1442 lines
82 KiB
Plaintext
1442 lines
82 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=CS.inp
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Output=CS.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39876.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39877.
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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 23:52:58 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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C
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S 1 CS
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Variables:
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CS 1.54093
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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= 12 32
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AtmWgt= 12.0000000 31.9720718
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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= 6.0000000 16.0000000
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Leave Link 101 at Mon Mar 25 23:52:58 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 6 0 0.000000 0.000000 0.000000
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2 16 0 0.000000 0.000000 1.540932
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---------------------------------------------------------------------
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Stoichiometry CS
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Framework group C*V[C*(CS)]
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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 6 0 0.000000 0.000000 -1.120678
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2 16 0 0.000000 0.000000 0.420254
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 24.3935529 24.3935529
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Leave Link 202 at Mon Mar 25 23:52:58 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: 12 primitive shells out of 72 were deleted.
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AO basis set (Overlap normalization):
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Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.117774379459
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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 C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -2.117774379459
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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 C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.117774379459
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0.1596000000D+00 0.1000000000D+01
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Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -2.117774379459
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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 C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -2.117774379459
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0.1517000000D+00 0.1000000000D+01
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Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -2.117774379459
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0.5500000000D+00 0.1000000000D+01
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Atom S2 Shell 7 S 9 bf 15 - 15 0.000000000000 0.000000000000 0.794165392297
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0.1108000000D+06 0.2473264502D-03
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0.1661000000D+05 0.1917849609D-02
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0.3781000000D+04 0.9949164926D-02
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0.1071000000D+04 0.4024606574D-01
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0.3498000000D+03 0.1284272288D+00
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0.1263000000D+03 0.3030281224D+00
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0.4926000000D+02 0.4205361301D+00
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0.2016000000D+02 0.2302228118D+00
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0.5720000000D+01 0.2021310901D-01
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Atom S2 Shell 8 S 8 bf 16 - 16 0.000000000000 0.000000000000 0.794165392297
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0.3781000000D+04 -0.5704258203D-04
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0.1071000000D+04 -0.1860388020D-03
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0.3498000000D+03 -0.3427009259D-02
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0.1263000000D+03 -0.1562304640D-01
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0.4926000000D+02 -0.8130386109D-01
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0.2016000000D+02 -0.5831059483D-01
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0.5720000000D+01 0.5046764331D+00
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0.2182000000D+01 0.5994579212D+00
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Atom S2 Shell 9 S 8 bf 17 - 17 0.000000000000 0.000000000000 0.794165392297
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0.3781000000D+04 -0.7060308248D-05
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0.1071000000D+04 0.2628275250D-04
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0.1263000000D+03 0.1430252033D-02
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0.4926000000D+02 0.4150870042D-02
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0.2016000000D+02 0.1071433285D-01
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0.5720000000D+01 -0.1137041117D+00
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0.2182000000D+01 -0.4134807352D+00
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0.4327000000D+00 0.1219112878D+01
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Atom S2 Shell 10 S 1 bf 18 - 18 0.000000000000 0.000000000000 0.794165392297
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0.1570000000D+00 0.1000000000D+01
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Atom S2 Shell 11 P 6 bf 19 - 21 0.000000000000 0.000000000000 0.794165392297
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0.3997000000D+03 0.4492098529D-02
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0.9419000000D+02 0.3429423432D-01
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0.2975000000D+02 0.1448173162D+00
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0.1077000000D+02 0.3552755390D+00
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0.4119000000D+01 0.4613191954D+00
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0.1625000000D+01 0.2056299248D+00
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Atom S2 Shell 12 P 6 bf 22 - 24 0.000000000000 0.000000000000 0.794165392297
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0.9419000000D+02 0.3591120971D-03
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0.2975000000D+02 -0.2649934096D-02
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0.1077000000D+02 -0.2500977796D-02
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0.4119000000D+01 -0.4704960514D-01
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0.1625000000D+01 0.1371651777D+00
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0.4726000000D+00 0.9235408885D+00
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Atom S2 Shell 13 P 1 bf 25 - 27 0.000000000000 0.000000000000 0.794165392297
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0.1407000000D+00 0.1000000000D+01
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Atom S2 Shell 14 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.794165392297
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0.4790000000D+00 0.1000000000D+01
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There are 18 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 7 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 7 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 16 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 7 symmetry adapted basis functions of B1 symmetry.
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There are 7 symmetry adapted basis functions of B2 symmetry.
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32 basis functions, 104 primitive gaussians, 34 cartesian basis functions
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11 alpha electrons 11 beta electrons
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nuclear repulsion energy 32.9677148309 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 23:52:58 2019, MaxMem= 33554432 cpu: 0.0
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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= 32 RedAO= T EigKep= 2.08D-02 NBF= 16 2 7 7
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NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7
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Leave Link 302 at Mon Mar 25 23:52:58 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 23:52:58 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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= -434.933692632032
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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) (SG) (PI) (PI)
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(SG)
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Virtual (PI) (PI) (SG) (SG) (PI) (PI) (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 23:52:59 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=1014682.
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IVT= 22530 IEndB= 22530 NGot= 33554432 MDV= 33452861
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LenX= 33452861 LenY= 33451264
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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= 528 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= -435.215094623153
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DIIS: error= 5.19D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -435.215094623153 IErMin= 1 ErrMin= 5.19D-02
