1236 lines
69 KiB
Plaintext
1236 lines
69 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=CO.inp
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Output=CO.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39868.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39869.
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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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25-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVDZ pop=full gfprint
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-------------------------------------
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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=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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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 Mon Mar 25 23:50:39 2019, MaxMem= 0 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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O
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C 1 RCO
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Variables:
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RCO 1.13091
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NAtoms= 2 NQM= 2 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
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IAtWgt= 16 12
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AtmWgt= 15.9949146 12.0000000
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NucSpn= 0 0
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AtZEff= 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000
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AtZNuc= 8.0000000 6.0000000
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Leave Link 101 at Mon Mar 25 23:50:39 2019, MaxMem= 33554432 cpu: 0.1
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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 8 0 0.000000 0.000000 0.000000
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2 6 0 0.000000 0.000000 1.130911
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---------------------------------------------------------------------
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Stoichiometry CO
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Framework group C*V[C*(CO)]
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Deg. of freedom 1
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Full point group C*V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C1 NOp 1
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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 8 0 0.000000 0.000000 0.484676
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2 6 0 0.000000 0.000000 -0.646235
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 57.6336344 57.6336344
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Leave Link 202 at Mon Mar 25 23:50:39 2019, MaxMem= 33554432 cpu: 0.0
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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: 4 primitive shells out of 44 were deleted.
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AO basis set (Overlap normalization):
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Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.915905497096
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0.1172000000D+05 0.7118644339D-03
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0.1759000000D+04 0.5485201992D-02
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0.4008000000D+03 0.2790992963D-01
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0.1137000000D+03 0.1051332075D+00
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0.3703000000D+02 0.2840024898D+00
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0.1327000000D+02 0.4516739459D+00
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0.5025000000D+01 0.2732081255D+00
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Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.915905497096
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0.1172000000D+05 0.7690300460D-05
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0.4008000000D+03 0.3134845790D-03
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0.1137000000D+03 -0.2966148530D-02
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0.3703000000D+02 -0.1087535430D-01
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0.1327000000D+02 -0.1207538168D+00
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0.5025000000D+01 -0.1062752639D+00
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0.1013000000D+01 0.1095975478D+01
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Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.915905497096
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0.3023000000D+00 0.1000000000D+01
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Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.915905497096
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0.1770000000D+02 0.6267916628D-01
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0.3854000000D+01 0.3335365659D+00
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0.1046000000D+01 0.7412396416D+00
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Atom O1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.915905497096
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0.2753000000D+00 0.1000000000D+01
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Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.915905497096
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0.1185000000D+01 0.1000000000D+01
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Atom C2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -1.221207329462
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0.6665000000D+04 0.6935163173D-03
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0.1000000000D+04 0.5341502433D-02
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0.2280000000D+03 0.2713667141D-01
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0.6471000000D+02 0.1019923853D+00
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0.2106000000D+02 0.2755086365D+00
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0.7495000000D+01 0.4510864331D+00
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0.2797000000D+01 0.2875657448D+00
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Atom C2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 -1.221207329462
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0.6665000000D+04 0.7733547404D-05
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0.2280000000D+03 0.2780721367D-03
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0.6471000000D+02 -0.2578756542D-02
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0.2106000000D+02 -0.8950876838D-02
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0.7495000000D+01 -0.1060588547D+00
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0.2797000000D+01 -0.1315176856D+00
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0.5215000000D+00 0.1099486598D+01
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Atom C2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -1.221207329462
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0.1596000000D+00 0.1000000000D+01
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Atom C2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -1.221207329462
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0.9439000000D+01 0.5697925159D-01
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0.2002000000D+01 0.3132072115D+00
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0.5456000000D+00 0.7603767417D+00
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Atom C2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -1.221207329462
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0.1517000000D+00 0.1000000000D+01
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Atom C2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -1.221207329462
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0.5500000000D+00 0.1000000000D+01
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There are 16 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 6 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 6 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 14 symmetry adapted basis functions of A1 symmetry.
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There are 2 symmetry adapted basis functions of A2 symmetry.
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There are 6 symmetry adapted basis functions of B1 symmetry.
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There are 6 symmetry adapted basis functions of B2 symmetry.
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28 basis functions, 66 primitive gaussians, 30 cartesian basis functions
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7 alpha electrons 7 beta electrons
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nuclear repulsion energy 22.4602086532 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= 2 NActive= 2 NUniq= 2 SFac= 1.00D+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 Mon Mar 25 23:50:39 2019, MaxMem= 33554432 cpu: 0.1
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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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NBasis= 28 RedAO= T EigKep= 4.42D-02 NBF= 14 2 6 6
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NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 6
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Leave Link 302 at Mon Mar 25 23:50:39 2019, MaxMem= 33554432 cpu: 0.1
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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 Mon Mar 25 23:50:39 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.52D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+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= -112.708630279263
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG)
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Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI)
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(DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA)
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(PI) (PI) (SG)
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The electronic state of the initial guess is 1-SG.
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Leave Link 401 at Mon Mar 25 23:50:39 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted 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=941857.
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IVT= 21702 IEndB= 21702 NGot= 33554432 MDV= 33485505
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LenX= 33485505 LenY= 33484164
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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= 406 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= -112.722742541992
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DIIS: error= 4.23D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -112.722742541992 IErMin= 1 ErrMin= 4.23D-02
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ErrMax= 4.23D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-02 BMatP= 5.26D-02
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IDIUse=3 WtCom= 5.77D-01 WtEn= 4.23D-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= 0.731 Goal= None Shift= 0.000
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|
|
GapD= 0.731 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||
|
|
RMSDP=5.19D-03 MaxDP=5.81D-02 OVMax= 5.61D-02
|
||
|
|
|
||
|
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
|
E= -112.743500416827 Delta-E= -0.020757874835 Rises=F Damp=F
|
||
|
|
DIIS: error= 1.26D-02 at cycle 2 NSaved= 2.
|
||
|
|
NSaved= 2 IEnMin= 2 EnMin= -112.743500416827 IErMin= 2 ErrMin= 1.26D-02
|
||
|
|
ErrMax= 1.26D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-03 BMatP= 5.26D-02
|
||
|
|
IDIUse=3 WtCom= 8.74D-01 WtEn= 1.26D-01
|
||
|
|
Coeff-Com: 0.192D+00 0.808D+00
|
||
|
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
|
Coeff: 0.168D+00 0.832D+00
|
||
|
|
Gap= 0.694 Goal= None Shift= 0.000
|
||
|
|
RMSDP=2.30D-03 MaxDP=2.46D-02 DE=-2.08D-02 OVMax= 3.46D-02
|
||
|
|
|
||
|
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
|
E= -112.747441207467 Delta-E= -0.003940790640 Rises=F Damp=F
|
||
|
|
DIIS: error= 7.11D-03 at cycle 3 NSaved= 3.
|
||
|
|
NSaved= 3 IEnMin= 3 EnMin= -112.747441207467 IErMin= 3 ErrMin= 7.11D-03
|
||
|
|
ErrMax= 7.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-03 BMatP= 7.51D-03
|
||
|
|
IDIUse=3 WtCom= 9.29D-01 WtEn= 7.11D-02
|
||
|
|
Coeff-Com: -0.333D-01 0.334D+00 0.699D+00
|
||
|
|
Coeff-En: 0.000D+00 0.138D+00 0.862D+00
|
||
|
|
Coeff: -0.310D-01 0.320D+00 0.711D+00
|
||
|
|
Gap= 0.703 Goal= None Shift= 0.000
|
||
|
|
RMSDP=1.03D-03 MaxDP=1.25D-02 DE=-3.94D-03 OVMax= 1.15D-02
|
||
|
|
|
||
|
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
|
E= -112.749001847785 Delta-E= -0.001560640318 Rises=F Damp=F
|
||
|
|
DIIS: error= 6.51D-04 at cycle 4 NSaved= 4.
