924 lines
49 KiB
Plaintext
924 lines
49 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=S.inp
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Output=S.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41745/Gau-2343.inp" -scrdir="/mnt/beegfs/tmpdir/41745/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2344.
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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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27-Mar-2019
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******************************************
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-------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) 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=3/1,4;
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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 Wed Mar 27 12:45:11 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 = 3
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S
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NAtoms= 1 NQM= 1 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
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IAtWgt= 32
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AtmWgt= 31.9720718
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NucSpn= 0
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AtZEff= 0.0000000
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NQMom= 0.0000000
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NMagM= 0.0000000
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AtZNuc= 16.0000000
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Leave Link 101 at Wed Mar 27 12:45:11 2019, MaxMem= 33554432 cpu: 0.2
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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 16 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry S(3)
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Framework group OH[O(S)]
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Deg. of freedom 0
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Full point group OH NOp 48
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Largest Abelian subgroup D2H NOp 8
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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 16 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Wed Mar 27 12:45:11 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: 10 primitive shells out of 50 were deleted.
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AO basis set (Overlap normalization):
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Atom S1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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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 S1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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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 S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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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 S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.1570000000D+00 0.1000000000D+01
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Atom S1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
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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 S1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
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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 S1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
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0.1407000000D+00 0.1000000000D+01
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Atom S1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
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0.4790000000D+00 0.1000000000D+01
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There are 7 symmetry adapted cartesian basis functions of AG symmetry.
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There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 0 symmetry adapted cartesian basis functions of AU symmetry.
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There are 3 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 3 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 3 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 6 symmetry adapted basis functions of AG symmetry.
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There are 1 symmetry adapted basis functions of B1G symmetry.
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There are 1 symmetry adapted basis functions of B2G symmetry.
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There are 1 symmetry adapted basis functions of B3G symmetry.
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There are 0 symmetry adapted basis functions of AU symmetry.
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There are 3 symmetry adapted basis functions of B1U symmetry.
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There are 3 symmetry adapted basis functions of B2U symmetry.
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There are 3 symmetry adapted basis functions of B3U symmetry.
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18 basis functions, 71 primitive gaussians, 19 cartesian basis functions
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9 alpha electrons 7 beta electrons
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nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 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 Wed Mar 27 12:45:11 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= 18 RedAO= T EigKep= 4.01D-01 NBF= 6 1 1 1 0 3 3 3
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NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 6 1 1 1 0 3 3 3
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Leave Link 302 at Wed Mar 27 12:45:11 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Wed Mar 27 12:45:12 2019, MaxMem= 33554432 cpu: 0.1
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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= -396.991489102588
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
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(T1U)
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Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG)
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(EG)
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Leave Link 401 at Wed Mar 27 12:45:12 2019, MaxMem= 33554432 cpu: 0.2
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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=876837.
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IVT= 20557 IEndB= 20557 NGot= 33554432 MDV= 33527168
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LenX= 33527168 LenY= 33526286
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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= 171 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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Density matrix breaks symmetry, PCut= 1.00D-04
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Density has only Abelian symmetry.
