2020, MaxMem= 33554432 cpu: 0.3
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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= 109 RedAO= T EigKep= 9.27D-04 NBF= 45 12 17 35
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NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 45 12 17 35
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Leave Link 302 at Tue Nov 3 16:53:48 2020, MaxMem= 33554432 cpu: 16.0
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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 16:53:50 2020, MaxMem= 33554432 cpu: 1.7
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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= -247.004685381446
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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) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1)
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(B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A2)
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(A1)
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Virtual (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2)
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(B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1)
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(A2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2)
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(A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B2)
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(A1) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2)
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(A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (A2)
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(B1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (A1) (B2)
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(A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1)
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(B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1)
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Beta Orbitals:
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Occupied (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1)
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(B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A2)
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(A1)
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Virtual (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2)
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(B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1)
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(A2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2)
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(A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B2)
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(A1) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2)
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(A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (A2)
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(B1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (A1) (B2)
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(A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1)
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(B2) (A1) (B2) (A1) (B2) (A1) (B2) (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 16:54:04 2020, MaxMem= 33554432 cpu: 13.7
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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=22777050.
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IVT= 60291 IEndB= 60291 NGot= 33554432 MDV= 24021451
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LenX= 24021451 LenY= 24007785
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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= 5995 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= -246.519003761144
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DIIS: error= 4.49D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -246.519003761144 IErMin= 1 ErrMin= 4.49D-02
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ErrMax= 4.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.94D-01 BMatP= 8.94D-01
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IDIUse=3 WtCom= 5.51D-01 WtEn= 4.49D-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= 0.474 Goal= None Shift= 0.000
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Gap= 0.474 Goal= None Shift= 0.000
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GapD= 0.474 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=5.87D-03 MaxDP=8.71D-02 OVMax= 1.23D-01
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Cycle 2 Pass 1 IDiag 1:
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E= -246.692482748205 Delta-E= -0.173478987061 Rises=F Damp=F