|
||
|
|
NSaved= 4 IEnMin= 4 EnMin= -112.749001847785 IErMin= 4 ErrMin= 6.51D-04
|
||
|
|
ErrMax= 6.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 2.25D-03
|
||
|
|
IDIUse=3 WtCom= 9.93D-01 WtEn= 6.51D-03
|
||
|
|
Coeff-Com: -0.319D-02-0.160D-01 0.207D-01 0.999D+00
|
||
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
|
Coeff: -0.317D-02-0.159D-01 0.205D-01 0.999D+00
|
||
|
|
Gap= 0.702 Goal= None Shift= 0.000
|
||
|
|
RMSDP=1.46D-04 MaxDP=1.66D-03 DE=-1.56D-03 OVMax= 1.80D-03
|
||
|
|
|
||
|
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
|
E= -112.749020596951 Delta-E= -0.000018749166 Rises=F Damp=F
|
||
|
|
DIIS: error= 2.70D-04 at cycle 5 NSaved= 5.
|
||
|
|
NSaved= 5 IEnMin= 5 EnMin= -112.749020596951 IErMin= 5 ErrMin= 2.70D-04
|
||
|
|
ErrMax= 2.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-06 BMatP= 1.14D-05
|
||
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.70D-03
|
||
|
|
Coeff-Com: 0.228D-02-0.171D-01-0.599D-01-0.106D+00 0.118D+01
|
||
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
|
Coeff: 0.228D-02-0.171D-01-0.597D-01-0.106D+00 0.118D+01
|
||
|
|
Gap= 0.703 Goal= None Shift= 0.000
|
||
|
|
RMSDP=8.27D-05 MaxDP=1.37D-03 DE=-1.87D-05 OVMax= 6.93D-04
|
||
|
|
|
||
|
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
|
E= -112.749022553721 Delta-E= -0.000001956770 Rises=F Damp=F
|
||
|
|
DIIS: error= 5.48D-05 at cycle 6 NSaved= 6.
|
||
|
|
NSaved= 6 IEnMin= 6 EnMin= -112.749022553721 IErMin= 6 ErrMin= 5.48D-05
|
||
|
|
ErrMax= 5.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-08 BMatP= 1.45D-06
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: -0.525D-03 0.559D-02 0.138D-01 0.170D-01-0.370D+00 0.133D+01
|
||
|
|
Coeff: -0.525D-03 0.559D-02 0.138D-01 0.170D-01-0.370D+00 0.133D+01
|
||
|
|
Gap= 0.703 Goal= None Shift= 0.000
|
||
|
|
RMSDP=1.37D-05 MaxDP=1.43D-04 DE=-1.96D-06 OVMax= 1.14D-04
|
||
|
|
|
||
|
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
|
E= -112.749022631264 Delta-E= -0.000000077543 Rises=F Damp=F
|
||
|
|
DIIS: error= 9.53D-06 at cycle 7 NSaved= 7.
|
||
|
|
NSaved= 7 IEnMin= 7 EnMin= -112.749022631264 IErMin= 7 ErrMin= 9.53D-06
|
||
|
|
ErrMax= 9.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-09 BMatP= 5.40D-08
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: 0.624D-04-0.633D-03-0.176D-02 0.204D-03 0.481D-01-0.357D+00
|
||
|
|
Coeff-Com: 0.131D+01
|
||
|
|
Coeff: 0.624D-04-0.633D-03-0.176D-02 0.204D-03 0.481D-01-0.357D+00
|
||
|
|
Coeff: 0.131D+01
|
||
|
|
Gap= 0.703 Goal= None Shift= 0.000
|
||
|
|
RMSDP=2.03D-06 MaxDP=2.82D-05 DE=-7.75D-08 OVMax= 1.91D-05
|
||
|
|
|
||
|
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
|
E= -112.749022634014 Delta-E= -0.000000002749 Rises=F Damp=F
|
||
|
|
DIIS: error= 7.96D-07 at cycle 8 NSaved= 8.
|
||
|
|
NSaved= 8 IEnMin= 8 EnMin= -112.749022634014 IErMin= 8 ErrMin= 7.96D-07
|
||
|
|
ErrMax= 7.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-11 BMatP= 2.11D-09
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: -0.312D-05 0.148D-04 0.563D-04-0.107D-03-0.331D-02 0.539D-01
|
||
|
|
Coeff-Com: -0.290D+00 0.124D+01
|
||
|
|
Coeff: -0.312D-05 0.148D-04 0.563D-04-0.107D-03-0.331D-02 0.539D-01
|
||
|
|
Coeff: -0.290D+00 0.124D+01
|
||
|
|
Gap= 0.703 Goal= None Shift= 0.000
|
||
|
|
RMSDP=2.56D-07 MaxDP=2.87D-06 DE=-2.75D-09 OVMax= 1.57D-06
|
||
|
|
|
||
|
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
|
E= -112.749022634032 Delta-E= -0.000000000018 Rises=F Damp=F
|
||
|
|
DIIS: error= 3.58D-08 at cycle 9 NSaved= 9.
|
||
|
|
NSaved= 9 IEnMin= 9 EnMin= -112.749022634032 IErMin= 9 ErrMin= 3.58D-08
|
||
|
|
ErrMax= 3.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-14 BMatP= 1.35D-11
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: -0.253D-06 0.455D-05 0.136D-04 0.613D-05-0.477D-04-0.349D-02
|
||
|
|
Coeff-Com: 0.244D-01-0.145D+00 0.112D+01
|
||
|
|
Coeff: -0.253D-06 0.455D-05 0.136D-04 0.613D-05-0.477D-04-0.349D-02
|
||
|
|
Coeff: 0.244D-01-0.145D+00 0.112D+01
|
||
|
|
Gap= 0.703 Goal= None Shift= 0.000
|
||
|
|
RMSDP=9.34D-09 MaxDP=6.94D-08 DE=-1.81D-11 OVMax= 5.83D-08
|
||
|
|
|
||
|
|
SCF Done: E(ROHF) = -112.749022634 A.U. after 9 cycles
|
||
|
|
NFock= 9 Conv=0.93D-08 -V/T= 2.0015
|
||
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
|
<L.S>= 0.000000000000E+00
|
||
|
|
KE= 1.125826468504D+02 PE=-3.106497967340D+02 EE= 6.285791859637D+01
|
||
|
|
Annihilation of the first spin contaminant:
|
||
|
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
|
Leave Link 502 at Mon Mar 25 23:50:40 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
||
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
|
Petite list used in FoFCou.
|
||
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
|
ExpMin= 1.52D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+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 1.30D-04
|
||
|
|
Largest core mixing into a valence orbital is 3.63D-05
|
||
|
|
Largest valence mixing into a core orbital is 1.30D-04
|
||
|
|
Largest core mixing into a valence orbital is 3.63D-05
|
||
|
|
Range of M.O.s used for correlation: 3 28
|
||
|
|
NBasis= 28 NAE= 7 NBE= 7 NFC= 2 NFV= 0
|
||
|
|
NROrb= 26 NOA= 5 NOB= 5 NVA= 21 NVB= 21
|
||
|
|
Singles contribution to E2= -0.2846911710D-15
|
||
|
|
Leave Link 801 at Mon Mar 25 23:50:40 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
|
Semi-Direct transformation.
|
||
|
|
ModeAB= 2 MOrb= 5 LenV= 33371946
|
||
|
|
LASXX= 9480 LTotXX= 9480 LenRXX= 9480
|
||
|
|
LTotAB= 11427 MaxLAS= 60450 LenRXY= 60450
|
||
|
|
NonZer= 65910 LenScr= 720896 LnRSAI= 0
|
||
|
|
LnScr1= 0 LExtra= 0 Total= 790826
|
||
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
|
DoSDTr: NPSUse= 1
|
||
|
|
JobTyp=1 Pass 1: I= 1 to 5.
