2715 lines
171 KiB
Plaintext
2715 lines
171 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=H2O.inp
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Output=H2O.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192403.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192404.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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27-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVTZ 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=16,6=1,11=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 Wed Mar 27 02:24:15 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 = 1
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O
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H 1 OH
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H 1 OH 2 HOH
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Variables:
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OH 0.9621
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HOH 103.71685
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NAtoms= 3 NQM= 3 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 3
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IAtWgt= 16 1 1
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AtmWgt= 15.9949146 1.0078250 1.0078250
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NucSpn= 0 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 2.7928460 2.7928460
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AtZNuc= 8.0000000 1.0000000 1.0000000
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Leave Link 101 at Wed Mar 27 02:24:15 2019, MaxMem= 33554432 cpu: 0.0
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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 0.962102
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3 1 0 0.934663 0.000000 -0.228137
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3
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1 O 0.000000
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2 H 0.962102 0.000000
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3 H 0.962102 1.513362 0.000000
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Stoichiometry H2O
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Framework group C2V[C2(O),SGV(H2)]
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Deg. of freedom 2
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Full point group C2V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C2 NOp 2
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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 0.118840
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2 1 0 0.000000 0.756681 -0.475361
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3 1 0 0.000000 -0.756681 -0.475361
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---------------------------------------------------------------------
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Rotational constants (GHZ): 799.6146733 437.9012675 282.9476917
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Leave Link 202 at Wed Mar 27 02:24:15 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 3 primitive shells out of 42 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 0.224575418368
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0.1533000000D+05 0.5198089434D-03
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0.2299000000D+04 0.4020256215D-02
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0.5224000000D+03 0.2071282673D-01
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0.1473000000D+03 0.8101055358D-01
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0.4755000000D+02 0.2359629851D+00
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0.1676000000D+02 0.4426534455D+00
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0.6207000000D+01 0.3570644227D+00
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Atom O1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.224575418368
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0.5224000000D+03 -0.4421150084D-04
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0.1473000000D+03 -0.1225910413D-02
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0.4755000000D+02 -0.1055177248D-01
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0.1676000000D+02 -0.6744526326D-01
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0.6207000000D+01 -0.1711986073D+00
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0.6882000000D+00 0.1073298561D+01
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Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.224575418368
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0.1752000000D+01 0.1000000000D+01
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Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.224575418368
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0.2384000000D+00 0.1000000000D+01
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Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.224575418368
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0.3446000000D+02 0.4116348957D-01
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0.7749000000D+01 0.2577628359D+00
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0.2280000000D+01 0.8024192744D+00
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Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.224575418368
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0.7156000000D+00 0.1000000000D+01
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Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.224575418368
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0.2140000000D+00 0.1000000000D+01
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Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.224575418368
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0.2314000000D+01 0.1000000000D+01
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Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.224575418368
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0.6450000000D+00 0.1000000000D+01
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Atom O1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.224575418368
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0.1428000000D+01 0.1000000000D+01
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Atom H2 Shell 11 S 3 bf 31 - 31 0.000000000000 1.429920183864 -0.898301673472
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H2 Shell 12 S 1 bf 32 - 32 0.000000000000 1.429920183864 -0.898301673472
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0.3258000000D+00 0.1000000000D+01
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Atom H2 Shell 13 S 1 bf 33 - 33 0.000000000000 1.429920183864 -0.898301673472
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0.1027000000D+00 0.1000000000D+01
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Atom H2 Shell 14 P 1 bf 34 - 36 0.000000000000 1.429920183864 -0.898301673472
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0.1407000000D+01 0.1000000000D+01
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Atom H2 Shell 15 P 1 bf 37 - 39 0.000000000000 1.429920183864 -0.898301673472
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0.3880000000D+00 0.1000000000D+01
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Atom H2 Shell 16 D 1 bf 40 - 44 0.000000000000 1.429920183864 -0.898301673472
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0.1057000000D+01 0.1000000000D+01
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Atom H3 Shell 17 S 3 bf 45 - 45 0.000000000000 -1.429920183864 -0.898301673472
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H3 Shell 18 S 1 bf 46 - 46 0.000000000000 -1.429920183864 -0.898301673472
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0.3258000000D+00 0.1000000000D+01
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Atom H3 Shell 19 S 1 bf 47 - 47 0.000000000000 -1.429920183864 -0.898301673472
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0.1027000000D+00 0.1000000000D+01
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Atom H3 Shell 20 P 1 bf 48 - 50 0.000000000000 -1.429920183864 -0.898301673472
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0.1407000000D+01 0.1000000000D+01
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Atom H3 Shell 21 P 1 bf 51 - 53 0.000000000000 -1.429920183864 -0.898301673472
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0.3880000000D+00 0.1000000000D+01
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Atom H3 Shell 22 D 1 bf 54 - 58 0.000000000000 -1.429920183864 -0.898301673472
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0.1057000000D+01 0.1000000000D+01
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There are 27 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 7 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 12 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 19 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 23 symmetry adapted basis functions of A1 symmetry.
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There are 7 symmetry adapted basis functions of A2 symmetry.
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There are 11 symmetry adapted basis functions of B1 symmetry.
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There are 17 symmetry adapted basis functions of B2 symmetry.
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58 basis functions, 86 primitive gaussians, 65 cartesian basis functions
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5 alpha electrons 5 beta electrons
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nuclear repulsion energy 9.1500165173 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= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Wed Mar 27 02:24:15 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 58 RedAO= T EigKep= 3.59D-03 NBF= 23 7 11 17
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NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 11 17
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Leave Link 302 at Wed Mar 27 02:24:15 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 Wed Mar 27 02:24:16 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -76.1514155400566
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1) (A1) (B2) (A1) (B1)
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Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1)
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(A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A1)
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(B2) (B1) (A1) (B1) (A2) (B2) (B2) (A1) (A2) (B2)
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(B1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (B2)
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(B1) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (A1)
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(B2) (B2) (A1)
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The electronic state of the initial guess is 1-A1.
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Leave Link 401 at Wed Mar 27 02:24:16 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=3462475.
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IVT= 32227 IEndB= 32227 NGot= 33554432 MDV= 32763450
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LenX= 32763450 LenY= 32758784
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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= 1711 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= -75.9653461709017
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DIIS: error= 7.93D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -75.9653461709017 IErMin= 1 ErrMin= 7.93D-02
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ErrMax= 7.93D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-01 BMatP= 2.03D-01
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IDIUse=3 WtCom= 2.07D-01 WtEn= 7.93D-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= 0.526 Goal= None Shift= 0.000
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||
|
GapD= 0.526 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||
|
RMSDP=3.56D-03 MaxDP=6.61D-02 OVMax= 1.26D-01
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -76.0228728356065 Delta-E= -0.057526664705 Rises=F Damp=F
|
||
|
DIIS: error= 4.71D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -76.0228728356065 IErMin= 2 ErrMin= 4.71D-02
|
||
|
ErrMax= 4.71D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-02 BMatP= 2.03D-01
|
||
|
IDIUse=3 WtCom= 5.29D-01 WtEn= 4.71D-01
|
||
|
Coeff-Com: 0.317D+00 0.683D+00
|
||
|
Coeff-En: 0.156D+00 0.844D+00
|
||
|
Coeff: 0.241D+00 0.759D+00
|
||
|
Gap= 0.673 Goal= None Shift= 0.000
|
||
|
RMSDP=1.89D-03 MaxDP=3.89D-02 DE=-5.75D-02 OVMax= 5.76D-02
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -76.0546300038239 Delta-E= -0.031757168217 Rises=F Damp=F
|
||
|
DIIS: error= 1.32D-02 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -76.0546300038239 IErMin= 3 ErrMin= 1.32D-02
|
||
|
ErrMax= 1.32D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-03 BMatP= 5.62D-02
|
||
|
IDIUse=3 WtCom= 8.68D-01 WtEn= 1.32D-01
|
||
|
Coeff-Com: -0.304D-01 0.167D+00 0.863D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.264D-01 0.145D+00 0.881D+00
|
||
|
Gap= 0.642 Goal= None Shift= 0.000
|
||
|
RMSDP=3.76D-04 MaxDP=6.36D-03 DE=-3.18D-02 OVMax= 1.42D-02
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -76.0567152163462 Delta-E= -0.002085212522 Rises=F Damp=F
|
||
|
DIIS: error= 1.39D-03 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -76.0567152163462 IErMin= 4 ErrMin= 1.39D-03
|
||
|
ErrMax= 1.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-05 BMatP= 3.42D-03
|
||
|
IDIUse=3 WtCom= 9.86D-01 WtEn= 1.39D-02
|
||
|
Coeff-Com: 0.651D-02-0.669D-01-0.210D+00 0.127D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.642D-02-0.659D-01-0.207D+00 0.127D+01
|
||
|
Gap= 0.645 Goal= None Shift= 0.000
|
||
|
RMSDP=7.07D-05 MaxDP=1.12D-03 DE=-2.09D-03 OVMax= 2.02D-03
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -76.0567442807774 Delta-E= -0.000029064431 Rises=F Damp=F
|
||
|
DIIS: error= 2.43D-04 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -76.0567442807774 IErMin= 5 ErrMin= 2.43D-04
|
||
|
ErrMax= 2.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-07 BMatP= 2.98D-05
|
||
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03
|
||
|
Coeff-Com: 0.376D-03 0.274D-02-0.927D-03-0.244D+00 0.124D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.375D-03 0.273D-02-0.924D-03-0.244D+00 0.124D+01
|
||
|
Gap= 0.646 Goal= None Shift= 0.000
|
||
|
RMSDP=1.82D-05 MaxDP=2.60D-04 DE=-2.91D-05 OVMax= 6.13D-04
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -76.0567454961701 Delta-E= -0.000001215393 Rises=F Damp=F
|
||
|
DIIS: error= 3.32D-05 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -76.0567454961701 IErMin= 6 ErrMin= 3.32D-05
|
||
|
ErrMax= 3.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 6.04D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.220D-03 0.104D-02 0.470D-02 0.169D-01-0.284D+00 0.126D+01
|
||
|
Coeff: -0.220D-03 0.104D-02 0.470D-02 0.169D-01-0.284D+00 0.126D+01
|
||
|
Gap= 0.646 Goal= None Shift= 0.000
|
||
|
RMSDP=3.44D-06 MaxDP=5.43D-05 DE=-1.22D-06 OVMax= 1.21D-04
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -76.0567455300830 Delta-E= -0.000000033913 Rises=F Damp=F
|
||
|
DIIS: error= 4.95D-06 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -76.0567455300830 IErMin= 7 ErrMin= 4.95D-06
|
||
|
ErrMax= 4.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-10 BMatP= 1.25D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.176D-04-0.353D-03-0.913D-03 0.121D-01-0.230D-01-0.158D+00
|
||
|
Coeff-Com: 0.117D+01
|
||
|
Coeff: 0.176D-04-0.353D-03-0.913D-03 0.121D-01-0.230D-01-0.158D+00
|
||
|
Coeff: 0.117D+01
|
||
|
Gap= 0.646 Goal= None Shift= 0.000
|
||
|
RMSDP=4.72D-07 MaxDP=7.53D-06 DE=-3.39D-08 OVMax= 2.04D-05
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -76.0567455311895 Delta-E= -0.000000001106 Rises=F Damp=F
|
||
|
DIIS: error= 1.47D-06 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -76.0567455311895 IErMin= 8 ErrMin= 1.47D-06
|
||
|
ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-11 BMatP= 5.76D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.580D-05 0.597D-04 0.677D-04-0.499D-02 0.223D-01-0.119D-01
|
||
|
Coeff-Com: -0.372D+00 0.137D+01
|
||
|
Coeff: 0.580D-05 0.597D-04 0.677D-04-0.499D-02 0.223D-01-0.119D-01
|
||
|
Coeff: -0.372D+00 0.137D+01
|
||
|
Gap= 0.646 Goal= None Shift= 0.000
|
||
|
RMSDP=1.36D-07 MaxDP=1.92D-06 DE=-1.11D-09 OVMax= 4.80D-06
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -76.0567455312588 Delta-E= -0.000000000069 Rises=F Damp=F
|
||
|
DIIS: error= 2.20D-07 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -76.0567455312588 IErMin= 9 ErrMin= 2.20D-07
|
||
|
ErrMax= 2.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-13 BMatP= 3.07D-11
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.168D-05-0.683D-05 0.199D-06 0.933D-03-0.425D-02 0.281D-02
|
||
|
Coeff-Com: 0.831D-01-0.387D+00 0.130D+01
|
||
|
Coeff: -0.168D-05-0.683D-05 0.199D-06 0.933D-03-0.425D-02 0.281D-02
|
||
|
Coeff: 0.831D-01-0.387D+00 0.130D+01
|
||
|
Gap= 0.646 Goal= None Shift= 0.000
|
||
|
RMSDP=1.85D-08 MaxDP=2.36D-07 DE=-6.93D-11 OVMax= 6.22D-07
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
E= -76.0567455312604 Delta-E= -0.000000000002 Rises=F Damp=F
|
||
|
DIIS: error= 4.08D-08 at cycle 10 NSaved= 10.
