582 lines
30 KiB
Plaintext
582 lines
30 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=pyrimidine_MP5.inp
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Output=pyrimidine_MP5.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145064/Gau-5208.inp" -scrdir="/mnt/beegfs/tmpdir/1145064/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 5209.
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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 16:53:41 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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pyrimidine
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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. 2.41518
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C 0. 0. -2.60411
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C 0. 2.23273 -1.22869
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C 0. -2.23273 -1.22869
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N 0. 2.26214 1.2962
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N 0. -2.26214 1.2962
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H 0. 0. 4.4578
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H 0. 0. -4.64121
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H 0. 4.05149 -2.16352
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H 0. -4.05149 -2.16352
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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 16:53:42 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 1.278060
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2 6 0 0.000000 0.000000 -1.378035
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3 6 0 0.000000 1.181508 -0.650197
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4 6 0 0.000000 -1.181508 -0.650197
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5 7 0 0.000000 1.197074 0.685918
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6 7 0 0.000000 -1.197074 0.685918
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7 1 0 0.000000 0.000000 2.358968
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8 1 0 0.000000 0.000000 -2.456022
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9 1 0 0.000000 2.143958 -1.144884
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10 1 0 0.000000 -2.143958 -1.144884
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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 2.656095 0.000000
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3 C 2.261445 1.387699 0.000000
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4 C 2.261445 1.387699 2.363015 0.000000
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5 N 1.335522 2.385978 1.336206 2.728159 0.000000
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6 N 1.335522 2.385978 2.728159 1.336206 2.394148
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7 H 1.080907 3.737003 3.232805 3.232805 2.057202
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8 H 3.734082 1.077987 2.158000 2.158000 3.362257
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9 H 3.235307 2.156598 1.082140 3.362058 2.061171
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10 H 3.235307 2.156598 3.362058 1.082140 3.809768
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6 7 8 9 10
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6 N 0.000000
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7 H 2.057202 0.000000
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8 H 3.362257 4.814990 0.000000
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9 H 3.809768 4.107741 2.513093 0.000000
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10 H 2.061171 4.107741 2.513093 4.287916 0.000000
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Stoichiometry C4H4N2
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Framework group C2V[C2(HCCH),SGV(C2H2N2)]
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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 0.000000 -1.306302
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2 6 0 0.000000 0.000000 1.349793
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3 6 0 0.000000 1.181508 0.621954
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4 6 0 0.000000 -1.181508 0.621954
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5 7 0 0.000000 1.197074 -0.714161
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6 7 0 0.000000 -1.197074 -0.714161
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7 1 0 0.000000 0.000000 -2.387210
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8 1 0 0.000000 0.000000 2.427780
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9 1 0 0.000000 2.143958 1.116642
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10 1 0 0.000000 -2.143958 1.116642
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---------------------------------------------------------------------
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Rotational constants (GHZ): 6.3139900 6.0962112 3.1015949
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Leave Link 202 at Tue Nov 3 16:53:42 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 48 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 17 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 34 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 44 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 17 symmetry adapted basis functions of B1 symmetry.
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There are 32 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 209.2515402214 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= 7 SFac= 2.04D+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 16:53:43 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= 1.90D-03 NBF= 44 11 17 32
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NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 44 11 17 32
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Leave Link 302 at Tue Nov 3 16:54:00 2020, MaxMem= 33554432 cpu: 16.2
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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 16:54:02 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= -262.939736275103
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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) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2)
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(A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1)
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(B2)
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Virtual (A2) (B1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1)
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(B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A2)
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(A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (A2) (B1)
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(B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B1)
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(A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B2) (B1)
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(B2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2)
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(B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1)
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(B2) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (B2)
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(A1) (B2) (A1)
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Beta Orbitals:
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Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2)
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(A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1)
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(B2)
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Virtual (A2) (B1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1)
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(B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A2)
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(A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (A2) (B1)
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(B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B1)
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(A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B2) (B1)
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(B2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2)
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(B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1)
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(B2) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (B2)
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(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 16:54:17 2020, MaxMem= 33554432 cpu: 13.8
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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=18895679.