|
||
|
|
(rs|ai) integrals will be sorted in core.
|
||
|
|
Complete sort for first half transformation.
|
||
|
|
First half transformation complete.
|
||
|
|
Complete sort for second half transformation.
|
||
|
|
Second half transformation complete.
|
||
|
|
ModeAB= 2 MOrb= 5 LenV= 33371946
|
||
|
|
LASXX= 9480 LTotXX= 9480 LenRXX= 60450
|
||
|
|
LTotAB= 7431 MaxLAS= 60450 LenRXY= 7431
|
||
|
|
NonZer= 65910 LenScr= 720896 LnRSAI= 0
|
||
|
|
LnScr1= 0 LExtra= 0 Total= 788777
|
||
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
|
DoSDTr: NPSUse= 1
|
||
|
|
JobTyp=2 Pass 1: I= 1 to 5.
|
||
|
|
(rs|ai) integrals will be sorted in core.
|
||
|
|
Complete sort for first half transformation.
|
||
|
|
First half transformation complete.
|
||
|
|
Complete sort for second half transformation.
|
||
|
|
Second half transformation complete.
|
||
|
|
Spin components of T(2) and E(2):
|
||
|
|
alpha-alpha T2 = 0.1202204194D-01 E2= -0.3803256771D-01
|
||
|
|
alpha-beta T2 = 0.6839319828D-01 E2= -0.2111500729D+00
|
||
|
|
beta-beta T2 = 0.1202204194D-01 E2= -0.3803256771D-01
|
||
|
|
ANorm= 0.1045197246D+01
|
||
|
|
E2 = -0.2872152083D+00 EUMP2 = -0.11303623784234D+03
|
||
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
|
E(PUHF)= -0.11274902263D+03 E(PMP2)= -0.11303623784D+03
|
||
|
|
Leave Link 804 at Mon Mar 25 23:50:40 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
|
CIDS: MDV= 33554432.
|
||
|
|
Frozen-core window: NFC= 2 NFV= 0.
|
||
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||
|
|
Using original routines for 1st iteration, S=T.
|
||
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=905695.
|
||
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||
|
|
NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
|
Petite list used in FoFCou.
|
||
|
|
CCSD(T)
|
||
|
|
=======
|
||
|
|
Iterations= 50 Convergence= 0.100D-06
|
||
|
|
Iteration Nr. 1
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
|
MP4(R+Q)= 0.32927607D-02
|
||
|
|
Maximum subspace dimension= 5
|
||
|
|
Norm of the A-vectors is 5.1407311D-02 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.2828969130
|
||
|
|
E3= 0.10914514D-02 EROMP3= -0.11303514639D+03
|
||
|
|
E4(SDQ)= -0.10719182D-01 ROMP4(SDQ)= -0.11304586557D+03
|
||
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
|
DE(Corr)= -0.28283100 E(Corr)= -113.03185363
|
||
|
|
NORM(A)= 0.10434834D+01
|
||
|
|
Iteration Nr. 2
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
|
Norm of the A-vectors is 3.4421127D-01 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.2826476884
|
||
|
|
DE(Corr)= -0.28092206 E(CORR)= -113.02994470 Delta= 1.91D-03
|
||
|
|
NORM(A)= 0.10433674D+01
|
||
|
|
Iteration Nr. 3
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
|
Norm of the A-vectors is 2.8912691D-01 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.2874332183
|
||
|
|
DE(Corr)= -0.28292979 E(CORR)= -113.03195243 Delta=-2.01D-03
|
||
|
|
NORM(A)= 0.10460350D+01
|
||
|
|
Iteration Nr. 4
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
|
Norm of the A-vectors is 2.0073556D-01 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.3001622357
|
||
|
|
DE(Corr)= -0.28645066 E(CORR)= -113.03547329 Delta=-3.52D-03
|
||
|
|
NORM(A)= 0.10641291D+01
|
||
|
|
Iteration Nr. 5
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
|
Norm of the A-vectors is 1.7570318D-01 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.2943509472
|
||
|
|
DE(Corr)= -0.30189102 E(CORR)= -113.05091366 Delta=-1.54D-02
|
||
|
|
NORM(A)= 0.10536706D+01
|
||
|
|
Iteration Nr. 6
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
|
Norm of the A-vectors is 1.9092152D-02 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.2948173675
|
||
|
|
DE(Corr)= -0.29402193 E(CORR)= -113.04304457 Delta= 7.87D-03
|
||
|
|
NORM(A)= 0.10545960D+01
|
||
|
|
Iteration Nr. 7
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
|
Norm of the A-vectors is 8.5671338D-04 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.2948171424
|
||
|
|
DE(Corr)= -0.29482049 E(CORR)= -113.04384312 Delta=-7.99D-04
|
||
|
|
NORM(A)= 0.10546057D+01
|
||
|
|
Iteration Nr. 8
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
|
Norm of the A-vectors is 2.1078116D-04 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.2948190769
|
||
|
|
DE(Corr)= -0.29482099 E(CORR)= -113.04384362 Delta=-5.03D-07
|
||
|
|
NORM(A)= 0.10546055D+01
|
||
|
|
Iteration Nr. 9
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
|
Norm of the A-vectors is 4.8405592D-05 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.2948184476
|
||
|
|
DE(Corr)= -0.29481814 E(CORR)= -113.04384078 Delta= 2.85D-06
|
||
|
|
NORM(A)= 0.10546059D+01
|
||
|
|
Iteration Nr. 10
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
|
Norm of the A-vectors is 1.3457830D-05 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.2948184108
|
||
|
|
DE(Corr)= -0.29481847 E(CORR)= -113.04384110 Delta=-3.26D-07
|
||
|
|
NORM(A)= 0.10546059D+01
|
||
|
|
Iteration Nr. 11
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
|
Norm of the A-vectors is 3.0666794D-06 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.2948184007
|
||
|
|
DE(Corr)= -0.29481836 E(CORR)= -113.04384100 Delta= 1.05D-07
|
||
|
|
NORM(A)= 0.10546060D+01
|
||
|
|
Iteration Nr. 12
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
|
Norm of the A-vectors is 7.5014650D-07 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.2948184041
|
||
|
|
DE(Corr)= -0.29481840 E(CORR)= -113.04384104 Delta=-4.13D-08
|
||
|
|
NORM(A)= 0.10546060D+01
|
||
|
|
CI/CC converged in 12 iterations to DelEn=-4.13D-08 Conv= 1.00D-07 ErrA1= 7.50D-07 Conv= 1.00D-05
|
||
|
|
Largest amplitude= 7.71D-02
|
||
|
|
Time for triples= 2.74 seconds.
|
||
|
|
T4(CCSD)= -0.12265310D-01
|
||
|
|
T5(CCSD)= 0.15436341D-02
|
||
|
|
CCSD(T)= -0.11305456271D+03
|
||
|
|
Discarding MO integrals.
|
||
|
|
Leave Link 913 at Mon Mar 25 23:50:53 2019, MaxMem= 33554432 cpu: 5.6
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
|
||
|
|
**********************************************************************
|
||
|
|
|
||
|
|
Population analysis using the SCF density.
|
||
|
|
|
||
|
|
**********************************************************************
|
||
|
|
|
||
|
|
Orbital symmetries:
|
||
|
|
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG)
|
||
|
|
Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI)
|
||
|
|
(DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA)
|
||
|
|
(PI) (PI) (SG)
|
||
|
|
The electronic state is 1-SG.