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ErrMax= 5.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-01 BMatP= 1.20D-01
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IDIUse=3 WtCom= 4.81D-01 WtEn= 5.19D-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= 0.466 Goal= None Shift= 0.000
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GapD= 0.466 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=1.45D-02 MaxDP=1.05D-01 OVMax= 2.33D-01
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Cycle 2 Pass 1 IDiag 1:
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E= -435.256720154552 Delta-E= -0.041625531399 Rises=F Damp=F
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DIIS: error= 3.93D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -435.256720154552 IErMin= 2 ErrMin= 3.93D-02
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ErrMax= 3.93D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-02 BMatP= 1.20D-01
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IDIUse=3 WtCom= 6.07D-01 WtEn= 3.93D-01
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Coeff-Com: 0.402D+00 0.598D+00
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Coeff-En: 0.363D+00 0.637D+00
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Coeff: 0.386D+00 0.614D+00
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Gap= 0.513 Goal= None Shift= 0.000
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RMSDP=8.76D-03 MaxDP=1.10D-01 DE=-4.16D-02 OVMax= 1.05D-01
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Cycle 3 Pass 1 IDiag 1:
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E= -435.326978835070 Delta-E= -0.070258680518 Rises=F Damp=F
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DIIS: error= 6.74D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -435.326978835070 IErMin= 3 ErrMin= 6.74D-03
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ErrMax= 6.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-03 BMatP= 6.16D-02
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IDIUse=3 WtCom= 9.33D-01 WtEn= 6.74D-02
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Coeff-Com: -0.574D-01 0.513D-01 0.101D+01
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.536D-01 0.478D-01 0.101D+01
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Gap= 0.530 Goal= None Shift= 0.000
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RMSDP=1.39D-03 MaxDP=1.10D-02 DE=-7.03D-02 OVMax= 2.62D-02
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Cycle 4 Pass 1 IDiag 1:
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E= -435.329243177906 Delta-E= -0.002264342836 Rises=F Damp=F
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DIIS: error= 1.59D-03 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -435.329243177906 IErMin= 4 ErrMin= 1.59D-03
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ErrMax= 1.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-04 BMatP= 1.19D-03
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IDIUse=3 WtCom= 9.84D-01 WtEn= 1.59D-02
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Coeff-Com: 0.151D-01-0.715D-01-0.340D+00 0.140D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.149D-01-0.704D-01-0.334D+00 0.139D+01
|
|
Gap= 0.529 Goal= None Shift= 0.000
|
|
RMSDP=7.98D-04 MaxDP=1.08D-02 DE=-2.26D-03 OVMax= 7.06D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -435.329495577799 Delta-E= -0.000252399893 Rises=F Damp=F
|
|
DIIS: error= 4.04D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -435.329495577799 IErMin= 5 ErrMin= 4.04D-04
|
|
ErrMax= 4.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-06 BMatP= 1.23D-04
|
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.04D-03
|
|
Coeff-Com: -0.327D-02 0.151D-01 0.768D-01-0.512D+00 0.142D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.325D-02 0.150D-01 0.765D-01-0.510D+00 0.142D+01
|
|
Gap= 0.529 Goal= None Shift= 0.000
|
|
RMSDP=2.59D-04 MaxDP=2.42D-03 DE=-2.52D-04 OVMax= 2.72D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -435.329515197342 Delta-E= -0.000019619543 Rises=F Damp=F
|
|
DIIS: error= 7.60D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -435.329515197342 IErMin= 6 ErrMin= 7.60D-05
|
|
ErrMax= 7.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-07 BMatP= 6.06D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.840D-03 0.578D-02 0.258D-01-0.866D-01-0.129D+00 0.119D+01
|
|
Coeff: -0.840D-03 0.578D-02 0.258D-01-0.866D-01-0.129D+00 0.119D+01
|
|
Gap= 0.529 Goal= None Shift= 0.000
|
|
RMSDP=6.11D-05 MaxDP=6.08D-04 DE=-1.96D-05 OVMax= 5.98D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -435.329516156675 Delta-E= -0.000000959333 Rises=F Damp=F
|
|
DIIS: error= 1.41D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -435.329516156675 IErMin= 7 ErrMin= 1.41D-05
|
|
ErrMax= 1.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.02D-09 BMatP= 2.76D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.195D-03-0.107D-02-0.497D-02 0.310D-01-0.623D-01-0.736D-01
|
|
Coeff-Com: 0.111D+01
|
|
Coeff: 0.195D-03-0.107D-02-0.497D-02 0.310D-01-0.623D-01-0.736D-01
|
|
Coeff: 0.111D+01
|
|
Gap= 0.529 Goal= None Shift= 0.000
|
|
RMSDP=7.25D-06 MaxDP=6.29D-05 DE=-9.59D-07 OVMax= 6.83D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -435.329516173366 Delta-E= -0.000000016691 Rises=F Damp=F
|
|
DIIS: error= 2.70D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -435.329516173366 IErMin= 8 ErrMin= 2.70D-06
|
|
ErrMax= 2.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-10 BMatP= 6.02D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.201D-04 0.337D-04 0.409D-03-0.416D-02 0.129D-01-0.721D-02
|
|
Coeff-Com: -0.210D+00 0.121D+01
|
|
Coeff: -0.201D-04 0.337D-04 0.409D-03-0.416D-02 0.129D-01-0.721D-02
|
|
Coeff: -0.210D+00 0.121D+01
|
|
Gap= 0.529 Goal= None Shift= 0.000
|
|
RMSDP=1.32D-06 MaxDP=1.51D-05 DE=-1.67D-08 OVMax= 1.09D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -435.329516173781 Delta-E= -0.000000000415 Rises=F Damp=F
|
|
DIIS: error= 1.92D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -435.329516173781 IErMin= 9 ErrMin= 1.92D-07
|
|
ErrMax= 1.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 2.48D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.118D-05 0.885D-05-0.118D-04 0.340D-03-0.148D-02 0.276D-02
|
|
Coeff-Com: 0.184D-01-0.199D+00 0.118D+01
|
|
Coeff: 0.118D-05 0.885D-05-0.118D-04 0.340D-03-0.148D-02 0.276D-02
|
|
Coeff: 0.184D-01-0.199D+00 0.118D+01
|
|
Gap= 0.529 Goal= None Shift= 0.000
|
|
RMSDP=8.09D-08 MaxDP=9.55D-07 DE=-4.15D-10 OVMax= 7.58D-07
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -435.329516173783 Delta-E= -0.000000000002 Rises=F Damp=F
|
|
DIIS: error= 2.55D-08 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -435.329516173783 IErMin=10 ErrMin= 2.55D-08
|
|
ErrMax= 2.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-14 BMatP= 1.21D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.345D-07-0.237D-05-0.366D-05-0.281D-05 0.117D-03-0.510D-03
|
|
Coeff-Com: -0.507D-03 0.203D-01-0.223D+00 0.120D+01
|
|
Coeff: 0.345D-07-0.237D-05-0.366D-05-0.281D-05 0.117D-03-0.510D-03
|
|
Coeff: -0.507D-03 0.203D-01-0.223D+00 0.120D+01
|
|
Gap= 0.529 Goal= None Shift= 0.000
|
|
RMSDP=1.72D-08 MaxDP=1.88D-07 DE=-2.10D-12 OVMax= 1.15D-07
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -435.329516173783 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 5.55D-09 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -435.329516173783 IErMin=11 ErrMin= 5.55D-09
|
|
ErrMax= 5.55D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-16 BMatP= 1.92D-14
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.533D-07 0.164D-06 0.133D-05-0.102D-04 0.210D-04 0.178D-04
|
|
Coeff-Com: -0.362D-03 0.160D-02 0.810D-03-0.140D+00 0.114D+01
|
|
Coeff: -0.533D-07 0.164D-06 0.133D-05-0.102D-04 0.210D-04 0.178D-04
|
|
Coeff: -0.362D-03 0.160D-02 0.810D-03-0.140D+00 0.114D+01
|
|
Gap= 0.529 Goal= None Shift= 0.000
|
|
RMSDP=2.35D-09 MaxDP=2.27D-08 DE=-3.98D-13 OVMax= 1.49D-08
|
|
|
|
SCF Done: E(ROHF) = -435.329516174 A.U. after 11 cycles
|
|
NFock= 11 Conv=0.23D-08 -V/T= 2.0001
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 4.353061060875D+02 PE=-1.100698555494D+03 EE= 1.970952184021D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Mon Mar 25 23:52:59 2019, MaxMem= 33554432 cpu: 0.2
|
|
(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= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 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 3.16D-04
|
|
Largest core mixing into a valence orbital is 1.54D-04
|
|
Largest valence mixing into a core orbital is 3.16D-04
|
|
Largest core mixing into a valence orbital is 1.54D-04
|
|
Range of M.O.s used for correlation: 7 32
|
|
NBasis= 32 NAE= 11 NBE= 11 NFC= 6 NFV= 0
|
|
NROrb= 26 NOA= 5 NOB= 5 NVA= 21 NVB= 21
|
|
Singles contribution to E2= -0.1229571447D-16
|
|
Leave Link 801 at Mon Mar 25 23:52:59 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= 33356627
|
|
LASXX= 9480 LTotXX= 9480 LenRXX= 9480
|
|
LTotAB= 11427 MaxLAS= 77350 LenRXY= 77350
|
|
NonZer= 83200 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 807726
|
|
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= 33356627
|
|
LASXX= 9480 LTotXX= 9480 LenRXX= 77350
|
|
LTotAB= 7431 MaxLAS= 77350 LenRXY= 7431
|
|
NonZer= 83200 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 805677
|
|
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 = 0.1636360160D-01 E2= -0.3177112091D-01
|
|
alpha-beta T2 = 0.8998430819D-01 E2= -0.1801797903D+00
|
|
beta-beta T2 = 0.1636360160D-01 E2= -0.3177112091D-01
|
|
ANorm= 0.1059580819D+01
|
|
E2 = -0.2437220321D+00 EUMP2 = -0.43557323820593D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.43532951617D+03 E(PMP2)= -0.43557323821D+03
|
|
Leave Link 804 at Mon Mar 25 23:53:00 2019, MaxMem= 33554432 cpu: 0.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.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=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=963130.
