1245 lines
69 KiB
Plaintext
1245 lines
69 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/43348/Gau-34121.inp" -scrdir="/mnt/beegfs/tmpdir/43348/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34122.
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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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5-Apr-2019
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******************************************
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-----------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) aug-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=16,7=10,11=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 Fri Apr 5 14:22:10 2019, MaxMem= 0 cpu: 0.0
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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 Fri Apr 5 14:22:10 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 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 Fri Apr 5 14:22:11 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: Aug-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 53 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 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
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0.5070000000D-01 0.1000000000D+01
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Atom S1 Shell 6 P 6 bf 6 - 8 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 7 P 6 bf 9 - 11 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 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000
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0.1407000000D+00 0.1000000000D+01
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Atom S1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000
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0.3990000000D-01 0.1000000000D+01
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Atom S1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000
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0.4790000000D+00 0.1000000000D+01
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Atom S1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000
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0.1520000000D+00 0.1000000000D+01
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There are 11 symmetry adapted cartesian basis functions of AG symmetry.
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There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 2 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 2 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 4 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 4 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 4 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 9 symmetry adapted basis functions of AG symmetry.
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There are 2 symmetry adapted basis functions of B1G symmetry.
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There are 2 symmetry adapted basis functions of B2G symmetry.
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There are 2 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 4 symmetry adapted basis functions of B1U symmetry.
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There are 4 symmetry adapted basis functions of B2U symmetry.
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There are 4 symmetry adapted basis functions of B3U symmetry.
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27 basis functions, 81 primitive gaussians, 29 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 Fri Apr 5 14:22:11 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= 27 RedAO= T EigKep= 1.49D-01 NBF= 9 2 2 2 0 4 4 4
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NBsUse= 27 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 0 4 4 4
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Leave Link 302 at Fri Apr 5 14:22:11 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 Fri Apr 5 14:22:11 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 3.99D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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= -396.995281971296
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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) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G)
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(EG) (EG)
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Leave Link 401 at Fri Apr 5 14:22:12 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=938796.
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IVT= 22006 IEndB= 22006 NGot= 33554432 MDV= 33508436
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LenX= 33508436 LenY= 33507154
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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= 378 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= -397.485475784544
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DIIS: error= 4.43D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -397.485475784544 IErMin= 1 ErrMin= 4.43D-02
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ErrMax= 4.43D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-02 BMatP= 2.85D-02
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IDIUse=3 WtCom= 5.57D-01 WtEn= 4.43D-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= 0.274 Goal= None Shift= 0.000
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GapD= 0.274 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
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Damping current iteration by 5.00D-01
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RMSDP=4.99D-03 MaxDP=4.95D-02 OVMax= 4.85D-03
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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= -397.489060252980 Delta-E= -0.003584468436 Rises=F Damp=T
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DIIS: error= 2.17D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -397.489060252980 IErMin= 2 ErrMin= 2.17D-02
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ErrMax= 2.17D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-03 BMatP= 2.85D-02
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IDIUse=3 WtCom= 7.83D-01 WtEn= 2.17D-01
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Coeff-Com: -0.708D+00 0.171D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.554D+00 0.155D+01
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Gap= 0.257 Goal= None Shift= 0.000
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RMSDP=4.43D-03 MaxDP=5.17D-02 DE=-3.58D-03 OVMax= 2.25D-03
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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= -397.488923562795 Delta-E= 0.000136690185 Rises=F Damp=F
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DIIS: error= 1.36D-02 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 2 EnMin= -397.489060252980 IErMin= 3 ErrMin= 1.36D-02
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ErrMax= 1.36D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-03 BMatP= 6.71D-03
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IDIUse=3 WtCom= 8.64D-01 WtEn= 1.36D-01
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Coeff-Com: -0.476D+00 0.950D+00 0.525D+00
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Coeff-En: 0.000D+00 0.511D+00 0.489D+00
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Coeff: -0.411D+00 0.890D+00 0.520D+00
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Gap= 0.266 Goal= None Shift= 0.000
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RMSDP=3.28D-03 MaxDP=4.02D-02 DE= 1.37D-04 OVMax= 6.69D-04
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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= -397.493815266506 Delta-E= -0.004891703712 Rises=F Damp=F
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DIIS: error= 4.07D-03 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -397.493815266506 IErMin= 4 ErrMin= 4.07D-03
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ErrMax= 4.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-04 BMatP= 2.42D-03
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IDIUse=3 WtCom= 9.59D-01 WtEn= 4.07D-02
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Coeff-Com: -0.343D+00 0.688D+00 0.275D+00 0.380D+00
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.329D+00 0.660D+00 0.264D+00 0.405D+00
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Gap= 0.266 Goal= None Shift= 0.000
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RMSDP=3.06D-04 MaxDP=3.59D-03 DE=-4.89D-03 OVMax= 2.88D-04
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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= -397.493998764702 Delta-E= -0.000183498195 Rises=F Damp=F
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DIIS: error= 3.25D-03 at cycle 5 NSaved= 5.