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DIIS: error= 1.36D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -246.692482748205 IErMin= 2 ErrMin= 1.36D-02
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ErrMax= 1.36D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-02 BMatP= 8.94D-01
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IDIUse=3 WtCom= 8.64D-01 WtEn= 1.36D-01
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Coeff-Com: 0.171D+00 0.829D+00
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: 0.148D+00 0.852D+00
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Gap= 0.466 Goal= None Shift= 0.000
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Gap= 0.466 Goal= None Shift= 0.000
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RMSDP=1.52D-03 MaxDP=2.06D-02 DE=-1.73D-01 OVMax= 3.87D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -246.713502274048 Delta-E= -0.021019525843 Rises=F Damp=F
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DIIS: error= 3.38D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -246.713502274048 IErMin= 3 ErrMin= 3.38D-03
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ErrMax= 3.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-03 BMatP= 9.08D-02
|
|
IDIUse=3 WtCom= 9.66D-01 WtEn= 3.38D-02
|
|
Coeff-Com: -0.198D-01 0.161D+00 0.859D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.191D-01 0.155D+00 0.864D+00
|
|
Gap= 0.462 Goal= None Shift= 0.000
|
|
Gap= 0.462 Goal= None Shift= 0.000
|
|
RMSDP=3.47D-04 MaxDP=6.19D-03 DE=-2.10D-02 OVMax= 1.12D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -246.715095807515 Delta-E= -0.001593533467 Rises=F Damp=F
|
|
DIIS: error= 9.01D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -246.715095807515 IErMin= 4 ErrMin= 9.01D-04
|
|
ErrMax= 9.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-04 BMatP= 6.24D-03
|
|
IDIUse=3 WtCom= 9.91D-01 WtEn= 9.01D-03
|
|
Coeff-Com: -0.722D-02 0.884D-02 0.156D+00 0.843D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.716D-02 0.877D-02 0.154D+00 0.844D+00
|
|
Gap= 0.462 Goal= None Shift= 0.000
|
|
Gap= 0.462 Goal= None Shift= 0.000
|
|
RMSDP=1.03D-04 MaxDP=1.98D-03 DE=-1.59D-03 OVMax= 4.15D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -246.715167647144 Delta-E= -0.000071839629 Rises=F Damp=F
|
|
DIIS: error= 5.22D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -246.715167647144 IErMin= 5 ErrMin= 5.22D-04
|
|
ErrMax= 5.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-05 BMatP= 2.65D-04
|
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.22D-03
|
|
Coeff-Com: -0.108D-03-0.144D-01-0.463D-01 0.247D+00 0.814D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.107D-03-0.143D-01-0.461D-01 0.245D+00 0.815D+00
|
|
Gap= 0.462 Goal= None Shift= 0.000
|
|
Gap= 0.462 Goal= None Shift= 0.000
|
|
RMSDP=4.53D-05 MaxDP=7.43D-04 DE=-7.18D-05 OVMax= 1.72D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -246.715182824042 Delta-E= -0.000015176898 Rises=F Damp=F
|
|
DIIS: error= 7.26D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -246.715182824042 IErMin= 6 ErrMin= 7.26D-05
|
|
ErrMax= 7.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-06 BMatP= 4.70D-05
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.545D-03-0.147D-02-0.153D-01-0.701D-01 0.192D-01 0.107D+01
|
|
Coeff: 0.545D-03-0.147D-02-0.153D-01-0.701D-01 0.192D-01 0.107D+01
|
|
Gap= 0.463 Goal= None Shift= 0.000
|
|
Gap= 0.463 Goal= None Shift= 0.000
|
|
RMSDP=1.38D-05 MaxDP=2.08D-04 DE=-1.52D-05 OVMax= 5.80D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -246.715184234289 Delta-E= -0.000001410247 Rises=F Damp=F
|
|
DIIS: error= 4.18D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -246.715184234289 IErMin= 7 ErrMin= 4.18D-05
|
|
ErrMax= 4.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-07 BMatP= 2.15D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.347D-04 0.673D-03 0.120D-02-0.128D-01-0.309D-01 0.160D-01
|
|
Coeff-Com: 0.103D+01
|
|
Coeff: 0.347D-04 0.673D-03 0.120D-02-0.128D-01-0.309D-01 0.160D-01
|
|
Coeff: 0.103D+01
|
|
Gap= 0.463 Goal= None Shift= 0.000
|
|
Gap= 0.463 Goal= None Shift= 0.000
|
|
RMSDP=4.73D-06 MaxDP=8.98D-05 DE=-1.41D-06 OVMax= 3.05D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -246.715184531435 Delta-E= -0.000000297146 Rises=F Damp=F
|
|
DIIS: error= 2.57D-05 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -246.715184531435 IErMin= 8 ErrMin= 2.57D-05
|
|
ErrMax= 2.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 3.17D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.231D-03 0.665D-03 0.594D-02 0.317D-01-0.101D-02-0.485D+00
|
|
Coeff-Com: 0.468D-01 0.140D+01
|
|
Coeff: -0.231D-03 0.665D-03 0.594D-02 0.317D-01-0.101D-02-0.485D+00
|
|
Coeff: 0.468D-01 0.140D+01
|
|
Gap= 0.463 Goal= None Shift= 0.000
|
|
Gap= 0.463 Goal= None Shift= 0.000
|
|
RMSDP=5.20D-06 MaxDP=1.13D-04 DE=-2.97D-07 OVMax= 3.17D-04
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -246.715184694226 Delta-E= -0.000000162791 Rises=F Damp=F