|
|
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= 528 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)= 0.17699092D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 7.7843728D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2365929872
|
|
E3= -0.10355234D-01 EROMP3= -0.43558359344D+03
|
|
E4(SDQ)= -0.83717747D-02 ROMP4(SDQ)= -0.43559196521D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.23637817 E(Corr)= -435.56589435
|
|
NORM(A)= 0.10557185D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 4.0135277D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2387337367
|
|
DE(Corr)= -0.24600610 E(CORR)= -435.57552228 Delta=-9.63D-03
|
|
NORM(A)= 0.10564865D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 3.2330726D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2480682299
|
|
DE(Corr)= -0.24869681 E(CORR)= -435.57821298 Delta=-2.69D-03
|
|
NORM(A)= 0.10622537D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 2.1417230D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2611882458
|
|
DE(Corr)= -0.25258450 E(CORR)= -435.58210067 Delta=-3.89D-03
|
|
NORM(A)= 0.10767244D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 2.3381519D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2606674795
|
|
DE(Corr)= -0.26113369 E(CORR)= -435.59064986 Delta=-8.55D-03
|
|
NORM(A)= 0.10764731D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 6.3619840D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2607879773
|
|
DE(Corr)= -0.26065105 E(CORR)= -435.59016723 Delta= 4.83D-04
|
|
NORM(A)= 0.10769065D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.4599369D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2607726905
|
|
DE(Corr)= -0.26077418 E(CORR)= -435.59029035 Delta=-1.23D-04
|
|
NORM(A)= 0.10769315D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 5.2305927D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2607779623
|
|
DE(Corr)= -0.26078086 E(CORR)= -435.59029703 Delta=-6.68D-06
|
|
NORM(A)= 0.10769313D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.3008101D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2607759508
|
|
DE(Corr)= -0.26077567 E(CORR)= -435.59029184 Delta= 5.19D-06
|
|
NORM(A)= 0.10769312D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 4.8425975D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2607767489
|
|
DE(Corr)= -0.26077643 E(CORR)= -435.59029261 Delta=-7.66D-07
|
|
NORM(A)= 0.10769319D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.4460986D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2607764913
|
|
DE(Corr)= -0.26077638 E(CORR)= -435.59029256 Delta= 4.84D-08
|
|
NORM(A)= 0.10769323D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 5.1613346D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2607766667
|
|
DE(Corr)= -0.26077668 E(CORR)= -435.59029286 Delta=-2.98D-07
|
|
NORM(A)= 0.10769324D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 2.0008405D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2607766534
|
|
DE(Corr)= -0.26077663 E(CORR)= -435.59029280 Delta= 5.69D-08
|
|
NORM(A)= 0.10769325D+01
|
|
CI/CC converged in 13 iterations to DelEn= 5.69D-08 Conv= 1.00D-07 ErrA1= 2.00D-06 Conv= 1.00D-05
|
|
Largest amplitude= 9.92D-02
|
|
Time for triples= 4.42 seconds.
|
|
T4(CCSD)= -0.16166602D-01
|
|
T5(CCSD)= 0.18173705D-02
|
|
CCSD(T)= -0.43560464203D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Mon Mar 25 23:53:17 2019, MaxMem= 33554432 cpu: 7.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
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Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
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**********************************************************************
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Population analysis using the SCF density.
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**********************************************************************
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Orbital symmetries:
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Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
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(PI)
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Virtual (PI) (PI) (SG) (SG) (PI) (PI) (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 is 1-SG.
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Alpha occ. eigenvalues -- -91.99804 -11.35978 -9.00639 -6.68723 -6.68499
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Alpha occ. eigenvalues -- -6.68499 -1.10147 -0.69025 -0.46796 -0.45995
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Alpha occ. eigenvalues -- -0.45995
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|
Alpha virt. eigenvalues -- 0.06902 0.06902 0.27388 0.54310 0.62643
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Alpha virt. eigenvalues -- 0.62643 0.65981 0.73646 0.75440 0.75440
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|
Alpha virt. eigenvalues -- 0.77583 0.77583 0.85627 0.85627 1.06939
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Alpha virt. eigenvalues -- 1.40375 1.41436 1.41436 1.73049 1.73049
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Alpha virt. eigenvalues -- 2.12001
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Molecular Orbital Coefficients:
|
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1 2 3 4 5
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O O O O O
|
|
Eigenvalues -- -91.99804 -11.35978 -9.00639 -6.68723 -6.68499
|
|
1 1 C 1S 0.00000 0.99754 -0.00052 0.00076 0.00000
|
|
2 2S -0.00007 0.01492 -0.00128 -0.00057 0.00000
|
|
3 3S 0.00023 -0.00396 0.00549 -0.00037 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
6 4PZ -0.00005 0.00288 -0.00055 -0.00101 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
