1409 lines
80 KiB
Plaintext
1409 lines
80 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=OH.inp
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Output=OH.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-111379.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 111380.
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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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4-Apr-2019
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******************************************
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%nproc=24
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Will use up to 24 processors via shared memory.
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%mem=100GB
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-----------------------------------------
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#p ROCCSD(T) 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=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Thu Apr 4 19:21:12 2019, MaxMem= 13421772800 cpu: 1.9
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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 = 2
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O
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H 1 ROH
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Variables:
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ROH 0.97613
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NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2
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IAtWgt= 16 1
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AtmWgt= 15.9949146 1.0078250
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NucSpn= 0 1
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AtZEff= 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000
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NMagM= 0.0000000 2.7928460
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AtZNuc= 8.0000000 1.0000000
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Leave Link 101 at Thu Apr 4 19:21:12 2019, MaxMem= 13421772800 cpu: 1.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 8 0 0.000000 0.000000 0.000000
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2 1 0 0.000000 0.000000 0.976133
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---------------------------------------------------------------------
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Stoichiometry HO(2)
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Framework group C*V[C*(HO)]
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Deg. of freedom 1
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Full point group C*V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 8 0 0.000000 0.000000 0.108459
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2 1 0 0.000000 0.000000 -0.867674
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 559.4364579 559.4364579
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Leave Link 202 at Thu Apr 4 19:21:12 2019, MaxMem= 13421772800 cpu: 0.3
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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: 2 primitive shells out of 32 were deleted.
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AO basis set (Overlap normalization):
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Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.204958291676
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0.1172000000D+05 0.7118644339D-03
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0.1759000000D+04 0.5485201992D-02
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0.4008000000D+03 0.2790992963D-01
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0.1137000000D+03 0.1051332075D+00
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0.3703000000D+02 0.2840024898D+00
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0.1327000000D+02 0.4516739459D+00
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0.5025000000D+01 0.2732081255D+00
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Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.204958291676
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0.1172000000D+05 0.7690300460D-05
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0.4008000000D+03 0.3134845790D-03
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0.1137000000D+03 -0.2966148530D-02
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0.3703000000D+02 -0.1087535430D-01
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0.1327000000D+02 -0.1207538168D+00
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0.5025000000D+01 -0.1062752639D+00
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0.1013000000D+01 0.1095975478D+01
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Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.204958291676
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0.3023000000D+00 0.1000000000D+01
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Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.204958291676
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0.7896000000D-01 0.1000000000D+01
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Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.204958291676
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0.1770000000D+02 0.6267916628D-01
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0.3854000000D+01 0.3335365659D+00
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0.1046000000D+01 0.7412396416D+00
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Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.204958291676
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0.2753000000D+00 0.1000000000D+01
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Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.204958291676
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0.6856000000D-01 0.1000000000D+01
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Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.204958291676
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0.1185000000D+01 0.1000000000D+01
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Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.204958291676
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0.3320000000D+00 0.1000000000D+01
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Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 0.000000000000 -1.639666333411
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 0.000000000000 -1.639666333411
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0.1220000000D+00 0.1000000000D+01
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Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.639666333411
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0.2974000000D-01 0.1000000000D+01
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Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 0.000000000000 -1.639666333411
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0.7270000000D+00 0.1000000000D+01
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Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 0.000000000000 -1.639666333411
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0.1410000000D+00 0.1000000000D+01
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There are 18 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 7 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 7 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 16 symmetry adapted basis functions of A1 symmetry.
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There are 2 symmetry adapted basis functions of A2 symmetry.
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There are 7 symmetry adapted basis functions of B1 symmetry.
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There are 7 symmetry adapted basis functions of B2 symmetry.
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32 basis functions, 54 primitive gaussians, 34 cartesian basis functions
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5 alpha electrons 4 beta electrons
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nuclear repulsion energy 4.3369257307 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Thu Apr 4 19:21:12 2019, MaxMem= 13421772800 cpu: 1.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 32 RedAO= T EigKep= 6.92D-03 NBF= 16 2 7 7
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NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7
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Leave Link 302 at Thu Apr 4 19:21:12 2019, MaxMem= 13421772800 cpu: 3.4
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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 Thu Apr 4 19:21:12 2019, MaxMem= 13421772800 cpu: 0.6
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= -75.3456470087154
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SG) (SG) (SG) (PI) (PI)
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Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG)
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(DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI)
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(PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG)
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Leave Link 401 at Thu Apr 4 19:21:12 2019, MaxMem= 13421772800 cpu: 3.4
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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=997226.
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IVT= 23142 IEndB= 23142 NGot= 13421772800 MDV= 13421670617
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LenX= 13421670617 LenY= 13421669020
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -75.3853490188825
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DIIS: error= 3.09D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -75.3853490188825 IErMin= 1 ErrMin= 3.09D-02
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ErrMax= 3.09D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-02 BMatP= 3.06D-02
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IDIUse=3 WtCom= 6.91D-01 WtEn= 3.09D-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= 0.210 Goal= None Shift= 0.000
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GapD= 0.210 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=3.27D-03 MaxDP=5.37D-02 OVMax= 4.95D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -75.3920685067074 Delta-E= -0.006719487825 Rises=F Damp=T
|
||
|
|
DIIS: error= 1.72D-02 at cycle 2 NSaved= 2.
|
||
|
|
NSaved= 2 IEnMin= 2 EnMin= -75.3920685067074 IErMin= 2 ErrMin= 1.72D-02
|
||
|
|
ErrMax= 1.72D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-03 BMatP= 3.06D-02
|
||
|
|
IDIUse=3 WtCom= 8.28D-01 WtEn= 1.72D-01
|
||
|
|
Coeff-Com: -0.624D+00 0.162D+01
|
||
|
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
|
Coeff: -0.517D+00 0.152D+01
|
||
|
|
Gap= 0.207 Goal= None Shift= 0.000
|
||
|
|
RMSDP=1.43D-03 MaxDP=1.86D-02 DE=-6.72D-03 OVMax= 2.92D-02
|
||
|
|
|
||
|
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
|
E= -75.3987576724712 Delta-E= -0.006689165764 Rises=F Damp=F
|
||
|
|
DIIS: error= 3.55D-03 at cycle 3 NSaved= 3.
|
||
|
|
NSaved= 3 IEnMin= 3 EnMin= -75.3987576724712 IErMin= 3 ErrMin= 3.55D-03
|
||
|
|
ErrMax= 3.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-04 BMatP= 7.01D-03
|
||
|
|
IDIUse=3 WtCom= 9.64D-01 WtEn= 3.55D-02
|
||
|
|
Coeff-Com: -0.184D+00 0.310D+00 0.874D+00
|
||
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
|
Coeff: -0.177D+00 0.299D+00 0.879D+00
|
||
|
|
Gap= 0.202 Goal= None Shift= 0.000
|
||
|
|
RMSDP=8.71D-04 MaxDP=2.03D-02 DE=-6.69D-03 OVMax= 2.13D-02
|
||
|
|
|
||
|
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
|
E= -75.3990729807376 Delta-E= -0.000315308266 Rises=F Damp=F
|
||
|
|
DIIS: error= 7.44D-04 at cycle 4 NSaved= 4.
|
||
|
|
NSaved= 4 IEnMin= 4 EnMin= -75.3990729807376 IErMin= 4 ErrMin= 7.44D-04
|
||
|
|
ErrMax= 7.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-05 BMatP= 2.96D-04
|
||
|
|
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.44D-03
|
||
|
|
Coeff-Com: -0.474D-01 0.699D-01 0.186D+00 0.792D+00
|
||
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
|
Coeff: -0.470D-01 0.694D-01 0.184D+00 0.793D+00
|
||
|
|
Gap= 0.201 Goal= None Shift= 0.000
|
||
|
|
RMSDP=2.76D-04 MaxDP=6.27D-03 DE=-3.15D-04 OVMax= 6.29D-03
|
||
|
|
|
||
|
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
|
E= -75.3990948947108 Delta-E= -0.000021913973 Rises=F Damp=F
|
||
|
|
DIIS: error= 4.18D-04 at cycle 5 NSaved= 5.
|
||
|
|
NSaved= 5 IEnMin= 5 EnMin= -75.3990948947108 IErMin= 5 ErrMin= 4.18D-04
|
||
|
|
ErrMax= 4.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-06 BMatP= 1.81D-05
|
||
|
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.18D-03
|
||
|
|
Coeff-Com: 0.286D-01-0.509D-01-0.117D+00 0.109D+00 0.103D+01
|
||
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.236D-01 0.976D+00
|
||
|
|
Coeff: 0.285D-01-0.507D-01-0.117D+00 0.109D+00 0.103D+01
|
||
|
|
Gap= 0.201 Goal= None Shift= 0.000
|
||
|
|
RMSDP=9.98D-05 MaxDP=2.13D-03 DE=-2.19D-05 OVMax= 2.53D-03
|
||
|
|
|
||
|
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
|
E= -75.3990993538079 Delta-E= -0.000004459097 Rises=F Damp=F
|
||
|
|
DIIS: error= 9.01D-05 at cycle 6 NSaved= 6.