|
|
DIIS: error= 7.51D-06 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -246.715184694226 IErMin= 9 ErrMin= 7.51D-06
|
|
ErrMax= 7.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-09 BMatP= 1.23D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.919D-04-0.359D-03-0.283D-02-0.116D-01 0.923D-02 0.187D+00
|
|
Coeff-Com: -0.496D-01-0.756D+00 0.162D+01
|
|
Coeff: 0.919D-04-0.359D-03-0.283D-02-0.116D-01 0.923D-02 0.187D+00
|
|
Coeff: -0.496D-01-0.756D+00 0.162D+01
|
|
Gap= 0.463 Goal= None Shift= 0.000
|
|
Gap= 0.463 Goal= None Shift= 0.000
|
|
RMSDP=1.70D-06 MaxDP=3.37D-05 DE=-1.63D-07 OVMax= 9.62D-05
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -246.715184706444 Delta-E= -0.000000012217 Rises=F Damp=F
|
|
DIIS: error= 1.22D-06 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -246.715184706444 IErMin=10 ErrMin= 1.22D-06
|
|
ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-10 BMatP= 9.08D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.115D-04 0.556D-04 0.423D-03 0.135D-02-0.122D-02-0.278D-01
|
|
Coeff-Com: 0.372D-01 0.100D+00-0.396D+00 0.129D+01
|
|
Coeff: -0.115D-04 0.556D-04 0.423D-03 0.135D-02-0.122D-02-0.278D-01
|
|
Coeff: 0.372D-01 0.100D+00-0.396D+00 0.129D+01
|
|
Gap= 0.463 Goal= None Shift= 0.000
|
|
Gap= 0.463 Goal= None Shift= 0.000
|
|
RMSDP=2.37D-07 MaxDP=5.88D-06 DE=-1.22D-08 OVMax= 8.81D-06
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -246.715184706817 Delta-E= -0.000000000373 Rises=F Damp=F
|
|
DIIS: error= 4.61D-07 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -246.715184706817 IErMin=11 ErrMin= 4.61D-07
|
|
ErrMax= 4.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.84D-11 BMatP= 5.41D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.133D-04 0.534D-04 0.423D-03 0.162D-02-0.121D-02-0.286D-01
|
|
Coeff-Com: 0.127D-01 0.990D-01-0.271D+00 0.178D+00 0.101D+01
|
|
Coeff: -0.133D-04 0.534D-04 0.423D-03 0.162D-02-0.121D-02-0.286D-01
|
|
Coeff: 0.127D-01 0.990D-01-0.271D+00 0.178D+00 0.101D+01
|
|
Gap= 0.463 Goal= None Shift= 0.000
|
|
Gap= 0.463 Goal= None Shift= 0.000
|
|
RMSDP=1.18D-07 MaxDP=3.12D-06 DE=-3.73D-10 OVMax= 6.57D-06
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
E= -246.715184706876 Delta-E= -0.000000000059 Rises=F Damp=F
|
|
DIIS: error= 8.79D-08 at cycle 12 NSaved= 12.
|
|
NSaved=12 IEnMin=12 EnMin= -246.715184706876 IErMin=12 ErrMin= 8.79D-08
|
|
ErrMax= 8.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-12 BMatP= 8.84D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.311D-05-0.131D-04-0.103D-03-0.386D-03 0.381D-03 0.682D-02
|
|
Coeff-Com: -0.394D-02-0.253D-01 0.815D-01-0.150D+00-0.129D+00 0.122D+01
|
|
Coeff: 0.311D-05-0.131D-04-0.103D-03-0.386D-03 0.381D-03 0.682D-02
|
|
Coeff: -0.394D-02-0.253D-01 0.815D-01-0.150D+00-0.129D+00 0.122D+01
|
|
Gap= 0.463 Goal= None Shift= 0.000
|
|
Gap= 0.463 Goal= None Shift= 0.000
|
|
RMSDP=2.04D-08 MaxDP=3.26D-07 DE=-5.95D-11 OVMax= 6.01D-07
|
|
|
|
Cycle 13 Pass 1 IDiag 1:
|
|
E= -246.715184706878 Delta-E= -0.000000000001 Rises=F Damp=F
|
|
DIIS: error= 1.07D-08 at cycle 13 NSaved= 13.
|
|
NSaved=13 IEnMin=13 EnMin= -246.715184706878 IErMin=13 ErrMin= 1.07D-08
|
|
ErrMax= 1.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-14 BMatP= 3.60D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.130D-06 0.527D-06 0.502D-05 0.138D-04-0.310D-04-0.272D-03
|
|
Coeff-Com: 0.269D-03 0.126D-02-0.586D-02 0.210D-01-0.612D-02-0.232D+00
|
|
Coeff-Com: 0.122D+01
|
|
Coeff: -0.130D-06 0.527D-06 0.502D-05 0.138D-04-0.310D-04-0.272D-03
|
|
Coeff: 0.269D-03 0.126D-02-0.586D-02 0.210D-01-0.612D-02-0.232D+00
|
|
Coeff: 0.122D+01
|
|
Gap= 0.463 Goal= None Shift= 0.000
|
|
Gap= 0.463 Goal= None Shift= 0.000
|
|
RMSDP=3.52D-09 MaxDP=7.43D-08 DE=-1.42D-12 OVMax= 8.38D-08
|
|
|
|
SCF Done: E(UHF) = -246.715184707 A.U. after 13 cycles
|
|
NFock= 13 Conv=0.35D-08 -V/T= 2.0009
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 2.464834063967D+02 PE=-9.882484914200D+02 EE= 2.885279229645D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Tue Nov 3 16:59:08 2020, MaxMem= 33554432 cpu: 302.8
|
|
(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 1.07D-04
|
|
Largest core mixing into a valence orbital is 5.35D-05
|
|
Largest valence mixing into a core orbital is 1.07D-04
|
|
Largest core mixing into a valence orbital is 5.35D-05
|
|
Range of M.O.s used for correlation: 7 109
|
|
NBasis= 109 NAE= 21 NBE= 21 NFC= 6 NFV= 0
|
|
NROrb= 103 NOA= 15 NOB= 15 NVA= 88 NVB= 88
|
|
Leave Link 801 at Tue Nov 3 16:59:14 2020, MaxMem= 33554432 cpu: 5.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=5 ISComp=1.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 103 LenV= 33061025
|
|
LASXX= 14670171 LTotXX= 14670171 LenRXX= 43356907
|
|
LTotAB= 28686736 MaxLAS= 20379580 LenRXY= 0
|
|
NonZer= 58027078 LenScr= 88080384 LnRSAI= 40367245
|
|
LnScr1= 61603840 LExtra= 0 Total= 233408376
|
|
MaxDsk= -1 SrtSym= T ITran= 5
|
|
DoSDTr: NPSUse= 8
|
|
JobTyp=1 Pass 1: I= 1 to 103.