9 5PZ 0.00010 -0.00123 0.00229 -0.00007 0.00000
|
|
10 6D 0 -0.00005 0.00130 -0.00045 -0.00061 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 0.00011
|
|
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 S 1S 1.00125 -0.00006 -0.27501 -0.00052 0.00000
|
|
16 2S -0.00444 -0.00001 1.03548 0.00194 0.00000
|
|
17 3S 0.00077 -0.00069 0.03494 -0.00093 0.00000
|
|
18 4S -0.00059 0.00147 -0.01458 0.00025 0.00000
|
|
19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 5PY 0.00000 0.00000 0.00000 0.00000 0.99642
|
|
21 5PZ -0.00003 -0.00010 -0.00121 0.99621 0.00000
|
|
22 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 6PY 0.00000 0.00000 0.00000 0.00000 0.01081
|
|
24 6PZ -0.00003 0.00092 -0.00136 0.01109 0.00000
|
|
25 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 7PY 0.00000 0.00000 0.00000 0.00000 -0.00069
|
|
27 7PZ 0.00014 -0.00059 0.00320 -0.00069 0.00000
|
|
28 8D 0 0.00000 -0.00104 0.00026 -0.00024 0.00000
|
|
29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
O O O O O
|
|
Eigenvalues -- -6.68499 -1.10147 -0.69025 -0.46796 -0.45995
|
|
1 1 C 1S 0.00000 -0.12687 0.13997 0.09223 0.00000
|
|
2 2S 0.00000 0.27644 -0.33635 -0.19257 0.00000
|
|
3 3S 0.00000 0.16848 -0.33003 -0.43624 0.00000
|
|
4 4PX 0.00005 0.00000 0.00000 0.00000 0.27628
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.18348 0.00250 0.48684 0.00000
|
|
7 5PX 0.00009 0.00000 0.00000 0.00000 0.17493
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.03462 0.02012 0.25814 0.00000
|
|
10 6D 0 0.00000 0.03124 -0.00382 0.03600 0.00000
|
|
11 6D+1 0.00011 0.00000 0.00000 0.00000 0.04840
|
|
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 S 1S 0.00000 0.06159 0.04782 -0.00069 0.00000
|
|
16 2S 0.00000 -0.22678 -0.18224 0.01979 0.00000
|
|
17 3S 0.00000 0.38861 0.31186 0.01965 0.00000
|
|
18 4S 0.00000 0.30465 0.45057 -0.17493 0.00000
|
|
19 5PX 0.99642 0.00000 0.00000 0.00000 -0.21562
|
|
20 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 5PZ 0.00000 0.07810 -0.14460 0.15596 0.00000
|
|
22 6PX 0.01081 0.00000 0.00000 0.00000 0.49356
|
|
23 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 6PZ 0.00000 -0.14427 0.32301 -0.35475 0.00000
|
|
25 7PX -0.00069 0.00000 0.00000 0.00000 0.40690
|
|
26 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 7PZ 0.00000 -0.03291 0.16550 -0.20825 0.00000
|
|
28 8D 0 0.00000 0.04331 -0.04155 0.03313 0.00000
|
|
29 8D+1 0.00004 0.00000 0.00000 0.00000 -0.05926
|
|
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
O V V V V
|
|
Eigenvalues -- -0.45995 0.06902 0.06902 0.27388 0.54310
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.09254 -0.04526
|
|
2 2S 0.00000 0.00000 0.00000 -0.19252 -0.33169
|
|
3 3S 0.00000 0.00000 0.00000 -1.88519 1.40926
|
|
4 4PX 0.00000 0.00000 0.45320 0.00000 0.00000
|
|
5 4PY 0.27628 0.45320 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 -0.30000 -0.40164
|
|
7 5PX 0.00000 0.00000 0.66447 0.00000 0.00000
|
|
8 5PY 0.17493 0.66447 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 -1.27865 1.61280
|
|
10 6D 0 0.00000 0.00000 0.00000 -0.04080 -0.00477
|
|
11 6D+1 0.00000 0.00000 0.02068 0.00000 0.00000
|
|
12 6D-1 0.04840 0.02068 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 S 1S 0.00000 0.00000 0.00000 0.01740 -0.05433
|
|
16 2S 0.00000 0.00000 0.00000 -0.17639 -0.06060
|
|
17 3S 0.00000 0.00000 0.00000 -0.04593 -0.84428
|
|
18 4S 0.00000 0.00000 0.00000 1.97627 -0.56838
|
|
19 5PX 0.00000 0.00000 0.12579 0.00000 0.00000
|
|
20 5PY -0.21562 0.12579 0.00000 0.00000 0.00000
|
|
21 5PZ 0.00000 0.00000 0.00000 0.05092 -0.01179
|
|
22 6PX 0.00000 0.00000 -0.28213 0.00000 0.00000
|
|
23 6PY 0.49356 -0.28213 0.00000 0.00000 0.00000
|
|
24 6PZ 0.00000 0.00000 0.00000 -0.05457 0.14987
|
|
25 7PX 0.00000 0.00000 -0.56808 0.00000 0.00000
|
|
26 7PY 0.40690 -0.56808 0.00000 0.00000 0.00000
|
|
27 7PZ 0.00000 0.00000 0.00000 -1.85444 0.59554
|
|
28 8D 0 0.00000 0.00000 0.00000 -0.17037 -0.38683
|
|
29 8D+1 0.00000 0.00000 -0.11166 0.00000 0.00000
|
|
30 8D-1 -0.05926 -0.11166 0.00000 0.00000 0.00000
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.62643 0.62643 0.65981 0.73646 0.75440
|
|
1 1 C 1S 0.00000 0.00000 0.05337 -0.00468 0.00000
|
|
2 2S 0.00000 0.00000 -0.53362 -0.53834 0.00000
|
|
3 3S 0.00000 0.00000 0.12646 -0.33789 0.00000
|
|
4 4PX 0.43014 0.00000 0.00000 0.00000 -0.88025
|
|
5 4PY 0.00000 0.43014 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.32732 0.53529 0.00000
|
|
7 5PX -0.47944 0.00000 0.00000 0.00000 1.14552
|
|
8 5PY 0.00000 -0.47944 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 -0.88141 -0.65471 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00722 -0.22540 0.00000
|
|
11 6D+1 0.14547 0.00000 0.00000 0.00000 0.00507
|
|
12 6D-1 0.00000 0.14547 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 S 1S 0.00000 0.00000 -0.06024 -0.03840 0.00000
|
|
16 2S 0.00000 0.00000 -0.13017 -0.08241 0.00000
|
|
17 3S 0.00000 0.00000 -1.03418 -0.64887 0.00000
|
|
18 4S 0.00000 0.00000 1.60900 1.24081 0.00000
|
|
19 5PX -0.23175 0.00000 0.00000 0.00000 -0.18317
|
|
20 5PY 0.00000 -0.23175 0.00000 0.00000 0.00000
|
|
21 5PZ 0.00000 0.00000 0.19141 -0.23223 0.00000
|
|
22 6PX 0.92868 0.00000 0.00000 0.00000 0.73294
|
|
23 6PY 0.00000 0.92868 0.00000 0.00000 0.00000
|
|
24 6PZ 0.00000 0.00000 -0.77216 0.86959 0.00000
|
|
25 7PX -0.80795 0.00000 0.00000 0.00000 -1.01490
|
|
26 7PY 0.00000 -0.80795 0.00000 0.00000 0.00000
|
|
27 7PZ 0.00000 0.00000 0.42615 -1.20113 0.00000
|
|
28 8D 0 0.00000 0.00000 -0.08341 0.31924 0.00000
|
|
29 8D+1 -0.30325 0.00000 0.00000 0.00000 0.09369
|
|
30 8D-1 0.00000 -0.30325 0.00000 0.00000 0.00000
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.75440 0.77583 0.77583 0.85627 0.85627
|
|