|
||
|
NSaved=10 IEnMin=10 EnMin= -76.0567455312604 IErMin=10 ErrMin= 4.08D-08
|
||
|
ErrMax= 4.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-14 BMatP= 5.94D-13
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.489D-06 0.156D-06-0.402D-05-0.186D-03 0.893D-03-0.103D-02
|
||
|
Coeff-Com: -0.163D-01 0.901D-01-0.465D+00 0.139D+01
|
||
|
Coeff: 0.489D-06 0.156D-06-0.402D-05-0.186D-03 0.893D-03-0.103D-02
|
||
|
Coeff: -0.163D-01 0.901D-01-0.465D+00 0.139D+01
|
||
|
Gap= 0.646 Goal= None Shift= 0.000
|
||
|
RMSDP=6.42D-09 MaxDP=1.33D-07 DE=-1.58D-12 OVMax= 1.99D-07
|
||
|
|
||
|
SCF Done: E(ROHF) = -76.0567455313 A.U. after 10 cycles
|
||
|
NFock= 10 Conv=0.64D-08 -V/T= 2.0009
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 7.598795975268D+01 PE=-1.990253012526D+02 EE= 3.783057945134D+01
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
Leave Link 502 at Wed Mar 27 02:24:17 2019, MaxMem= 33554432 cpu: 0.4
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
Largest valence mixing into a core orbital is 1.11D-04
|
||
|
Largest core mixing into a valence orbital is 1.70D-05
|
||
|
Largest valence mixing into a core orbital is 1.11D-04
|
||
|
Largest core mixing into a valence orbital is 1.70D-05
|
||
|
Range of M.O.s used for correlation: 2 58
|
||
|
NBasis= 58 NAE= 5 NBE= 5 NFC= 1 NFV= 0
|
||
|
NROrb= 57 NOA= 4 NOB= 4 NVA= 53 NVB= 53
|
||
|
Singles contribution to E2= -0.2619971189D-15
|
||
|
Leave Link 801 at Wed Mar 27 02:24:18 2019, MaxMem= 33554432 cpu: 0.4
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 4 MOrb= 4 LenV= 33271571
|
||
|
LASXX= 88542 LTotXX= 88542 LenRXX= 183223
|
||
|
LTotAB= 94681 MaxLAS= 346788 LenRXY= 0
|
||
|
NonZer= 271765 LenScr= 786432 LnRSAI= 346788
|
||
|
LnScr1= 917504 LExtra= 0 Total= 2233947
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
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= 4 MOrb= 4 LenV= 33271571
|
||
|
LASXX= 88542 LTotXX= 88542 LenRXX= 170379
|
||
|
LTotAB= 81837 MaxLAS= 346788 LenRXY= 0
|
||
|
NonZer= 258921 LenScr= 720896 LnRSAI= 346788
|
||
|
LnScr1= 917504 LExtra= 0 Total= 2155567
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 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.
|
||
|
Spin components of T(2) and E(2):
|
||
|
alpha-alpha T2 = 0.7666697596D-02 E2= -0.3179995349D-01
|
||
|
alpha-beta T2 = 0.4507702330D-01 E2= -0.1982922407D+00
|
||
|
beta-beta T2 = 0.7666697596D-02 E2= -0.3179995349D-01
|
||
|
ANorm= 0.1029762312D+01
|
||
|
E2 = -0.2618921477D+00 EUMP2 = -0.76318637678933D+02
|
||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
E(PUHF)= -0.76056745531D+02 E(PMP2)= -0.76318637679D+02
|
||
|
Leave Link 804 at Wed Mar 27 02:24:19 2019, MaxMem= 33554432 cpu: 0.7
|
||
|
(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=3411002.
|
||
|
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= 1711 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= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
MP4(R+Q)= 0.77644672D-02
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 2.6695216D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.2582133653
|
||
|
E3= -0.40332730D-02 EROMP3= -0.76322670952D+02
|
||
|
E4(SDQ)= -0.21329267D-02 ROMP4(SDQ)= -0.76324803879D+02
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.25816095 E(Corr)= -76.314906485
|
||
|
NORM(A)= 0.10287741D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 1.6636919D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.2588353706
|
||
|
DE(Corr)= -0.26203541 E(CORR)= -76.318780943 Delta=-3.87D-03
|
||
|
NORM(A)= 0.10288552D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 1.4357090D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.2643789681
|
||
|
DE(Corr)= -0.26281138 E(CORR)= -76.319556909 Delta=-7.76D-04
|
||
|
NORM(A)= 0.10305414D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 6.0366050D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.2684243431
|
||
|
DE(Corr)= -0.26568284 E(CORR)= -76.322428373 Delta=-2.87D-03
|
||
|
NORM(A)= 0.10324414D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 1.2326663D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.2675450474
|
||
|
DE(Corr)= -0.26817678 E(CORR)= -76.324922308 Delta=-2.49D-03
|
||
|
NORM(A)= 0.10320406D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 4.1009993D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.2677631860
|
||
|
DE(Corr)= -0.26762418 E(CORR)= -76.324369712 Delta= 5.53D-04
|
||
|
NORM(A)= 0.10321503D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 2.1200969D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.2677631810
|
||
|
DE(Corr)= -0.26776421 E(CORR)= -76.324509745 Delta=-1.40D-04
|
||
|
NORM(A)= 0.10321513D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 5.4452984D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.2677640737
|
||
|
DE(Corr)= -0.26776401 E(CORR)= -76.324509544 Delta= 2.02D-07
|
||
|
NORM(A)= 0.10321517D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 2.5173720D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.2677639101
|
||
|
DE(Corr)= -0.26776383 E(CORR)= -76.324509362 Delta= 1.82D-07
|
||
|
NORM(A)= 0.10321520D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 6.0753006D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.2677639531
|
||
|
DE(Corr)= -0.26776390 E(CORR)= -76.324509428 Delta=-6.64D-08
|
||
|
NORM(A)= 0.10321521D+01
|
||
|
CI/CC converged in 10 iterations to DelEn=-6.64D-08 Conv= 1.00D-07 ErrA1= 6.08D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 4.77D-02
|
||
|
Time for triples= 56.81 seconds.
|
||
|
T4(CCSD)= -0.78869763D-02
|
||
|
T5(CCSD)= 0.19496438D-03
|
||
|
CCSD(T)= -0.76332201440D+02
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Wed Mar 27 02:32:33 2019, MaxMem= 33554432 cpu: 61.6
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Population analysis using the SCF density.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Orbital symmetries:
|
||
|
Occupied (A1) (A1) (B2) (A1) (B1)
|
||
|
Virtual (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1)
|
||
|
(A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A1)
|
||
|
(B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B1)
|
||
|
(B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2)
|
||
|
(B1) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (A2) (A1)
|
||
|
(B2) (B2) (A1)
|
||
|
The electronic state is 1-A1.