|
||
|
|
NSaved= 6 IEnMin= 6 EnMin= -75.3990993538079 IErMin= 6 ErrMin= 9.01D-05
|
||
|
|
ErrMax= 9.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-07 BMatP= 2.64D-06
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: 0.361D-02-0.632D-02 0.216D-02-0.610D-01 0.541D-01 0.101D+01
|
||
|
|
Coeff: 0.361D-02-0.632D-02 0.216D-02-0.610D-01 0.541D-01 0.101D+01
|
||
|
|
Gap= 0.201 Goal= None Shift= 0.000
|
||
|
|
RMSDP=2.01D-05 MaxDP=3.48D-04 DE=-4.46D-06 OVMax= 5.01D-04
|
||
|
|
|
||
|
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
|
E= -75.3990996745390 Delta-E= -0.000000320731 Rises=F Damp=F
|
||
|
|
DIIS: error= 2.98D-05 at cycle 7 NSaved= 7.
|
||
|
|
NSaved= 7 IEnMin= 7 EnMin= -75.3990996745390 IErMin= 7 ErrMin= 2.98D-05
|
||
|
|
ErrMax= 2.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 1.96D-07
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: -0.986D-03 0.177D-02 0.820D-02-0.167D-01-0.749D-01 0.255D-01
|
||
|
|
Coeff-Com: 0.106D+01
|
||
|
|
Coeff: -0.986D-03 0.177D-02 0.820D-02-0.167D-01-0.749D-01 0.255D-01
|
||
|
|
Coeff: 0.106D+01
|
||
|
|
Gap= 0.201 Goal= None Shift= 0.000
|
||
|
|
RMSDP=6.15D-06 MaxDP=9.18D-05 DE=-3.21D-07 OVMax= 9.13D-05
|
||
|
|
|
||
|
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
|
E= -75.3990996980087 Delta-E= -0.000000023470 Rises=F Damp=F
|
||
|
|
DIIS: error= 4.59D-06 at cycle 8 NSaved= 8.
|
||
|
|
NSaved= 8 IEnMin= 8 EnMin= -75.3990996980087 IErMin= 8 ErrMin= 4.59D-06
|
||
|
|
ErrMax= 4.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-10 BMatP= 1.13D-08
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: -0.306D-03 0.576D-03-0.118D-02 0.506D-02-0.156D-02-0.587D-01
|
||
|
|
Coeff-Com: -0.661D-01 0.112D+01
|
||
|
|
Coeff: -0.306D-03 0.576D-03-0.118D-02 0.506D-02-0.156D-02-0.587D-01
|
||
|
|
Coeff: -0.661D-01 0.112D+01
|
||
|
|
Gap= 0.201 Goal= None Shift= 0.000
|
||
|
|
RMSDP=1.33D-06 MaxDP=1.92D-05 DE=-2.35D-08 OVMax= 1.84D-05
|
||
|
|
|
||
|
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
|
E= -75.3990996992932 Delta-E= -0.000000001284 Rises=F Damp=F
|
||
|
|
DIIS: error= 1.39D-06 at cycle 9 NSaved= 9.
|
||
|
|
NSaved= 9 IEnMin= 9 EnMin= -75.3990996992932 IErMin= 9 ErrMin= 1.39D-06
|
||
|
|
ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-11 BMatP= 7.23D-10
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: -0.389D-04 0.795D-04-0.146D-03 0.471D-03 0.102D-02 0.833D-02
|
||
|
|
Coeff-Com: -0.512D-01-0.342D-01 0.108D+01
|
||
|
|
Coeff: -0.389D-04 0.795D-04-0.146D-03 0.471D-03 0.102D-02 0.833D-02
|
||
|
|
Coeff: -0.512D-01-0.342D-01 0.108D+01
|
||
|
|
Gap= 0.201 Goal= None Shift= 0.000
|
||
|
|
RMSDP=2.63D-07 MaxDP=4.89D-06 DE=-1.28D-09 OVMax= 5.24D-06
|
||
|
|
|
||
|
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
|
E= -75.3990996993518 Delta-E= -0.000000000059 Rises=F Damp=F
|
||
|
|
DIIS: error= 2.11D-07 at cycle 10 NSaved= 10.
|
||
|
|
NSaved=10 IEnMin=10 EnMin= -75.3990996993518 IErMin=10 ErrMin= 2.11D-07
|
||
|
|
ErrMax= 2.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-12 BMatP= 4.41D-11
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: -0.116D-04 0.191D-04 0.128D-03-0.268D-03-0.761D-03 0.168D-02
|
||
|
|
Coeff-Com: 0.980D-02-0.299D-01-0.172D+00 0.119D+01
|
||
|
|
Coeff: -0.116D-04 0.191D-04 0.128D-03-0.268D-03-0.761D-03 0.168D-02
|
||
|
|
Coeff: 0.980D-02-0.299D-01-0.172D+00 0.119D+01
|
||
|
|
Gap= 0.201 Goal= None Shift= 0.000
|
||
|
|
RMSDP=5.07D-08 MaxDP=5.48D-07 DE=-5.86D-11 OVMax= 6.81D-07
|
||
|
|
|
||
|
|
Cycle 11 Pass 1 IDiag 1:
|
||
|
|
E= -75.3990996993537 Delta-E= -0.000000000002 Rises=F Damp=F
|
||
|
|
DIIS: error= 4.20D-08 at cycle 11 NSaved= 11.
|
||
|
|
NSaved=11 IEnMin=11 EnMin= -75.3990996993537 IErMin=11 ErrMin= 4.20D-08
|
||
|
|
ErrMax= 4.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-14 BMatP= 1.34D-12
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: 0.191D-05-0.337D-05-0.100D-04 0.575D-05 0.515D-04 0.413D-04
|
||
|
|
Coeff-Com: 0.704D-04-0.111D-03-0.105D-01-0.685D-01 0.108D+01
|
||
|
|
Coeff: 0.191D-05-0.337D-05-0.100D-04 0.575D-05 0.515D-04 0.413D-04
|
||
|
|
Coeff: 0.704D-04-0.111D-03-0.105D-01-0.685D-01 0.108D+01
|
||
|
|
Gap= 0.201 Goal= None Shift= 0.000
|
||
|
|
RMSDP=9.92D-09 MaxDP=1.83D-07 DE=-1.89D-12 OVMax= 2.11D-07
|
||
|
|
|
||
|
|
SCF Done: E(ROHF) = -75.3990996994 A.U. after 11 cycles
|
||
|
|
NFock= 11 Conv=0.99D-08 -V/T= 2.0013
|
||
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||
|
|
<L.S>= 0.000000000000E+00
|
||
|
|
KE= 7.529929176503D+01 PE=-1.878455429326D+02 EE= 3.281022573750D+01
|
||
|
|
Annihilation of the first spin contaminant:
|
||
|
|
S**2 before annihilation 0.7500, after 0.7500
|
||
|
|
Leave Link 502 at Thu Apr 4 19:21:13 2019, MaxMem= 13421772800 cpu: 7.9
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
||
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
|
Petite list used in FoFCou.
|
||
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||
|
|
ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
|
Largest valence mixing into a core orbital is 5.65D-05
|
||
|
|
Largest core mixing into a valence orbital is 1.53D-05
|
||
|
|
Largest valence mixing into a core orbital is 7.53D-05
|
||
|
|
Largest core mixing into a valence orbital is 3.08D-05
|
||
|
|
Range of M.O.s used for correlation: 2 32
|
||
|
|
NBasis= 32 NAE= 5 NBE= 4 NFC= 1 NFV= 0
|
||
|
|
NROrb= 31 NOA= 4 NOB= 3 NVA= 27 NVB= 28
|
||
|
|
Singles contribution to E2= -0.2933631261D-02
|
||
|
|
Leave Link 801 at Thu Apr 4 19:21:13 2019, MaxMem= 13421772800 cpu: 3.4
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
||
|
|
Semi-Direct transformation.
|
||
|
|
ModeAB= 2 MOrb= 4 LenV= 13421588512
|
||
|
|
LASXX= 13853 LTotXX= 13853 LenRXX= 13853
|
||
|
|
LTotAB= 15942 MaxLAS= 73780 LenRXY= 73780
|
||
|
|
NonZer= 79360 LenScr= 720896 LnRSAI= 0
|
||
|
|
LnScr1= 0 LExtra= 0 Total= 808529
|
||
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
|
DoSDTr: NPSUse= 24
|
||
|
|
JobTyp=1 Pass 1: I= 1 to 4.
|
||
|
|
(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= 3 LenV= 13421588512
|
||
|
|
LASXX= 10787 LTotXX= 10787 LenRXX= 55335
|
||
|
|
LTotAB= 9448 MaxLAS= 55335 LenRXY= 9448
|
||
|
|
NonZer= 59520 LenScr= 720896 LnRSAI= 0
|
||
|
|
LnScr1= 0 LExtra= 0 Total= 785679
|
||
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
|
DoSDTr: NPSUse= 24
|
||
|
|
JobTyp=2 Pass 1: I= 1 to 3.
|
||
|
|
(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 = 0.7080397936D-02 E2= -0.2708541076D-01
|
||
|
|
alpha-beta T2 = 0.3194627426D-01 E2= -0.1237397860D+00
|
||
|
|
beta-beta T2 = 0.3461046673D-02 E2= -0.1283087985D-01
|
||
|
|
ANorm= 0.1021567770D+01
|
||
|
|
E2 = -0.1665897078D+00 EUMP2 = -0.75565689407192D+02
|
||
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
||
|
|
E(PUHF)= -0.75399099699D+02 E(PMP2)= -0.75565689407D+02
|
||
|
|
Leave Link 804 at Thu Apr 4 19:21:13 2019, MaxMem= 13421772800 cpu: 3.4
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
|
CIDS: MDV= 13421772800.
|
||
|
|
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=963130.
|
||
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||
|
|
NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
|
Petite list used in FoFCou.