1 1 C 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 0.00000 0.00000 0.00000 0.00000 0.43050
|
|
5 4PY -0.88025 0.00000 0.00000 0.43050 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.06849
|
|
8 5PY 1.14552 0.00000 0.00000 0.06849 0.00000
|
|
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 -0.19022
|
|
12 6D-1 0.00507 0.00000 0.00000 -0.19022 0.00000
|
|
13 6D+2 0.00000 0.00000 0.15432 0.00000 0.00000
|
|
14 6D-2 0.00000 0.15432 0.00000 0.00000 0.00000
|
|
15 2 S 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 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 5PX 0.00000 0.00000 0.00000 0.00000 -0.09771
|
|
20 5PY -0.18317 0.00000 0.00000 -0.09771 0.00000
|
|
21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 6PX 0.00000 0.00000 0.00000 0.00000 0.40914
|
|
23 6PY 0.73294 0.00000 0.00000 0.40914 0.00000
|
|
24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 7PX 0.00000 0.00000 0.00000 0.00000 -0.43438
|
|
26 7PY -1.01490 0.00000 0.00000 -0.43438 0.00000
|
|
27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 8D+1 0.00000 0.00000 0.00000 0.00000 0.85842
|
|
30 8D-1 0.09369 0.00000 0.00000 0.85842 0.00000
|
|
31 8D+2 0.00000 0.00000 0.97072 0.00000 0.00000
|
|
32 8D-2 0.00000 0.97072 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 1.06939 1.40375 1.41436 1.41436 1.73049
|
|
1 1 C 1S -0.02515 0.02793 0.00000 0.00000 0.00000
|
|
2 2S -1.62836 -0.65466 0.00000 0.00000 0.00000
|
|
3 3S 4.54159 -0.73517 0.00000 0.00000 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00745
|
|
6 4PZ -0.05868 -0.85925 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.38793
|
|
9 5PZ 1.99507 -0.04757 0.00000 0.00000 0.00000
|
|
10 6D 0 0.06413 0.21114 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 1.13038
|
|
13 6D+2 0.00000 0.00000 0.00000 0.99456 0.00000
|
|
14 6D-2 0.00000 0.00000 0.99456 0.00000 0.00000
|
|
15 2 S 1S 0.07866 -0.02349 0.00000 0.00000 0.00000
|
|
16 2S 0.32103 -0.20916 0.00000 0.00000 0.00000
|
|
17 3S 1.58297 -0.65906 0.00000 0.00000 0.00000
|
|
18 4S -4.52905 1.41850 0.00000 0.00000 0.00000
|
|
19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 5PY 0.00000 0.00000 0.00000 0.00000 0.06072
|
|
21 5PZ 0.05210 0.06921 0.00000 0.00000 0.00000
|
|
22 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 6PY 0.00000 0.00000 0.00000 0.00000 -0.22574
|
|
24 6PZ -0.11886 -0.12729 0.00000 0.00000 0.00000
|
|
25 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 7PY 0.00000 0.00000 0.00000 0.00000 -0.29605
|
|
27 7PZ 2.16965 -0.90149 0.00000 0.00000 0.00000
|
|
28 8D 0 -0.25576 1.09003 0.00000 0.00000 0.00000
|
|
29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.72015
|
|
31 8D+2 0.00000 0.00000 0.00000 -0.26583 0.00000
|
|
32 8D-2 0.00000 0.00000 -0.26583 0.00000 0.00000
|
|
31 32
|
|
V V
|
|
Eigenvalues -- 1.73049 2.12001
|
|
1 1 C 1S 0.00000 -0.09241
|
|
2 2S 0.00000 -0.33516
|
|
3 3S 0.00000 2.90495
|
|
4 4PX 0.00745 0.00000
|
|
5 4PY 0.00000 0.00000
|
|
6 4PZ 0.00000 0.59225
|
|
7 5PX 0.38793 0.00000
|
|
8 5PY 0.00000 0.00000
|
|
9 5PZ 0.00000 1.74135
|
|
10 6D 0 0.00000 1.46526
|
|
11 6D+1 1.13038 0.00000
|
|
12 6D-1 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000
|
|
15 2 S 1S 0.00000 -0.02017
|
|
16 2S 0.00000 0.10290
|
|
17 3S 0.00000 -0.19015
|
|
18 4S 0.00000 -2.64578
|
|
19 5PX 0.06072 0.00000
|
|
20 5PY 0.00000 0.00000
|
|
21 5PZ 0.00000 -0.19752
|
|
22 6PX -0.22574 0.00000
|
|
23 6PY 0.00000 0.00000
|
|
24 6PZ 0.00000 1.21867
|
|
25 7PX -0.29605 0.00000
|
|
26 7PY 0.00000 0.00000
|
|
27 7PZ 0.00000 1.14683
|
|
28 8D 0 0.00000 -0.87093
|
|
29 8D+1 0.72015 0.00000
|
|
30 8D-1 0.00000 0.00000
|
|
31 8D+2 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.03929
|
|
2 2S -0.08503 0.22686
|
|
3 3S -0.11176 0.24152 0.32766
|
|
4 4PX 0.00000 0.00000 0.00000 0.07633
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.07633
|
|
6 4PZ 0.02485 -0.04383 -0.18231 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.04833 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.04833
|
|
9 5PZ 0.02101 -0.04693 -0.11340 0.00000 0.00000
|
|
10 6D 0 0.00012 0.00301 -0.00919 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.01337 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01337
|
|
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 S 1S -0.00110 0.00136 -0.00638 0.00000 0.00000
|
|
16 2S 0.00455 -0.00653 0.01898 0.00000 0.00000
|
|
17 3S -0.00455 -0.00131 -0.04583 0.00000 0.00000
|
|
18 4S 0.00976 -0.03361 -0.02115 0.00000 0.00000
|
|
19 5PX 0.00000 0.00000 0.00000 -0.05952 0.00000
|
|
20 5PY 0.00000 0.00000 0.00000 0.00000 -0.05952
|
|
21 5PZ -0.01511 0.03963 -0.00752 0.00000 0.00000
|
|
22 6PX 0.00000 0.00000 0.00000 0.13636 0.00000
|
|
23 6PY 0.00000 0.00000 0.00000 0.00000 0.13636
|
|
24 6PZ 0.03173 -0.08020 0.02383 0.00000 0.00000
|
|
25 7PX 0.00000 0.00000 0.00000 0.11242 0.00000
|
|
26 7PY 0.00000 0.00000 0.00000 0.00000 0.11242
|
|
27 7PZ 0.00754 -0.02467 0.03070 0.00000 0.00000
|
|
28 8D 0 -0.00929 0.01955 0.00656 0.00000 0.00000
|
|
29 8D+1 0.00000 0.00000 0.00000 -0.01637 0.00000
|
|
30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01637
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.27069
|
|
7 5PX 0.00000 0.03060
|
|
8 5PY 0.00000 0.00000 0.03060
|
|
9 5PZ 0.13207 0.00000 0.00000 0.06825
|
|
10 6D 0 0.02325 0.00000 0.00000 0.01029 0.00229
|
|
11 6D+1 0.00000 0.00847 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00847 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 S 1S 0.01119 0.00000 0.00000 0.00238 0.00179
|
|
16 2S -0.03300 0.00000 0.00000 -0.00404 -0.00614
|
|
17 3S 0.08163 0.00000 0.00000 0.02488 0.01164
|
|
18 4S -0.02812 0.00000 0.00000 -0.02558 0.00151
|
|
19 5PX 0.00000 -0.03763 0.00000 0.00000 0.00000
|
|
20 5PY 0.00000 0.00000 -0.03763 0.00000 0.00000
|
|
21 5PZ 0.08888 0.00000 0.00000 0.03999 0.00799