|
||
|
|
Alpha occ. eigenvalues -- -20.66940 -11.36773 -1.52105 -0.80186 -0.63324
|
||
|
|
Alpha occ. eigenvalues -- -0.63324 -0.54914
|
||
|
|
Alpha virt. eigenvalues -- 0.15352 0.15352 0.38238 0.67211 0.67211
|
||
|
|
Alpha virt. eigenvalues -- 0.72623 1.01503 1.06096 1.22488 1.22488
|
||
|
|
Alpha virt. eigenvalues -- 1.34418 1.34418 1.55616 1.55616 1.93891
|
||
|
|
Alpha virt. eigenvalues -- 2.33747 2.93673 2.93673 3.42367 3.42367
|
||
|
|
Alpha virt. eigenvalues -- 3.86797
|
||
|
|
Molecular Orbital Coefficients:
|
||
|
|
1 2 3 4 5
|
||
|
|
O O O O O
|
||
|
|
Eigenvalues -- -20.66940 -11.36773 -1.52105 -0.80186 -0.63324
|
||
|
|
1 1 O 1S 0.99716 -0.00067 -0.19951 -0.10509 0.00000
|
||
|
|
2 2S 0.01574 0.00066 0.41963 0.23926 0.00000
|
||
|
|
3 3S -0.00492 -0.00395 0.34879 0.38545 0.00000
|
||
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.54803
|
||
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
6 4PZ -0.00176 -0.00031 -0.15950 0.49529 0.00000
|
||
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.35525
|
||
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
9 5PZ 0.00127 0.00252 -0.02775 0.26130 0.00000
|
||
|
|
10 6D 0 0.00040 0.00005 0.02052 -0.02371 0.00000
|
||
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.03059
|
||
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 C 1S 0.00010 0.99745 -0.10908 0.12150 0.00000
|
||
|
|
16 2S -0.00003 0.01590 0.21499 -0.29880 0.00000
|
||
|
|
17 3S 0.00187 -0.00062 0.07504 -0.14110 0.00000
|
||
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.29485
|
||
|
|
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
20 4PZ -0.00027 0.00382 0.21182 -0.12680 0.00000
|
||
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.13311
|
||
|
|
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
23 5PZ 0.00117 0.00095 0.01134 0.04207 0.00000
|
||
|
|
24 6D 0 -0.00057 0.00191 0.04450 -0.01776 0.00000
|
||
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.06339
|
||
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
6 7 8 9 10
|
||
|
|
O O V V V
|
||
|
|
Eigenvalues -- -0.63324 -0.54914 0.15352 0.15352 0.38238
|
||
|
|
1 1 O 1S 0.00000 0.01446 0.00000 0.00000 -0.09810
|
||
|
|
2 2S 0.00000 -0.03270 0.00000 0.00000 0.08045
|
||
|
|
3 3S 0.00000 -0.00780 0.00000 0.00000 1.85996
|
||
|
|
4 4PX 0.00000 0.00000 0.00000 -0.34776 0.00000
|
||
|
|
5 4PY 0.54803 0.00000 -0.34776 0.00000 0.00000
|
||
|
|
6 4PZ 0.00000 0.25475 0.00000 0.00000 -0.06988
|
||
|
|
7 5PX 0.00000 0.00000 0.00000 -0.50072 0.00000
|
||
|
|
8 5PY 0.35525 0.00000 -0.50072 0.00000 0.00000
|
||
|
|
9 5PZ 0.00000 0.15192 0.00000 0.00000 -0.58307
|
||
|
|
10 6D 0 0.00000 -0.01501 0.00000 0.00000 0.03596
|
||
|
|
11 6D+1 0.00000 0.00000 0.00000 -0.00904 0.00000
|
||
|
|
12 6D-1 -0.03059 0.00000 -0.00904 0.00000 0.00000
|
||
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 C 1S 0.00000 -0.13321 0.00000 0.00000 0.03197
|
||
|
|
16 2S 0.00000 0.29142 0.00000 0.00000 0.07600
|
||
|
|
17 3S 0.00000 0.57898 0.00000 0.00000 -1.62872
|
||
|
|
18 4PX 0.00000 0.00000 0.00000 0.44296 0.00000
|
||
|
|
19 4PY 0.29485 0.00000 0.44296 0.00000 0.00000
|
||
|
|
20 4PZ 0.00000 -0.45273 0.00000 0.00000 -0.07766
|
||
|
|
21 5PX 0.00000 0.00000 0.00000 0.77134 0.00000
|
||
|
|
22 5PY 0.13311 0.00000 0.77134 0.00000 0.00000
|
||
|
|
23 5PZ 0.00000 -0.16289 0.00000 0.00000 -1.73428
|
||
|
|
24 6D 0 0.00000 -0.03417 0.00000 0.00000 -0.05670
|
||
|
|
25 6D+1 0.00000 0.00000 0.00000 -0.00897 0.00000
|
||
|
|
26 6D-1 0.06339 0.00000 -0.00897 0.00000 0.00000
|
||
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
11 12 13 14 15
|
||
|
|
V V V V V
|
||
|
|
Eigenvalues -- 0.67211 0.67211 0.72623 1.01503 1.06096
|
||
|
|
1 1 O 1S 0.00000 0.00000 0.02123 0.07876 0.01178
|
||
|
|
2 2S 0.00000 0.00000 -0.05712 -0.24234 -0.02721
|
||
|
|
3 3S 0.00000 0.00000 -0.39257 -0.20211 -0.96066
|
||
|
|
4 4PX 0.00000 -0.00563 0.00000 0.00000 0.00000
|
||
|
|
5 4PY -0.00563 0.00000 0.00000 0.00000 0.00000
|
||
|
|
6 4PZ 0.00000 0.00000 -0.09321 0.06871 -0.72028
|
||
|
|
7 5PX 0.00000 0.01355 0.00000 0.00000 0.00000
|
||
|
|
8 5PY 0.01355 0.00000 0.00000 0.00000 0.00000
|
||
|
|
9 5PZ 0.00000 0.00000 0.34509 1.06695 1.24807
|
||
|
|
10 6D 0 0.00000 0.00000 -0.00713 0.11688 -0.05426
|
||
|
|
11 6D+1 0.00000 -0.05052 0.00000 0.00000 0.00000
|
||
|
|
12 6D-1 -0.05052 0.00000 0.00000 0.00000 0.00000
|
||
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 C 1S 0.00000 0.00000 0.05099 -0.00821 0.07114
|
||
|
|
16 2S 0.00000 0.00000 -1.22603 1.17320 0.27550
|
||
|
|
17 3S 0.00000 0.00000 1.62585 -0.25018 0.76306
|
||
|
|
18 4PX 0.00000 1.03636 0.00000 0.00000 0.00000
|
||
|
|
19 4PY 1.03636 0.00000 0.00000 0.00000 0.00000
|
||
|
|
20 4PZ 0.00000 0.00000 0.63388 0.89830 -0.11810
|
||
|
|
21 5PX 0.00000 -1.01733 0.00000 0.00000 0.00000
|
||
|
|
22 5PY -1.01733 0.00000 0.00000 0.00000 0.00000
|
||
|
|
23 5PZ 0.00000 0.00000 -0.33339 -0.36260 0.57251
|
||
|
|
24 6D 0 0.00000 0.00000 0.01946 -0.20503 0.54139
|
||
|
|
25 6D+1 0.00000 0.03346 0.00000 0.00000 0.00000
|
||
|
|
26 6D-1 0.03346 0.00000 0.00000 0.00000 0.00000
|
||
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
16 17 18 19 20
|
||
|
|
V V V V V
|
||
|
|
Eigenvalues -- 1.22488 1.22488 1.34418 1.34418 1.55616
|
||
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
4 4PX -0.90418 0.00000 0.00000 0.00000 0.00000
|
||
|
|
5 4PY 0.00000 -0.90418 0.00000 0.00000 -0.38700
|
||
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
7 5PX 1.37680 0.00000 0.00000 0.00000 0.00000
|
||
|
|
8 5PY 0.00000 1.37680 0.00000 0.00000 -0.24571
|
||
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
11 6D+1 0.03183 0.00000 0.00000 0.00000 0.00000