|
|
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= 103 LenV= 33061025
|
|
LASXX= 14670171 LTotXX= 14670171 LenRXX= 14670171
|
|
LTotAB= 0 MaxLAS= 20379580 LenRXY= 0
|
|
NonZer= 29340342 LenScr= 44695552 LnRSAI= 40367245
|
|
LnScr1= 61603840 LExtra= 0 Total= 161336808
|
|
MaxDsk= -1 SrtSym= T ITran= 5
|
|
DoSDTr: NPSUse= 8
|
|
JobTyp=2 Pass 1: I= 1 to 103.
|
|
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 = 0.4181397025D-01 E2= -0.1077743612D+00
|
|
alpha-beta T2 = 0.2156626500D+00 E2= -0.5919231042D+00
|
|
beta-beta T2 = 0.4181397025D-01 E2= -0.1077743612D+00
|
|
ANorm= 0.1139864286D+01
|
|
E2 = -0.8074718266D+00 EUMP2 = -0.24752265653344D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.24671518471D+03 E(PMP2)= -0.24752265653D+03
|
|
Leave Link 804 at Tue Nov 3 18:06:40 2020, MaxMem= 33554432 cpu: 4045.9
|
|
(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)= -0.24754922005D+03
|
|
MP4(D)= -0.21411591D-01
|
|
MP4(S)= -0.67581571D-02
|
|
MP4(R+Q)= 0.22705955D-01
|
|
Time for triples= 900.22 seconds.
|
|
MP4(T)= -0.40424463D-01
|
|
E3= -0.26563513D-01 EUMP3= -0.24754922005D+03
|
|
E4(DQ)= 0.12943632D-02 UMP4(DQ)= -0.24754792568D+03
|
|
E4(SDQ)= -0.54637939D-02 UMP4(SDQ)= -0.24755468384D+03
|
|
E4(SDTQ)= -0.45888257D-01 UMP4(SDTQ)= -0.24759510830D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
E(VAR1)= -0.24735710065D+03 E(CISD,4)= -0.24733572108D+03
|
|
Largest amplitude= 7.21D-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 -246.715185 -247.522657 -247.549220 -247.595108
|
|
s+1,s+2 0.00000 0.00000 -246.715185 -247.522657 -247.549220 -247.595108
|
|
s+1 to s+3 0.00000 0.00000 -246.715185 -247.522657 -247.549220 -247.595108
|
|
s+1 to s+4 0.00000 0.00000 -246.715185 -247.522657 -247.549220 -247.595108
|
|
s+1 to s+5 0.00000 0.00000 -246.715185
|
|
s+1 to s+6 0.00000 0.00000 -246.715185
|
|
|
|
Leave Link 916 at Tue Nov 3 18:25:13 2020, MaxMem= 33554432 cpu: 1112.6
|
|
(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 1160981360 words of disk space.
|
|
Time for triples= 4217.22 seconds.
|
|
Disk space used for TT scratch files : 2299968000 words
|
|
E5TTaaa = -0.51743421D-05
|
|
Memory failure in Transp: NI= 88 NJ= 26136000 MDV= 33554226.
|
|
Error termination via Lnk1e in /share/apps/gaussian/g09d01/nehalem/g09/l915.exe at Wed Nov 4 02:04:47 2020.
|
|
Job cpu time: 0 days 9 hours 11 minutes 15.3 seconds.
|
|
File lengths (MBytes): RWF= 62950 Int= 0 D2E= 0 Chk= 1 Scr= 1
|