|
|
22 6PX 0.00000 0.08634 0.00000 0.00000 0.00000
|
|
23 6PY 0.00000 0.00000 0.08634 0.00000 0.00000
|
|
24 6PZ -0.19837 0.00000 0.00000 -0.09008 -0.01851
|
|
25 7PX 0.00000 0.07118 0.00000 0.00000 0.00000
|
|
26 7PY 0.00000 0.00000 0.07118 0.00000 0.00000
|
|
27 7PZ -0.10701 0.00000 0.00000 -0.05156 -0.00916
|
|
28 8D 0 0.02397 0.00000 0.00000 0.00922 0.00270
|
|
29 8D+1 0.00000 -0.01037 0.00000 0.00000 0.00000
|
|
30 8D-1 0.00000 0.00000 -0.01037 0.00000 0.00000
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 6D+1 0.00234
|
|
12 6D-1 0.00000 0.00234
|
|
13 6D+2 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 S 1S 0.00000 0.00000 0.00000 0.00000 1.08422
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 -0.31191
|
|
17 3S 0.00000 0.00000 0.00000 0.00000 0.03000
|
|
18 4S 0.00000 0.00000 0.00000 0.00000 0.04385
|
|
19 5PX -0.01032 0.00000 0.00000 0.00000 0.00000
|
|
20 5PY 0.00000 -0.01032 0.00000 0.00000 0.00000
|
|
21 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00243
|
|
22 6PX 0.02389 0.00000 0.00000 0.00000 0.00000
|
|
23 6PY 0.00000 0.02389 0.00000 0.00000 0.00000
|
|
24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00714
|
|
25 7PX 0.01969 0.00000 0.00000 0.00000 0.00000
|
|
26 7PY 0.00000 0.01969 0.00000 0.00000 0.00000
|
|
27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00529
|
|
28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00059
|
|
29 8D+1 -0.00287 0.00000 0.00000 0.00000 0.00000
|
|
30 8D-1 0.00000 -0.00287 0.00000 0.00000 0.00000
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 2S 1.15727
|
|
17 3S -0.10839 0.24988
|
|
18 4S -0.16975 0.25495 0.32664
|
|
19 5PX 0.00000 0.00000 0.00000 1.03935
|
|
20 5PY 0.00000 0.00000 0.00000 0.00000 1.03935
|
|
21 5PZ 0.01240 -0.01264 -0.06837 0.00000 0.00000
|
|
22 6PX 0.00000 0.00000 0.00000 -0.09565 0.00000
|
|
23 6PY 0.00000 0.00000 0.00000 0.00000 -0.09565
|
|
24 6PZ -0.03456 0.03764 0.16367 0.00000 0.00000
|
|
25 7PX 0.00000 0.00000 0.00000 -0.08842 0.00000
|
|
26 7PY 0.00000 0.00000 0.00000 0.00000 -0.08842
|
|
27 7PZ -0.02351 0.03484 0.10092 0.00000 0.00000
|
|
28 8D 0 -0.00132 0.00453 -0.01133 0.00000 0.00000
|
|
29 8D+1 0.00000 0.00000 0.00000 0.01281 0.00000
|
|
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.01281
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 5PZ 1.04376
|
|
22 6PX 0.00000 0.24372
|
|
23 6PY 0.00000 0.00000 0.24372
|
|
24 6PZ -0.10226 0.00000 0.00000 0.25112
|
|
25 7PX 0.00000 0.20082 0.00000 0.00000 0.16557
|
|
26 7PY 0.00000 0.00000 0.20082 0.00000 0.00000
|
|
27 7PZ -0.05967 0.00000 0.00000 0.13207 0.00000
|
|
28 8D 0 0.01432 0.00000 0.00000 -0.03142 0.00000
|
|
29 8D+1 0.00000 -0.02925 0.00000 0.00000 -0.02411
|
|
30 8D-1 0.00000 0.00000 -0.02925 0.00000 0.00000
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 7PY 0.16557
|
|
27 7PZ 0.00000 0.07185
|
|
28 8D 0 0.00000 -0.01520 0.00470
|
|
29 8D+1 0.00000 0.00000 0.00000 0.00351
|
|
30 8D-1 -0.02411 0.00000 0.00000 0.00000 0.00351
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32
|
|
31 8D+2 0.00000
|
|
32 8D-2 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.03929
|
|
2 2S -0.08503 0.22686
|
|
3 3S -0.11176 0.24152 0.32766
|
|
4 4PX 0.00000 0.00000 0.00000 0.07633
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.07633
|
|
6 4PZ 0.02485 -0.04383 -0.18231 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.04833 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.04833
|
|
9 5PZ 0.02101 -0.04693 -0.11340 0.00000 0.00000
|
|
10 6D 0 0.00012 0.00301 -0.00919 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.01337 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01337
|
|
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 S 1S -0.00110 0.00136 -0.00638 0.00000 0.00000
|
|
16 2S 0.00455 -0.00653 0.01898 0.00000 0.00000
|
|
17 3S -0.00455 -0.00131 -0.04583 0.00000 0.00000
|
|
18 4S 0.00976 -0.03361 -0.02115 0.00000 0.00000
|
|
19 5PX 0.00000 0.00000 0.00000 -0.05952 0.00000
|
|
20 5PY 0.00000 0.00000 0.00000 0.00000 -0.05952
|
|
21 5PZ -0.01511 0.03963 -0.00752 0.00000 0.00000
|
|
22 6PX 0.00000 0.00000 0.00000 0.13636 0.00000
|
|
23 6PY 0.00000 0.00000 0.00000 0.00000 0.13636
|
|
24 6PZ 0.03173 -0.08020 0.02383 0.00000 0.00000
|
|
25 7PX 0.00000 0.00000 0.00000 0.11242 0.00000
|
|
26 7PY 0.00000 0.00000 0.00000 0.00000 0.11242
|
|
27 7PZ 0.00754 -0.02467 0.03070 0.00000 0.00000
|
|
28 8D 0 -0.00929 0.01955 0.00656 0.00000 0.00000
|
|
29 8D+1 0.00000 0.00000 0.00000 -0.01637 0.00000
|
|
30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01637
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.27069
|
|
7 5PX 0.00000 0.03060
|
|
8 5PY 0.00000 0.00000 0.03060
|
|
9 5PZ 0.13207 0.00000 0.00000 0.06825
|
|
10 6D 0 0.02325 0.00000 0.00000 0.01029 0.00229
|
|
11 6D+1 0.00000 0.00847 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00847 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 S 1S 0.01119 0.00000 0.00000 0.00238 0.00179
|
|
16 2S -0.03300 0.00000 0.00000 -0.00404 -0.00614
|
|
17 3S 0.08163 0.00000 0.00000 0.02488 0.01164
|
|
18 4S -0.02812 0.00000 0.00000 -0.02558 0.00151
|
|
19 5PX 0.00000 -0.03763 0.00000 0.00000 0.00000
|
|
20 5PY 0.00000 0.00000 -0.03763 0.00000 0.00000
|
|
21 5PZ 0.08888 0.00000 0.00000 0.03999 0.00799
|
|
22 6PX 0.00000 0.08634 0.00000 0.00000 0.00000
|
|
23 6PY 0.00000 0.00000 0.08634 0.00000 0.00000
|
|
24 6PZ -0.19837 0.00000 0.00000 -0.09008 -0.01851
|
|
25 7PX 0.00000 0.07118 0.00000 0.00000 0.00000
|
|
26 7PY 0.00000 0.00000 0.07118 0.00000 0.00000
|
|
27 7PZ -0.10701 0.00000 0.00000 -0.05156 -0.00916
|
|
28 8D 0 0.02397 0.00000 0.00000 0.00922 0.00270
|
|
29 8D+1 0.00000 -0.01037 0.00000 0.00000 0.00000
|
|
30 8D-1 0.00000 0.00000 -0.01037 0.00000 0.00000
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 6D+1 0.00234