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E= -397.486200998649
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DIIS: error= 5.48D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -397.486200998649 IErMin= 1 ErrMin= 5.48D-02
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ErrMax= 5.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-02 BMatP= 2.55D-02
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IDIUse=3 WtCom= 4.52D-01 WtEn= 5.48D-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= 0.787 Goal= None Shift= 0.000
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GapD= 0.787 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=4.24D-03 MaxDP=3.24D-02 OVMax= 0.00D+00
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Cycle 2 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -397.492726442815 Delta-E= -0.006525444166 Rises=F Damp=F
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DIIS: error= 2.61D-03 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -397.492726442815 IErMin= 2 ErrMin= 2.61D-03
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ErrMax= 2.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-05 BMatP= 2.55D-02
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IDIUse=3 WtCom= 9.74D-01 WtEn= 2.61D-02
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Coeff-Com: 0.987D-02 0.990D+00
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: 0.961D-02 0.990D+00
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Gap= 0.789 Goal= None Shift= 0.000
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RMSDP=9.58D-04 MaxDP=8.24D-03 DE=-6.53D-03 OVMax= 0.00D+00
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Cycle 3 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -397.492832514198 Delta-E= -0.000106071383 Rises=F Damp=F
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DIIS: error= 6.68D-04 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -397.492832514198 IErMin= 3 ErrMin= 6.68D-04
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ErrMax= 6.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-06 BMatP= 8.51D-05
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IDIUse=3 WtCom= 9.93D-01 WtEn= 6.68D-03
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Coeff-Com: -0.603D-02 0.156D+00 0.850D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.599D-02 0.155D+00 0.851D+00
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Gap= 0.789 Goal= None Shift= 0.000
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RMSDP=2.13D-04 MaxDP=2.62D-03 DE=-1.06D-04 OVMax= 0.00D+00
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Cycle 4 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -397.492839299305 Delta-E= -0.000006785107 Rises=F Damp=F
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DIIS: error= 1.21D-04 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -397.492839299305 IErMin= 4 ErrMin= 1.21D-04
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ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-07 BMatP= 7.05D-06
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IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03
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Coeff-Com: 0.111D-02-0.502D-01-0.186D+00 0.123D+01
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: 0.111D-02-0.501D-01-0.186D+00 0.123D+01
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Gap= 0.789 Goal= None Shift= 0.000
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RMSDP=5.02D-05 MaxDP=5.23D-04 DE=-6.79D-06 OVMax= 0.00D+00
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Cycle 5 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -397.492839607204 Delta-E= -0.000000307899 Rises=F Damp=F
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DIIS: error= 9.38D-06 at cycle 5 NSaved= 5.
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NSaved= 5 IEnMin= 5 EnMin= -397.492839607204 IErMin= 5 ErrMin= 9.38D-06
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ErrMax= 9.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-09 BMatP= 1.36D-07
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Coeff-Com: -0.775D-04 0.526D-02 0.114D-01-0.164D+00 0.115D+01
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Coeff: -0.775D-04 0.526D-02 0.114D-01-0.164D+00 0.115D+01
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Gap= 0.789 Goal= None Shift= 0.000
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RMSDP=4.90D-06 MaxDP=4.50D-05 DE=-3.08D-07 OVMax= 0.00D+00
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Cycle 6 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -397.492839610018 Delta-E= -0.000000002813 Rises=F Damp=F
|
|
DIIS: error= 1.25D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -397.492839610018 IErMin= 6 ErrMin= 1.25D-06
|
|
ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-11 BMatP= 1.38D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.454D-05-0.497D-03-0.479D-03 0.200D-01-0.235D+00 0.122D+01
|
|
Coeff: 0.454D-05-0.497D-03-0.479D-03 0.200D-01-0.235D+00 0.122D+01
|
|
Gap= 0.789 Goal= None Shift= 0.000
|
|
RMSDP=5.69D-07 MaxDP=5.83D-06 DE=-2.81D-09 OVMax= 0.00D+00
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -397.492839610047 Delta-E= -0.000000000029 Rises=F Damp=F
|
|
DIIS: error= 1.46D-08 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -397.492839610047 IErMin= 7 ErrMin= 1.46D-08
|
|
ErrMax= 1.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-15 BMatP= 1.55D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.151D-06 0.179D-04 0.146D-04-0.855D-03 0.110D-01-0.630D-01
|
|
Coeff-Com: 0.105D+01
|
|
Coeff: -0.151D-06 0.179D-04 0.146D-04-0.855D-03 0.110D-01-0.630D-01
|
|
Coeff: 0.105D+01
|
|
Gap= 0.789 Goal= None Shift= 0.000
|
|
RMSDP=4.90D-09 MaxDP=3.81D-08 DE=-2.92D-11 OVMax= 0.00D+00
|
|
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
SCF Done: E(ROHF) = -397.492839610 A.U. after 7 cycles
|
|
NFock= 7 Conv=0.49D-08 -V/T= 2.0000
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 3.974955882044D+02 PE=-9.469200303969D+02 EE= 1.519316025824D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 2.0000, after 2.0000
|
|
Leave Link 502 at Wed Mar 27 12:45:12 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 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>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
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 6.82D-06
|
|
Largest core mixing into a valence orbital is 5.42D-06
|
|
Largest valence mixing into a core orbital is 7.44D-06
|
|
Largest core mixing into a valence orbital is 5.92D-06
|
|
Range of M.O.s used for correlation: 2 18
|
|
NBasis= 18 NAE= 9 NBE= 7 NFC= 1 NFV= 0
|
|
NROrb= 17 NOA= 8 NOB= 6 NVA= 9 NVB= 11
|
|
Singles contribution to E2= -0.2704115865D-02
|
|
Leave Link 801 at Wed Mar 27 12:45:13 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 8 LenV= 33373813
|
|
LASXX= 1510 LTotXX= 1510 LenRXX= 1510
|
|
LTotAB= 2376 MaxLAS= 25840 LenRXY= 25840
|
|
NonZer= 29104 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 748246
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 8.