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IVT= 56822 IEndB= 56822 NGot= 33554432 MDV= 25650669
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LenX= 25650669 LenY= 25638128
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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= -262.561514674733
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DIIS: error= 3.69D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -262.561514674733 IErMin= 1 ErrMin= 3.69D-02
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ErrMax= 3.69D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-01 BMatP= 7.99D-01
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IDIUse=3 WtCom= 6.31D-01 WtEn= 3.69D-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= 0.486 Goal= None Shift= 0.000
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Gap= 0.486 Goal= None Shift= 0.000
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GapD= 0.486 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=5.11D-03 MaxDP=8.41D-02 OVMax= 1.13D-01
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Cycle 2 Pass 1 IDiag 1:
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E= -262.699698759483 Delta-E= -0.138184084750 Rises=F Damp=F
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DIIS: error= 9.00D-03 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -262.699698759483 IErMin= 2 ErrMin= 9.00D-03
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ErrMax= 9.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-02 BMatP= 7.99D-01
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IDIUse=3 WtCom= 9.10D-01 WtEn= 9.00D-02
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Coeff-Com: 0.122D+00 0.878D+00
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: 0.111D+00 0.889D+00
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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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RMSDP=1.30D-03 MaxDP=2.15D-02 DE=-1.38D-01 OVMax= 3.97D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -262.712289478188 Delta-E= -0.012590718704 Rises=F Damp=F
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DIIS: error= 2.96D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -262.712289478188 IErMin= 3 ErrMin= 2.96D-03
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ErrMax= 2.96D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-03 BMatP= 5.79D-02
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IDIUse=3 WtCom= 9.70D-01 WtEn= 2.96D-02
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Coeff-Com: -0.216D-01 0.183D+00 0.838D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.209D-01 0.178D+00 0.843D+00
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Gap= 0.480 Goal= None Shift= 0.000
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Gap= 0.480 Goal= None Shift= 0.000
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RMSDP=3.02D-04 MaxDP=6.36D-03 DE=-1.26D-02 OVMax= 1.01D-02
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Cycle 4 Pass 1 IDiag 1:
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E= -262.713573868681 Delta-E= -0.001284390493 Rises=F Damp=F