|
||
|
|
CCSD(T)
|
||
|
|
=======
|
||
|
|
Iterations= 50 Convergence= 0.100D-06
|
||
|
|
Iteration Nr. 1
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
|
MP4(R+Q)= 0.14579872D-01
|
||
|
|
Maximum subspace dimension= 5
|
||
|
|
Norm of the A-vectors is 1.6081523D-02 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1644378112
|
||
|
|
E3= -0.12402204D-01 EROMP3= -0.75578091611D+02
|
||
|
|
E4(SDQ)= -0.20390013D-02 ROMP4(SDQ)= -0.75580130612D+02
|
||
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
|
DE(Corr)= -0.16440858 E(Corr)= -75.563508284
|
||
|
|
NORM(A)= 0.10209057D+01
|
||
|
|
Iteration Nr. 2
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
|
Norm of the A-vectors is 1.2086262D-01 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1663959320
|
||
|
|
DE(Corr)= -0.17654503 E(CORR)= -75.575644730 Delta=-1.21D-02
|
||
|
|
NORM(A)= 0.10214004D+01
|
||
|
|
Iteration Nr. 3
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
|
Norm of the A-vectors is 1.0689437D-01 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1704144186
|
||
|
|
DE(Corr)= -0.17710092 E(CORR)= -75.576200621 Delta=-5.56D-04
|
||
|
|
NORM(A)= 0.10227397D+01
|
||
|
|
Iteration Nr. 4
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
|
Norm of the A-vectors is 8.1190878D-02 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1980527255
|
||
|
|
DE(Corr)= -0.17817288 E(CORR)= -75.577272576 Delta=-1.07D-03
|
||
|
|
NORM(A)= 0.10385056D+01
|
||
|
|
Iteration Nr. 5
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
|
Norm of the A-vectors is 1.2000042D-01 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1795840312
|
||
|
|
DE(Corr)= -0.18629917 E(CORR)= -75.585398871 Delta=-8.13D-03
|
||
|
|
NORM(A)= 0.10268312D+01
|
||
|
|
Iteration Nr. 6
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
|
Norm of the A-vectors is 1.5015338D-02 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1815477262
|
||
|
|
DE(Corr)= -0.18092619 E(CORR)= -75.580025888 Delta= 5.37D-03
|
||
|
|
NORM(A)= 0.10279338D+01
|
||
|
|
Iteration Nr. 7
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
|
Norm of the A-vectors is 1.0702889D-03 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1815266343
|
||
|
|
DE(Corr)= -0.18153667 E(CORR)= -75.580636371 Delta=-6.10D-04
|
||
|
|
NORM(A)= 0.10279204D+01
|
||
|
|
Iteration Nr. 8
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
|
Norm of the A-vectors is 3.4779207D-04 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1815243807
|
||
|
|
DE(Corr)= -0.18152756 E(CORR)= -75.580627263 Delta= 9.11D-06
|
||
|
|
NORM(A)= 0.10279142D+01
|
||
|
|
Iteration Nr. 9
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
|
Norm of the A-vectors is 1.2548895D-04 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1815255576
|
||
|
|
DE(Corr)= -0.18152463 E(CORR)= -75.580624329 Delta= 2.93D-06
|
||
|
|
NORM(A)= 0.10279148D+01
|
||
|
|
Iteration Nr. 10
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
|
Norm of the A-vectors is 5.3063370D-05 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1815258815
|
||
|
|
DE(Corr)= -0.18152566 E(CORR)= -75.580625364 Delta=-1.03D-06
|
||
|
|
NORM(A)= 0.10279147D+01
|
||
|
|
Iteration Nr. 11
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
|
Norm of the A-vectors is 2.0347428D-05 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1815258379
|
||
|
|
DE(Corr)= -0.18152569 E(CORR)= -75.580625392 Delta=-2.75D-08
|
||
|
|
NORM(A)= 0.10279148D+01
|
||
|
|
Iteration Nr. 12
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
|
Norm of the A-vectors is 7.3682226D-06 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1815258351
|
||
|
|
DE(Corr)= -0.18152583 E(CORR)= -75.580625533 Delta=-1.41D-07
|
||
|
|
NORM(A)= 0.10279149D+01
|
||
|
|
Iteration Nr. 13
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
|
Norm of the A-vectors is 3.4038004D-06 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.1815258474
|
||
|
|
DE(Corr)= -0.18152583 E(CORR)= -75.580625529 Delta= 3.78D-09
|
||
|
|
NORM(A)= 0.10279149D+01
|
||
|
|
CI/CC converged in 13 iterations to DelEn= 3.78D-09 Conv= 1.00D-07 ErrA1= 3.40D-06 Conv= 1.00D-05
|
||
|
|
Largest amplitude= 3.86D-02
|
||
|
|
Time for triples= 481.25 seconds.
|
||
|
|
T4(CCSD)= -0.36948261D-02
|
||
|
|
T5(CCSD)= 0.28074755D-03
|
||
|
|
CCSD(T)= -0.75584039607D+02
|
||
|
|
Discarding MO integrals.
|
||
|
|
Leave Link 913 at Thu Apr 4 19:21:41 2019, MaxMem= 13421772800 cpu: 646.9
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
|
||
|
|
**********************************************************************
|
||
|
|
|
||
|
|
Population analysis using the SCF density.
|
||
|
|
|
||
|
|
**********************************************************************
|
||
|
|
|
||
|
|
Orbital symmetries:
|
||
|
|
Occupied (SG) (SG) (SG) (PI) (PI)
|
||
|
|
Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (?A)
|
||
|
|
(?A) (?A) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI)
|
||
|
|
(SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG)
|
||
|
|
Unable to determine electronic state: partially filled degenerate orbitals.
|
||
|
|
Alpha occ. eigenvalues -- -20.64916 -1.38059 -0.68083 -0.64663 -0.55588
|
||
|
|
Alpha virt. eigenvalues -- 0.03555 0.17880 0.18572 0.19862 0.22464
|
||
|
|
Alpha virt. eigenvalues -- 0.31473 0.38507 0.39491 0.62576 0.83529
|
||
|
|
Alpha virt. eigenvalues -- 0.95570 0.95675 1.08640 1.11506 1.31755
|
||
|
|
Alpha virt. eigenvalues -- 1.33003 1.38948 1.65978 2.00732 2.02438
|
||
|
|
Alpha virt. eigenvalues -- 2.48356 2.75840 3.48749 3.48826 3.59515
|
||
|
|
Alpha virt. eigenvalues -- 3.65384 4.08855
|
||
|
|
Molecular Orbital Coefficients:
|
||
|
|
1 2 3 4 5
|
||
|
|
O O O O O
|
||
|
|
Eigenvalues -- -20.64916 -1.38059 -0.68083 -0.64663 -0.55588
|
||
|
|
1 1 O 1S 0.99733 -0.21492 -0.06627 0.00000 0.00000
|
||
|
|
2 2S 0.01560 0.47159 0.15046 0.00000 0.00000
|
||
|
|
3 3S -0.00697 0.45650 0.29178 0.00000 0.00000
|
||
|
|
4 4S -0.00325 0.04441 0.06105 0.00000 0.00000
|
||
|
|
5 5PX 0.00000 0.00000 0.00000 0.64966 0.00000
|
||
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.68001
|
||
|
|
7 5PZ -0.00147 -0.08287 0.53019 0.00000 0.00000
|
||
|
|
8 6PX 0.00000 0.00000 0.00000 0.45188 0.00000
|
||
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.44187
|
||
|
|
10 6PZ 0.00196 0.00275 0.27037 0.00000 0.00000
|
||
|
|
11 7PX 0.00000 0.00000 0.00000 0.06284 0.00000
|
||
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.03630
|
||
|
|
13 7PZ 0.00101 -0.01280 0.02587 0.00000 0.00000
|
||
|
|
14 8D 0 0.00021 0.00985 -0.02130 0.00000 0.00000
|
||
|
|
15 8D+1 0.00000 0.00000 0.00000 -0.01189 0.00000
|
||
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01234
|
||
|
|
17 8D+2 0.00026 0.00040 -0.00029 0.00000 0.00000
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 9D 0 -0.00037 -0.01994 0.00955 0.00000 0.00000
|
||
|
|
20 9D+1 0.00000 0.00000 0.00000 -0.01640 0.00000
|
||
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.02008