|
||
|
|
12 6D-1 0.00000 0.03183 0.00000 0.00000 -0.09961
|
||
|
|
13 6D+2 0.00000 0.00000 0.09281 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.09281 0.00000
|
||
|
|
15 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
17 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
18 4PX 0.07126 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 4PY 0.00000 0.07126 0.00000 0.00000 -0.06417
|
||
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
21 5PX -0.58116 0.00000 0.00000 0.00000 0.00000
|
||
|
|
22 5PY 0.00000 -0.58116 0.00000 0.00000 0.24061
|
||
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
25 6D+1 -0.28847 0.00000 0.00000 0.00000 0.00000
|
||
|
|
26 6D-1 0.00000 -0.28847 0.00000 0.00000 1.04564
|
||
|
|
27 6D+2 0.00000 0.00000 0.98279 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000 0.98279 0.00000
|
||
|
|
21 22 23 24 25
|
||
|
|
V V V V V
|
||
|
|
Eigenvalues -- 1.55616 1.93891 2.33747 2.93673 2.93673
|
||
|
|
1 1 O 1S 0.00000 -0.00684 -0.00713 0.00000 0.00000
|
||
|
|
2 2S 0.00000 -1.53035 1.29663 0.00000 0.00000
|
||
|
|
3 3S 0.00000 3.97409 -0.54018 0.00000 0.00000
|
||
|
|
4 4PX -0.38700 0.00000 0.00000 0.00000 0.00000
|
||
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
6 4PZ 0.00000 -0.41888 -0.83058 0.00000 0.00000
|
||
|
|
7 5PX -0.24571 0.00000 0.00000 0.00000 0.00000
|
||
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
9 5PZ 0.00000 -0.89298 0.49100 0.00000 0.00000
|
||
|
|
10 6D 0 0.00000 -0.13368 0.03537 0.00000 0.00000
|
||
|
|
11 6D+1 -0.09961 0.00000 0.00000 0.00000 0.00000
|
||
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
13 6D+2 0.00000 0.00000 0.00000 1.00565 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 1.00565
|
||
|
|
15 2 C 1S 0.00000 -0.01193 0.08739 0.00000 0.00000
|
||
|
|
16 2S 0.00000 -0.31237 -0.03608 0.00000 0.00000
|
||
|
|
17 3S 0.00000 -1.99180 -0.00659 0.00000 0.00000
|
||
|
|
18 4PX -0.06417 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
20 4PZ 0.00000 -0.55414 -0.42162 0.00000 0.00000
|
||
|
|
21 5PX 0.24061 0.00000 0.00000 0.00000 0.00000
|
||
|
|
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
23 5PZ 0.00000 -1.37660 -0.11490 0.00000 0.00000
|
||
|
|
24 6D 0 0.00000 -0.67652 -1.13525 0.00000 0.00000
|
||
|
|
25 6D+1 1.04564 0.00000 0.00000 0.00000 0.00000
|
||
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
27 6D+2 0.00000 0.00000 0.00000 -0.23251 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 -0.23251
|
||
|
|
26 27 28
|
||
|
|
V V V
|
||
|
|
Eigenvalues -- 3.42367 3.42367 3.86797
|
||
|
|
1 1 O 1S 0.00000 0.00000 -0.04598
|
||
|
|
2 2S 0.00000 0.00000 -0.48013
|
||
|
|
3 3S 0.00000 0.00000 2.17237
|
||
|
|
4 4PX 0.00000 -0.02149 0.00000
|
||
|
|
5 4PY -0.02149 0.00000 0.00000
|
||
|
|
6 4PZ 0.00000 0.00000 -0.27188
|
||
|
|
7 5PX 0.00000 -0.46333 0.00000
|
||
|
|
8 5PY -0.46333 0.00000 0.00000
|
||
|
|
9 5PZ 0.00000 0.00000 -1.15230
|
||
|
|
10 6D 0 0.00000 0.00000 1.22566
|
||
|
|
11 6D+1 0.00000 1.12993 0.00000
|
||
|
|
12 6D-1 1.12993 0.00000 0.00000
|
||
|
|
13 6D+2 0.00000 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000
|
||
|
|
15 2 C 1S 0.00000 0.00000 -0.05315
|
||
|
|
16 2S 0.00000 0.00000 -1.14188
|
||
|
|
17 3S 0.00000 0.00000 -0.83039
|
||
|
|
18 4PX 0.00000 0.29786 0.00000
|
||
|
|
19 4PY 0.29786 0.00000 0.00000
|
||
|
|
20 4PZ 0.00000 0.00000 -1.08313
|
||
|
|
21 5PX 0.00000 0.21367 0.00000
|
||
|
|
22 5PY 0.21367 0.00000 0.00000
|
||
|
|
23 5PZ 0.00000 0.00000 -0.45350
|
||
|
|
24 6D 0 0.00000 0.00000 -0.40744
|
||
|
|
25 6D+1 0.00000 0.66091 0.00000
|
||
|
|
26 6D-1 0.66091 0.00000 0.00000
|
||
|
|
27 6D+2 0.00000 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000
|
||
|
|
Alpha Density Matrix:
|
||
|
|
1 2 3 4 5
|
||
|
|
1 1 O 1S 1.04539
|
||
|
|
2 2S -0.09364 0.23465
|
||
|
|
3 3S -0.11511 0.23876 0.27032
|
||
|
|
4 4PX 0.00000 0.00000 0.00000 0.30034
|
||
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.30034
|
||
|
|
6 4PZ -0.01830 0.04321 0.13330 0.00000 0.00000
|
||
|
|
7 5PX 0.00000 0.00000 0.00000 0.19469 0.00000
|
||
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.19469
|
||
|
|
9 5PZ -0.01846 0.04593 0.08984 0.00000 0.00000
|
||
|
|
10 6D 0 -0.00143 0.00344 -0.00187 0.00000 0.00000
|
||
|
|
11 6D+1 0.00000 0.00000 0.00000 -0.01676 0.00000
|
||
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01676
|
||
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 C 1S 0.00651 -0.01169 0.00588 0.00000 0.00000
|
||
|
|
16 2S -0.00732 0.00920 -0.04252 0.00000 0.00000
|
||
|
|
17 3S 0.01009 -0.02118 -0.03274 0.00000 0.00000
|
||
|
|
18 4PX 0.00000 0.00000 0.00000 0.16159 0.00000
|
||
|
|
19 4PY 0.00000 0.00000 0.00000 0.00000 0.16159
|
||
|
|
20 4PZ -0.03575 0.07335 0.02852 0.00000 0.00000
|
||
|
|
21 5PX 0.00000 0.00000 0.00000 0.07295 0.00000
|
||
|
|
22 5PY 0.00000 0.00000 0.00000 0.00000 0.07295
|
||
|
|
23 5PZ -0.00787 0.02017 0.02143 0.00000 0.00000
|
||
|
|
24 6D 0 -0.00808 0.01553 0.00894 0.00000 0.00000
|
||
|
|
25 6D+1 0.00000 0.00000 0.00000 0.03474 0.00000
|
||
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.03474
|
||
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
6 7 8 9 10
|
||
|
|
6 4PZ 0.33565
|
||
|
|
7 5PX 0.00000 0.12621
|
||
|
|
8 5PY 0.00000 0.00000 0.12621
|
||
|
|
9 5PZ 0.17254 0.00000 0.00000 0.09213
|
||
|
|
10 6D 0 -0.01884 0.00000 0.00000 -0.00904 0.00121
|
||
|
|
11 6D+1 0.00000 -0.01087 0.00000 0.00000 0.00000
|
||
|
|
12 6D-1 0.00000 0.00000 -0.01087 0.00000 0.00000
|
||
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 C 1S 0.04333 0.00000 0.00000 0.01705 -0.00307
|
||
|
|
16 2S -0.10805 0.00000 0.00000 -0.03973 0.00712
|
||
|
|