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NSaved= 5 IEnMin= 5 EnMin= -397.493998764702 IErMin= 5 ErrMin= 3.25D-03
|
|
ErrMax= 3.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-04 BMatP= 2.00D-04
|
|
IDIUse=3 WtCom= 9.67D-01 WtEn= 3.25D-02
|
|
Coeff-Com: -0.178D+00 0.351D+00 0.165D+00-0.212D+01 0.278D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.173D+00 0.339D+00 0.160D+00-0.205D+01 0.272D+01
|
|
Gap= 0.266 Goal= None Shift= 0.000
|
|
RMSDP=5.20D-04 MaxDP=6.17D-03 DE=-1.83D-04 OVMax= 2.94D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -397.494222084503 Delta-E= -0.000223319801 Rises=F Damp=F
|
|
DIIS: error= 1.66D-03 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -397.494222084503 IErMin= 6 ErrMin= 1.66D-03
|
|
ErrMax= 1.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-05 BMatP= 1.27D-04
|
|
IDIUse=3 WtCom= 9.83D-01 WtEn= 1.66D-02
|
|
Coeff-Com: -0.374D-01 0.755D-01 0.924D-02-0.922D+00 0.681D+00 0.119D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.368D-01 0.742D-01 0.908D-02-0.907D+00 0.670D+00 0.119D+01
|
|
Gap= 0.265 Goal= None Shift= 0.000
|
|
RMSDP=4.57D-04 MaxDP=5.59D-03 DE=-2.23D-04 OVMax= 2.19D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -397.494299660606 Delta-E= -0.000077576103 Rises=F Damp=F
|
|
DIIS: error= 3.44D-04 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -397.494299660606 IErMin= 7 ErrMin= 3.44D-04
|
|
ErrMax= 3.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-06 BMatP= 3.33D-05
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.44D-03
|
|
Coeff-Com: 0.758D-02-0.150D-01-0.135D-02 0.329D+00-0.357D+00-0.479D+00
|
|
Coeff-Com: 0.152D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.755D-02-0.150D-01-0.135D-02 0.327D+00-0.356D+00-0.477D+00
|
|
Coeff: 0.151D+01
|
|
Gap= 0.265 Goal= None Shift= 0.000
|
|
RMSDP=1.41D-04 MaxDP=1.72D-03 DE=-7.76D-05 OVMax= 3.11D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -397.494302920226 Delta-E= -0.000003259620 Rises=F Damp=F
|
|
DIIS: error= 7.24D-05 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -397.494302920226 IErMin= 8 ErrMin= 7.24D-05
|
|
ErrMax= 7.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-08 BMatP= 1.41D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.914D-03-0.188D-02 0.589D-03 0.712D-02 0.629D-02 0.195D-01
|
|
Coeff-Com: -0.812D-01 0.105D+01
|
|
Coeff: 0.914D-03-0.188D-02 0.589D-03 0.712D-02 0.629D-02 0.195D-01
|
|
Coeff: -0.812D-01 0.105D+01
|
|
Gap= 0.265 Goal= None Shift= 0.000
|
|
RMSDP=2.19D-05 MaxDP=2.70D-04 DE=-3.26D-06 OVMax= 1.01D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -397.494303069266 Delta-E= -0.000000149040 Rises=F Damp=F
|
|
DIIS: error= 8.40D-06 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -397.494303069266 IErMin= 9 ErrMin= 8.40D-06
|
|
ErrMax= 8.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-10 BMatP= 6.32D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.136D-03-0.276D-03 0.553D-04 0.634D-02-0.565D-02-0.155D-01
|
|
Coeff-Com: 0.407D-01-0.151D+00 0.113D+01
|
|
Coeff: 0.136D-03-0.276D-03 0.553D-04 0.634D-02-0.565D-02-0.155D-01
|
|
Coeff: 0.407D-01-0.151D+00 0.113D+01
|
|
Gap= 0.265 Goal= None Shift= 0.000
|
|
RMSDP=2.35D-06 MaxDP=2.90D-05 DE=-1.49D-07 OVMax= 3.50D-07
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -397.494303071190 Delta-E= -0.000000001924 Rises=F Damp=F