|
||
|
|
22 9D+2 0.00002 0.00317 0.00083 0.00000 0.00000
|
||
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
24 2 H 1S 0.00064 0.23357 -0.38398 0.00000 0.00000
|
||
|
|
25 2S 0.00579 -0.03657 -0.08799 0.00000 0.00000
|
||
|
|
26 3S 0.00040 -0.00238 -0.00515 0.00000 0.00000
|
||
|
|
27 4PX 0.00000 0.00000 0.00000 0.02586 0.00000
|
||
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.01958
|
||
|
|
29 4PZ -0.00043 0.04553 -0.04565 0.00000 0.00000
|
||
|
|
30 5PX 0.00000 0.00000 0.00000 0.01540 0.00000
|
||
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00160
|
||
|
|
32 5PZ 0.00247 -0.01505 0.00819 0.00000 0.00000
|
||
|
|
6 7 8 9 10
|
||
|
|
V V V V V
|
||
|
|
Eigenvalues -- 0.03555 0.17880 0.18572 0.19862 0.22464
|
||
|
|
1 1 O 1S 0.02403 0.00034 0.00000 0.00000 0.06192
|
||
|
|
2 2S -0.05433 -0.06758 0.00000 0.00000 -0.15250
|
||
|
|
3 3S -0.16415 0.37013 0.00000 0.00000 -0.23397
|
||
|
|
4 4S -1.28395 2.87385 0.00000 0.00000 2.55194
|
||
|
|
5 5PX 0.00000 0.00000 0.00000 -0.17654 0.00000
|
||
|
|
6 5PY 0.00000 0.00000 -0.15168 0.00000 0.00000
|
||
|
|
7 5PZ 0.06344 0.19004 0.00000 0.00000 0.10229
|
||
|
|
8 6PX 0.00000 0.00000 0.00000 -0.31770 0.00000
|
||
|
|
9 6PY 0.00000 0.00000 -0.30199 0.00000 0.00000
|
||
|
|
10 6PZ 0.14766 0.00447 0.00000 0.00000 -0.18724
|
||
|
|
11 7PX 0.00000 0.00000 0.00000 1.27206 0.00000
|
||
|
|
12 7PY 0.00000 0.00000 1.27005 0.00000 0.00000
|
||
|
|
13 7PZ 0.32414 -1.89539 0.00000 0.00000 0.24322
|
||
|
|
14 8D 0 -0.00119 -0.00917 0.00000 0.00000 0.01141
|
||
|
|
15 8D+1 0.00000 0.00000 0.00000 0.01317 0.00000
|
||
|
|
16 8D-1 0.00000 0.00000 0.01251 0.00000 0.00000
|
||
|
|
17 8D+2 0.00112 0.00034 0.00000 0.00000 0.00287
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 9D 0 -0.01430 0.06628 0.00000 0.00000 0.00969
|
||
|
|
20 9D+1 0.00000 0.00000 0.00000 -0.04262 0.00000
|
||
|
|
21 9D-1 0.00000 0.00000 -0.04242 0.00000 0.00000
|
||
|
|
22 9D+2 -0.00159 -0.00089 0.00000 0.00000 -0.00476
|
||
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
24 2 H 1S 0.02666 -0.02714 0.00000 0.00000 0.07330
|
||
|
|
25 2S 0.67746 -2.32523 0.00000 0.00000 -0.63222
|
||
|
|
26 3S 1.57673 -1.09350 0.00000 0.00000 -1.20890
|
||
|
|
27 4PX 0.00000 0.00000 0.00000 0.00957 0.00000
|
||
|
|
28 4PY 0.00000 0.00000 0.01018 0.00000 0.00000
|
||
|
|
29 4PZ -0.00534 -0.04940 0.00000 0.00000 -0.03056
|
||
|
|
30 5PX 0.00000 0.00000 0.00000 -0.24594 0.00000
|
||
|
|
31 5PY 0.00000 0.00000 -0.23804 0.00000 0.00000
|
||
|
|
32 5PZ 0.18402 -0.72196 0.00000 0.00000 -0.92327
|
||
|
|
11 12 13 14 15
|
||
|
|
V V V V V
|
||
|
|
Eigenvalues -- 0.31473 0.38507 0.39491 0.62576 0.83529
|
||
|
|
1 1 O 1S 0.01759 0.00000 0.00000 0.09445 -0.00011
|
||
|
|
2 2S -0.03267 0.00000 0.00000 -0.01215 0.15737
|
||
|
|
3 3S -0.13600 0.00000 0.00000 -2.31914 -0.83101
|
||
|
|
4 4S 4.12013 0.00000 0.00000 -5.45249 -3.37171
|
||
|
|
5 5PX 0.00000 0.00000 -0.10117 0.00000 0.00000
|
||
|
|
6 5PY 0.00000 -0.08828 0.00000 0.00000 0.00000
|
||
|
|
7 5PZ -0.18246 0.00000 0.00000 0.26782 -0.16607
|
||
|
|
8 6PX 0.00000 0.00000 -0.43268 0.00000 0.00000
|
||
|
|
9 6PY 0.00000 -0.42161 0.00000 0.00000 0.00000
|
||
|
|
10 6PZ -0.63627 0.00000 0.00000 0.96757 0.41175
|
||
|
|
11 7PX 0.00000 0.00000 -0.80304 0.00000 0.00000
|
||
|
|
12 7PY 0.00000 -0.80635 0.00000 0.00000 0.00000
|
||
|
|
13 7PZ -1.62175 0.00000 0.00000 1.33540 1.50628
|
||
|
|
14 8D 0 -0.00952 0.00000 0.00000 -0.01249 -0.05265
|
||
|
|
15 8D+1 0.00000 0.00000 -0.03159 0.00000 0.00000
|
||
|
|
16 8D-1 0.00000 -0.03103 0.00000 0.00000 0.00000
|
||
|
|
17 8D+2 0.00179 0.00000 0.00000 0.00399 0.00079
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 9D 0 0.09069 0.00000 0.00000 0.03352 -0.68468
|
||
|
|
20 9D+1 0.00000 0.00000 0.10134 0.00000 0.00000
|
||
|
|
21 9D-1 0.00000 0.09675 0.00000 0.00000 0.00000
|
||
|
|
22 9D+2 -0.00775 0.00000 0.00000 -0.01560 -0.05259
|
||
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
24 2 H 1S -0.20491 0.00000 0.00000 0.21023 -0.69711
|
||
|
|
25 2S -3.76820 0.00000 0.00000 6.37687 4.64787
|
||
|
|
26 3S -0.71272 0.00000 0.00000 1.02941 0.31000
|
||
|
|
27 4PX 0.00000 0.00000 0.00483 0.00000 0.00000
|
||
|
|
28 4PY 0.00000 0.00375 0.00000 0.00000 0.00000
|
||
|
|
29 4PZ -0.05543 0.00000 0.00000 -0.00337 0.27939
|
||
|
|
30 5PX 0.00000 0.00000 1.63146 0.00000 0.00000
|
||
|
|
31 5PY 0.00000 1.63000 0.00000 0.00000 0.00000
|
||
|
|
32 5PZ 0.05217 0.00000 0.00000 2.97312 0.56742
|
||
|
|
16 17 18 19 20
|
||
|
|
V V V V V
|
||
|
|
Eigenvalues -- 0.95570 0.95675 1.08640 1.11506 1.31755
|
||
|
|
1 1 O 1S 0.00000 0.00195 0.00000 0.00000 0.03521
|
||
|
|
2 2S 0.00000 0.02601 0.00000 0.00000 -0.05026
|
||
|
|
3 3S 0.00000 -0.12043 0.00000 0.00000 -1.27385
|
||
|
|
4 4S 0.00000 -0.23230 0.00000 0.00000 -2.96372
|
||
|
|
5 5PX 0.00000 0.00000 0.00000 -0.16452 0.00000
|
||
|
|
6 5PY 0.00000 0.00000 -0.16064 0.00000 0.00000
|
||
|
|
7 5PZ 0.00000 -0.00482 0.00000 0.00000 -0.66395
|
||
|
|
8 6PX 0.00000 0.00000 0.00000 0.02147 0.00000
|
||
|
|
9 6PY 0.00000 0.00000 0.02238 0.00000 0.00000
|
||
|
|
10 6PZ 0.00000 0.02853 0.00000 0.00000 1.55118
|
||
|
|
11 7PX 0.00000 0.00000 0.00000 -0.58396 0.00000
|
||
|
|
12 7PY 0.00000 0.00000 -0.58578 0.00000 0.00000
|
||
|
|
13 7PZ 0.00000 0.09284 0.00000 0.00000 0.50017
|
||
|
|
14 8D 0 0.00000 -0.00459 0.00000 0.00000 -0.08597
|
||
|
|
15 8D+1 0.00000 0.00000 0.00000 -0.01583 0.00000
|
||
|
|
16 8D-1 0.00000 0.00000 -0.01543 0.00000 0.00000
|
||
|
|
17 8D+2 0.00000 -0.02796 0.00000 0.00000 0.00192
|
||
|
|
18 8D-2 -0.02804 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 9D 0 0.00000 -0.01840 0.00000 0.00000 0.55922
|
||
|
|
20 9D+1 0.00000 0.00000 0.00000 1.15693 0.00000
|
||
|
|
21 9D-1 0.00000 0.00000 1.15953 0.00000 0.00000
|
||
|
|
22 9D+2 0.00000 1.01246 0.00000 0.00000 -0.00718
|
||
|
|
23 9D-2 1.01413 0.00000 0.00000 0.00000 0.00000
|
||
|
|
24 2 H 1S 0.00000 -0.05323 0.00000 0.00000 -0.37397
|
||
|
|
25 2S 0.00000 0.34996 0.00000 0.00000 4.00062
|
||
|
|
26 3S 0.00000 0.02224 0.00000 0.00000 0.36552
|
||
|
|
27 4PX 0.00000 0.00000 0.00000 -0.05424 0.00000
|
||
|
|
28 4PY 0.00000 0.00000 -0.04854 0.00000 0.00000
|
||
|
|
29 4PZ 0.00000 0.01949 0.00000 0.00000 0.49946
|
||
|
|
30 5PX 0.00000 0.00000 0.00000 0.91340 0.00000
|
||
|
|
31 5PY 0.00000 0.00000 0.91650 0.00000 0.00000
|
||
|
|
32 5PZ 0.00000 0.08782 0.00000 0.00000 1.31767
|
||
|
|
21 22 23 24 25
|
||
|
|
V V V V V
|
||
|
|
Eigenvalues -- 1.33003 1.38948 1.65978 2.00732 2.02438
|
||
|
|
1 1 O 1S 0.00000 0.00000 0.04785 0.00000 0.00000
|
||
|
|
2 2S 0.00000 0.00000 -0.88594 0.00000 0.00000
|
||
|
|
3 3S 0.00000 0.00000 1.10127 0.00000 0.00000
|
||
|
|
4 4S 0.00000 0.00000 -0.79467 0.00000 0.00000
|
||
|
|
5 5PX 0.00000 -0.96587 0.00000 0.00000 0.00087
|
||
|
|
6 5PY -0.95102 0.00000 0.00000 -0.00238 0.00000
|
||
|
|
7 5PZ 0.00000 0.00000 -0.45635 0.00000 0.00000
|
||
|
|
8 6PX 0.00000 1.43597 0.00000 0.00000 -0.51716
|
||
|
|