|
|
(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= 6 LenV= 33373813
|
|
LASXX= 1326 LTotXX= 1326 LenRXX= 19380
|
|
LTotAB= 567 MaxLAS= 19380 LenRXY= 567
|
|
NonZer= 21828 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 740843
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 6.
|
|
(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 = 0.7515241990D-02 E2= -0.1893479506D-01
|
|
alpha-beta T2 = 0.2799239960D-01 E2= -0.6911113019D-01
|
|
beta-beta T2 = 0.1303212441D-02 E2= -0.3807461653D-02
|
|
ANorm= 0.1019034453D+01
|
|
E2 = -0.9455750277D-01 EUMP2 = -0.39758739711282D+03
|
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
|
E(PUHF)= -0.39749283961D+03 E(PMP2)= -0.39758739711D+03
|
|
Leave Link 804 at Wed Mar 27 12:45:13 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 1 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=838500.
|
|
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= 171 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= 140
|
|
NAB= 48 NAA= 28 NBB= 15.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 48 NAA= 28 NBB= 15.
|
|
MP4(R+Q)= 0.17064179D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.3834265D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0928796699
|
|
E3= -0.15377336D-01 EROMP3= -0.39760277445D+03
|
|
E4(SDQ)= -0.18215519D-02 ROMP4(SDQ)= -0.39760459600D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.92848202E-01 E(Corr)= -397.58568781
|
|
NORM(A)= 0.10183065D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 48 NAA= 28 NBB= 15.
|
|
Norm of the A-vectors is 1.3429386D-01 conv= 1.00D-05.
|
|
RLE energy= -0.0944570322
|
|
DE(Corr)= -0.10794983 E(CORR)= -397.60078944 Delta=-1.51D-02
|
|
NORM(A)= 0.10189712D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 48 NAA= 28 NBB= 15.
|
|
Norm of the A-vectors is 1.2315185D-01 conv= 1.00D-05.
|
|
RLE energy= -0.0510455800
|
|
DE(Corr)= -0.10824977 E(CORR)= -397.60108938 Delta=-3.00D-04
|
|
NORM(A)= 0.10075967D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 48 NAA= 28 NBB= 15.
|
|
Norm of the A-vectors is 4.2380193D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1070348620
|
|
DE(Corr)= -0.98889111E-01 E(CORR)= -397.59172872 Delta= 9.36D-03
|
|
NORM(A)= 0.10249912D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 48 NAA= 28 NBB= 15.
|
|
Norm of the A-vectors is 3.4146274D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1142749306
|
|
DE(Corr)= -0.11086721 E(CORR)= -397.60370682 Delta=-1.20D-02
|
|
NORM(A)= 0.10289961D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 48 NAA= 28 NBB= 15.
|
|
Norm of the A-vectors is 1.7460632D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1117891046
|
|
DE(Corr)= -0.11231252 E(CORR)= -397.60515213 Delta=-1.45D-03
|
|
NORM(A)= 0.10275721D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 48 NAA= 28 NBB= 15.
|
|
Norm of the A-vectors is 2.8371640D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1118288409
|
|
DE(Corr)= -0.11181601 E(CORR)= -397.60465562 Delta= 4.97D-04
|
|
NORM(A)= 0.10275963D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 48 NAA= 28 NBB= 15.