|
||
|
Alpha occ. eigenvalues -- -20.55599 -1.34376 -0.70561 -0.57838 -0.50435
|
||
|
Alpha virt. eigenvalues -- 0.14161 0.20377 0.54086 0.60227 0.66856
|
||
|
Alpha virt. eigenvalues -- 0.78722 0.79596 0.80563 0.86180 0.95136
|
||
|
Alpha virt. eigenvalues -- 1.13624 1.19658 1.52068 1.56051 2.03856
|
||
|
Alpha virt. eigenvalues -- 2.05882 2.06240 2.17146 2.23468 2.58348
|
||
|
Alpha virt. eigenvalues -- 2.96203 3.34837 3.48474 3.58505 3.65447
|
||
|
Alpha virt. eigenvalues -- 3.79557 3.87340 3.88557 3.96109 4.01670
|
||
|
Alpha virt. eigenvalues -- 4.07185 4.18760 4.30220 4.37239 4.58508
|
||
|
Alpha virt. eigenvalues -- 4.67993 4.85575 5.14623 5.24857 5.52263
|
||
|
Alpha virt. eigenvalues -- 6.04582 6.56271 6.90479 6.93346 7.00373
|
||
|
Alpha virt. eigenvalues -- 7.00968 7.03102 7.17329 7.22903 7.44766
|
||
|
Alpha virt. eigenvalues -- 7.78558 8.27394 12.79311
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
|
||
|
Eigenvalues -- -20.55599 -1.34376 -0.70561 -0.57838 -0.50435
|
||
|
1 1 O 1S 0.97686 -0.20110 0.00000 -0.06649 0.00000
|
||
|
2 2S -0.00819 0.48662 0.00000 0.17318 0.00000
|
||
|
3 3S 0.04349 0.13229 0.00000 0.05385 0.00000
|
||
|
4 4S 0.00119 0.28455 0.00000 0.27823 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.35720
|
||
|
6 5PY 0.00000 0.00000 0.28240 0.00000 0.00000
|
||
|
7 5PZ -0.00190 -0.04424 0.00000 0.31216 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.44443
|
||
|
9 6PY 0.00000 0.00000 0.34070 0.00000 0.00000
|
||
|
10 6PZ 0.00151 -0.06370 0.00000 0.38169 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.37575
|
||
|
12 7PY 0.00000 0.00000 0.16102 0.00000 0.00000
|
||
|
13 7PZ 0.00015 -0.01242 0.00000 0.27594 0.00000
|
||
|
14 8D 0 0.00002 0.00107 0.00000 -0.00559 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00521
|
||
|
16 8D-1 0.00000 0.00000 -0.01310 0.00000 0.00000
|
||
|
17 8D+2 -0.00004 -0.00375 0.00000 0.00325 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 -0.00018 0.00304 0.00000 -0.01828 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01810
|
||
|
21 9D-1 0.00000 0.00000 -0.02277 0.00000 0.00000
|
||
|
22 9D+2 0.00050 -0.00753 0.00000 0.00576 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 -0.00001 0.00083 0.00000 0.00076 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00161
|
||
|
26 10F-1 0.00000 0.00000 0.00030 0.00000 0.00000
|
||
|
27 10F+2 -0.00010 0.00285 0.00000 -0.00312 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00398
|
||
|
30 10F-3 0.00000 0.00000 -0.00332 0.00000 0.00000
|
||
|
31 2 H 1S 0.00050 0.08867 0.14122 -0.08652 0.00000
|
||
|
32 2S 0.00102 0.07293 0.21928 -0.14047 0.00000
|
||
|
33 3S -0.00025 0.00630 0.06256 -0.02670 0.00000
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00994
|
||
|
35 4PY -0.00024 -0.01036 -0.00919 0.00948 0.00000
|
||
|
36 4PZ 0.00014 0.00744 0.01275 0.00055 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.03120
|
||
|
38 5PY -0.00045 -0.00986 -0.01915 0.02165 0.00000
|
||
|
39 5PZ 0.00031 0.00507 0.02392 0.01198 0.00000
|
||
|
40 6D 0 -0.00006 -0.00003 0.00207 0.00216 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00288
|
||
|
42 6D-1 0.00011 -0.00194 -0.00566 0.00077 0.00000
|
||
|
43 6D+2 0.00001 -0.00134 -0.00304 0.00327 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00413
|
||
|
45 3 H 1S 0.00050 0.08867 -0.14122 -0.08652 0.00000
|
||
|
46 2S 0.00102 0.07293 -0.21928 -0.14047 0.00000
|
||
|
47 3S -0.00025 0.00630 -0.06256 -0.02670 0.00000
|
||
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00994
|
||
|
49 4PY 0.00024 0.01036 -0.00919 -0.00948 0.00000
|
||
|
50 4PZ 0.00014 0.00744 -0.01275 0.00055 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.03120
|
||
|
52 5PY 0.00045 0.00986 -0.01915 -0.02165 0.00000
|
||
|
53 5PZ 0.00031 0.00507 -0.02392 0.01198 0.00000
|
||
|
54 6D 0 -0.00006 -0.00003 -0.00207 0.00216 0.00000
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00288
|
||
|
56 6D-1 -0.00011 0.00194 -0.00566 -0.00077 0.00000
|
||
|
57 6D+2 0.00001 -0.00134 0.00304 0.00327 0.00000
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00413
|
||
|
6 7 8 9 10
|
||
|
(A1)--V (B2)--V (B2)--V (A1)--V (A1)--V
|
||
|
Eigenvalues -- 0.14161 0.20377 0.54086 0.60227 0.66856
|
||
|
1 1 O 1S -0.06939 0.00000 0.00000 0.05312 0.00448
|
||
|
2 2S 0.09852 0.00000 0.00000 -0.19354 0.07053
|
||
|
3 3S 0.03830 0.00000 0.00000 -0.02938 -0.04202
|
||
|
4 4S 1.53062 0.00000 0.00000 -0.69566 4.57354
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 -0.13684 -0.10699 0.00000 0.00000
|
||
|
7 5PZ -0.08054 0.00000 0.00000 0.09717 0.24627
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 -0.20190 -0.27473 0.00000 0.00000
|
||
|
10 6PZ -0.19419 0.00000 0.00000 0.16076 0.10770
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 -0.83460 -1.22350 0.00000 0.00000
|
||
|
13 7PZ -0.46038 0.00000 0.00000 0.66418 -2.66889
|
||
|
14 8D 0 0.00102 0.00000 0.00000 -0.00565 -0.01622
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 -0.00296 -0.02732 0.00000 0.00000
|
||
|
17 8D+2 0.00239 0.00000 0.00000 -0.01953 0.02281
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00954 0.00000 0.00000 0.00828 0.08974
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.05970 0.13719 0.00000 0.00000
|
||
|
22 9D+2 -0.05035 0.00000 0.00000 0.03214 -0.27746
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00413 0.00000 0.00000 -0.00894 0.01112
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 -0.00090 -0.01497 0.00000 0.00000
|
||
|
27 10F+2 0.00855 0.00000 0.00000 -0.01659 0.03153
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00278 0.01543 0.00000 0.00000
|
||
|
31 2 H 1S -0.02744 0.01791 0.09893 0.08077 0.03394
|
||
|
32 2S -0.27506 0.13339 1.53680 1.42225 -2.28265
|
||
|
33 3S -0.91806 1.76149 -0.60588 -0.59073 -0.46194
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 4PY -0.00576 0.01193 -0.04650 -0.03036 0.02343
|
||
|
36 4PZ 0.00179 -0.01066 0.02980 0.01694 -0.01260
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 5PY 0.14032 -0.13260 -0.03907 0.20680 0.93601
|
||
|
39 5PZ -0.10976 0.10699 -0.02424 0.05546 -0.62298
|
||
|
40 6D 0 -0.00407 -0.00052 -0.00424 0.01218 0.00276
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6D-1 0.01747 -0.00944 -0.02941 -0.00889 0.06461
|
||
|
43 6D+2 0.00822 -0.00892 -0.01438 -0.00891 0.05130
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 3 H 1S -0.02744 -0.01791 -0.09893 0.08077 0.03394
|
||
|
46 2S -0.27506 -0.13339 -1.53680 1.42225 -2.28265
|
||
|
47 3S -0.91806 -1.76149 0.60588 -0.59073 -0.46194
|
||
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 4PY 0.00576 0.01193 -0.04650 0.03036 -0.02343
|
||
|
50 4PZ 0.00179 0.01066 -0.02980 0.01694 -0.01260
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY -0.14032 -0.13260 -0.03907 -0.20680 -0.93601
|
||
|
53 5PZ -0.10976 -0.10699 0.02424 0.05546 -0.62298
|
||
|
54 6D 0 -0.00407 0.00052 0.00424 0.01218 0.00276
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6D-1 -0.01747 -0.00944 -0.02941 0.00889 -0.06461
|
||
|
57 6D+2 0.00822 0.00892 0.01438 -0.00891 0.05130
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
(B1)--V (A1)--V (B2)--V (A2)--V (B1)--V
|
||
|
Eigenvalues -- 0.78722 0.79596 0.80563 0.86180 0.95136
|
||
|
1 1 O 1S 0.00000 0.02835 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 -0.11165 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 -0.01896 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 -0.66775 0.00000 0.00000 0.00000
|
||
|
5 5PX -0.25883 0.00000 0.00000 0.00000 0.02209
|
||
|
6 5PY 0.00000 0.00000 -0.27658 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.05343 0.00000 0.00000 0.00000
|
||
|
8 6PX -0.77337 0.00000 0.00000 0.00000 0.04883
|
||
|
9 6PY 0.00000 0.00000 0.01364 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.14981 0.00000 0.00000 0.00000
|
||
|
11 7PX 1.16236 0.00000 0.00000 0.00000 1.14204
|
||
|
12 7PY 0.00000 0.00000 2.95486 0.00000 0.00000
|
||
|
13 7PZ 0.00000 1.31625 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.03669 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00849 0.00000 0.00000 0.00000 0.02432