|
|
DIIS: error= 1.29D-06 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -397.494303071190 IErMin=10 ErrMin= 1.29D-06
|
|
ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-11 BMatP= 8.42D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.244D-06 0.227D-06 0.564D-05-0.583D-03 0.686D-03 0.278D-02
|
|
Coeff-Com: -0.691D-02 0.387D-01-0.265D+00 0.123D+01
|
|
Coeff: -0.244D-06 0.227D-06 0.564D-05-0.583D-03 0.686D-03 0.278D-02
|
|
Coeff: -0.691D-02 0.387D-01-0.265D+00 0.123D+01
|
|
Gap= 0.265 Goal= None Shift= 0.000
|
|
RMSDP=4.46D-07 MaxDP=5.49D-06 DE=-1.92D-09 OVMax= 8.23D-08
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -397.494303071237 Delta-E= -0.000000000047 Rises=F Damp=F
|
|
DIIS: error= 1.28D-08 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -397.494303071237 IErMin=11 ErrMin= 1.28D-08
|
|
ErrMax= 1.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-15 BMatP= 2.01D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.169D-05 0.333D-05 0.852D-06-0.519D-04 0.611D-04 0.275D-04
|
|
Coeff-Com: -0.234D-03 0.156D-02-0.152D-01-0.251D-01 0.104D+01
|
|
Coeff: -0.169D-05 0.333D-05 0.852D-06-0.519D-04 0.611D-04 0.275D-04
|
|
Coeff: -0.234D-03 0.156D-02-0.152D-01-0.251D-01 0.104D+01
|
|
Gap= 0.265 Goal= None Shift= 0.000
|
|
RMSDP=2.17D-09 MaxDP=2.66D-08 DE=-4.71D-11 OVMax= 1.62D-08
|
|
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
SCF Done: E(ROHF) = -397.494303071 A.U. after 11 cycles
|
|
NFock= 11 Conv=0.22D-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= 3.974767845917D+02 PE=-9.468042493748D+02 EE= 1.518331617119D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 2.0000, after 2.0000
|
|
Leave Link 502 at Fri Apr 5 14:22:12 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= 3.99D-02 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 6.88D-06
|
|
Largest core mixing into a valence orbital is 5.42D-06
|
|
Largest valence mixing into a core orbital is 7.50D-06
|
|
Largest core mixing into a valence orbital is 5.92D-06
|
|
Range of M.O.s used for correlation: 2 27
|
|
NBasis= 27 NAE= 9 NBE= 7 NFC= 1 NFV= 0
|
|
NROrb= 26 NOA= 8 NOB= 6 NVA= 18 NVB= 20
|
|
Singles contribution to E2= -0.2964007257D-02
|
|
Leave Link 801 at Fri Apr 5 14:22:13 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= 8 LenV= 33364805
|
|
LASXX= 6850 LTotXX= 6850 LenRXX= 6850
|
|
LTotAB= 8748 MaxLAS= 90480 LenRXY= 90480
|
|
NonZer= 99216 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 818226
|
|
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= 33364805
|
|
LASXX= 5579 LTotXX= 5579 LenRXX= 67860
|
|
LTotAB= 3326 MaxLAS= 67860 LenRXY= 3326
|
|
NonZer= 74412 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 792082
|
|
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 = 0.9306276647D-02 E2= -0.2067808059D-01
|
|
alpha-beta T2 = 0.3262108698D-01 E2= -0.7423491710D-01
|
|
beta-beta T2 = 0.1535703506D-02 E2= -0.4124160319D-02
|
|
ANorm= 0.1022529808D+01
|
|
E2 = -0.1020011653D+00 EUMP2 = -0.39759630423650D+03
|
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
|
E(PUHF)= -0.39749430307D+03 E(PMP2)= -0.39759630424D+03
|
|
Leave Link 804 at Fri Apr 5 14:22:14 2019, MaxMem= 33554432 cpu: 0.2
|
|
(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=896928.