9 6PY 1.44966 0.00000 0.00000 -0.50589 0.00000
|
||
|
|
10 6PZ 0.00000 0.00000 1.32954 0.00000 0.00000
|
||
|
|
11 7PX 0.00000 -0.18884 0.00000 0.00000 0.12272
|
||
|
|
12 7PY -0.18818 0.00000 0.00000 0.12305 0.00000
|
||
|
|
13 7PZ 0.00000 0.00000 -0.05641 0.00000 0.00000
|
||
|
|
14 8D 0 0.00000 0.00000 0.07965 0.00000 0.00000
|
||
|
|
15 8D+1 0.00000 0.00071 0.00000 0.00000 -0.07114
|
||
|
|
16 8D-1 0.00065 0.00000 0.00000 -0.07195 0.00000
|
||
|
|
17 8D+2 0.00000 0.00000 0.00287 0.00000 0.00000
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 9D 0 0.00000 0.00000 -1.06955 0.00000 0.00000
|
||
|
|
20 9D+1 0.00000 -0.32707 0.00000 0.00000 0.78019
|
||
|
|
21 9D-1 -0.33335 0.00000 0.00000 0.77374 0.00000
|
||
|
|
22 9D+2 0.00000 0.00000 0.01346 0.00000 0.00000
|
||
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
24 2 H 1S 0.00000 0.00000 1.47564 0.00000 0.00000
|
||
|
|
25 2S 0.00000 0.00000 -0.37192 0.00000 0.00000
|
||
|
|
26 3S 0.00000 0.00000 0.26764 0.00000 0.00000
|
||
|
|
27 4PX 0.00000 0.00904 0.00000 0.00000 1.35601
|
||
|
|
28 4PY 0.00007 0.00000 0.00000 1.35625 0.00000
|
||
|
|
29 4PZ 0.00000 0.00000 -0.16052 0.00000 0.00000
|
||
|
|
30 5PX 0.00000 -0.56113 0.00000 0.00000 -0.13566
|
||
|
|
31 5PY -0.56117 0.00000 0.00000 -0.14093 0.00000
|
||
|
|
32 5PZ 0.00000 0.00000 -0.33562 0.00000 0.00000
|
||
|
|
26 27 28 29 30
|
||
|
|
V V V V V
|
||
|
|
Eigenvalues -- 2.48356 2.75840 3.48749 3.48826 3.59515
|
||
|
|
1 1 O 1S -0.00928 0.08330 -0.00360 0.00000 0.00000
|
||
|
|
2 2S 1.43565 1.37820 -0.01735 0.00000 0.00000
|
||
|
|
3 3S -2.08871 -4.58731 0.12065 0.00000 0.00000
|
||
|
|
4 4S -1.45694 -3.34263 0.07670 0.00000 0.00000
|
||
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 -0.02945
|
||
|
|
7 5PZ -0.71507 0.16621 -0.01398 0.00000 0.00000
|
||
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.11340
|
||
|
|
10 6PZ 0.76475 2.69011 -0.07917 0.00000 0.00000
|
||
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.22490
|
||
|
|
13 7PZ 0.28541 1.03562 -0.01847 0.00000 0.00000
|
||
|
|
14 8D 0 -0.03093 0.34851 0.03276 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 1.19864
|
||
|
|
17 8D+2 -0.00716 0.01281 1.16503 0.00000 0.00000
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000 1.16563 0.00000
|
||
|
|
19 9D 0 -0.05255 -1.39064 0.01752 0.00000 0.00000
|
||
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.68761
|
||
|
|
22 9D+2 0.00051 -0.00852 -0.57507 0.00000 0.00000
|
||
|
|
23 9D-2 0.00000 0.00000 0.00000 -0.57535 0.00000
|
||
|
|
24 2 H 1S 0.03762 2.46977 -0.08249 0.00000 0.00000
|
||
|
|
25 2S 2.14562 4.90337 -0.11755 0.00000 0.00000
|
||
|
|
26 3S 0.27338 0.39617 -0.00851 0.00000 0.00000
|
||
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.15773
|
||
|
|
29 4PZ -0.96426 1.11955 -0.05215 0.00000 0.00000
|
||
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 -0.43595
|
||
|
|
32 5PZ 1.27492 1.43197 -0.03868 0.00000 0.00000
|
||
|
|
31 32
|
||
|
|
V V
|
||
|
|
Eigenvalues -- 3.65384 4.08855
|
||
|
|
1 1 O 1S 0.00000 -0.06206
|
||
|
|
2 2S 0.00000 -0.48953
|
||
|
|
3 3S 0.00000 2.66233
|
||
|
|
4 4S 0.00000 1.33974
|
||
|
|
5 5PX -0.02988 0.00000
|
||
|
|
6 5PY 0.00000 0.00000
|
||
|
|
7 5PZ 0.00000 -0.31430
|
||
|
|
8 6PX 0.11279 0.00000
|
||
|
|
9 6PY 0.00000 0.00000
|
||
|
|
10 6PZ 0.00000 -1.61591
|
||
|
|
11 7PX 0.22387 0.00000
|
||
|
|
12 7PY 0.00000 0.00000
|
||
|
|
13 7PZ 0.00000 -0.23868
|
||
|
|
14 8D 0 0.00000 1.27029
|
||
|
|
15 8D+1 1.19867 0.00000
|
||
|
|
16 8D-1 0.00000 0.00000
|
||
|
|
17 8D+2 0.00000 -0.03383
|
||
|
|
18 8D-2 0.00000 0.00000
|
||
|
|
19 9D 0 0.00000 0.03768
|
||
|
|
20 9D+1 -0.68713 0.00000
|
||
|
|
21 9D-1 0.00000 0.00000
|
||
|
|
22 9D+2 0.00000 0.01714
|
||
|
|
23 9D-2 0.00000 0.00000
|
||
|
|
24 2 H 1S 0.00000 -1.75517
|
||
|
|
25 2S 0.00000 -2.13281
|
||
|
|
26 3S 0.00000 -0.14626
|
||
|
|
27 4PX 0.15679 0.00000
|
||
|
|
28 4PY 0.00000 0.00000
|
||
|
|
29 4PZ 0.00000 -1.16886
|
||
|
|
30 5PX -0.43410 0.00000
|
||
|
|
31 5PY 0.00000 0.00000
|
||
|
|
32 5PZ 0.00000 -0.79894
|
||
|
|
Alpha Density Matrix:
|
||
|
|
1 2 3 4 5
|
||
|
|
1 1 O 1S 1.04525
|
||
|
|
2 2S -0.09577 0.24528
|
||
|
|
3 3S -0.12440 0.25907 0.29358
|
||
|
|
4 4S -0.01683 0.03008 0.03811 0.00571
|
||
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.42206
|
||
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
7 5PZ -0.01879 0.04067 0.11688 0.02869 0.00000
|
||
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.29357
|
||
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
10 6PZ -0.01655 0.04201 0.08013 0.01662 0.00000
|
||
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.04082
|
||
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
13 7PZ 0.00205 -0.00213 0.00170 0.00101 0.00000
|
||
|
|
14 8D 0 -0.00050 0.00145 -0.00172 -0.00086 0.00000
|
||
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00773
|
||
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
17 8D+2 0.00019 0.00015 0.00010 0.00000 0.00000
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 9D 0 0.00329 -0.00797 -0.00631 -0.00030 0.00000
|
||
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01066
|
||
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
22 9D+2 -0.00072 0.00162 0.00169 0.00019 0.00000
|
||
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
24 2 H 1S -0.02412 0.05239 -0.00542 -0.01307 0.00000
|
||
|
|
25 2S 0.01946 -0.03039 -0.04241 -0.00701 0.00000
|
||
|
|
26 3S 0.00125 -0.00189 -0.00259 -0.00042 0.00000
|
||
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.01680
|
||
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
29 4PZ -0.00719 0.01459 0.00747 -0.00076 0.00000
|
||
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.01001
|
||
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
32 5PZ 0.00516 -0.00583 -0.00450 -0.00018 0.00000
|
||
|
|
6 7 8 9 10
|
||
|
|
6 5PY 0.46241
|
||
|
|
7 5PZ 0.00000 0.28797
|
||
|
|
8 6PX 0.00000 0.00000 0.20420
|
||
|
|
9 6PY 0.30048 0.00000 0.00000 0.19525
|
||
|
|
10 6PZ 0.00000 0.14312 0.00000 0.00000 0.07311
|
||
|
|
11 7PX 0.00000 0.00000 0.02840 0.00000 0.00000
|
||
|
|
12 7PY 0.02468 0.00000 0.00000 0.01604 0.00000
|
||
|
|
13 7PZ 0.00000 0.01478 0.00000 0.00000 0.00696
|
||
|
|
14 8D 0 0.00000 -0.01211 0.00000 0.00000 -0.00573
|
||
|
|
15 8D+1 0.00000 0.00000 -0.00537 0.00000 0.00000
|
||
|
|
16 8D-1 -0.00839 0.00000 0.00000 -0.00545 0.00000
|
||
|
|
17 8D+2 0.00000 -0.00019 0.00000 0.00000 -0.00008
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 9D 0 0.00000 0.00672 0.00000 0.00000 0.00253
|
||
|
|
20 9D+1 0.00000 0.00000 -0.00741 0.00000 0.00000
|
||
|
|
21 9D-1 -0.01365 0.00000 0.00000 -0.00887 0.00000
|
||
|
|
22 9D+2 0.00000 0.00018 0.00000 0.00000 0.00023
|
||
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
24 2 H 1S 0.00000 -0.22294 0.00000 0.00000 -0.10317
|
||
|
|
25 2S 0.00000 -0.04363 0.00000 0.00000 -0.02388
|
||
|
|
26 3S 0.00000 -0.00254 0.00000 0.00000 -0.00140
|
||
|
|