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DIIS: error= 9.57D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -262.713573868681 IErMin= 4 ErrMin= 9.57D-04
|
|
ErrMax= 9.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-04 BMatP= 5.32D-03
|
|
IDIUse=3 WtCom= 9.90D-01 WtEn= 9.57D-03
|
|
Coeff-Com: -0.554D-02 0.305D-02 0.107D+00 0.896D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.549D-02 0.302D-02 0.106D+00 0.897D+00
|
|
Gap= 0.479 Goal= None Shift= 0.000
|
|
Gap= 0.479 Goal= None Shift= 0.000
|
|
RMSDP=8.49D-05 MaxDP=2.06D-03 DE=-1.28D-03 OVMax= 4.50D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -262.713633844662 Delta-E= -0.000059975982 Rises=F Damp=F
|
|
DIIS: error= 3.29D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -262.713633844662 IErMin= 5 ErrMin= 3.29D-04
|
|
ErrMax= 3.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-05 BMatP= 1.76D-04
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03
|
|
Coeff-Com: 0.561D-03-0.155D-01-0.584D-01 0.214D+00 0.860D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.559D-03-0.154D-01-0.582D-01 0.213D+00 0.860D+00
|
|
Gap= 0.480 Goal= None Shift= 0.000
|
|
Gap= 0.480 Goal= None Shift= 0.000
|
|
RMSDP=3.99D-05 MaxDP=6.20D-04 DE=-6.00D-05 OVMax= 1.89D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -262.713648112065 Delta-E= -0.000014267402 Rises=F Damp=F
|
|
DIIS: error= 1.57D-04 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -262.713648112065 IErMin= 6 ErrMin= 1.57D-04
|
|
ErrMax= 1.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-06 BMatP= 3.37D-05
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03
|
|
Coeff-Com: 0.635D-03-0.166D-02-0.221D-01-0.727D-01 0.674D-01 0.103D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.634D-03-0.166D-02-0.220D-01-0.726D-01 0.673D-01 0.103D+01
|
|
Gap= 0.480 Goal= None Shift= 0.000
|
|
Gap= 0.480 Goal= None Shift= 0.000
|
|
RMSDP=1.69D-05 MaxDP=3.29D-04 DE=-1.43D-05 OVMax= 1.01D-03
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -262.713651323836 Delta-E= -0.000003211771 Rises=F Damp=F
|
|
DIIS: error= 6.51D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -262.713651323836 IErMin= 7 ErrMin= 6.51D-05
|
|
ErrMax= 6.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.73D-07 BMatP= 4.29D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.752D-04 0.219D-02 0.561D-02-0.455D-02-0.872D-01-0.210D+00
|
|
Coeff-Com: 0.129D+01
|
|
Coeff: -0.752D-04 0.219D-02 0.561D-02-0.455D-02-0.872D-01-0.210D+00
|
|
Coeff: 0.129D+01
|
|
Gap= 0.480 Goal= None Shift= 0.000
|
|
Gap= 0.480 Goal= None Shift= 0.000
|
|
RMSDP=1.06D-05 MaxDP=2.14D-04 DE=-3.21D-06 OVMax= 6.50D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -262.713652442762 Delta-E= -0.000001118927 Rises=F Damp=F
|
|
DIIS: error= 3.37D-05 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -262.713652442762 IErMin= 8 ErrMin= 3.37D-05
|
|
ErrMax= 3.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-07 BMatP= 8.73D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.223D-03 0.809D-03 0.607D-02 0.344D-01-0.193D-01-0.498D+00
|
|
Coeff-Com: 0.265D+00 0.121D+01
|
|
Coeff: -0.223D-03 0.809D-03 0.607D-02 0.344D-01-0.193D-01-0.498D+00
|
|
Coeff: 0.265D+00 0.121D+01
|
|
Gap= 0.480 Goal= None Shift= 0.000
|
|
Gap= 0.480 Goal= None Shift= 0.000
|
|