|
|
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= 378 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)= 0.18615899D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.9368695D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0998437079
|
|
E3= -0.16455437D-01 EROMP3= -0.39761275967D+03
|
|
E4(SDQ)= -0.17142258D-02 ROMP4(SDQ)= -0.39761447390D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.99795738E-01 E(Corr)= -397.59409881
|
|
NORM(A)= 0.10214419D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 48 NAA= 28 NBB= 15.
|
|
Norm of the A-vectors is 1.5006415D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1025794198
|
|
DE(Corr)= -0.11592364 E(CORR)= -397.61022671 Delta=-1.61D-02
|
|
NORM(A)= 0.10227212D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 48 NAA= 28 NBB= 15.
|
|
Norm of the A-vectors is 1.3019002D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1321073468
|
|
DE(Corr)= -0.11644554 E(CORR)= -397.61074862 Delta=-5.22D-04
|
|
NORM(A)= 0.10406469D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 48 NAA= 28 NBB= 15.
|
|
Norm of the A-vectors is 8.8142467D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1177102426
|
|
DE(Corr)= -0.12238993 E(CORR)= -397.61669300 Delta=-5.94D-03
|
|
NORM(A)= 0.10311345D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 48 NAA= 28 NBB= 15.
|
|
Norm of the A-vectors is 1.8385130D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1187274445
|
|
DE(Corr)= -0.11964853 E(CORR)= -397.61395160 Delta= 2.74D-03
|
|
NORM(A)= 0.10318195D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 48 NAA= 28 NBB= 15.
|
|
Norm of the A-vectors is 1.0860598D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1201474099
|
|
DE(Corr)= -0.11986855 E(CORR)= -397.61417162 Delta=-2.20D-04
|
|
NORM(A)= 0.10327326D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 48 NAA= 28 NBB= 15.
|
|
Norm of the A-vectors is 3.1527540D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1201575797
|
|
DE(Corr)= -0.12015665 E(CORR)= -397.61445972 Delta=-2.88D-04
|
|
NORM(A)= 0.10327385D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 48 NAA= 28 NBB= 15.
|
|
Norm of the A-vectors is 1.0670156D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1201583758
|
|
DE(Corr)= -0.12015818 E(CORR)= -397.61446125 Delta=-1.53D-06
|
|
NORM(A)= 0.10327391D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 48 NAA= 28 NBB= 15.
|
|
Norm of the A-vectors is 2.6348800D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1201588342
|
|
DE(Corr)= -0.12015868 E(CORR)= -397.61446175 Delta=-4.98D-07
|
|
NORM(A)= 0.10327394D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 48 NAA= 28 NBB= 15.
|
|
Norm of the A-vectors is 6.9545169D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1201587754
|
|
DE(Corr)= -0.12015877 E(CORR)= -397.61446184 Delta=-9.20D-08
|
|
NORM(A)= 0.10327394D+01
|
|
CI/CC converged in 10 iterations to DelEn=-9.20D-08 Conv= 1.00D-07 ErrA1= 6.95D-06 Conv= 1.00D-05
|
|
Largest amplitude= 4.37D-02
|
|
Time for triples= 10.47 seconds.