27 4PX 0.00000 0.00000 0.01169 0.00000 0.00000
|
||
|
|
28 4PY 0.01331 0.00000 0.00000 0.00865 0.00000
|
||
|
|
29 4PZ 0.00000 -0.02797 0.00000 0.00000 -0.01222
|
||
|
|
30 5PX 0.00000 0.00000 0.00696 0.00000 0.00000
|
||
|
|
31 5PY 0.00109 0.00000 0.00000 0.00071 0.00000
|
||
|
|
32 5PZ 0.00000 0.00559 0.00000 0.00000 0.00218
|
||
|
|
11 12 13 14 15
|
||
|
|
11 7PX 0.00395
|
||
|
|
12 7PY 0.00000 0.00132
|
||
|
|
13 7PZ 0.00000 0.00000 0.00083
|
||
|
|
14 8D 0 0.00000 0.00000 -0.00068 0.00055
|
||
|
|
15 8D+1 -0.00075 0.00000 0.00000 0.00000 0.00014
|
||
|
|
16 8D-1 0.00000 -0.00045 0.00000 0.00000 0.00000
|
||
|
|
17 8D+2 0.00000 0.00000 -0.00001 0.00001 0.00000
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 9D 0 0.00000 0.00000 0.00050 -0.00040 0.00000
|
||
|
|
20 9D+1 -0.00103 0.00000 0.00000 0.00000 0.00020
|
||
|
|
21 9D-1 0.00000 -0.00073 0.00000 0.00000 0.00000
|
||
|
|
22 9D+2 0.00000 0.00000 -0.00002 0.00001 0.00000
|
||
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
24 2 H 1S 0.00000 0.00000 -0.01292 0.01048 0.00000
|
||
|
|
25 2S 0.00000 0.00000 -0.00180 0.00152 0.00000
|
||
|
|
26 3S 0.00000 0.00000 -0.00010 0.00009 0.00000
|
||
|
|
27 4PX 0.00163 0.00000 0.00000 0.00000 -0.00031
|
||
|
|
28 4PY 0.00000 0.00071 0.00000 0.00000 0.00000
|
||
|
|
29 4PZ 0.00000 0.00000 -0.00176 0.00142 0.00000
|
||
|
|
30 5PX 0.00097 0.00000 0.00000 0.00000 -0.00018
|
||
|
|
31 5PY 0.00000 0.00006 0.00000 0.00000 0.00000
|
||
|
|
32 5PZ 0.00000 0.00000 0.00041 -0.00032 0.00000
|
||
|
|
16 17 18 19 20
|
||
|
|
16 8D-1 0.00015
|
||
|
|
17 8D+2 0.00000 0.00000
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
|
19 9D 0 0.00000 -0.00001 0.00000 0.00049
|
||
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00027
|
||
|
|
21 9D-1 0.00025 0.00000 0.00000 0.00000 0.00000
|
||
|
|
22 9D+2 0.00000 0.00000 0.00000 -0.00006 0.00000
|
||
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
24 2 H 1S 0.00000 0.00021 0.00000 -0.00832 0.00000
|
||
|
|
25 2S 0.00000 0.00001 0.00000 -0.00011 0.00000
|
||
|
|
26 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 -0.00042
|
||
|
|
28 4PY -0.00024 0.00000 0.00000 0.00000 0.00000
|
||
|
|
29 4PZ 0.00000 0.00003 0.00000 -0.00134 0.00000
|
||
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 -0.00025
|
||
|
|
31 5PY -0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
|
32 5PZ 0.00000 -0.00001 0.00000 0.00038 0.00000
|
||
|
|
21 22 23 24 25
|
||
|
|
21 9D-1 0.00040
|
||
|
|
22 9D+2 0.00000 0.00001
|
||
|
|
23 9D-2 0.00000 0.00000 0.00000
|
||
|
|
24 2 H 1S 0.00000 0.00042 0.00000 0.20200
|
||
|
|
25 2S 0.00000 -0.00019 0.00000 0.02525 0.00911
|
||
|
|
26 3S 0.00000 -0.00001 0.00000 0.00142 0.00054
|
||
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 4PY -0.00039 0.00000 0.00000 0.00000 0.00000
|
||
|
|
29 4PZ 0.00000 0.00011 0.00000 0.02816 0.00235
|
||
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
31 5PY -0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
|
32 5PZ 0.00000 -0.00004 0.00000 -0.00666 -0.00016
|
||
|
|
26 27 28 29 30
|
||
|
|
26 3S 0.00003
|
||
|
|
27 4PX 0.00000 0.00067
|
||
|
|
28 4PY 0.00000 0.00000 0.00038
|
||
|
|
29 4PZ 0.00013 0.00000 0.00000 0.00416
|
||
|
|
30 5PX 0.00000 0.00040 0.00000 0.00000 0.00024
|
||
|
|
31 5PY 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
|
32 5PZ -0.00001 0.00000 0.00000 -0.00106 0.00000
|
||
|
|
31 32
|
||
|
|
31 5PY 0.00000
|
||
|
|
32 5PZ 0.00000 0.00030
|
||
|
|
Beta Density Matrix:
|
||
|
|
1 2 3 4 5
|
||
|
|
1 1 O 1S 1.04525
|
||
|
|
2 2S -0.09577 0.24528
|
||
|
|
3 3S -0.12440 0.25907 0.29358
|
||
|
|
4 4S -0.01683 0.03008 0.03811 0.00571
|
||
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.42206
|
||
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
7 5PZ -0.01879 0.04067 0.11688 0.02869 0.00000
|
||
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.29357
|
||
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
10 6PZ -0.01655 0.04201 0.08013 0.01662 0.00000
|
||
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.04082
|
||
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
13 7PZ 0.00205 -0.00213 0.00170 0.00101 0.00000
|
||
|
|
14 8D 0 -0.00050 0.00145 -0.00172 -0.00086 0.00000
|
||
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00773
|
||
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
17 8D+2 0.00019 0.00015 0.00010 0.00000 0.00000
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 9D 0 0.00329 -0.00797 -0.00631 -0.00030 0.00000
|
||
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01066
|
||
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
22 9D+2 -0.00072 0.00162 0.00169 0.00019 0.00000
|
||
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
24 2 H 1S -0.02412 0.05239 -0.00542 -0.01307 0.00000
|
||
|
|
25 2S 0.01946 -0.03039 -0.04241 -0.00701 0.00000
|
||
|
|
26 3S 0.00125 -0.00189 -0.00259 -0.00042 0.00000
|
||
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.01680
|
||
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
29 4PZ -0.00719 0.01459 0.00747 -0.00076 0.00000
|
||
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.01001
|
||
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
32 5PZ 0.00516 -0.00583 -0.00450 -0.00018 0.00000
|
||
|
|
6 7 8 9 10
|
||
|
|
6 5PY 0.00000
|
||
|
|
7 5PZ 0.00000 0.28797
|
||
|
|
8 6PX 0.00000 0.00000 0.20420
|
||
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
||
|
|
10 6PZ 0.00000 0.14312 0.00000 0.00000 0.07311
|
||
|
|
11 7PX 0.00000 0.00000 0.02840 0.00000 0.00000
|
||
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
13 7PZ 0.00000 0.01478 0.00000 0.00000 0.00696
|
||
|
|
14 8D 0 0.00000 -0.01211 0.00000 0.00000 -0.00573
|
||
|
|
15 8D+1 0.00000 0.00000 -0.00537 0.00000 0.00000
|
||
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
17 8D+2 0.00000 -0.00019 0.00000 0.00000 -0.00008
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 9D 0 0.00000 0.00672 0.00000 0.00000 0.00253
|
||
|
|
20 9D+1 0.00000 0.00000 -0.00741 0.00000 0.00000
|
||
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
22 9D+2 0.00000 0.00018 0.00000 0.00000 0.00023
|
||
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
24 2 H 1S 0.00000 -0.22294 0.00000 0.00000 -0.10317
|
||
|
|
25 2S 0.00000 -0.04363 0.00000 0.00000 -0.02388
|
||
|
|
26 3S 0.00000 -0.00254 0.00000 0.00000 -0.00140
|
||
|
|
27 4PX 0.00000 0.00000 0.01169 0.00000 0.00000
|
||
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
29 4PZ 0.00000 -0.02797 0.00000 0.00000 -0.01222
|
||
|
|
30 5PX 0.00000 0.00000 0.00696 0.00000 0.00000
|
||
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
32 5PZ 0.00000 0.00559 0.00000 0.00000 0.00218
|
||
|
|
11 12 13 14 15
|
||
|
|
11 7PX 0.00395
|
||
|
|
12 7PY 0.00000 0.00000
|
||
|
|
13 7PZ 0.00000 0.00000 0.00083
|
||
|
|
14 8D 0 0.00000 0.00000 -0.00068 0.00055
|
||
|
|
15 8D+1 -0.00075 0.00000 0.00000 0.00000 0.00014
|
||
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
17 8D+2 0.00000 0.00000 -0.00001 0.00001 0.00000