17 3S 0.06564 0.00000 0.00000 0.04901 -0.00381
|
||
|
|
18 4PX 0.00000 0.10475 0.00000 0.00000 0.00000
|
||
|
|
19 4PY 0.00000 0.00000 0.10475 0.00000 0.00000
|
||
|
|
20 4PZ -0.21192 0.00000 0.00000 -0.10778 0.01415
|
||
|
|
21 5PX 0.00000 0.04729 0.00000 0.00000 0.00000
|
||
|
|
22 5PY 0.00000 0.00000 0.04729 0.00000 0.00000
|
||
|
|
23 5PZ -0.02247 0.00000 0.00000 -0.01407 0.00168
|
||
|
|
24 6D 0 -0.02460 0.00000 0.00000 -0.01106 0.00185
|
||
|
|
25 6D+1 0.00000 0.02252 0.00000 0.00000 0.00000
|
||
|
|
26 6D-1 0.00000 0.00000 0.02252 0.00000 0.00000
|
||
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
11 12 13 14 15
|
||
|
|
11 6D+1 0.00094
|
||
|
|
12 6D-1 0.00000 0.00094
|
||
|
|
13 6D+2 0.00000 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.03932
|
||
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 -0.08271
|
||
|
|
17 3S 0.00000 0.00000 0.00000 0.00000 -0.10308
|
||
|
|
18 4PX -0.00902 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 4PY 0.00000 -0.00902 0.00000 0.00000 0.00000
|
||
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.02561
|
||
|
|
21 5PX -0.00407 0.00000 0.00000 0.00000 0.00000
|
||
|
|
22 5PY 0.00000 -0.00407 0.00000 0.00000 0.00000
|
||
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.02652
|
||
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00056
|
||
|
|
25 6D+1 -0.00194 0.00000 0.00000 0.00000 0.00000
|
||
|
|
26 6D-1 0.00000 -0.00194 0.00000 0.00000 0.00000
|
||
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
16 17 18 19 20
|
||
|
|
16 2S 0.22068
|
||
|
|
17 3S 0.22701 0.36077
|
||
|
|
18 4PX 0.00000 0.00000 0.08694
|
||
|
|
19 4PY 0.00000 0.00000 0.00000 0.08694
|
||
|
|
20 4PZ -0.04845 -0.22834 0.00000 0.00000 0.26592
|
||
|
|
21 5PX 0.00000 0.00000 0.03925 0.00000 0.00000
|
||
|
|
22 5PY 0.00000 0.00000 0.00000 0.03925 0.00000
|
||
|
|
23 5PZ -0.05759 -0.09939 0.00000 0.00000 0.07082
|
||
|
|
24 6D 0 0.00495 -0.01394 0.00000 0.00000 0.02716
|
||
|
|
25 6D+1 0.00000 0.00000 0.01869 0.00000 0.00000
|
||
|
|
26 6D-1 0.00000 0.00000 0.00000 0.01869 0.00000
|
||
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
21 22 23 24 25
|
||
|
|
21 5PX 0.01772
|
||
|
|
22 5PY 0.00000 0.01772
|
||
|
|
23 5PZ 0.00000 0.00000 0.02843
|
||
|
|
24 6D 0 0.00000 0.00000 0.00533 0.00347
|
||
|
|
25 6D+1 0.00844 0.00000 0.00000 0.00000 0.00402
|
||
|
|
26 6D-1 0.00000 0.00844 0.00000 0.00000 0.00000
|
||
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
26 27 28
|
||
|
|
26 6D-1 0.00402
|
||
|
|
27 6D+2 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000
|
||
|
|
Beta Density Matrix:
|
||
|
|
1 2 3 4 5
|
||
|
|
1 1 O 1S 1.04539
|
||
|
|
2 2S -0.09364 0.23465
|
||
|
|
3 3S -0.11511 0.23876 0.27032
|
||
|
|
4 4PX 0.00000 0.00000 0.00000 0.30034
|
||
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.30034
|
||
|
|
6 4PZ -0.01830 0.04321 0.13330 0.00000 0.00000
|
||
|
|
7 5PX 0.00000 0.00000 0.00000 0.19469 0.00000
|
||
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.19469
|
||
|
|
9 5PZ -0.01846 0.04593 0.08984 0.00000 0.00000
|
||
|
|
10 6D 0 -0.00143 0.00344 -0.00187 0.00000 0.00000
|
||
|
|
11 6D+1 0.00000 0.00000 0.00000 -0.01676 0.00000
|
||
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01676
|
||
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 C 1S 0.00651 -0.01169 0.00588 0.00000 0.00000
|
||
|
|
16 2S -0.00732 0.00920 -0.04252 0.00000 0.00000
|
||
|
|
17 3S 0.01009 -0.02118 -0.03274 0.00000 0.00000
|
||
|
|
18 4PX 0.00000 0.00000 0.00000 0.16159 0.00000
|
||
|
|
19 4PY 0.00000 0.00000 0.00000 0.00000 0.16159
|
||
|
|
20 4PZ -0.03575 0.07335 0.02852 0.00000 0.00000
|
||
|
|
21 5PX 0.00000 0.00000 0.00000 0.07295 0.00000
|
||
|
|
22 5PY 0.00000 0.00000 0.00000 0.00000 0.07295
|
||
|
|
23 5PZ -0.00787 0.02017 0.02143 0.00000 0.00000
|
||
|
|
24 6D 0 -0.00808 0.01553 0.00894 0.00000 0.00000
|
||
|
|
25 6D+1 0.00000 0.00000 0.00000 0.03474 0.00000
|
||
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.03474
|
||
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
6 7 8 9 10
|
||
|
|
6 4PZ 0.33565
|
||
|
|
7 5PX 0.00000 0.12621
|
||
|
|
8 5PY 0.00000 0.00000 0.12621
|
||
|
|
9 5PZ 0.17254 0.00000 0.00000 0.09213
|
||
|
|
10 6D 0 -0.01884 0.00000 0.00000 -0.00904 0.00121
|
||
|
|
11 6D+1 0.00000 -0.01087 0.00000 0.00000 0.00000
|
||
|
|
12 6D-1 0.00000 0.00000 -0.01087 0.00000 0.00000
|
||
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 C 1S 0.04333 0.00000 0.00000 0.01705 -0.00307
|
||
|
|
16 2S -0.10805 0.00000 0.00000 -0.03973 0.00712
|
||
|
|
17 3S 0.06564 0.00000 0.00000 0.04901 -0.00381
|
||
|
|
18 4PX 0.00000 0.10475 0.00000 0.00000 0.00000
|
||
|
|
19 4PY 0.00000 0.00000 0.10475 0.00000 0.00000
|
||
|
|
20 4PZ -0.21192 0.00000 0.00000 -0.10778 0.01415
|
||
|
|
21 5PX 0.00000 0.04729 0.00000 0.00000 0.00000
|
||
|
|
22 5PY 0.00000 0.00000 0.04729 0.00000 0.00000
|
||
|
|
23 5PZ -0.02247 0.00000 0.00000 -0.01407 0.00168
|
||
|
|
24 6D 0 -0.02460 0.00000 0.00000 -0.01106 0.00185
|
||
|
|
25 6D+1 0.00000 0.02252 0.00000 0.00000 0.00000
|
||
|
|
26 6D-1 0.00000 0.00000 0.02252 0.00000 0.00000
|
||
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
11 12 13 14 15
|
||
|
|
11 6D+1 0.00094
|
||
|
|
12 6D-1 0.00000 0.00094
|
||
|
|
13 6D+2 0.00000 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.03932
|
||
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 -0.08271
|
||
|
|
17 3S 0.00000 0.00000 0.00000 0.00000 -0.10308
|
||
|
|
18 4PX -0.00902 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 4PY 0.00000 -0.00902 0.00000 0.00000 0.00000
|
||
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.02561
|
||
|
|
21 5PX -0.00407 0.00000 0.00000 0.00000 0.00000
|
||
|
|