|
|
T4(CCSD)= -0.22263962D-02
|
|
T5(CCSD)= -0.29316787D-04
|
|
CCSD(T)= -0.39761671755D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 14:24:35 2019, MaxMem= 33554432 cpu: 15.1
|
|
(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 (?B) (?A) (?A) (?A) (T2G) (?B) (T2G) (T2G) (?B)
|
|
(?A) (?A) (?A) (?B) (?B) (T2G) (T2G) (T2G) (?B)
|
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
|
Alpha occ. eigenvalues -- -92.01601 -9.01589 -6.70825 -6.70825 -6.68677
|
|
Alpha occ. eigenvalues -- -0.98703 -0.48149 -0.48149 -0.42309
|
|
Alpha virt. eigenvalues -- 0.10935 0.11136 0.11136 0.12204 0.32635
|
|
Alpha virt. eigenvalues -- 0.32635 0.35137 0.35137 0.35915 0.76135
|
|
Alpha virt. eigenvalues -- 0.76135 0.80129 0.88707 1.05507 1.05507
|
|
Alpha virt. eigenvalues -- 1.09238 1.09238 1.10555
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
|
Eigenvalues -- -92.01601 -9.01589 -6.70825 -6.70825 -6.68677
|
|
1 1 S 1S 1.00127 -0.27504 0.00000 0.00000 0.00000
|
|
2 2S -0.00447 1.03599 0.00000 0.00000 0.00000
|
|
3 3S 0.00082 0.03494 0.00000 0.00000 0.00000
|
|
4 4S -0.00062 -0.01537 0.00000 0.00000 0.00000
|
|
5 5S 0.00019 0.00421 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.99611 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.99611
|
|
8 6PZ 0.00000 0.00000 0.99709 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.01178 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.01178
|
|
11 7PZ 0.00000 0.00000 0.00865 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 -0.00092 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 -0.00092
|
|
14 8PZ 0.00000 0.00000 0.00012 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00034 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00034
|
|
17 9PZ 0.00000 0.00000 -0.00011 0.00000 0.00000
|
|
18 10D 0 -0.00001 -0.00026 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00024 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
(A1G)--O O O O V
|
|
Eigenvalues -- -0.98703 -0.48149 -0.48149 -0.42309 0.10935
|
|
1 1 S 1S 0.08020 0.00000 0.00000 0.00000 -0.01938
|
|
2 2S -0.29505 0.00000 0.00000 0.00000 0.14543
|
|
3 3S 0.52620 0.00000 0.00000 0.00000 -0.01944
|
|
4 4S 0.53999 0.00000 0.00000 0.00000 -1.19372
|
|
5 5S 0.01315 0.00000 0.00000 0.00000 1.65033
|
|
6 6PX 0.00000 0.00000 0.00000 -0.26341 0.00000
|
|
7 6PY 0.00000 0.00000 -0.26341 0.00000 0.00000
|
|
8 6PZ 0.00000 -0.25243 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.62821 0.00000
|
|
10 7PY 0.00000 0.00000 0.62821 0.00000 0.00000
|
|
11 7PZ 0.00000 0.59602 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.50755 0.00000
|
|
13 8PY 0.00000 0.00000 0.50755 0.00000 0.00000
|
|
14 8PZ 0.00000 0.51971 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.01514 0.00000
|
|
16 9PY 0.00000 0.00000 0.01514 0.00000 0.00000
|
|
17 9PZ 0.00000 0.05052 0.00000 0.00000 0.00000
|
|
18 10D 0 -0.00001 0.00000 0.00000 0.00000 0.01094
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00587 0.00000 0.00000 0.00000 -0.02462
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
V V V (T2G)--V V
|
|
Eigenvalues -- 0.11136 0.11136 0.12204 0.32635 0.32635
|
|
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 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.06236 0.00000 0.00000 0.00000
|
|
7 6PY 0.06236 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.07090 0.00000 0.00000
|
|
9 7PX 0.00000 -0.12088 0.00000 0.00000 0.00000
|
|
10 7PY -0.12088 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.13992 0.00000 0.00000
|
|
12 8PX 0.00000 -0.50759 0.00000 0.00000 0.00000
|
|
13 8PY -0.50759 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 -0.53338 0.00000 0.00000
|
|
15 9PX 0.00000 1.22123 0.00000 0.00000 0.00000