|
||
|
16 8D-1 0.00000 0.00000 0.02614 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00930 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.02705 0.00000
|
||
|
19 9D 0 0.00000 -0.13952 0.00000 0.00000 0.00000
|
||
|
20 9D+1 -0.03546 0.00000 0.00000 0.00000 -0.00390
|
||
|
21 9D-1 0.00000 0.00000 -0.45926 0.00000 0.00000
|
||
|
22 9D+2 0.00000 -0.06375 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 -0.02805 0.00000
|
||
|
24 10F 0 0.00000 0.01595 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00286 0.00000 0.00000 0.00000 0.00587
|
||
|
26 10F-1 0.00000 0.00000 0.02711 0.00000 0.00000
|
||
|
27 10F+2 0.00000 -0.00225 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.01606 0.00000
|
||
|
29 10F+3 -0.00631 0.00000 0.00000 0.00000 -0.01807
|
||
|
30 10F-3 0.00000 0.00000 -0.02115 0.00000 0.00000
|
||
|
31 2 H 1S 0.00000 -0.00915 0.03108 0.00000 0.00000
|
||
|
32 2S 0.00000 0.94195 -1.63675 0.00000 0.00000
|
||
|
33 3S 0.00000 -0.24944 -1.46560 0.00000 0.00000
|
||
|
34 4PX -0.01327 0.00000 0.00000 -0.06044 0.07239
|
||
|
35 4PY 0.00000 0.02190 0.04147 0.00000 0.00000
|
||
|
36 4PZ 0.00000 0.03805 -0.03380 0.00000 0.00000
|
||
|
37 5PX 0.02025 0.00000 0.00000 0.84648 -1.00179
|
||
|
38 5PY 0.00000 -0.53989 0.91791 0.00000 0.00000
|
||
|
39 5PZ 0.00000 -0.67539 -0.75676 0.00000 0.00000
|
||
|
40 6D 0 0.00000 -0.04223 -0.00290 0.00000 0.00000
|
||
|
41 6D+1 -0.01418 0.00000 0.00000 0.02478 -0.00337
|
||
|
42 6D-1 0.00000 0.02350 0.09187 0.00000 0.00000
|
||
|
43 6D+2 0.00000 -0.03035 0.06035 0.00000 0.00000
|
||
|
44 6D-2 0.01925 0.00000 0.00000 -0.01211 0.03994
|
||
|
45 3 H 1S 0.00000 -0.00915 -0.03108 0.00000 0.00000
|
||
|
46 2S 0.00000 0.94195 1.63675 0.00000 0.00000
|
||
|
47 3S 0.00000 -0.24944 1.46560 0.00000 0.00000
|
||
|
48 4PX -0.01327 0.00000 0.00000 0.06044 0.07239
|
||
|
49 4PY 0.00000 -0.02190 0.04147 0.00000 0.00000
|
||
|
50 4PZ 0.00000 0.03805 0.03380 0.00000 0.00000
|
||
|
51 5PX 0.02025 0.00000 0.00000 -0.84648 -1.00179
|
||
|
52 5PY 0.00000 0.53989 0.91791 0.00000 0.00000
|
||
|
53 5PZ 0.00000 -0.67539 0.75676 0.00000 0.00000
|
||
|
54 6D 0 0.00000 -0.04223 0.00290 0.00000 0.00000
|
||
|
55 6D+1 -0.01418 0.00000 0.00000 -0.02478 -0.00337
|
||
|
56 6D-1 0.00000 -0.02350 0.09187 0.00000 0.00000
|
||
|
57 6D+2 0.00000 -0.03035 -0.06035 0.00000 0.00000
|
||
|
58 6D-2 -0.01925 0.00000 0.00000 -0.01211 -0.03994
|
||
|
16 17 18 19 20
|
||
|
(A1)--V (B2)--V (B2)--V (A1)--V (B1)--V
|
||
|
Eigenvalues -- 1.13624 1.19658 1.52068 1.56051 2.03856
|
||
|
1 1 O 1S 0.05885 0.00000 0.00000 -0.02891 0.00000
|
||
|
2 2S -0.82368 0.00000 0.00000 0.88201 0.00000
|
||
|
3 3S -0.26781 0.00000 0.00000 0.25058 0.00000
|
||
|
4 4S 6.99146 0.00000 0.00000 1.92850 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00737
|
||
|
6 5PY 0.00000 0.02605 0.19615 0.00000 0.00000
|
||
|
7 5PZ -0.05111 0.00000 0.00000 -0.18282 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.04636
|
||
|
9 6PY 0.00000 0.16504 1.21702 0.00000 0.00000
|
||
|
10 6PZ -1.04800 0.00000 0.00000 -0.62567 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.70587
|
||
|
12 7PY 0.00000 1.62439 0.84023 0.00000 0.00000
|
||
|
13 7PZ -1.70614 0.00000 0.00000 -0.28611 0.00000
|
||
|
14 8D 0 0.00062 0.00000 0.00000 0.00218 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01446
|
||
|
16 8D-1 0.00000 0.00336 0.00017 0.00000 0.00000
|
||
|
17 8D+2 0.01153 0.00000 0.00000 0.00984 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 -0.03446 0.00000 0.00000 0.00564 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 1.16972
|
||
|
21 9D-1 0.00000 -0.07076 0.05855 0.00000 0.00000
|
||
|
22 9D+2 -0.28560 0.00000 0.00000 0.24659 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.04092 0.00000 0.00000 -0.02391 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.01369
|
||
|
26 10F-1 0.00000 -0.00449 -0.00625 0.00000 0.00000
|
||
|
27 10F+2 0.07786 0.00000 0.00000 -0.05165 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00209
|
||
|
30 10F-3 0.00000 -0.01173 0.00333 0.00000 0.00000
|
||
|
31 2 H 1S 0.02899 0.00920 -0.13694 -0.10960 0.00000
|
||
|
32 2S -2.90491 -0.88716 -1.39402 -0.91448 0.00000
|
||
|
33 3S -0.60886 -0.06565 -0.75831 -0.28110 0.00000
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 -0.04133
|
||
|
35 4PY 0.07638 0.06923 -0.07247 -0.12834 0.00000
|
||
|
36 4PZ -0.07774 0.05901 0.05692 0.09996 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.67182
|
||
|
38 5PY 1.14684 -0.63076 1.45637 1.04727 0.00000
|
||
|
39 5PZ -0.74298 -1.04658 -1.06373 -0.82623 0.00000
|
||
|
40 6D 0 -0.04064 -0.01210 0.00783 -0.00223 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.07131
|
||
|
42 6D-1 0.15362 0.01125 0.08413 -0.03645 0.00000
|
||
|
43 6D+2 0.09937 0.00245 0.05256 -0.00817 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.02437
|
||
|
45 3 H 1S 0.02899 -0.00920 0.13694 -0.10960 0.00000
|
||
|
46 2S -2.90491 0.88716 1.39402 -0.91448 0.00000
|
||
|
47 3S -0.60886 0.06565 0.75831 -0.28110 0.00000
|
||
|
48 4PX 0.00000 0.00000 0.00000 0.00000 -0.04133
|
||
|
49 4PY -0.07638 0.06923 -0.07247 0.12834 0.00000
|
||
|
50 4PZ -0.07774 -0.05901 -0.05692 0.09996 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.67182
|
||
|
52 5PY -1.14684 -0.63076 1.45637 -1.04727 0.00000
|
||
|
53 5PZ -0.74298 1.04658 1.06373 -0.82623 0.00000
|
||
|
54 6D 0 -0.04064 0.01210 -0.00783 -0.00223 0.00000
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.07131
|
||
|
56 6D-1 -0.15362 0.01125 0.08413 0.03645 0.00000
|
||
|
57 6D+2 0.09937 -0.00245 -0.05256 -0.00817 0.00000
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 -0.02437
|
||
|
21 22 23 24 25
|
||
|
(B2)--V (A2)--V (A1)--V (A1)--V (A1)--V
|
||
|
Eigenvalues -- 2.05882 2.06240 2.17146 2.23468 2.58348
|
||
|
1 1 O 1S 0.00000 0.00000 0.01682 0.02123 -0.05590
|
||
|
2 2S 0.00000 0.00000 0.40790 0.28318 -0.38580
|
||
|
3 3S 0.00000 0.00000 0.05539 -0.03873 -0.01599
|
||
|
4 4S 0.00000 0.00000 2.46510 6.83729 -0.32426
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY -0.02039 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 -0.05720 -0.11654 -0.20755
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY -1.85262 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 -0.42047 -0.94362 0.31976
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY -2.76775 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 -0.30157 -2.74138 0.26783
|
||
|
14 8D 0 0.00000 0.00000 0.00887 -0.00188 0.00475
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.01239 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00346 0.00264 0.02170
|
||
|
18 8D-2 0.00000 -0.01487 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 -1.01682 0.89469 -0.21354
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 1.74159 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 -0.91786 -1.14910 -0.42481
|
||
|
23 9D-2 0.00000 1.23366 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.04335 0.02468 -0.04967
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 -0.11826 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.05882 0.08259 -0.11416
|
||
|
28 10F-2 0.00000 -0.02018 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.08643 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 H 1S -0.41922 0.00000 0.23464 0.23666 -0.93558
|
||
|
32 2S 4.51691 0.00000 -1.72170 -4.23754 1.31110
|
||
|
33 3S 0.25010 0.00000 -0.02030 -0.14604 -0.35427
|
||
|
34 4PX 0.00000 0.05664 0.00000 0.00000 0.00000
|
||
|
35 4PY -0.15777 0.00000 0.09993 0.05793 -0.10950
|
||
|
36 4PZ 0.16730 0.00000 0.04672 -0.06022 0.08866
|
||
|
37 5PX 0.00000 -0.60789 0.00000 0.00000 0.00000
|
||
|
38 5PY -1.76777 0.00000 0.25342 1.54219 -0.17825
|
||
|
39 5PZ 1.27647 0.00000 -1.01234 -0.75106 -0.02760
|
||
|
40 6D 0 -0.00284 0.00000 -0.04830 0.01230 0.03516
|
||
|
41 6D+1 0.00000 0.01363 0.00000 0.00000 0.00000
|
||
|
42 6D-1 -0.26751 0.00000 0.05776 0.11983 0.08209
|
||
|
43 6D+2 -0.15244 0.00000 0.00896 0.06739 -0.14884
|
||
|
44 6D-2 0.00000 0.05645 0.00000 0.00000 0.00000
|
||
|
45 3 H 1S 0.41922 0.00000 0.23464 0.23666 -0.93558
|
||
|