|
|
12 6D-1 0.00000 0.00234
|
|
13 6D+2 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 S 1S 0.00000 0.00000 0.00000 0.00000 1.08422
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 -0.31191
|
|
17 3S 0.00000 0.00000 0.00000 0.00000 0.03000
|
|
18 4S 0.00000 0.00000 0.00000 0.00000 0.04385
|
|
19 5PX -0.01032 0.00000 0.00000 0.00000 0.00000
|
|
20 5PY 0.00000 -0.01032 0.00000 0.00000 0.00000
|
|
21 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00243
|
|
22 6PX 0.02389 0.00000 0.00000 0.00000 0.00000
|
|
23 6PY 0.00000 0.02389 0.00000 0.00000 0.00000
|
|
24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00714
|
|
25 7PX 0.01969 0.00000 0.00000 0.00000 0.00000
|
|
26 7PY 0.00000 0.01969 0.00000 0.00000 0.00000
|
|
27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00529
|
|
28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00059
|
|
29 8D+1 -0.00287 0.00000 0.00000 0.00000 0.00000
|
|
30 8D-1 0.00000 -0.00287 0.00000 0.00000 0.00000
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 2S 1.15727
|
|
17 3S -0.10839 0.24988
|
|
18 4S -0.16975 0.25495 0.32664
|
|
19 5PX 0.00000 0.00000 0.00000 1.03935
|
|
20 5PY 0.00000 0.00000 0.00000 0.00000 1.03935
|
|
21 5PZ 0.01240 -0.01264 -0.06837 0.00000 0.00000
|
|
22 6PX 0.00000 0.00000 0.00000 -0.09565 0.00000
|
|
23 6PY 0.00000 0.00000 0.00000 0.00000 -0.09565
|
|
24 6PZ -0.03456 0.03764 0.16367 0.00000 0.00000
|
|
25 7PX 0.00000 0.00000 0.00000 -0.08842 0.00000
|
|
26 7PY 0.00000 0.00000 0.00000 0.00000 -0.08842
|
|
27 7PZ -0.02351 0.03484 0.10092 0.00000 0.00000
|
|
28 8D 0 -0.00132 0.00453 -0.01133 0.00000 0.00000
|
|
29 8D+1 0.00000 0.00000 0.00000 0.01281 0.00000
|
|
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.01281
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 5PZ 1.04376
|
|
22 6PX 0.00000 0.24372
|
|
23 6PY 0.00000 0.00000 0.24372
|
|
24 6PZ -0.10226 0.00000 0.00000 0.25112
|
|
25 7PX 0.00000 0.20082 0.00000 0.00000 0.16557
|
|
26 7PY 0.00000 0.00000 0.20082 0.00000 0.00000
|
|
27 7PZ -0.05967 0.00000 0.00000 0.13207 0.00000
|
|
28 8D 0 0.01432 0.00000 0.00000 -0.03142 0.00000
|
|
29 8D+1 0.00000 -0.02925 0.00000 0.00000 -0.02411
|
|
30 8D-1 0.00000 0.00000 -0.02925 0.00000 0.00000
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 7PY 0.16557
|
|
27 7PZ 0.00000 0.07185
|
|
28 8D 0 0.00000 -0.01520 0.00470
|
|
29 8D+1 0.00000 0.00000 0.00000 0.00351
|
|
30 8D-1 -0.02411 0.00000 0.00000 0.00000 0.00351
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32
|
|
31 8D+2 0.00000
|
|
32 8D-2 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 2.07857
|
|
2 2S -0.03506 0.45372
|
|
3 3S -0.04015 0.38664 0.65532
|
|
4 4PX 0.00000 0.00000 0.00000 0.15267
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.15267
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.05130 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.05130
|
|
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 S 1S 0.00000 0.00000 -0.00015 0.00000 0.00000
|
|
16 2S 0.00000 -0.00022 0.00318 0.00000 0.00000
|
|
17 3S -0.00014 -0.00043 -0.03042 0.00000 0.00000
|
|
18 4S 0.00096 -0.01952 -0.02162 0.00000 0.00000
|
|
19 5PX 0.00000 0.00000 0.00000 -0.00070 0.00000
|
|
20 5PY 0.00000 0.00000 0.00000 0.00000 -0.00070
|
|
21 5PZ 0.00000 -0.00155 0.00050 0.00000 0.00000
|
|
22 6PX 0.00000 0.00000 0.00000 0.02453 0.00000
|
|
23 6PY 0.00000 0.00000 0.00000 0.00000 0.02453
|
|
24 6PZ -0.00209 0.04109 -0.01358 0.00000 0.00000
|
|
25 7PX 0.00000 0.00000 0.00000 0.04289 0.00000
|
|
26 7PY 0.00000 0.00000 0.00000 0.00000 0.04289
|
|
27 7PZ -0.00165 0.02528 -0.03770 0.00000 0.00000
|
|
28 8D 0 -0.00134 0.01226 0.00225 0.00000 0.00000
|
|
29 8D+1 0.00000 0.00000 0.00000 0.00683 0.00000
|
|
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00683
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.54138
|
|
7 5PX 0.00000 0.06120
|
|
8 5PY 0.00000 0.00000 0.06120
|
|
9 5PZ 0.14020 0.00000 0.00000 0.13650
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00458
|
|
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 S 1S 0.00008 0.00000 0.00000 0.00013 0.00004
|
|
16 2S -0.00241 0.00000 0.00000 -0.00149 -0.00119
|
|
17 3S 0.03643 0.00000 0.00000 0.02713 0.00624
|
|
18 4S -0.01230 0.00000 0.00000 -0.03067 0.00043
|
|
19 5PX 0.00000 -0.00218 0.00000 0.00000 0.00000
|
|
20 5PY 0.00000 0.00000 -0.00218 0.00000 0.00000
|
|
21 5PZ -0.00681 0.00000 0.00000 -0.00329 -0.00136
|
|
22 6PX 0.00000 0.04255 0.00000 0.00000 0.00000
|
|
23 6PY 0.00000 0.00000 0.04255 0.00000 0.00000
|
|
24 6PZ 0.12529 0.00000 0.00000 0.04267 0.01136
|
|
25 7PX 0.00000 0.07652 0.00000 0.00000 0.00000
|
|
26 7PY 0.00000 0.00000 0.07652 0.00000 0.00000
|
|
27 7PZ 0.03793 0.00000 0.00000 0.01319 -0.00021
|
|
28 8D 0 0.01479 0.00000 0.00000 -0.00012 0.00091
|
|
29 8D+1 0.00000 0.00511 0.00000 0.00000 0.00000
|
|
30 8D-1 0.00000 0.00000 0.00511 0.00000 0.00000
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 6D+1 0.00469
|
|
12 6D-1 0.00000 0.00469
|
|
13 6D+2 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
15 2 S 1S 0.00000 0.00000 0.00000 0.00000 2.16844
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 -0.16952
|
|
17 3S 0.00000 0.00000 0.00000 0.00000 -0.00275
|
|
18 4S 0.00000 0.00000 0.00000 0.00000 0.00381
|
|
19 5PX -0.00054 0.00000 0.00000 0.00000 0.00000
|
|
20 5PY 0.00000 -0.00054 0.00000 0.00000 0.00000
|
|
21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 6PX 0.01054 0.00000 0.00000 0.00000 0.00000
|
|
23 6PY 0.00000 0.01054 0.00000 0.00000 0.00000
|
|
24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 7PX 0.00780 0.00000 0.00000 0.00000 0.00000
|
|
26 7PY 0.00000 0.00780 0.00000 0.00000 0.00000
|
|
27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 8D+1 0.00217 0.00000 0.00000 0.00000 0.00000
|
|