22 5PY 0.00000 -0.00407 0.00000 0.00000 0.00000
|
||
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.02652
|
||
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00056
|
||
|
|
25 6D+1 -0.00194 0.00000 0.00000 0.00000 0.00000
|
||
|
|
26 6D-1 0.00000 -0.00194 0.00000 0.00000 0.00000
|
||
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
16 17 18 19 20
|
||
|
|
16 2S 0.22068
|
||
|
|
17 3S 0.22701 0.36077
|
||
|
|
18 4PX 0.00000 0.00000 0.08694
|
||
|
|
19 4PY 0.00000 0.00000 0.00000 0.08694
|
||
|
|
20 4PZ -0.04845 -0.22834 0.00000 0.00000 0.26592
|
||
|
|
21 5PX 0.00000 0.00000 0.03925 0.00000 0.00000
|
||
|
|
22 5PY 0.00000 0.00000 0.00000 0.03925 0.00000
|
||
|
|
23 5PZ -0.05759 -0.09939 0.00000 0.00000 0.07082
|
||
|
|
24 6D 0 0.00495 -0.01394 0.00000 0.00000 0.02716
|
||
|
|
25 6D+1 0.00000 0.00000 0.01869 0.00000 0.00000
|
||
|
|
26 6D-1 0.00000 0.00000 0.00000 0.01869 0.00000
|
||
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
21 22 23 24 25
|
||
|
|
21 5PX 0.01772
|
||
|
|
22 5PY 0.00000 0.01772
|
||
|
|
23 5PZ 0.00000 0.00000 0.02843
|
||
|
|
24 6D 0 0.00000 0.00000 0.00533 0.00347
|
||
|
|
25 6D+1 0.00844 0.00000 0.00000 0.00000 0.00402
|
||
|
|
26 6D-1 0.00000 0.00844 0.00000 0.00000 0.00000
|
||
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
26 27 28
|
||
|
|
26 6D-1 0.00402
|
||
|
|
27 6D+2 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000
|
||
|
|
Full Mulliken population analysis:
|
||
|
|
1 2 3 4 5
|
||
|
|
1 1 O 1S 2.09077
|
||
|
|
2 2S -0.04217 0.46930
|
||
|
|
3 3S -0.04232 0.37830 0.54065
|
||
|
|
4 4PX 0.00000 0.00000 0.00000 0.60068
|
||
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.60068
|
||
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
7 5PX 0.00000 0.00000 0.00000 0.19519 0.00000
|
||
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.19519
|
||
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 C 1S 0.00000 -0.00033 0.00089 0.00000 0.00000
|
||
|
|
16 2S -0.00046 0.00398 -0.03486 0.00000 0.00000
|
||
|
|
17 3S 0.00115 -0.01333 -0.03769 0.00000 0.00000
|
||
|
|
18 4PX 0.00000 0.00000 0.00000 0.03743 0.00000
|
||
|
|
19 4PY 0.00000 0.00000 0.00000 0.00000 0.03743
|
||
|
|
20 4PZ -0.00431 0.04809 0.02127 0.00000 0.00000
|
||
|
|
21 5PX 0.00000 0.00000 0.00000 0.02363 0.00000
|
||
|
|
22 5PY 0.00000 0.00000 0.00000 0.00000 0.02363
|
||
|
|
23 5PZ -0.00147 0.01825 0.02744 0.00000 0.00000
|
||
|
|
24 6D 0 -0.00215 0.01400 0.00501 0.00000 0.00000
|
||
|
|
25 6D+1 0.00000 0.00000 0.00000 0.02078 0.00000
|
||
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.02078
|
||
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
6 7 8 9 10
|
||
|
|
6 4PZ 0.67130
|
||
|
|
7 5PX 0.00000 0.25241
|
||
|
|
8 5PY 0.00000 0.00000 0.25241
|
||
|
|
9 5PZ 0.17298 0.00000 0.00000 0.18427
|
||
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00242
|
||
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 C 1S -0.00269 0.00000 0.00000 -0.00573 -0.00039
|
||
|
|
16 2S 0.05073 0.00000 0.00000 0.04802 0.00279
|
||
|
|
17 3S -0.01852 0.00000 0.00000 -0.04813 -0.00037
|
||
|
|
18 4PX 0.00000 0.06752 0.00000 0.00000 0.00000
|
||
|
|
19 4PY 0.00000 0.00000 0.06752 0.00000 0.00000
|
||
|
|
20 4PZ 0.12900 0.00000 0.00000 0.05096 0.00617
|
||
|
|
21 5PX 0.00000 0.05423 0.00000 0.00000 0.00000
|
||
|
|
22 5PY 0.00000 0.00000 0.05423 0.00000 0.00000
|
||
|
|
23 5PZ 0.00162 0.00000 0.00000 -0.00172 -0.00014
|
||
|
|
24 6D 0 0.01218 0.00000 0.00000 -0.00164 0.00018
|
||
|
|
25 6D+1 0.00000 0.01779 0.00000 0.00000 0.00000
|
||
|
|
26 6D-1 0.00000 0.00000 0.01779 0.00000 0.00000
|
||
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
11 12 13 14 15
|
||
|
|
11 6D+1 0.00187
|
||
|
|
12 6D-1 0.00000 0.00187
|
||
|
|
13 6D+2 0.00000 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 C 1S 0.00000 0.00000 0.00000 0.00000 2.07864
|
||
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 -0.03410
|
||
|
|
17 3S 0.00000 0.00000 0.00000 0.00000 -0.03703
|
||
|
|
18 4PX 0.00356 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 4PY 0.00000 0.00356 0.00000 0.00000 0.00000
|
||
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
21 5PX 0.00075 0.00000 0.00000 0.00000 0.00000
|
||
|
|
22 5PY 0.00000 0.00075 0.00000 0.00000 0.00000
|
||
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
25 6D+1 0.00132 0.00000 0.00000 0.00000 0.00000
|
||
|
|
26 6D-1 0.00000 0.00132 0.00000 0.00000 0.00000
|
||
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
16 17 18 19 20
|
||
|
|
16 2S 0.44137
|
||
|
|
17 3S 0.36341 0.72154
|
||
|
|
18 4PX 0.00000 0.00000 0.17387
|
||
|
|
19 4PY 0.00000 0.00000 0.00000 0.17387
|
||
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.53185
|
||
|
|
21 5PX 0.00000 0.00000 0.04166 0.00000 0.00000
|
||
|
|
22 5PY 0.00000 0.00000 0.00000 0.04166 0.00000
|
||
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.07517
|
||
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
21 22 23 24 25
|
||
|
|
21 5PX 0.03543
|
||
|
|
22 5PY 0.00000 0.03543
|
||
|
|
23 5PZ 0.00000 0.00000 0.05687
|
||
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00694
|
||
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00804
|
||
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
26 27 28
|
||
|
|
26 6D-1 0.00804
|
||
|
|
27 6D+2 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000
|
||
|
|
Gross orbital populations:
|
||
|
|
Total Alpha Beta Spin
|
||
|
|
1 1 O 1S 1.99904 0.99952 0.99952 0.00000
|
||
|
|
2 2S 0.87608 0.43804 0.43804 0.00000
|
||
|
|
3 3S 0.85870 0.42935 0.42935 0.00000
|
||
|
|
4 4PX 0.87771 0.43885 0.43885 0.00000
|
||
|
|
5 4PY 0.87771 0.43885 0.43885 0.00000
|
||
|
|
6 4PZ 1.01660 0.50830 0.50830 0.00000
|
||
|
|