46 2S -4.51691 0.00000 -1.72170 -4.23754 1.31110
|
||
|
47 3S -0.25010 0.00000 -0.02030 -0.14604 -0.35427
|
||
|
48 4PX 0.00000 -0.05664 0.00000 0.00000 0.00000
|
||
|
49 4PY -0.15777 0.00000 -0.09993 -0.05793 0.10950
|
||
|
50 4PZ -0.16730 0.00000 0.04672 -0.06022 0.08866
|
||
|
51 5PX 0.00000 0.60789 0.00000 0.00000 0.00000
|
||
|
52 5PY -1.76777 0.00000 -0.25342 -1.54219 0.17825
|
||
|
53 5PZ -1.27647 0.00000 -1.01234 -0.75106 -0.02760
|
||
|
54 6D 0 0.00284 0.00000 -0.04830 0.01230 0.03516
|
||
|
55 6D+1 0.00000 -0.01363 0.00000 0.00000 0.00000
|
||
|
56 6D-1 -0.26751 0.00000 -0.05776 -0.11983 -0.08209
|
||
|
57 6D+2 0.15244 0.00000 0.00896 0.06739 -0.14884
|
||
|
58 6D-2 0.00000 0.05645 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
(B2)--V (B1)--V (A1)--V (A2)--V (B2)--V
|
||
|
Eigenvalues -- 2.96203 3.34837 3.48474 3.58505 3.65447
|
||
|
1 1 O 1S 0.00000 0.00000 0.00111 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.03977 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.01059 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.98732 0.00000 0.00000
|
||
|
5 5PX 0.00000 -0.08806 0.00000 0.00000 0.00000
|
||
|
6 5PY -0.31654 0.00000 0.00000 0.00000 -0.00678
|
||
|
7 5PZ 0.00000 0.00000 0.06848 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.05592 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.41916 0.00000 0.00000 0.00000 0.10632
|
||
|
10 6PZ 0.00000 0.00000 -0.02015 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.13386 0.00000 0.00000 0.00000
|
||
|
12 7PY -0.55361 0.00000 0.00000 0.00000 0.10842
|
||
|
13 7PZ 0.00000 0.00000 -0.33203 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.03533 0.00000 0.00000
|
||
|
15 8D+1 0.00000 -0.01946 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00035 0.00000 0.00000 0.00000 -0.05987
|
||
|
17 8D+2 0.00000 0.00000 0.02788 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.04770 0.00000
|
||
|
19 9D 0 0.00000 0.00000 -0.41967 0.00000 0.00000
|
||
|
20 9D+1 0.00000 -0.34522 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.69206 0.00000 0.00000 0.00000 -0.35704
|
||
|
22 9D+2 0.00000 0.00000 0.08850 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.09210 0.00000
|
||
|
24 10F 0 0.00000 0.00000 -0.03862 0.00000 0.00000
|
||
|
25 10F+1 0.00000 -0.08901 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.08523 0.00000 0.00000 0.00000 0.01946
|
||
|
27 10F+2 0.00000 0.00000 0.08851 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 -0.11423 0.00000
|
||
|
29 10F+3 0.00000 -0.08254 0.00000 0.00000 0.00000
|
||
|
30 10F-3 -0.09881 0.00000 0.00000 0.00000 -0.03951
|
||
|
31 2 H 1S 0.85871 0.00000 0.31413 0.00000 -0.32323
|
||
|
32 2S -0.60717 0.00000 -0.84110 0.00000 0.01859
|
||
|
33 3S 0.58027 0.00000 0.05024 0.00000 -0.21845
|
||
|
34 4PX 0.00000 0.20093 0.00000 0.46217 0.00000
|
||
|
35 4PY 0.15465 0.00000 0.07243 0.00000 -0.25661
|
||
|
36 4PZ -0.09259 0.00000 -0.07950 0.00000 0.03569
|
||
|
37 5PX 0.00000 -0.21020 0.00000 -0.29080 0.00000
|
||
|
38 5PY -0.07369 0.00000 0.13577 0.00000 0.34416
|
||
|
39 5PZ 0.01734 0.00000 -0.17722 0.00000 -0.09224
|
||
|
40 6D 0 0.12476 0.00000 0.11838 0.00000 0.49790
|
||
|
41 6D+1 0.00000 0.52316 0.00000 -0.43152 0.00000
|
||
|
42 6D-1 0.12148 0.00000 0.32009 0.00000 0.43115
|
||
|
43 6D+2 -0.13112 0.00000 -0.60512 0.00000 -0.15902
|
||
|
44 6D-2 0.00000 0.37869 0.00000 -0.38997 0.00000
|
||
|
45 3 H 1S -0.85871 0.00000 0.31413 0.00000 0.32323
|
||
|
46 2S 0.60717 0.00000 -0.84110 0.00000 -0.01859
|
||
|
47 3S -0.58027 0.00000 0.05024 0.00000 0.21845
|
||
|
48 4PX 0.00000 0.20093 0.00000 -0.46217 0.00000
|
||
|
49 4PY 0.15465 0.00000 -0.07243 0.00000 -0.25661
|
||
|
50 4PZ 0.09259 0.00000 -0.07950 0.00000 -0.03569
|
||
|
51 5PX 0.00000 -0.21020 0.00000 0.29080 0.00000
|
||
|
52 5PY -0.07369 0.00000 -0.13577 0.00000 0.34416
|
||
|
53 5PZ -0.01734 0.00000 -0.17722 0.00000 0.09224
|
||
|
54 6D 0 -0.12476 0.00000 0.11838 0.00000 -0.49790
|
||
|
55 6D+1 0.00000 0.52316 0.00000 0.43152 0.00000
|
||
|
56 6D-1 0.12148 0.00000 -0.32009 0.00000 0.43115
|
||
|
57 6D+2 0.13112 0.00000 -0.60512 0.00000 0.15902
|
||
|
58 6D-2 0.00000 -0.37869 0.00000 -0.38997 0.00000
|
||
|
31 32 33 34 35
|
||
|
(B1)--V (B2)--V (A1)--V (A2)--V (B1)--V
|
||
|
Eigenvalues -- 3.79557 3.87340 3.88557 3.96109 4.01670
|
||
|
1 1 O 1S 0.00000 0.00000 -0.01244 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.22642 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.08397 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 -0.19644 0.00000 0.00000
|
||
|
5 5PX 0.79358 0.00000 0.00000 0.00000 0.50134
|
||
|
6 5PY 0.00000 -0.09154 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 -0.00942 0.00000 0.00000
|
||
|
8 6PX -0.69416 0.00000 0.00000 0.00000 -0.14383
|
||
|
9 6PY 0.00000 0.10620 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 -0.11895 0.00000 0.00000
|
||
|
11 7PX 0.21700 0.00000 0.00000 0.00000 0.72649
|
||
|
12 7PY 0.00000 0.79663 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 -0.32027 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 -0.01469 0.00000 0.00000
|
||
|
15 8D+1 0.04158 0.00000 0.00000 0.00000 0.00516
|
||
|
16 8D-1 0.00000 0.02299 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00598 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.01719 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.32669 0.00000 0.00000
|
||
|
20 9D+1 -0.32656 0.00000 0.00000 0.00000 -0.40621
|
||
|
21 9D-1 0.00000 -0.40225 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.20936 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 -0.12964 0.00000
|
||
|
24 10F 0 0.00000 0.00000 -0.17434 0.00000 0.00000
|
||
|
25 10F+1 -0.08043 0.00000 0.00000 0.00000 0.07458
|
||
|
26 10F-1 0.00000 -0.15958 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 -0.04817 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 -0.17876 0.00000
|
||
|
29 10F+3 0.05025 0.00000 0.00000 0.00000 -0.12885
|
||
|
30 10F-3 0.00000 -0.06452 0.00000 0.00000 0.00000
|
||
|
31 2 H 1S 0.00000 -0.05995 0.02586 0.00000 0.00000
|
||
|
32 2S 0.00000 -0.56344 0.07566 0.00000 0.00000
|
||
|
33 3S 0.00000 -0.02792 0.05934 0.00000 0.00000
|
||
|
34 4PX -0.57076 0.00000 0.00000 0.70872 0.57356
|
||
|
35 4PY 0.00000 0.55779 -0.34234 0.00000 0.00000
|
||
|
36 4PZ 0.00000 0.59124 -0.58963 0.00000 0.00000
|
||
|
37 5PX 0.26152 0.00000 0.00000 -0.48672 -0.72108
|
||
|
38 5PY 0.00000 -0.30088 0.19182 0.00000 0.00000
|
||
|
39 5PZ 0.00000 -0.60446 0.64227 0.00000 0.00000
|
||
|
40 6D 0 0.00000 0.17951 0.50456 0.00000 0.00000
|
||
|
41 6D+1 0.03616 0.00000 0.00000 0.20246 -0.41552
|
||
|
42 6D-1 0.00000 -0.05030 -0.19985 0.00000 0.00000
|
||
|
43 6D+2 0.00000 0.02424 0.10333 0.00000 0.00000
|
||
|
44 6D-2 0.25842 0.00000 0.00000 0.43170 0.44321
|
||
|
45 3 H 1S 0.00000 0.05995 0.02586 0.00000 0.00000
|
||
|
46 2S 0.00000 0.56344 0.07566 0.00000 0.00000
|
||
|
47 3S 0.00000 0.02792 0.05934 0.00000 0.00000
|
||
|
48 4PX -0.57076 0.00000 0.00000 -0.70872 0.57356
|
||
|
49 4PY 0.00000 0.55779 0.34234 0.00000 0.00000
|
||
|
50 4PZ 0.00000 -0.59124 -0.58963 0.00000 0.00000
|
||
|
51 5PX 0.26152 0.00000 0.00000 0.48672 -0.72108
|
||
|
52 5PY 0.00000 -0.30088 -0.19182 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.60446 0.64227 0.00000 0.00000
|
||
|
54 6D 0 0.00000 -0.17951 0.50456 0.00000 0.00000
|
||
|
55 6D+1 0.03616 0.00000 0.00000 -0.20246 -0.41552
|
||
|
56 6D-1 0.00000 -0.05030 0.19985 0.00000 0.00000
|
||
|
57 6D+2 0.00000 -0.02424 0.10333 0.00000 0.00000
|
||
|
58 6D-2 -0.25842 0.00000 0.00000 0.43170 -0.44321
|
||
|
36 37 38 39 40
|
||
|
(B2)--V (A1)--V (A2)--V (A1)--V (B2)--V
|
||
|
Eigenvalues -- 4.07185 4.18760 4.30220 4.37239 4.58508
|
||
|
1 1 O 1S 0.00000 0.05230 0.00000 -0.10557 0.00000
|
||
|
2 2S 0.00000 0.60372 0.00000 -0.25492 0.00000
|
||
|
3 3S 0.00000 0.23511 0.00000 0.03783 0.00000
|
||
|
4 4S 0.00000 3.58801 0.00000 1.39541 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY -0.62082 0.00000 0.00000 0.00000 -0.52319
|
||
|
7 5PZ 0.00000 0.74786 0.00000 0.53634 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 1.61110 0.00000 0.00000 0.00000 0.33748
|