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 9D 0 0.00000 0.00000 0.00050 -0.00040 0.00000
|
||
|
|
20 9D+1 -0.00103 0.00000 0.00000 0.00000 0.00020
|
||
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
22 9D+2 0.00000 0.00000 -0.00002 0.00001 0.00000
|
||
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
24 2 H 1S 0.00000 0.00000 -0.01292 0.01048 0.00000
|
||
|
|
25 2S 0.00000 0.00000 -0.00180 0.00152 0.00000
|
||
|
|
26 3S 0.00000 0.00000 -0.00010 0.00009 0.00000
|
||
|
|
27 4PX 0.00163 0.00000 0.00000 0.00000 -0.00031
|
||
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
29 4PZ 0.00000 0.00000 -0.00176 0.00142 0.00000
|
||
|
|
30 5PX 0.00097 0.00000 0.00000 0.00000 -0.00018
|
||
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
32 5PZ 0.00000 0.00000 0.00041 -0.00032 0.00000
|
||
|
|
16 17 18 19 20
|
||
|
|
16 8D-1 0.00000
|
||
|
|
17 8D+2 0.00000 0.00000
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
|
19 9D 0 0.00000 -0.00001 0.00000 0.00049
|
||
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00027
|
||
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
22 9D+2 0.00000 0.00000 0.00000 -0.00006 0.00000
|
||
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
24 2 H 1S 0.00000 0.00021 0.00000 -0.00832 0.00000
|
||
|
|
25 2S 0.00000 0.00001 0.00000 -0.00011 0.00000
|
||
|
|
26 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 -0.00042
|
||
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
29 4PZ 0.00000 0.00003 0.00000 -0.00134 0.00000
|
||
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 -0.00025
|
||
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
32 5PZ 0.00000 -0.00001 0.00000 0.00038 0.00000
|
||
|
|
21 22 23 24 25
|
||
|
|
21 9D-1 0.00000
|
||
|
|
22 9D+2 0.00000 0.00001
|
||
|
|
23 9D-2 0.00000 0.00000 0.00000
|
||
|
|
24 2 H 1S 0.00000 0.00042 0.00000 0.20200
|
||
|
|
25 2S 0.00000 -0.00019 0.00000 0.02525 0.00911
|
||
|
|
26 3S 0.00000 -0.00001 0.00000 0.00142 0.00054
|
||
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
29 4PZ 0.00000 0.00011 0.00000 0.02816 0.00235
|
||
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
32 5PZ 0.00000 -0.00004 0.00000 -0.00666 -0.00016
|
||
|
|
26 27 28 29 30
|
||
|
|
26 3S 0.00003
|
||
|
|
27 4PX 0.00000 0.00067
|
||
|
|
28 4PY 0.00000 0.00000 0.00000
|
||
|
|
29 4PZ 0.00013 0.00000 0.00000 0.00416
|
||
|
|
30 5PX 0.00000 0.00040 0.00000 0.00000 0.00024
|
||
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
32 5PZ -0.00001 0.00000 0.00000 -0.00106 0.00000
|
||
|
|
31 32
|
||
|
|
31 5PY 0.00000
|
||
|
|
32 5PZ 0.00000 0.00030
|
||
|
|
Full Mulliken population analysis:
|
||
|
|
1 2 3 4 5
|
||
|
|
1 1 O 1S 2.09050
|
||
|
|
2 2S -0.04313 0.49055
|
||
|
|
3 3S -0.04573 0.41048 0.58715
|
||
|
|
4 4S -0.00236 0.02334 0.05561 0.01142
|
||
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.84411
|
||
|
|
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 0.29432
|
||
|
|
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 0.01067
|
||
|
|
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
|
||
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
24 2 H 1S -0.00227 0.03001 -0.00526 -0.01143 0.00000
|
||
|
|
25 2S 0.00249 -0.02128 -0.05434 -0.01150 0.00000
|
||
|
|
26 3S 0.00008 -0.00069 -0.00204 -0.00066 0.00000
|
||
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00621
|
||
|
|
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
29 4PZ -0.00141 0.01275 0.00580 -0.00017 0.00000
|
||
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00363
|
||
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
32 5PZ 0.00094 -0.00509 -0.00551 -0.00014 0.00000
|
||
|
|
6 7 8 9 10
|
||
|
|
6 5PY 0.46241
|
||
|
|
7 5PZ 0.00000 0.57595
|
||
|
|
8 6PX 0.00000 0.00000 0.40840
|
||
|
|
9 6PY 0.15062 0.00000 0.00000 0.19525
|
||
|
|
10 6PZ 0.00000 0.14348 0.00000 0.00000 0.14622
|
||
|
|
11 7PX 0.00000 0.00000 0.03242 0.00000 0.00000
|
||
|
|
12 7PY 0.00323 0.00000 0.00000 0.00916 0.00000
|
||
|
|
13 7PZ 0.00000 0.00386 0.00000 0.00000 0.00795
|
||
|
|
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
|
||
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
24 2 H 1S 0.00000 0.12199 0.00000 0.00000 0.12791
|
||
|
|
25 2S 0.00000 0.00931 0.00000 0.00000 0.01887
|
||
|
|
26 3S 0.00000 0.00007 0.00000 0.00000 0.00022
|
||
|
|
27 4PX 0.00000 0.00000 0.00892 0.00000 0.00000
|
||
|
|
28 4PY 0.00246 0.00000 0.00000 0.00330 0.00000
|
||
|
|
29 4PZ 0.00000 0.02122 0.00000 0.00000 0.00335
|
||
|
|
30 5PX 0.00000 0.00000 0.00883 0.00000 0.00000
|
||
|
|
31 5PY 0.00020 0.00000 0.00000 0.00045 0.00000
|
||
|
|
32 5PZ 0.00000 0.00030 0.00000 0.00000 0.00101
|
||
|
|
11 12 13 14 15
|
||
|
|
11 7PX 0.00790
|
||
|
|
12 7PY 0.00000 0.00132
|
||
|
|
13 7PZ 0.00000 0.00000 0.00167
|
||
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00110
|
||
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00028
|
||
|
|
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
|
||
|
|
19 9D 0 0.00000 0.00000 0.00000 -0.00041 0.00000
|
||
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00020
|
||
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
24 2 H 1S 0.00000 0.00000 0.00909 0.00474 0.00000
|
||
|
|
25 2S 0.00000 0.00000 0.00181 0.00007 0.00000
|
||
|
|
26 3S 0.00000 0.00000 0.00005 0.00000 0.00000
|
||
|
|
27 4PX 0.00062 0.00000 0.00000 0.00000 0.00019
|
||
|
|
28 4PY 0.00000 0.00014 0.00000 0.00000 0.00000
|
||
|
|
29 4PZ 0.00000 0.00000 -0.00039 0.00054 0.00000
|
||
|
|
30 5PX 0.00141 0.00000 0.00000 0.00000 0.00003
|
||
|
|
31 5PY 0.00000 0.00004 0.00000 0.00000 0.00000
|
||
|
|
32 5PZ 0.00000 0.00000 0.00041 0.00004 0.00000
|
||
|
|
16 17 18 19 20
|
||
|
|
16 8D-1 0.00015
|
||
|
|
17 8D+2 0.00000 0.00000
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00098
|
||
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00054
|
||
|
|
21 9D-1 0.00013 0.00000 0.00000 0.00000 0.00000
|
||
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
24 2 H 1S 0.00000 0.00000 0.00000 -0.00773 0.00000
|
||
|
|
25 2S 0.00000 0.00000 0.00000 -0.00003 0.00000
|
||
|
|
26 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00047
|
||
|
|
28 4PY 0.00007 0.00000 0.00000 0.00000 0.00000
|
||
|
|
29 4PZ 0.00000 0.00000 0.00000 0.00039 0.00000
|
||
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00018
|
||
|
|
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
32 5PZ 0.00000 0.00000 0.00000 -0.00021 0.00000
|
||
|
|
21 22 23 24 25
|
||
|
|
21 9D-1 0.00040
|
||
|
|
22 9D+2 0.00000 0.00002
|
||
|
|
23 9D-2 0.00000 0.00000 0.00000
|
||
|
|
24 2 H 1S 0.00000 0.00000 0.00000 0.40400
|
||
|
|
25 2S 0.00000 0.00000 0.00000 0.03459 0.01823
|
||
|
|
26 3S 0.00000 0.00000 0.00000 0.00086 0.00077
|
||
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 4PY 0.00022 0.00000 0.00000 0.00000 0.00000
|
||
|
|
29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
31 5PY 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
|
32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