RMSDP=8.14D-06 MaxDP=1.68D-04 DE=-1.12D-06 OVMax= 4.85D-04
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -262.713652785341 Delta-E= -0.000000342579 Rises=F Damp=F
|
|
DIIS: error= 4.56D-06 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -262.713652785341 IErMin= 9 ErrMin= 4.56D-06
|
|
ErrMax= 4.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 3.55D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.352D-04-0.277D-03-0.157D-02-0.300D-02 0.118D-01 0.647D-01
|
|
Coeff-Com: -0.746D-01-0.283D+00 0.129D+01
|
|
Coeff: 0.352D-04-0.277D-03-0.157D-02-0.300D-02 0.118D-01 0.647D-01
|
|
Coeff: -0.746D-01-0.283D+00 0.129D+01
|
|
Gap= 0.480 Goal= None Shift= 0.000
|
|
Gap= 0.480 Goal= None Shift= 0.000
|
|
RMSDP=1.60D-06 MaxDP=3.09D-05 DE=-3.43D-07 OVMax= 8.74D-05
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -262.713652796080 Delta-E= -0.000000010739 Rises=F Damp=F
|
|
DIIS: error= 1.65D-06 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -262.713652796080 IErMin=10 ErrMin= 1.65D-06
|
|
ErrMax= 1.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-09 BMatP= 1.16D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.335D-04-0.157D-03-0.108D-02-0.411D-02 0.582D-02 0.663D-01
|
|
Coeff-Com: -0.286D-01-0.210D+00 0.314D+00 0.858D+00
|
|
Coeff: 0.335D-04-0.157D-03-0.108D-02-0.411D-02 0.582D-02 0.663D-01
|
|
Coeff: -0.286D-01-0.210D+00 0.314D+00 0.858D+00
|
|
Gap= 0.480 Goal= None Shift= 0.000
|
|
Gap= 0.480 Goal= None Shift= 0.000
|
|
RMSDP=3.05D-07 MaxDP=4.97D-06 DE=-1.07D-08 OVMax= 6.43D-06
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -262.713652796598 Delta-E= -0.000000000518 Rises=F Damp=F
|
|
DIIS: error= 5.06D-07 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -262.713652796598 IErMin=11 ErrMin= 5.06D-07
|
|
ErrMax= 5.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-11 BMatP= 1.40D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.117D-04 0.630D-04 0.428D-03 0.132D-02-0.242D-02-0.247D-01
|
|
Coeff-Com: 0.167D-01 0.718D-01-0.172D+00-0.319D+00 0.143D+01
|
|
Coeff: -0.117D-04 0.630D-04 0.428D-03 0.132D-02-0.242D-02-0.247D-01
|
|
Coeff: 0.167D-01 0.718D-01-0.172D+00-0.319D+00 0.143D+01
|
|
Gap= 0.480 Goal= None Shift= 0.000
|
|
Gap= 0.480 Goal= None Shift= 0.000
|
|
RMSDP=1.28D-07 MaxDP=1.91D-06 DE=-5.18D-10 OVMax= 4.77D-06
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
E= -262.713652796659 Delta-E= -0.000000000061 Rises=F Damp=F
|
|
DIIS: error= 6.87D-08 at cycle 12 NSaved= 12.
|
|
NSaved=12 IEnMin=12 EnMin= -262.713652796659 IErMin=12 ErrMin= 6.87D-08
|
|
ErrMax= 6.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-12 BMatP= 7.75D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.267D-05-0.152D-04-0.101D-03-0.309D-03 0.656D-03 0.571D-02
|
|
Coeff-Com: -0.421D-02-0.174D-01 0.513D-01 0.540D-01-0.444D+00 0.135D+01
|
|
Coeff: 0.267D-05-0.152D-04-0.101D-03-0.309D-03 0.656D-03 0.571D-02
|
|
Coeff: -0.421D-02-0.174D-01 0.513D-01 0.540D-01-0.444D+00 0.135D+01
|
|
Gap= 0.480 Goal= None Shift= 0.000
|
|
Gap= 0.480 Goal= None Shift= 0.000
|
|
RMSDP=1.93D-08 MaxDP=3.63D-07 DE=-6.09D-11 OVMax= 6.38D-07
|
|
|
|
Cycle 13 Pass 1 IDiag 1:
|
|
E= -262.713652796663 Delta-E= -0.000000000004 Rises=F Damp=F
|
|
DIIS: error= 1.00D-08 at cycle 13 NSaved= 13.