||
|
10 6PZ 0.00000 -1.45322 0.00000 -0.44398 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.64379 0.00000 0.00000 0.00000 -0.20688
|
||
|
13 7PZ 0.00000 -0.67136 0.00000 -0.04611 0.00000
|
||
|
14 8D 0 0.00000 0.03448 0.00000 0.08120 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 -0.16634 0.00000 0.00000 0.00000 -0.01118
|
||
|
17 8D+2 0.00000 -0.12433 0.00000 0.07646 0.00000
|
||
|
18 8D-2 0.00000 0.00000 -0.10406 0.00000 0.00000
|
||
|
19 9D 0 0.00000 -0.15539 0.00000 -0.74411 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.18993 0.00000 0.00000 0.00000 -0.20322
|
||
|
22 9D+2 0.00000 -0.20599 0.00000 -0.99443 0.00000
|
||
|
23 9D-2 0.00000 0.00000 1.05181 0.00000 0.00000
|
||
|
24 10F 0 0.00000 -0.03855 0.00000 -0.06174 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.03004 0.00000 0.00000 0.00000 0.02095
|
||
|
27 10F+2 0.00000 0.07916 0.00000 -0.13288 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.05709 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 -0.04745 0.00000 0.00000 0.00000 0.11944
|
||
|
31 2 H 1S 0.23817 0.09832 0.00000 -0.16025 0.11317
|
||
|
32 2S -1.58345 -1.95568 0.00000 -0.70761 -0.52761
|
||
|
33 3S -0.33072 -0.27954 0.00000 -0.00902 -0.04131
|
||
|
34 4PX 0.00000 0.00000 -0.04367 0.00000 0.00000
|
||
|
35 4PY -0.35556 -0.56320 0.00000 0.13414 -0.29858
|
||
|
36 4PZ 0.46194 0.17866 0.00000 -0.48954 -0.21007
|
||
|
37 5PX 0.00000 0.00000 -0.49476 0.00000 0.00000
|
||
|
38 5PY 1.10537 1.27722 0.00000 -0.10047 0.79434
|
||
|
39 5PZ -1.08092 -0.92477 0.00000 -0.27198 0.29046
|
||
|
40 6D 0 -0.33877 -0.06334 0.00000 -0.62864 0.49957
|
||
|
41 6D+1 0.00000 0.00000 -0.71364 0.00000 0.00000
|
||
|
42 6D-1 0.38785 0.43787 0.00000 -0.15582 -0.42718
|
||
|
43 6D+2 0.30985 0.16193 0.00000 -0.25135 0.44849
|
||
|
44 6D-2 0.00000 0.00000 0.58940 0.00000 0.00000
|
||
|
45 3 H 1S -0.23817 0.09832 0.00000 -0.16025 -0.11317
|
||
|
46 2S 1.58345 -1.95568 0.00000 -0.70761 0.52761
|
||
|
47 3S 0.33072 -0.27954 0.00000 -0.00902 0.04131
|
||
|
48 4PX 0.00000 0.00000 0.04367 0.00000 0.00000
|
||
|
49 4PY -0.35556 0.56320 0.00000 -0.13414 -0.29858
|
||
|
50 4PZ -0.46194 0.17866 0.00000 -0.48954 0.21007
|
||
|
51 5PX 0.00000 0.00000 0.49476 0.00000 0.00000
|
||
|
52 5PY 1.10537 -1.27722 0.00000 0.10047 0.79434
|
||
|
53 5PZ 1.08092 -0.92477 0.00000 -0.27198 -0.29046
|
||
|
54 6D 0 0.33877 -0.06334 0.00000 -0.62864 -0.49957
|
||
|
55 6D+1 0.00000 0.00000 0.71364 0.00000 0.00000
|
||
|
56 6D-1 0.38785 -0.43787 0.00000 0.15582 -0.42718
|
||
|
57 6D+2 -0.30985 0.16193 0.00000 -0.25135 -0.44849
|
||
|
58 6D-2 0.00000 0.00000 0.58940 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
(B1)--V (B2)--V (A1)--V (A1)--V (B2)--V
|
||
|
Eigenvalues -- 4.67993 4.85575 5.14623 5.24857 5.52263
|
||
|
1 1 O 1S 0.00000 0.00000 -0.12993 -0.20127 0.00000
|
||
|
2 2S 0.00000 0.00000 1.08605 0.36151 0.00000
|
||
|
3 3S 0.00000 0.00000 0.71061 0.54947 0.00000
|
||
|
4 4S 0.00000 0.00000 3.12557 3.63660 0.00000
|
||
|
5 5PX -0.77129 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 -0.22446 0.00000 0.00000 -0.74653
|
||
|
7 5PZ 0.00000 0.00000 -0.39060 0.67019 0.00000
|
||
|
8 6PX 1.45382 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 -2.04995 0.00000 0.00000 2.53827
|
||
|
10 6PZ 0.00000 0.00000 -0.78346 -2.25809 0.00000
|
||
|
11 7PX -0.13388 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 -1.39163 0.00000 0.00000 0.93677
|
||
|
13 7PZ 0.00000 0.00000 -0.83086 -0.98102 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.03360 -0.07116 0.00000
|
||
|
15 8D+1 0.08256 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 -0.21812 0.00000 0.00000 0.18367
|
||
|
17 8D+2 0.00000 0.00000 0.16331 0.07788 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 -0.34619 0.79403 0.00000
|
||
|
20 9D+1 -0.63802 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 1.19704 0.00000 0.00000 -1.18949
|
||
|
22 9D+2 0.00000 0.00000 -0.87632 -0.26839 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 -0.08497 0.35813 0.00000
|
||
|
25 10F+1 -0.17956 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 -0.18486 0.00000 0.00000 -0.18952
|
||
|
27 10F+2 0.00000 0.00000 0.42449 -0.12513 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.22533 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.20984 0.00000 0.00000 0.53918
|
||
|
31 2 H 1S 0.00000 0.00223 -0.03717 -0.16351 -0.28959
|
||
|
32 2S 0.00000 3.09003 -2.19745 -2.20231 -2.11571
|
||
|
33 3S 0.00000 0.23459 -0.09813 -0.10666 -0.01806
|
||
|
34 4PX -0.19454 0.00000 0.00000 0.00000 0.00000
|
||
|
35 4PY 0.00000 -0.39573 0.24067 0.62681 0.45370
|
||
|
36 4PZ 0.00000 0.36578 -0.48991 -0.16232 -0.35027
|
||
|
37 5PX -0.27056 0.00000 0.00000 0.00000 0.00000
|
||
|
38 5PY 0.00000 -1.60135 0.82469 0.88060 0.74567
|
||
|
39 5PZ 0.00000 0.92827 -0.78007 -0.34067 -0.76859
|
||
|
40 6D 0 0.00000 -0.06577 -0.33926 0.46645 -0.08408
|
||
|
41 6D+1 -0.33193 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6D-1 0.00000 -0.72876 0.77825 0.31577 0.44450
|
||
|
43 6D+2 0.00000 -0.86268 0.39937 0.33545 -0.06921
|
||
|
44 6D-2 0.57293 0.00000 0.00000 0.00000 0.00000
|
||
|
45 3 H 1S 0.00000 -0.00223 -0.03717 -0.16351 0.28959
|
||
|
46 2S 0.00000 -3.09003 -2.19745 -2.20231 2.11571
|
||
|
47 3S 0.00000 -0.23459 -0.09813 -0.10666 0.01806
|
||
|
48 4PX -0.19454 0.00000 0.00000 0.00000 0.00000
|
||
|
49 4PY 0.00000 -0.39573 -0.24067 -0.62681 0.45370
|
||
|
50 4PZ 0.00000 -0.36578 -0.48991 -0.16232 0.35027
|
||
|
51 5PX -0.27056 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 -1.60135 -0.82469 -0.88060 0.74567
|
||
|
53 5PZ 0.00000 -0.92827 -0.78007 -0.34067 0.76859
|
||
|
54 6D 0 0.00000 0.06577 -0.33926 0.46645 0.08408
|
||
|
55 6D+1 -0.33193 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6D-1 0.00000 -0.72876 -0.77825 -0.31577 0.44450
|
||
|
57 6D+2 0.00000 0.86268 0.39937 0.33545 0.06921
|
||
|
58 6D-2 -0.57293 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
(B1)--V (A1)--V (B1)--V (A2)--V (B1)--V
|
||
|
Eigenvalues -- 6.04582 6.56271 6.90479 6.93346 7.00373
|
||
|
1 1 O 1S 0.00000 0.19620 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.62027 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 -0.19341 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.36945 0.00000 0.00000 0.00000
|
||
|
5 5PX -0.04942 0.00000 0.26136 0.00000 0.26001
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 -0.42590 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.12112 0.00000 -0.73077 0.00000 -0.76126
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.83034 0.00000 0.00000 0.00000
|
||
|
11 7PX -0.01971 0.00000 0.01408 0.00000 -0.32880
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 -0.07894 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 -0.26597 0.00000 0.00000 0.00000
|
||
|
15 8D+1 -0.15016 0.00000 0.81938 0.00000 -0.85011
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.17722 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 1.14922 0.00000
|
||
|
19 9D 0 0.00000 -0.73535 0.00000 0.00000 0.00000
|
||
|
20 9D+1 -0.10997 0.00000 0.00399 0.00000 1.09736
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 -0.28526 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 -0.48603 0.00000
|
||
|
24 10F 0 0.00000 0.61612 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.94380 0.00000 -0.17603 0.00000 -0.42662
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 -0.66191 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 -0.24571 0.00000
|
||
|
29 10F+3 0.41860 0.00000 0.77679 0.00000 0.77078
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 H 1S 0.00000 0.42136 0.00000 0.00000 0.00000
|
||
|
32 2S 0.00000 -0.52999 0.00000 0.00000 0.00000
|
||
|
33 3S 0.00000 -0.00956 0.00000 0.00000 0.00000
|
||
|
34 4PX -0.05853 0.00000 0.33767 -0.11982 0.31908
|
||
|
35 4PY 0.00000 -0.55066 0.00000 0.00000 0.00000
|
||
|
36 4PZ 0.00000 -0.10337 0.00000 0.00000 0.00000
|
||
|
37 5PX 0.00141 0.00000 0.08392 0.10549 0.41074
|
||
|
38 5PY 0.00000 0.25889 0.00000 0.00000 0.00000
|
||
|
39 5PZ 0.00000 -0.48173 0.00000 0.00000 0.00000
|
||
|
40 6D 0 0.00000 -0.39694 0.00000 0.00000 0.00000