|
|
16 9PY 1.22123 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 1.22213 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.11386
|
|
22 10D-2 0.00000 0.00000 0.00000 0.11386 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.92981
|
|
27 11D-2 0.00000 0.00000 0.00000 0.92981 0.00000
|
|
16 17 18 19 20
|
|
(T2G)--V (T2G)--V V V V
|
|
Eigenvalues -- 0.35137 0.35137 0.35915 0.76135 0.76135
|
|
1 1 S 1S 0.00000 0.00000 0.00118 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00986 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.03274 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.07483 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.04753 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.30634
|
|
7 6PY 0.00000 0.00000 0.00000 0.30634 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -1.29626
|
|
10 7PY 0.00000 0.00000 0.00000 -1.29626 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 1.56521
|
|
13 8PY 0.00000 0.00000 0.00000 1.56521 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.58988
|
|
16 9PY 0.00000 0.00000 0.00000 -0.58988 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.11035 0.00000 0.00000
|
|
19 10D+1 0.11107 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.11107 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.93181 0.00000 0.00000
|
|
24 11D+1 0.93163 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.93163 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
V V V (T2G)--V (T2G)--V
|
|
Eigenvalues -- 0.80129 0.88707 1.05507 1.05507 1.09238
|
|
1 1 S 1S 0.00000 -0.12253 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.35350 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -2.25268 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 3.17081 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 -1.17575 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.31052 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ -1.30950 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 1.55259 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ -0.58604 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.04125 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 1.22094
|
|
21 10D+2 0.00000 0.00000 1.22069 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 1.22069 0.00000
|
|
23 11D 0 0.00000 -0.01081 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.79693
|
|
26 11D+2 0.00000 0.00000 -0.79906 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 -0.79906 0.00000
|
|
26 27
|
|
(T2G)--V V
|
|
Eigenvalues -- 1.09238 1.10555
|
|
1 1 S 1S 0.00000 0.00416
|
|
2 2S 0.00000 0.00997
|
|
3 3S 0.00000 0.07338
|
|
4 4S 0.00000 -0.08972
|
|
5 5S 0.00000 0.02066
|
|
6 6PX 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000
|
|
18 10D 0 0.00000 1.22026
|
|
19 10D+1 1.22094 0.00000
|
|
20 10D-1 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.79625
|
|
24 11D+1 -0.79693 0.00000
|
|
25 11D-1 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 S 1S 1.08462
|
|
2 2S -0.31308 1.16034
|
|
3 3S 0.03342 -0.11906 0.27811
|
|
4 4S 0.04692 -0.17525 0.28361 0.29183
|
|
5 5S 0.00009 0.00048 0.00707 0.00704 0.00019
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00006 -0.00026 -0.00001 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00041 -0.00149 0.00310 0.00316 0.00008
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 1.06163
|
|
7 6PY 0.00000 1.06163
|
|
8 6PZ 0.00000 0.00000 1.05791
|
|
9 7PX -0.15374 0.00000 0.00000 0.39479
|
|
10 7PY 0.00000 -0.15374 0.00000 0.00000 0.39479
|
|
11 7PZ 0.00000 0.00000 -0.14183 0.00000 0.00000
|
|
12 8PX -0.13461 0.00000 0.00000 0.31884 0.00000
|
|
13 8PY 0.00000 -0.13461 0.00000 0.00000 0.31884
|
|