|
|
NSaved=13 IEnMin=13 EnMin= -262.713652796663 IErMin=13 ErrMin= 1.00D-08
|
|
ErrMax= 1.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-14 BMatP= 2.63D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.208D-06 0.122D-05 0.877D-05 0.212D-04-0.668D-04-0.419D-03
|
|
Coeff-Com: 0.394D-03 0.136D-02-0.522D-02-0.294D-02 0.543D-01-0.317D+00
|
|
Coeff-Com: 0.127D+01
|
|
Coeff: -0.208D-06 0.122D-05 0.877D-05 0.212D-04-0.668D-04-0.419D-03
|
|
Coeff: 0.394D-03 0.136D-02-0.522D-02-0.294D-02 0.543D-01-0.317D+00
|
|
Coeff: 0.127D+01
|
|
Gap= 0.480 Goal= None Shift= 0.000
|
|
Gap= 0.480 Goal= None Shift= 0.000
|
|
RMSDP=3.52D-09 MaxDP=5.01D-08 DE=-4.32D-12 OVMax= 1.34D-07
|
|
|
|
SCF Done: E(UHF) = -262.713652797 A.U. after 13 cycles
|
|
NFock= 13 Conv=0.35D-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= 2.624194631982D+02 PE=-1.031928947216D+03 EE= 2.975442909994D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Tue Nov 3 16:59:24 2020, MaxMem= 33554432 cpu: 306.0
|
|
(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 5.11D-05
|
|
Largest valence mixing into a core orbital is 1.07D-04
|
|
Largest core mixing into a valence orbital is 5.11D-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 16:59:30 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= 33094562
|
|
LASXX= 12072271 LTotXX= 12072271 LenRXX= 35604472
|
|
LTotAB= 23532201 MaxLAS= 17516961 LenRXY= 0
|
|
NonZer= 47676743 LenScr= 72810496 LnRSAI= 34680044
|
|
LnScr1= 53346304 LExtra= 0 Total= 196441316
|
|
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= 33094562
|
|
LASXX= 12072271 LTotXX= 12072271 LenRXX= 12072271
|
|
LTotAB= 0 MaxLAS= 17516961 LenRXY= 0
|
|
NonZer= 24144542 LenScr= 36765696 LnRSAI= 34680044
|
|
LnScr1= 53346304 LExtra= 0 Total= 136864315
|
|
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 = 0.4202471513D-01 E2= -0.1124625019D+00
|
|
alpha-beta T2 = 0.2142197392D+00 E2= -0.6051324881D+00
|
|
beta-beta T2 = 0.4202471513D-01 E2= -0.1124625019D+00
|
|
ANorm= 0.1139416153D+01
|
|
E2 = -0.8300574918D+00 EUMP2 = -0.26354371028849D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.26271365280D+03 E(PMP2)= -0.26354371029D+03
|
|
Leave Link 804 at Tue Nov 3 18:00:13 2020, MaxMem= 33554432 cpu: 3642.2
|
|
(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)= -0.26356326501D+03
|
|
MP4(D)= -0.21764519D-01
|
|
MP4(S)= -0.83655564D-02
|
|
MP4(R+Q)= 0.22803319D-01
|
|
Time for triples= 799.69 seconds.
|
|
MP4(T)= -0.42327664D-01
|
|
E3= -0.19554720D-01 EUMP3= -0.26356326501D+03
|
|
E4(DQ)= 0.10387994D-02 UMP4(DQ)= -0.26356222621D+03
|
|
E4(SDQ)= -0.73267571D-02 UMP4(SDQ)= -0.26357059177D+03
|
|
E4(SDTQ)= -0.49654421D-01 UMP4(SDTQ)= -0.26361291943D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
E(VAR1)= -0.26336807195D+03 E(CISD,4)= -0.26334581453D+03
|
|
Largest amplitude= 6.73D-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 -262.713653 -263.543710 -263.563265 -263.612919
|
|
s+1,s+2 0.00000 0.00000 -262.713653 -263.543710 -263.563265 -263.612919
|
|
s+1 to s+3 0.00000 0.00000 -262.713653 -263.543710 -263.563265 -263.612919
|
|
s+1 to s+4 0.00000 0.00000 -262.713653 -263.543710 -263.563265 -263.612919
|
|
s+1 to s+5 0.00000 0.00000 -262.713653
|
|
s+1 to s+6 0.00000 0.00000 -262.713653
|
|
|
|
Leave Link 916 at Tue Nov 3 18:17:12 2020, MaxMem= 33554432 cpu: 1018.5
|
|
(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= 4165.89 seconds.
|
|
Disk space used for TT scratch files : 1929781125 words
|
|
E5TTaaa = 0.94476671D-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 00:19:43 2020.
|
|
Job cpu time: 0 days 7 hours 25 minutes 59.5 seconds.
|
|
File lengths (MBytes): RWF= 52771 Int= 0 D2E= 0 Chk= 1 Scr= 1
|