|
||
|
41 6D+1 0.21091 0.00000 0.36351 -0.08520 0.24784
|
||
|
42 6D-1 0.00000 0.34794 0.00000 0.00000 0.00000
|
||
|
43 6D+2 0.00000 -0.26316 0.00000 0.00000 0.00000
|
||
|
44 6D-2 0.25848 0.00000 -0.34893 0.18651 -0.44791
|
||
|
45 3 H 1S 0.00000 0.42136 0.00000 0.00000 0.00000
|
||
|
46 2S 0.00000 -0.52999 0.00000 0.00000 0.00000
|
||
|
47 3S 0.00000 -0.00956 0.00000 0.00000 0.00000
|
||
|
48 4PX -0.05853 0.00000 0.33767 0.11982 0.31908
|
||
|
49 4PY 0.00000 0.55066 0.00000 0.00000 0.00000
|
||
|
50 4PZ 0.00000 -0.10337 0.00000 0.00000 0.00000
|
||
|
51 5PX 0.00141 0.00000 0.08392 -0.10549 0.41074
|
||
|
52 5PY 0.00000 -0.25889 0.00000 0.00000 0.00000
|
||
|
53 5PZ 0.00000 -0.48173 0.00000 0.00000 0.00000
|
||
|
54 6D 0 0.00000 -0.39694 0.00000 0.00000 0.00000
|
||
|
55 6D+1 0.21091 0.00000 0.36351 0.08520 0.24784
|
||
|
56 6D-1 0.00000 -0.34794 0.00000 0.00000 0.00000
|
||
|
57 6D+2 0.00000 -0.26316 0.00000 0.00000 0.00000
|
||
|
58 6D-2 -0.25848 0.00000 0.34893 0.18651 0.44791
|
||
|
51 52 53 54 55
|
||
|
(A1)--V (B2)--V (A1)--V (A2)--V (A1)--V
|
||
|
Eigenvalues -- 7.00968 7.03102 7.17329 7.22903 7.44766
|
||
|
1 1 O 1S 0.27009 0.00000 0.22697 0.00000 -0.05602
|
||
|
2 2S 0.68910 0.00000 0.46292 0.00000 -0.54510
|
||
|
3 3S -0.40892 0.00000 -0.46255 0.00000 -0.16957
|
||
|
4 4S -0.23071 0.00000 1.17353 0.00000 1.21589
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 -0.61920 0.00000 0.00000 0.00000
|
||
|
7 5PZ -0.03250 0.00000 0.22366 0.00000 0.18939
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 1.70982 0.00000 0.00000 0.00000
|
||
|
10 6PZ -0.01779 0.00000 -0.61887 0.00000 0.01357
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.59983 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.13313 0.00000 -0.73600 0.00000 -0.33574
|
||
|
14 8D 0 0.79271 0.00000 -0.87430 0.00000 0.06090
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.24647 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.51329 0.00000 0.45976 0.00000 0.97257
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.31919 0.00000
|
||
|
19 9D 0 -0.29638 0.00000 1.21076 0.00000 -0.40212
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 -0.80373 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.05377 0.00000 0.04282 0.00000 -1.13380
|
||
|
23 9D-2 0.00000 0.00000 0.00000 -1.13322 0.00000
|
||
|
24 10F 0 -0.40320 0.00000 -0.67033 0.00000 0.51331
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 -0.55086 0.00000 0.00000 0.00000
|
||
|
27 10F+2 -0.54851 0.00000 -0.20122 0.00000 0.61014
|
||
|
28 10F-2 0.00000 0.00000 0.00000 1.26759 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 -0.95526 0.00000 0.00000 0.00000
|
||
|
31 2 H 1S 0.35317 -0.55019 0.15740 0.00000 -0.47480
|
||
|
32 2S -0.18773 -0.76985 -0.90951 0.00000 -0.26076
|
||
|
33 3S 0.03086 -0.00160 0.01070 0.00000 -0.08775
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.49162 0.00000
|
||
|
35 4PY -0.16005 0.20142 0.09869 0.00000 -0.05086
|
||
|
36 4PZ 0.32994 -0.53121 0.34554 0.00000 -0.26826
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.34390 0.00000
|
||
|
38 5PY 0.16332 -0.00380 0.49768 0.00000 -0.14046
|
||
|
39 5PZ -0.28387 -0.34609 0.02182 0.00000 -0.07248
|
||
|
40 6D 0 0.16064 -0.50296 0.25902 0.00000 -0.19520
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.44051 0.00000
|
||
|
42 6D-1 -0.00412 0.09216 -0.16277 0.00000 -0.21103
|
||
|
43 6D+2 0.14825 -0.22148 0.24693 0.00000 -0.26403
|
||
|
44 6D-2 0.00000 0.00000 0.00000 -0.51299 0.00000
|
||
|
45 3 H 1S 0.35317 0.55019 0.15740 0.00000 -0.47480
|
||
|
46 2S -0.18773 0.76985 -0.90951 0.00000 -0.26076
|
||
|
47 3S 0.03086 0.00160 0.01070 0.00000 -0.08775
|
||
|
48 4PX 0.00000 0.00000 0.00000 -0.49162 0.00000
|
||
|
49 4PY 0.16005 0.20142 -0.09869 0.00000 0.05086
|
||
|
50 4PZ 0.32994 0.53121 0.34554 0.00000 -0.26826
|
||
|
51 5PX 0.00000 0.00000 0.00000 -0.34390 0.00000
|
||
|
52 5PY -0.16332 -0.00380 -0.49768 0.00000 0.14046
|
||
|
53 5PZ -0.28387 0.34609 0.02182 0.00000 -0.07248
|
||
|
54 6D 0 0.16064 0.50296 0.25902 0.00000 -0.19520
|
||
|
55 6D+1 0.00000 0.00000 0.00000 -0.44051 0.00000
|
||
|
56 6D-1 0.00412 0.09216 0.16277 0.00000 0.21103
|
||
|
57 6D+2 0.14825 0.22148 0.24693 0.00000 -0.26403
|
||
|
58 6D-2 0.00000 0.00000 0.00000 -0.51299 0.00000
|
||
|
56 57 58
|
||
|
(B2)--V (B2)--V (A1)--V
|
||
|
Eigenvalues -- 7.78558 8.27394 12.79311
|
||
|
1 1 O 1S 0.00000 0.00000 1.52089
|
||
|
2 2S 0.00000 0.00000 5.58610
|
||
|
3 3S 0.00000 0.00000 -2.64436
|
||
|
4 4S 0.00000 0.00000 3.54762
|
||
|
5 5PX 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.48839 -0.38604 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.35706
|
||
|
8 6PX 0.00000 0.00000 0.00000
|
||
|
9 6PY -1.09306 2.68005 0.00000
|
||
|
10 6PZ 0.00000 0.00000 -2.66886
|
||
|
11 7PX 0.00000 0.00000 0.00000
|
||
|
12 7PY -0.71432 0.57094 0.00000
|
||
|
13 7PZ 0.00000 0.00000 -1.12392
|
||
|
14 8D 0 0.00000 0.00000 0.06779
|
||
|
15 8D+1 0.00000 0.00000 0.00000
|
||
|
16 8D-1 -0.64375 -1.08886 0.00000
|
||
|
17 8D+2 0.00000 0.00000 -0.25610
|
||
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 -0.08512
|
||
|
20 9D+1 0.00000 0.00000 0.00000
|
||
|
21 9D-1 1.70496 -0.84267 0.00000
|
||
|
22 9D+2 0.00000 0.00000 -1.17385
|
||
|
23 9D-2 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.40087
|
||
|
25 10F+1 0.00000 0.00000 0.00000
|
||
|
26 10F-1 -1.15187 0.56625 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.68475
|
||
|
28 10F-2 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.17439 -0.30826 0.00000
|
||
|
31 2 H 1S 0.88336 -0.49617 -0.52131
|
||
|
32 2S 0.78050 -2.09633 -3.54706
|
||
|
33 3S 0.05753 0.08267 0.09684
|
||
|
34 4PX 0.00000 0.00000 0.00000
|
||
|
35 4PY -0.62491 0.85744 0.80118
|
||
|
36 4PZ 0.10450 -0.59896 -0.75667
|
||
|
37 5PX 0.00000 0.00000 0.00000
|
||
|
38 5PY -0.15717 0.89061 1.37102
|
||
|
39 5PZ 0.06690 -0.60167 -1.16936
|
||
|
40 6D 0 -0.34151 0.02972 -0.15826
|
||
|
41 6D+1 0.00000 0.00000 0.00000
|
||
|
42 6D-1 0.12515 0.55241 0.79811
|
||
|
43 6D+2 -0.03625 0.47234 0.40395
|
||
|
44 6D-2 0.00000 0.00000 0.00000
|
||
|
45 3 H 1S -0.88336 0.49617 -0.52131
|
||
|
46 2S -0.78050 2.09633 -3.54706
|
||
|
47 3S -0.05753 -0.08267 0.09684
|
||
|
48 4PX 0.00000 0.00000 0.00000
|
||
|
49 4PY -0.62491 0.85744 -0.80118
|
||
|
50 4PZ -0.10450 0.59896 -0.75667
|
||
|
51 5PX 0.00000 0.00000 0.00000
|
||
|
52 5PY -0.15717 0.89061 -1.37102
|
||
|
53 5PZ -0.06690 0.60167 -1.16936
|
||
|
54 6D 0 0.34151 -0.02972 -0.15826
|
||
|
55 6D+1 0.00000 0.00000 0.00000
|
||
|
56 6D-1 0.12515 0.55241 -0.79811
|
||
|
57 6D+2 0.03625 -0.47234 0.40395
|
||
|
58 6D-2 0.00000 0.00000 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 O 1S 0.99911
|
||
|
2 2S -0.11738 0.26686
|
||
|
3 3S 0.01230 0.07334 0.02229
|
||
|
4 4S -0.07456 0.18664 0.05268 0.15838
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.12759
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ -0.01371 0.03255 0.01088 0.07426 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.15875
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ -0.01109 0.03509 0.01219 0.08807 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.13422
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ -0.01570 0.04174 0.01322 0.07324 0.00000
|
||
|
14 8D 0 0.00018 -0.00045 -0.00016 -0.00125 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00186
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00050 -0.00126 -0.00032 -0.00016 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00043 -0.00168 -0.00059 -0.00422 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00646
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00162 -0.00267 -0.00066 -0.00054 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 -0.00023 0.00054 0.00015 0.00045 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00058
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 -0.00047 0.00085 0.00020 -0.00006 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00142
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 H 1S -0.01159 0.02816 0.00709 0.00116 0.00000
|
||
|