26 27 28 29 30
|
||
|
|
26 3S 0.00006
|
||
|
|
27 4PX 0.00000 0.00134
|
||
|
|
28 4PY 0.00000 0.00000 0.00038
|
||
|
|
29 4PZ 0.00000 0.00000 0.00000 0.00831
|
||
|
|
30 5PX 0.00000 0.00037 0.00000 0.00000 0.00047
|
||
|
|
31 5PY 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
|
32 5PZ 0.00000 0.00000 0.00000 -0.00099 0.00000
|
||
|
|
31 32
|
||
|
|
31 5PY 0.00000
|
||
|
|
32 5PZ 0.00000 0.00060
|
||
|
|
Gross orbital populations:
|
||
|
|
Total Alpha Beta Spin
|
||
|
|
1 1 O 1S 1.99910 0.99955 0.99955 0.00000
|
||
|
|
2 2S 0.89695 0.44847 0.44847 0.00000
|
||
|
|
3 3S 0.94616 0.47308 0.47308 0.00000
|
||
|
|
4 4S 0.06411 0.03205 0.03205 0.00000
|
||
|
|
5 5PX 1.15894 0.57947 0.57947 0.00000
|
||
|
|
6 5PY 0.61892 0.61892 0.00000 0.61892
|
||
|
|
7 5PZ 0.87619 0.43809 0.43809 0.00000
|
||
|
|
8 6PX 0.75288 0.37644 0.37644 0.00000
|
||
|
|
9 6PY 0.35878 0.35878 0.00000 0.35878
|
||
|
|
10 6PZ 0.44900 0.22450 0.22450 0.00000
|
||
|
|
11 7PX 0.05302 0.02651 0.02651 0.00000
|
||
|
|
12 7PY 0.01388 0.01388 0.00000 0.01388
|
||
|
|
13 7PZ 0.02444 0.01222 0.01222 0.00000
|
||
|
|
14 8D 0 0.00608 0.00304 0.00304 0.00000
|
||
|
|
15 8D+1 0.00070 0.00035 0.00035 0.00000
|
||
|
|
16 8D-1 0.00036 0.00036 0.00000 0.00036
|
||
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 9D 0 -0.00701 -0.00350 -0.00350 0.00000
|
||
|
|
20 9D+1 0.00139 0.00070 0.00070 0.00000
|
||
|
|
21 9D-1 0.00076 0.00076 0.00000 0.00076
|
||
|
|
22 9D+2 0.00002 0.00001 0.00001 0.00000
|
||
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
24 2 H 1S 0.70651 0.35325 0.35325 0.00000
|
||
|
|
25 2S -0.00103 -0.00051 -0.00051 0.00000
|
||
|
|
26 3S -0.00127 -0.00063 -0.00063 0.00000
|
||
|
|
27 4PX 0.01812 0.00906 0.00906 0.00000
|
||
|
|
28 4PY 0.00659 0.00659 0.00000 0.00659
|
||
|
|
29 4PZ 0.04940 0.02470 0.02470 0.00000
|
||
|
|
30 5PX 0.01494 0.00747 0.00747 0.00000
|
||
|
|
31 5PY 0.00072 0.00072 0.00000 0.00072
|
||
|
|
32 5PZ -0.00866 -0.00433 -0.00433 0.00000
|
||
|
|
Condensed to atoms (all electrons):
|
||
|
|
1 2
|
||
|
|
1 O 7.933988 0.280690
|
||
|
|
2 H 0.280690 0.504632
|
||
|
|
Atomic-Atomic Spin Densities.
|
||
|
|
1 2
|
||
|
|
1 O 0.985797 0.006894
|
||
|
|
2 H 0.006894 0.000415
|
||
|
|
Mulliken charges and spin densities:
|
||
|
|
1 2
|
||
|
|
1 O -0.214678 0.992691
|
||
|
|
2 H 0.214678 0.007309
|
||
|
|
Sum of Mulliken charges = 0.00000 1.00000
|
||
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
|
1 2
|
||
|
|
1 O 0.000000 1.000000
|
||
|
|
Electronic spatial extent (au): <R**2>= 15.4827
|
||
|
|
Charge= 0.0000 electrons
|
||
|
|
Dipole moment (field-independent basis, Debye):
|
||
|
|
X= 0.0000 Y= 0.0000 Z= -1.7764 Tot= 1.7764
|
||
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
|
XX= -6.7772 YY= -5.4218 ZZ= -4.5576
|
||
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
|
XX= -1.1917 YY= 0.1637 ZZ= 1.0279
|
||
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -2.0835 XYY= 0.0000
|
||
|
|
XXY= 0.0000 XXZ= -0.2605 XZZ= 0.0000 YZZ= 0.0000
|
||
|
|
YYZ= -0.1855 XYZ= 0.0000
|
||
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
|
XXXX= -5.9202 YYYY= -3.8091 ZZZZ= -5.5119 XXXY= 0.0000
|
||
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
|
ZZZY= 0.0000 XXYY= -1.6215 XXZZ= -2.1755 YYZZ= -1.7946
|
||
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
|
N-N= 4.336925730687D+00 E-N=-1.878455428216D+02 KE= 7.529929176503D+01
|
||
|
|
Symmetry A1 KE= 6.815316698019D+01
|
||
|
|
Symmetry A2 KE= 9.438377409744D-37
|
||
|
|
Symmetry B1 KE= 4.656363671383D+00
|
||
|
|
Symmetry B2 KE= 2.489761113459D+00
|
||
|
|
Orbital energies and kinetic energies (alpha):
|
||
|
|
1 2
|
||
|
|
1 O -20.649163 29.211773
|
||
|
|
2 O -1.380585 2.790012
|
||
|
|
3 O -0.680835 2.074799
|
||
|
|
4 O -0.646633 2.328182
|
||
|
|
5 O -0.555883 2.489761
|
||
|
|
6 V 0.035548 0.112671
|
||
|
|
7 V 0.178801 0.380447
|
||
|
|
8 V 0.185718 0.318158
|
||
|
|
9 V 0.198621 0.365764
|
||
|
|
10 V 0.224636 0.566327
|
||
|
|
11 V 0.314734 0.593696
|
||
|
|
12 V 0.385073 0.507562
|
||
|
|
13 V 0.394909 0.521525
|
||
|
|
14 V 0.625755 1.380008
|
||
|
|
15 V 0.835289 1.479221
|
||
|
|
16 V 0.955705 1.145238
|
||
|
|
17 V 0.956747 1.146322
|
||
|
|
18 V 1.086405 1.391732
|
||
|
|
19 V 1.115059 1.398056
|
||
|
|
20 V 1.317548 2.711940
|
||
|
|
21 V 1.330033 3.623194
|
||
|
|
22 V 1.389482 3.718799
|
||
|
|
23 V 1.659780 3.154768
|
||
|
|
24 V 2.007315 2.387967
|
||
|
|
25 V 2.024379 2.385434
|
||
|
|
26 V 2.483562 4.855937
|
||
|
|
27 V 2.758398 3.963770
|
||
|
|
28 V 3.487491 4.768413
|
||
|
|
29 V 3.488263 4.767744
|
||
|
|
30 V 3.595154 4.903125
|
||
|
|
31 V 3.653841 4.903738
|
||
|
|
32 V 4.088551 5.615846
|
||
|
|
Total kinetic energy from orbitals= 7.778905287849D+01
|
||
|
|
Isotropic Fermi Contact Couplings
|
||
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
|
1 O(17) 0.00000 0.00000 0.00000 0.00000
|
||
|
|
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
|
--------------------------------------------------------
|
||
|
|
Center ---- Spin Dipole Couplings ----
|
||
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
|
--------------------------------------------------------
|
||
|
|
1 Atom -1.850746 3.697594 -1.846848
|
||
|
|
2 Atom -0.116896 -0.031033 0.147929
|
||
|
|
--------------------------------------------------------
|
||
|
|
XY XZ YZ
|
||
|
|
--------------------------------------------------------
|
||
|
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
|
--------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
---------------------------------------------------------------------------------
|
||
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||
|
|
---------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||
|
|
|
||
|
|
Baa -1.8507 133.919 47.786 44.670 1.0000 0.0000 0.0000
|
||
|
|
1 O(17) Bbb -1.8468 133.637 47.685 44.576 0.0000 0.0000 1.0000
|
||
|
|
Bcc 3.6976 -267.555 -95.470 -89.247 0.0000 1.0000 0.0000
|
||
|
|
|
||
|
|
Baa -0.1169 -62.370 -22.255 -20.804 1.0000 0.0000 0.0000
|
||
|
|
2 H(1) Bbb -0.0310 -16.558 -5.908 -5.523 0.0000 1.0000 0.0000
|
||
|
|
Bcc 0.1479 78.928 28.163 26.328 0.0000 0.0000 1.0000
|
||
|
|
|
||
|
|
|
||
|
|
---------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
|
Leave Link 601 at Thu Apr 4 19:21:41 2019, MaxMem= 13421772800 cpu: 6.4
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\H1O1(2)\LOOS\04-Apr-2
|
||
|
|
019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,2\O\H,1,0.9761
|
||
|
|
3331\\Version=ES64L-G09RevD.01\HF=-75.3990997\MP2=-75.5656894\MP3=-75.
|
||
|
|
5780916\PUHF=-75.3990997\PMP2-0=-75.5656894\MP4SDQ=-75.5801306\CCSD=-7
|
||
|
|
5.5806255\CCSD(T)=-75.5840396\RMSD=9.915e-09\PG=C*V [C*(H1O1)]\\@
|
||
|
|
|
||
|
|
|
||
|
|
GARBAGE IN, GARBAGE OUT
|
||
|
|
Job cpu time: 0 days 0 hours 11 minutes 23.3 seconds.
|
||
|
|
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||
|
|
Normal termination of Gaussian 09 at Thu Apr 4 19:21:42 2019.
|