|
|
Norm of the A-vectors is 4.9058480D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1118284800
|
|
DE(Corr)= -0.11182534 E(CORR)= -397.60466495 Delta=-9.33D-06
|
|
NORM(A)= 0.10275962D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 48 NAA= 28 NBB= 15.
|
|
Norm of the A-vectors is 3.3873679D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1118242231
|
|
DE(Corr)= -0.11182525 E(CORR)= -397.60466486 Delta= 9.00D-08
|
|
NORM(A)= 0.10275936D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 48 NAA= 28 NBB= 15.
|
|
Norm of the A-vectors is 1.6408299D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1118242276
|
|
DE(Corr)= -0.11182423 E(CORR)= -397.60466384 Delta= 1.03D-06
|
|
NORM(A)= 0.10275936D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 48 NAA= 28 NBB= 15.
|
|
Norm of the A-vectors is 2.6415406D-07 conv= 1.00D-05.
|
|
RLE energy= -0.1118242321
|
|
DE(Corr)= -0.11182423 E(CORR)= -397.60466384 Delta=-5.20D-09
|
|
NORM(A)= 0.10275936D+01
|
|
CI/CC converged in 11 iterations to DelEn=-5.20D-09 Conv= 1.00D-07 ErrA1= 2.64D-07 Conv= 1.00D-05
|
|
Largest amplitude= 5.30D-02
|
|
Time for triples= 4.15 seconds.
|
|
T4(CCSD)= -0.13148974D-02
|
|
T5(CCSD)= -0.22821262D-04
|
|
CCSD(T)= -0.39760600156D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Wed Mar 27 12:45:35 2019, MaxMem= 33554432 cpu: 11.6
|
|
(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 (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A)
|
|
(?A)
|
|
Virtual (T2G) (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G)
|
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
|
Alpha occ. eigenvalues -- -92.00878 -9.00883 -6.70116 -6.70116 -6.67959
|
|
Alpha occ. eigenvalues -- -0.98191 -0.47653 -0.47653 -0.41922
|
|
Alpha virt. eigenvalues -- 0.62433 0.63629 0.63629 0.67721 0.72823
|
|
Alpha virt. eigenvalues -- 0.72823 0.77194 0.77194 0.78637
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
|
Eigenvalues -- -92.00878 -9.00883 -6.70116 -6.70116 -6.67959
|
|
1 1 S 1S 1.00126 -0.27515 0.00000 0.00000 0.00000
|
|
2 2S -0.00450 1.03533 0.00000 0.00000 0.00000
|
|
3 3S 0.00070 0.03237 0.00000 0.00000 0.00000
|
|
4 4S -0.00036 -0.00966 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.99613 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.99613
|
|
7 5PZ 0.00000 0.00000 0.99709 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.01168 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.01168
|
|
10 6PZ 0.00000 0.00000 0.00865 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 -0.00065 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 -0.00065
|
|
13 7PZ 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
14 8D 0 -0.00001 -0.00013 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
(A1G)--O O O O (T2G)--V
|
|
Eigenvalues -- -0.98191 -0.47653 -0.47653 -0.41922 0.62433
|
|
1 1 S 1S 0.07992 0.00000 0.00000 0.00000 -0.11104
|
|
2 2S -0.29701 0.00000 0.00000 0.00000 -0.20373
|
|
3 3S 0.51904 0.00000 0.00000 0.00000 -1.84636
|
|
4 4S 0.55699 0.00000 0.00000 0.00000 1.89090
|
|
5 5PX 0.00000 0.00000 0.00000 -0.26291 0.00000
|
|
6 5PY 0.00000 0.00000 -0.26291 0.00000 0.00000
|
|
7 5PZ 0.00000 -0.25282 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.62459 0.00000
|
|
9 6PY 0.00000 0.00000 0.62459 0.00000 0.00000
|
|
10 6PZ 0.00000 0.59201 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.51875 0.00000
|
|
12 7PY 0.00000 0.00000 0.51875 0.00000 0.00000
|
|
13 7PZ 0.00000 0.55016 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00226 0.00000 0.00000 0.00000 0.01680
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
V V V (T2G)--V (T2G)--V
|
|
Eigenvalues -- 0.63629 0.63629 0.67721 0.72823 0.72823
|
|
1 1 S 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 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX -0.30266 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 -0.30266 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 -0.30804 0.00000 0.00000
|
|
8 6PX 1.21903 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 1.21903 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 1.23521 0.00000 0.00000
|
|