7 5PX 0.58714 0.29357 0.29357 0.00000
|
||
|
|
8 5PY 0.58714 0.29357 0.29357 0.00000
|
||
|
|
9 5PZ 0.39901 0.19951 0.19951 0.00000
|
||
|
|
10 6D 0 0.01066 0.00533 0.00533 0.00000
|
||
|
|
11 6D+1 0.00749 0.00375 0.00375 0.00000
|
||
|
|
12 6D-1 0.00749 0.00375 0.00375 0.00000
|
||
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 C 1S 1.99926 0.99963 0.99963 0.00000
|
||
|
|
16 2S 0.84088 0.42044 0.42044 0.00000
|
||
|
|
17 3S 0.93104 0.46552 0.46552 0.00000
|
||
|
|
18 4PX 0.32404 0.16202 0.16202 0.00000
|
||
|
|
19 4PY 0.32404 0.16202 0.16202 0.00000
|
||
|
|
20 4PZ 0.85819 0.42909 0.42909 0.00000
|
||
|
|
21 5PX 0.15570 0.07785 0.07785 0.00000
|
||
|
|
22 5PY 0.15570 0.07785 0.07785 0.00000
|
||
|
|
23 5PZ 0.17603 0.08801 0.08801 0.00000
|
||
|
|
24 6D 0 0.03452 0.01726 0.01726 0.00000
|
||
|
|
25 6D+1 0.04792 0.02396 0.02396 0.00000
|
||
|
|
26 6D-1 0.04792 0.02396 0.02396 0.00000
|
||
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
Condensed to atoms (all electrons):
|
||
|
|
1 2
|
||
|
|
1 O 7.382959 0.721804
|
||
|
|
2 C 0.721804 5.173433
|
||
|
|
Atomic-Atomic Spin Densities.
|
||
|
|
1 2
|
||
|
|
1 O 0.000000 0.000000
|
||
|
|
2 C 0.000000 0.000000
|
||
|
|
Mulliken charges and spin densities:
|
||
|
|
1 2
|
||
|
|
1 O -0.104763 0.000000
|
||
|
|
2 C 0.104763 0.000000
|
||
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
||
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
|
1 2
|
||
|
|
1 O -0.104763 0.000000
|
||
|
|
2 C 0.104763 0.000000
|
||
|
|
Electronic spatial extent (au): <R**2>= 39.6029
|
||
|
|
Charge= 0.0000 electrons
|
||
|
|
Dipole moment (field-independent basis, Debye):
|
||
|
|
X= 0.0000 Y= 0.0000 Z= -0.2468 Tot= 0.2468
|
||
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
|
XX= -10.0368 YY= -10.0368 ZZ= -12.1315
|
||
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
|
XX= 0.6982 YY= 0.6982 ZZ= -1.3965
|
||
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 6.0208 XYY= 0.0000
|
||
|
|
XXY= 0.0000 XXZ= 1.0428 XZZ= 0.0000 YZZ= 0.0000
|
||
|
|
YYZ= 1.0428 XYZ= 0.0000
|
||
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
|
XXXX= -8.2370 YYYY= -8.2370 ZZZZ= -35.4996 XXXY= 0.0000
|
||
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
|
ZZZY= 0.0000 XXYY= -2.7457 XXZZ= -6.6683 YYZZ= -6.6683
|
||
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
|
N-N= 2.246020865323D+01 E-N=-3.106497971737D+02 KE= 1.125826468504D+02
|
||
|
|
Symmetry A1 KE= 1.046651686372D+02
|
||
|
|
Symmetry A2 KE= 7.368383006643D-52
|
||
|
|
Symmetry B1 KE= 3.958739106582D+00
|
||
|
|
Symmetry B2 KE= 3.958739106582D+00
|
||
|
|
Orbital energies and kinetic energies (alpha):
|
||
|
|
1 2
|
||
|
|
1 O -20.669398 29.201325
|
||
|
|
2 O -11.367730 16.039686
|
||
|
|
3 O -1.521051 2.892168
|
||
|
|
4 O -0.801856 2.626312
|
||
|
|
5 O -0.633242 1.979370
|
||
|
|
6 O -0.633242 1.979370
|
||
|
|
7 O -0.549137 1.573093
|
||
|
|
8 V 0.153518 1.442121
|
||
|
|
9 V 0.153518 1.442121
|
||
|
|
10 V 0.382385 0.933970
|
||
|
|
11 V 0.672114 2.064134
|
||
|
|
12 V 0.672114 2.064134
|
||
|
|
13 V 0.726230 1.999134
|
||
|
|
14 V 1.015028 2.981267
|
||
|
|
15 V 1.060964 2.981921
|
||
|
|
16 V 1.224881 3.394021
|
||
|
|
17 V 1.224881 3.394021
|
||
|
|
18 V 1.344177 1.929236
|
||
|
|
19 V 1.344177 1.929236
|
||
|
|
20 V 1.556158 2.580021
|
||
|
|
21 V 1.556158 2.580021
|
||
|
|
22 V 1.938907 3.890662
|
||
|
|
23 V 2.337469 5.129061
|
||
|
|
24 V 2.936731 4.210893
|
||
|
|
25 V 2.936731 4.210893
|
||
|
|
26 V 3.423668 4.790222
|
||
|
|
27 V 3.423668 4.790222
|
||
|
|
28 V 3.867967 5.843700
|
||
|
|
Total kinetic energy from orbitals= 1.125826468504D+02
|
||
|
|
Isotropic Fermi Contact Couplings
|
||
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
|
1 O(17) 0.00000 0.00000 0.00000 0.00000
|
||
|
|
2 C(13) 0.00000 0.00000 0.00000 0.00000
|
||
|
|
--------------------------------------------------------
|
||
|
|
Center ---- Spin Dipole Couplings ----
|
||
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
|
--------------------------------------------------------
|
||
|
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
|
--------------------------------------------------------
|
||
|
|
XY XZ YZ
|
||
|
|
--------------------------------------------------------
|
||
|
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
|
--------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
---------------------------------------------------------------------------------
|
||
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||
|
|
---------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||
|
|
|
||
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
|
1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
|
||
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
|
2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
|
||
|
|
|
||
|
|
---------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
|
Leave Link 601 at Mon Mar 25 23:50:53 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1O1\LOOS\25-Mar-2019\0\
|
||
|
|
\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\O\C,1,1.1309114\\Versi
|
||
|
|
on=ES64L-G09RevD.01\State=1-SG\HF=-112.7490226\MP2=-113.0362378\MP3=-1
|
||
|
|
13.0351464\PUHF=-112.7490226\PMP2-0=-113.0362378\MP4SDQ=-113.0458656\C
|
||
|
|
CSD=-113.043841\CCSD(T)=-113.0545627\RMSD=9.336e-09\PG=C*V [C*(C1O1)]\
|
||
|
|
\@
|
||
|
|
|
||
|
|
|
||
|
|
GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE.
|
||
|
|
|
||
|
|
-- MAURICE CHEVALIER
|
||
|
|
Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds.
|
||
|
|
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||
|
|
Normal termination of Gaussian 09 at Mon Mar 25 23:50:53 2019.
|