14 8PZ 0.00000 0.00000 -0.13107 0.00000 0.00000
|
|
15 9PX -0.00365 0.00000 0.00000 0.00952 0.00000
|
|
16 9PY 0.00000 -0.00365 0.00000 0.00000 0.00952
|
|
17 9PZ 0.00000 0.00000 -0.01287 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.35532
|
|
12 8PX 0.00000 0.25760
|
|
13 8PY 0.00000 0.00000 0.25760
|
|
14 8PZ 0.30976 0.00000 0.00000 0.27010
|
|
15 9PX 0.00000 0.00768 0.00000 0.00000 0.00023
|
|
16 9PY 0.00000 0.00000 0.00768 0.00000 0.00000
|
|
17 9PZ 0.03011 0.00000 0.00000 0.02626 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00023
|
|
17 9PZ 0.00000 0.00255
|
|
18 10D 0 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 10D+2 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00003
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27
|
|
26 11D+2 0.00000
|
|
27 11D-2 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 S 1S 1.08462
|
|
2 2S -0.31308 1.16034
|
|
3 3S 0.03342 -0.11906 0.27811
|
|
4 4S 0.04692 -0.17525 0.28361 0.29183
|
|
5 5S 0.00009 0.00048 0.00707 0.00704 0.00019
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00006 -0.00026 -0.00001 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00041 -0.00149 0.00310 0.00316 0.00008
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.99224
|
|
7 6PY 0.00000 0.99224
|
|
8 6PZ 0.00000 0.00000 1.05791
|
|
9 7PX 0.01174 0.00000 0.00000 0.00014
|
|
10 7PY 0.00000 0.01174 0.00000 0.00000 0.00014
|
|
11 7PZ 0.00000 0.00000 -0.14183 0.00000 0.00000
|
|
12 8PX -0.00092 0.00000 0.00000 -0.00001 0.00000
|
|
13 8PY 0.00000 -0.00092 0.00000 0.00000 -0.00001
|
|
14 8PZ 0.00000 0.00000 -0.13107 0.00000 0.00000
|
|
15 9PX 0.00034 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00034 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.01287 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.35532
|
|
12 8PX 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000
|
|
14 8PZ 0.30976 0.00000 0.00000 0.27010
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.03011 0.00000 0.00000 0.02626 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00000
|
|
17 9PZ 0.00000 0.00255
|
|
18 10D 0 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 10D+2 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00003
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27
|
|
26 11D+2 0.00000
|
|
27 11D-2 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 S 1S 2.16924
|
|
2 2S -0.17016 2.32069
|
|
3 3S -0.00306 -0.04083 0.55622
|
|
4 4S 0.00407 -0.10410 0.48042 0.58366
|
|
5 5S 0.00000 0.00013 0.00719 0.01121 0.00038
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 2.05387
|
|
7 6PY 0.00000 2.05387
|
|
8 6PZ 0.00000 0.00000 2.11583
|
|
9 7PX -0.04708 0.00000 0.00000 0.39493
|
|
10 7PY 0.00000 -0.04708 0.00000 0.00000 0.39493
|
|
11 7PZ 0.00000 0.00000 -0.09404 0.00000 0.00000
|
|
12 8PX -0.01210 0.00000 0.00000 0.19921 0.00000
|
|
13 8PY 0.00000 -0.01210 0.00000 0.00000 0.19921
|
|
14 8PZ 0.00000 0.00000 -0.02340 0.00000 0.00000
|
|
15 9PX -0.00007 0.00000 0.00000 0.00191 0.00000
|
|
16 9PY 0.00000 -0.00007 0.00000 0.00000 0.00191
|
|
17 9PZ 0.00000 0.00000 -0.00053 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.71064
|
|
12 8PX 0.00000 0.25760
|
|
13 8PY 0.00000 0.00000 0.25760
|
|
14 8PZ 0.38708 0.00000 0.00000 0.54020
|
|
15 9PX 0.00000 0.00482 0.00000 0.00000 0.00023
|
|
16 9PY 0.00000 0.00000 0.00482 0.00000 0.00000
|
|
17 9PZ 0.01207 0.00000 0.00000 0.03293 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00023
|
|
17 9PZ 0.00000 0.00511
|
|
18 10D 0 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 10D+2 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00007
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27
|
|
26 11D+2 0.00000
|
|