11 7PX -1.18928 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 -1.18928 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 -1.17508 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 1.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 1.00000
|
|
16 17 18
|
|
(T2G)--V (T2G)--V (T2G)--V
|
|
Eigenvalues -- 0.77194 0.77194 0.78637
|
|
1 1 S 1S 0.00000 0.00000 0.00166
|
|
2 2S 0.00000 0.00000 0.00423
|
|
3 3S 0.00000 0.00000 0.02985
|
|
4 4S 0.00000 0.00000 -0.03303
|
|
5 5PX 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.99986
|
|
15 8D+1 0.00000 1.00000 0.00000
|
|
16 8D-1 1.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 S 1S 1.08462
|
|
2 2S -0.31312 1.16015
|
|
3 3S 0.03328 -0.12065 0.27045
|
|
4 4S 0.04681 -0.17544 0.28879 0.31034
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 1.06140
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.15258
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13703
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00021 -0.00080 0.00117 0.00126 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 1.06140
|
|
7 5PZ 0.00000 1.05811
|
|
8 6PX 0.00000 0.00000 0.39025
|
|
9 6PY -0.15258 0.00000 0.00000 0.39025
|
|
10 6PZ 0.00000 -0.14104 0.00000 0.00000 0.35055
|
|
11 7PX 0.00000 0.00000 0.32400 0.00000 0.00000
|
|
12 7PY -0.13703 0.00000 0.00000 0.32400 0.00000
|
|
13 7PZ 0.00000 -0.13905 0.00000 0.00000 0.32570
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.26911
|
|
12 7PY 0.00000 0.26911
|
|
13 7PZ 0.00000 0.00000 0.30268
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00001
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 S 1S 1.08462
|
|
2 2S -0.31312 1.16015
|
|
3 3S 0.03328 -0.12065 0.27045
|
|
4 4S 0.04681 -0.17544 0.28879 0.31034
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.99227
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.01163
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00065
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00021 -0.00080 0.00117 0.00126 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.99227
|
|
7 5PZ 0.00000 1.05811
|
|
8 6PX 0.00000 0.00000 0.00014
|
|
9 6PY 0.01163 0.00000 0.00000 0.00014
|
|
10 6PZ 0.00000 -0.14104 0.00000 0.00000 0.35055
|
|
11 7PX 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
12 7PY -0.00065 0.00000 0.00000 -0.00001 0.00000
|
|
13 7PZ 0.00000 -0.13905 0.00000 0.00000 0.32570
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.00000
|
|
12 7PY 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.30268
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00001
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 S 1S 2.16924
|
|
2 2S -0.17018 2.32029
|
|
3 3S -0.00305 -0.04137 0.54089
|
|
4 4S 0.00406 -0.10421 0.48919 0.62067
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 2.05367
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.04673
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.01229
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 2.05367
|
|
7 5PZ 0.00000 2.11623
|
|
8 6PX 0.00000 0.00000 0.39039
|
|
9 6PY -0.04673 0.00000 0.00000 0.39039
|
|
10 6PZ 0.00000 -0.09352 0.00000 0.00000 0.70110
|
|
11 7PX 0.00000 0.00000 0.20244 0.00000 0.00000
|
|
12 7PY -0.01229 0.00000 0.00000 0.20244 0.00000
|
|
13 7PZ 0.00000 -0.02483 0.00000 0.00000 0.40701
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.26911
|
|
12 7PY 0.00000 0.26911
|
|
13 7PZ 0.00000 0.00000 0.60536
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00001
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 S 1S 2.00007 1.00004 1.00004 0.00000
|
|
2 2S 2.00453 1.00227 1.00227 0.00000
|
|
3 3S 0.98566 0.49283 0.49283 0.00000
|
|
4 4S 1.00972 0.50486 0.50486 0.00000
|
|
5 5PX 1.99465 0.99858 0.99607 0.00250
|
|
6 5PY 1.99465 0.99858 0.99607 0.00250
|
|
7 5PZ 1.99788 0.99894 0.99894 0.00000
|
|
8 6PX 0.54610 0.54211 0.00399 0.53812
|
|
9 6PY 0.54610 0.54211 0.00399 0.53812
|
|
10 6PZ 1.01459 0.50729 0.50729 0.00000
|
|
11 7PX 0.45925 0.45931 -0.00006 0.45937
|
|
12 7PY 0.45925 0.45931 -0.00006 0.45937
|
|
13 7PZ 0.98753 0.49377 0.49377 0.00000
|
|
14 8D 0 0.00001 0.00001 0.00001 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1
|
|
1 S 16.000000
|
|
Atomic-Atomic Spin Densities.