30 8D-1 0.00000 0.00217 0.00000 0.00000 0.00000
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 2S 2.31454
|
|
17 3S -0.03717 0.49976
|
|
18 4S -0.10083 0.43188 0.65328
|
|
19 5PX 0.00000 0.00000 0.00000 2.07870
|
|
20 5PY 0.00000 0.00000 0.00000 0.00000 2.07870
|
|
21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 6PX 0.00000 0.00000 0.00000 -0.06342 0.00000
|
|
23 6PY 0.00000 0.00000 0.00000 0.00000 -0.06342
|
|
24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 7PX 0.00000 0.00000 0.00000 -0.01579 0.00000
|
|
26 7PY 0.00000 0.00000 0.00000 0.00000 -0.01579
|
|
27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 5PZ 2.08753
|
|
22 6PX 0.00000 0.48744
|
|
23 6PY 0.00000 0.00000 0.48744
|
|
24 6PZ -0.06780 0.00000 0.00000 0.50225
|
|
25 7PX 0.00000 0.25095 0.00000 0.00000 0.33113
|
|
26 7PY 0.00000 0.00000 0.25095 0.00000 0.00000
|
|
27 7PZ -0.01066 0.00000 0.00000 0.16504 0.00000
|
|
28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 7PY 0.33113
|
|
27 7PZ 0.00000 0.14370
|
|
28 8D 0 0.00000 0.00000 0.00940
|
|
29 8D+1 0.00000 0.00000 0.00000 0.00702
|
|
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00702
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32
|
|
31 8D+2 0.00000
|
|
32 8D-2 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.99912 0.99956 0.99956 0.00000
|
|
2 2S 0.86221 0.43111 0.43111 0.00000
|
|
3 3S 0.90427 0.45214 0.45214 0.00000
|
|
4 4PX 0.27752 0.13876 0.13876 0.00000
|
|
5 4PY 0.27752 0.13876 0.13876 0.00000
|
|
6 4PZ 0.87458 0.43729 0.43729 0.00000
|
|
7 5PX 0.23451 0.11726 0.11726 0.00000
|
|
8 5PY 0.23451 0.11726 0.11726 0.00000
|
|
9 5PZ 0.32424 0.16212 0.16212 0.00000
|
|
10 6D 0 0.02081 0.01040 0.01040 0.00000
|
|
11 6D+1 0.02466 0.01233 0.01233 0.00000
|
|
12 6D-1 0.02466 0.01233 0.01233 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 S 1S 2.00009 1.00004 1.00004 0.00000
|
|
16 2S 2.00489 1.00244 1.00244 0.00000
|
|
17 3S 0.93053 0.46527 0.46527 0.00000
|
|
18 4S 0.90542 0.45271 0.45271 0.00000
|
|
19 5PX 1.99607 0.99804 0.99804 0.00000
|
|
20 5PY 1.99607 0.99804 0.99804 0.00000
|
|
21 5PZ 1.99657 0.99829 0.99829 0.00000
|
|
22 6PX 0.75259 0.37629 0.37629 0.00000
|
|
23 6PY 0.75259 0.37629 0.37629 0.00000
|
|
24 6PZ 0.80422 0.40211 0.40211 0.00000
|
|
25 7PX 0.69352 0.34676 0.34676 0.00000
|
|
26 7PY 0.69352 0.34676 0.34676 0.00000
|
|
27 7PZ 0.33492 0.16746 0.16746 0.00000
|
|
28 8D 0 0.03815 0.01907 0.01907 0.00000
|
|
29 8D+1 0.02113 0.01057 0.01057 0.00000
|
|
30 8D-1 0.02113 0.01057 0.01057 0.00000
|
|
31 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
32 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 C 5.415647 0.642959
|
|
2 S 0.642959 15.298435
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 C 0.000000 0.000000
|
|
2 S 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C -0.058606 0.000000
|
|
2 S 0.058606 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 C -0.058606 0.000000
|
|
2 S 0.058606 0.000000
|
|
Electronic spatial extent (au): <R**2>= 79.5858
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 1.4267 Tot= 1.4267
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -18.4180 YY= -18.4180 ZZ= -20.4420
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.6746 YY= 0.6746 ZZ= -1.3493
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 12.2871 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 1.4266 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 1.4266 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -22.3447 YYYY= -22.3447 ZZZZ= -94.8322 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -7.4482 XXZZ= -17.0503 YYZZ= -17.0503
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 3.296771483090D+01 E-N=-1.100698555433D+03 KE= 4.353061060875D+02
|
|
Symmetry A1 KE= 3.589139714175D+02
|
|
Symmetry A2 KE= 6.287652129382D-51
|
|
Symmetry B1 KE= 3.819606733502D+01
|
|
Symmetry B2 KE= 3.819606733502D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -91.998040 121.176798
|
|
2 O -11.359782 16.045808
|
|
3 O -9.006391 18.707245
|
|
4 O -6.687225 17.581915
|
|
5 O -6.684992 17.589032
|
|
6 O -6.684992 17.589032
|
|
7 O -1.101468 2.182543
|
|
8 O -0.690254 2.135839
|
|
9 O -0.467958 1.626837
|
|
10 O -0.459953 1.509002
|
|
11 O -0.459953 1.509002
|
|
12 V 0.069021 1.241045
|
|
13 V 0.069021 1.241045
|
|
14 V 0.273878 1.262506
|
|
15 V 0.543097 1.544479
|
|
16 V 0.626429 2.190744
|
|
17 V 0.626429 2.190744
|
|
18 V 0.659811 2.493194
|
|
19 V 0.736465 2.871034
|
|
20 V 0.754403 2.458650
|
|
21 V 0.754403 2.458650
|
|
22 V 0.775833 1.648664
|
|
23 V 0.775833 1.648664
|
|
24 V 0.856274 2.044360
|
|
25 V 0.856274 2.044360
|
|
26 V 1.069392 2.519548
|
|
27 V 1.403748 3.023976
|
|
28 V 1.414359 1.981877
|
|
29 V 1.414359 1.981877
|
|
30 V 1.730487 2.469990
|
|
31 V 1.730487 2.469990
|
|
32 V 2.120011 3.882253
|
|
Total kinetic energy from orbitals= 4.353061060875D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 C(13) 0.00000 0.00000 0.00000 0.00000
|
|
2 S(33) 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 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
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 S(33) 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 23:53:17 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1S1\LOOS\25-Mar-2019\0\
|
|
\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\S,1,1.54093216\\Vers
|
|
ion=ES64L-G09RevD.01\State=1-SG\HF=-435.3295162\MP2=-435.5732382\MP3=-
|
|
435.5835934\PUHF=-435.3295162\PMP2-0=-435.5732382\MP4SDQ=-435.5919652\
|
|
CCSD=-435.5902928\CCSD(T)=-435.604642\RMSD=2.348e-09\PG=C*V [C*(C1S1)]
|
|
\\@
|
|
|
|
|
|
MICRO CREDO - NEVER TRUST A COMPUTER BIGGER
|
|
BIGGER THAN YOU CAN LIFT.
|
|
Job cpu time: 0 days 0 hours 0 minutes 9.5 seconds.
|
|
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Mon Mar 25 23:53:17 2019.
|