27 11D-2 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 S 1S 2.00009 1.00004 1.00004 0.00000
|
|
2 2S 2.00573 1.00287 1.00287 0.00000
|
|
3 3S 0.99994 0.49997 0.49997 0.00000
|
|
4 4S 0.97526 0.48763 0.48763 0.00000
|
|
5 5S 0.01891 0.00946 0.00946 0.00000
|
|
6 6PX 1.99462 0.99856 0.99606 0.00251
|
|
7 6PY 1.99462 0.99856 0.99606 0.00251
|
|
8 6PZ 1.99785 0.99893 0.99893 0.00000
|
|
9 7PX 0.54896 0.54494 0.00402 0.54092
|
|
10 7PY 0.54896 0.54494 0.00402 0.54092
|
|
11 7PZ 1.01575 0.50787 0.50787 0.00000
|
|
12 8PX 0.44953 0.44962 -0.00009 0.44970
|
|
13 8PY 0.44953 0.44962 -0.00009 0.44970
|
|
14 8PZ 0.93681 0.46841 0.46841 0.00000
|
|
15 9PX 0.00689 0.00688 0.00001 0.00687
|
|
16 9PY 0.00689 0.00688 0.00001 0.00687
|
|
17 9PZ 0.04958 0.02479 0.02479 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00007 0.00003 0.00003 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-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>= 29.3459
|
|
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= -12.1101 YY= -12.1101 ZZ= -15.2512
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 1.0470 YY= 1.0470 ZZ= -2.0941
|
|
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= -15.0484 YYYY= -15.0484 ZZZZ= -23.5614 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -5.0161 XXZZ= -6.4348 YYZZ= -6.4348
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 0.000000000000D+00 E-N=-9.468042487968D+02 KE= 3.974767845917D+02
|
|
Symmetry AG KE= 2.847366193334D+02
|
|
Symmetry B1G KE= 2.513991024252D-56
|
|
Symmetry B2G KE= 2.062554234311D-37
|
|
Symmetry B3G KE= 2.062554234311D-37
|
|
Symmetry AU KE= 0.000000000000D+00
|
|
Symmetry B1U KE= 3.869008914005D+01
|
|
Symmetry B2U KE= 3.702503805915D+01
|
|
Symmetry B3U KE= 3.702503805915D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1G)--O -92.016008 121.180408
|
|
2 (A1G)--O -9.015894 18.716747
|
|
3 (T1U)--O -6.708253 17.610489
|
|
4 (T1U)--O -6.708253 17.579081
|
|
5 (T1U)--O -6.686771 17.579081
|
|
6 (A1G)--O -0.987025 2.471155
|
|
7 O -0.481486 1.734556
|
|
8 O -0.481486 1.866877
|
|
9 O -0.423092 1.866877
|
|
10 V 0.109349 0.362375
|
|
11 V 0.111357 0.226547
|
|
12 V 0.111357 0.226547
|
|
13 V 0.122042 0.260832
|
|
14 (T2G)--V 0.326353 0.580610
|
|
15 V 0.326353 0.580610
|
|
16 (T2G)--V 0.351371 0.579125
|
|
17 (T2G)--V 0.351371 0.579125
|
|
18 V 0.359149 0.578762
|
|
19 V 0.761349 2.878244
|
|
20 V 0.761349 2.878244
|
|
21 V 0.801287 2.944872
|
|
22 V 0.887073 3.123028
|
|
23 V 1.055066 1.926247
|
|
24 (T2G)--V 1.055066 1.926247
|
|
25 (T2G)--V 1.092381 1.927732
|
|
26 (T2G)--V 1.092381 1.927732
|
|
27 V 1.105546 1.929444
|
|
Total kinetic energy from orbitals= 4.012105383202D+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 1.996858 1.996858 -3.993715
|
|
--------------------------------------------------------
|
|
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 -3.9937 -163.739 -58.426 -54.617 0.0000 0.0000 1.0000
|
|
1 S(33) Bbb 1.9969 81.869 29.213 27.309 1.0000 0.0000 0.0000
|
|
Bcc 1.9969 81.869 29.213 27.309 0.0000 1.0000 0.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Apr 5 14:24:36 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\S1(3)\LOOS\05-Apr-2
|
|
019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpri
|
|
nt\\G2\\0,3\S\\Version=ES64L-G09RevD.01\HF=-397.4943031\MP2=-397.59630
|
|
42\MP3=-397.6127597\PUHF=-397.4943031\PMP2-0=-397.5963042\MP4SDQ=-397.
|
|
6144739\CCSD=-397.6144618\CCSD(T)=-397.6167176\RMSD=2.170e-09\PG=OH [O
|
|
(S1)]\\@
|
|
|
|
|
|
LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST
|
|
BE LIVED FORWARD. -- KIRKEGAARD
|
|
Job cpu time: 0 days 0 hours 0 minutes 16.8 seconds.
|
|
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 14:24:36 2019.
|