|
|
1
|
|
1 S 2.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 S 0.000000 2.000000
|
|
Sum of Mulliken charges = 0.00000 2.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 S 0.000000 2.000000
|
|
Electronic spatial extent (au): <R**2>= 28.7621
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -11.9403 YY= -11.9403 ZZ= -14.8054
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.9550 YY= 0.9550 ZZ= -1.9100
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -14.1470 YYYY= -14.1470 ZZZZ= -20.4837 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -4.7157 XXZZ= -5.7718 YYZZ= -5.7718
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 0.000000000000D+00 E-N=-9.469200301090D+02 KE= 3.974955882044D+02
|
|
Symmetry AG KE= 2.847376377888D+02
|
|
Symmetry B1G KE= 1.608954255529D-54
|
|
Symmetry B2G KE= 9.622882001129D-38
|
|
Symmetry B3G KE= 9.622882001128D-38
|
|
Symmetry AU KE= 0.000000000000D+00
|
|
Symmetry B1U KE= 3.871427061647D+01
|
|
Symmetry B2U KE= 3.702183989956D+01
|
|
Symmetry B3U KE= 3.702183989956D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1G)--O -92.008779 121.179673
|
|
2 (A1G)--O -9.008833 18.723722
|
|
3 (T1U)--O -6.701161 17.610602
|
|
4 (T1U)--O -6.701161 17.579588
|
|
5 (T1U)--O -6.679589 17.579588
|
|
6 (A1G)--O -0.981910 2.465424
|
|
7 O -0.476533 1.746533
|
|
8 O -0.476533 1.862664
|
|
9 O -0.419216 1.862664
|
|
10 (T2G)--V 0.624327 2.856821
|
|
11 V 0.636294 2.722838
|
|
12 V 0.636294 2.722838
|
|
13 V 0.677209 2.807954
|
|
14 (T2G)--V 0.728229 1.676500
|
|
15 (T2G)--V 0.728229 1.676500
|
|
16 (T2G)--V 0.771941 1.676500
|
|
17 (T2G)--V 0.771941 1.676500
|
|
18 (T2G)--V 0.786368 1.676643
|
|
Total kinetic energy from orbitals= 4.012209157553D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 S(33) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 1.989381 1.989381 -3.978762
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 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 -3.9788 -163.126 -58.207 -54.413 0.0000 0.0000 1.0000
|
|
1 S(33) Bbb 1.9894 81.563 29.104 27.206 1.0000 0.0000 0.0000
|
|
Bcc 1.9894 81.563 29.104 27.206 0.0000 1.0000 0.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Wed Mar 27 12:45:35 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\S1(3)\LOOS\27-Mar-2019\
|
|
0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\
|
|
0,3\S\\Version=ES64L-G09RevD.01\HF=-397.4928396\MP2=-397.5873971\MP3=-
|
|
397.6027744\PUHF=-397.4928396\PMP2-0=-397.5873971\MP4SDQ=-397.604596\C
|
|
CSD=-397.6046638\CCSD(T)=-397.6060016\RMSD=4.900e-09\PG=OH [O(S1)]\\@
|
|
|
|
|
|
IF IT HAPPENS, IT MUST BE POSSIBLE.
|
|
|
|
-- THE UNNAMED LAW FROM PAUL DICKSON'S
|
|
"THE OFFICIAL RULES"
|
|
Job cpu time: 0 days 0 hours 0 minutes 13.9 seconds.
|
|
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Wed Mar 27 12:45:35 2019.
|