32 2S -0.00433 0.01115 0.00213 -0.01833 0.00000
|
||
|
33 3S 0.00026 -0.00156 -0.00062 -0.00564 0.00000
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00355
|
||
|
35 4PY 0.00121 -0.00340 -0.00087 -0.00031 0.00000
|
||
|
36 4PZ -0.00140 0.00371 0.00102 0.00227 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.01114
|
||
|
38 5PY 0.00010 -0.00104 -0.00016 0.00322 0.00000
|
||
|
39 5PZ -0.00151 0.00454 0.00133 0.00478 0.00000
|
||
|
40 6D 0 -0.00019 0.00036 0.00011 0.00059 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00103
|
||
|
42 6D-1 0.00045 -0.00081 -0.00021 -0.00034 0.00000
|
||
|
43 6D+2 0.00006 -0.00009 0.00000 0.00053 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00147
|
||
|
45 3 H 1S -0.01159 0.02816 0.00709 0.00116 0.00000
|
||
|
46 2S -0.00433 0.01115 0.00213 -0.01833 0.00000
|
||
|
47 3S 0.00026 -0.00156 -0.00062 -0.00564 0.00000
|
||
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00355
|
||
|
49 4PY -0.00121 0.00340 0.00087 0.00031 0.00000
|
||
|
50 4PZ -0.00140 0.00371 0.00102 0.00227 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.01114
|
||
|
52 5PY -0.00010 0.00104 0.00016 -0.00322 0.00000
|
||
|
53 5PZ -0.00151 0.00454 0.00133 0.00478 0.00000
|
||
|
54 6D 0 -0.00019 0.00036 0.00011 0.00059 0.00000
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00103
|
||
|
56 6D-1 -0.00045 0.00081 0.00021 0.00034 0.00000
|
||
|
57 6D+2 0.00006 -0.00009 0.00000 0.00053 0.00000
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00147
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.07975
|
||
|
7 5PZ 0.00000 0.09940
|
||
|
8 6PX 0.00000 0.00000 0.19751
|
||
|
9 6PY 0.09621 0.00000 0.00000 0.11607
|
||
|
10 6PZ 0.00000 0.12196 0.00000 0.00000 0.14974
|
||
|
11 7PX 0.00000 0.00000 0.16699 0.00000 0.00000
|
||
|
12 7PY 0.04547 0.00000 0.00000 0.05486 0.00000
|
||
|
13 7PZ 0.00000 0.08669 0.00000 0.00000 0.10611
|
||
|
14 8D 0 0.00000 -0.00179 0.00000 0.00000 -0.00220
|
||
|
15 8D+1 0.00000 0.00000 -0.00232 0.00000 0.00000
|
||
|
16 8D-1 -0.00370 0.00000 0.00000 -0.00446 0.00000
|
||
|
17 8D+2 0.00000 0.00118 0.00000 0.00000 0.00148
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 -0.00584 0.00000 0.00000 -0.00717
|
||
|
20 9D+1 0.00000 0.00000 -0.00804 0.00000 0.00000
|
||
|
21 9D-1 -0.00643 0.00000 0.00000 -0.00776 0.00000
|
||
|
22 9D+2 0.00000 0.00213 0.00000 0.00000 0.00268
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00020 0.00000 0.00000 0.00024
|
||
|
25 10F+1 0.00000 0.00000 0.00072 0.00000 0.00000
|
||
|
26 10F-1 0.00008 0.00000 0.00000 0.00010 0.00000
|
||
|
27 10F+2 0.00000 -0.00110 0.00000 0.00000 -0.00137
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 -0.00177 0.00000 0.00000
|
||
|
30 10F-3 -0.00094 0.00000 0.00000 -0.00113 0.00000
|
||
|
31 2 H 1S 0.03988 -0.03093 0.00000 0.04811 -0.03867
|
||
|
32 2S 0.06193 -0.04708 0.00000 0.07471 -0.05826
|
||
|
33 3S 0.01767 -0.00861 0.00000 0.02131 -0.01059
|
||
|
34 4PX 0.00000 0.00000 0.00442 0.00000 0.00000
|
||
|
35 4PY -0.00259 0.00342 0.00000 -0.00313 0.00428
|
||
|
36 4PZ 0.00360 -0.00016 0.00000 0.00434 -0.00026
|
||
|
37 5PX 0.00000 0.00000 0.01386 0.00000 0.00000
|
||
|
38 5PY -0.00541 0.00720 0.00000 -0.00652 0.00889
|
||
|
39 5PZ 0.00676 0.00352 0.00000 0.00815 0.00425
|
||
|
40 6D 0 0.00059 0.00068 0.00000 0.00071 0.00083
|
||
|
41 6D+1 0.00000 0.00000 0.00128 0.00000 0.00000
|
||
|
42 6D-1 -0.00160 0.00033 0.00000 -0.00193 0.00042
|
||
|
43 6D+2 -0.00086 0.00108 0.00000 -0.00104 0.00133
|
||
|
44 6D-2 0.00000 0.00000 -0.00183 0.00000 0.00000
|
||
|
45 3 H 1S -0.03988 -0.03093 0.00000 -0.04811 -0.03867
|
||
|
46 2S -0.06193 -0.04708 0.00000 -0.07471 -0.05826
|
||
|
47 3S -0.01767 -0.00861 0.00000 -0.02131 -0.01059
|
||
|
48 4PX 0.00000 0.00000 0.00442 0.00000 0.00000
|
||
|
49 4PY -0.00259 -0.00342 0.00000 -0.00313 -0.00428
|
||
|
50 4PZ -0.00360 -0.00016 0.00000 -0.00434 -0.00026
|
||
|
51 5PX 0.00000 0.00000 0.01386 0.00000 0.00000
|
||
|
52 5PY -0.00541 -0.00720 0.00000 -0.00652 -0.00889
|
||
|
53 5PZ -0.00676 0.00352 0.00000 -0.00815 0.00425
|
||
|
54 6D 0 -0.00059 0.00068 0.00000 -0.00071 0.00083
|
||
|
55 6D+1 0.00000 0.00000 0.00128 0.00000 0.00000
|
||
|
56 6D-1 -0.00160 -0.00033 0.00000 -0.00193 -0.00042
|
||
|
57 6D+2 0.00086 0.00108 0.00000 0.00104 0.00133
|
||
|
58 6D-2 0.00000 0.00000 0.00183 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.14119
|
||
|
12 7PY 0.00000 0.02593
|
||
|
13 7PZ 0.00000 0.00000 0.07630
|
||
|
14 8D 0 0.00000 0.00000 -0.00156 0.00003
|
||
|
15 8D+1 -0.00196 0.00000 0.00000 0.00000 0.00003
|
||
|
16 8D-1 0.00000 -0.00211 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00094 -0.00002 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 -0.00508 0.00011 0.00000
|
||
|
20 9D+1 -0.00680 0.00000 0.00000 0.00000 0.00009
|
||
|
21 9D-1 0.00000 -0.00367 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00168 -0.00004 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00020 0.00000 0.00000
|
||
|
25 10F+1 0.00061 0.00000 0.00000 0.00000 -0.00001
|
||
|
26 10F-1 0.00000 0.00005 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 -0.00090 0.00002 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 -0.00150 0.00000 0.00000 0.00000 0.00002
|
||
|
30 10F-3 0.00000 -0.00053 0.00000 0.00000 0.00000
|
||
|
31 2 H 1S 0.00000 0.02274 -0.02497 0.00058 0.00000
|
||
|
32 2S 0.00000 0.03531 -0.03967 0.00086 0.00000
|
||
|
33 3S 0.00000 0.01007 -0.00745 0.00016 0.00000
|
||
|
34 4PX 0.00374 0.00000 0.00000 0.00000 -0.00005
|
||
|
35 4PY 0.00000 -0.00148 0.00275 -0.00006 0.00000
|
||
|
36 4PZ 0.00000 0.00205 0.00006 0.00000 0.00000
|
||
|
37 5PX 0.01172 0.00000 0.00000 0.00000 -0.00016
|
||
|
38 5PY 0.00000 -0.00308 0.00610 -0.00013 0.00000
|
||
|
39 5PZ 0.00000 0.00385 0.00324 -0.00006 0.00000
|
||
|
40 6D 0 0.00000 0.00033 0.00060 -0.00001 0.00000
|
||
|
41 6D+1 0.00108 0.00000 0.00000 0.00000 -0.00002
|
||
|
42 6D-1 0.00000 -0.00091 0.00024 -0.00001 0.00000
|
||
|
43 6D+2 0.00000 -0.00049 0.00092 -0.00002 0.00000
|
||
|
44 6D-2 -0.00155 0.00000 0.00000 0.00000 0.00002
|
||
|
45 3 H 1S 0.00000 -0.02274 -0.02497 0.00058 0.00000
|
||
|
46 2S 0.00000 -0.03531 -0.03967 0.00086 0.00000
|
||
|
47 3S 0.00000 -0.01007 -0.00745 0.00016 0.00000
|
||
|
48 4PX 0.00374 0.00000 0.00000 0.00000 -0.00005
|
||
|
49 4PY 0.00000 -0.00148 -0.00275 0.00006 0.00000
|
||
|
50 4PZ 0.00000 -0.00205 0.00006 0.00000 0.00000
|
||
|
51 5PX 0.01172 0.00000 0.00000 0.00000 -0.00016
|
||
|
52 5PY 0.00000 -0.00308 -0.00610 0.00013 0.00000
|
||
|
53 5PZ 0.00000 -0.00385 0.00324 -0.00006 0.00000
|
||
|
54 6D 0 0.00000 -0.00033 0.00060 -0.00001 0.00000
|
||
|
55 6D+1 0.00108 0.00000 0.00000 0.00000 -0.00002
|
||
|
56 6D-1 0.00000 -0.00091 -0.00024 0.00001 0.00000
|
||
|
57 6D+2 0.00000 0.00049 0.00092 -0.00002 0.00000
|
||
|
58 6D-2 0.00155 0.00000 0.00000 0.00000 -0.00002
|
||
|
16 17 18 19 20
|
||
|
16 8D-1 0.00017
|
||
|
17 8D+2 0.00000 0.00002
|
||
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 -0.00007 0.00000 0.00034
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00033
|
||
|
21 9D-1 0.00030 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00005 0.00000 -0.00013 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00003
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 -0.00002 0.00000 0.00007 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00007
|
||
|
30 10F-3 0.00004 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 H 1S -0.00185 -0.00061 0.00000 0.00185 0.00000
|
||
|
32 2S -0.00287 -0.00073 0.00000 0.00279 0.00000
|
||
|
33 3S -0.00082 -0.00011 0.00000 0.00051 0.00000
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 -0.00018
|
||
|
35 4PY 0.00012 0.00007 0.00000 -0.00020 0.00000
|
||
|
36 4PZ -0.00017 -0.00003 0.00000 0.00001 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 -0.00056
|
||
|
38 5PY 0.00025 0.00011 0.00000 -0.00043 0.00000
|
||
|
39 5PZ -0.00031 0.00002 0.00000 -0.00020 0.00000
|
||
|
40 6D 0 -0.00003 0.00001 0.00000 -0.00004 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00005
|
||
|
42 6D-1 0.00007 0.00001 0.00000 -0.00002 0.00000
|
||
|
43 6D+2 0.00004 0.00002 0.00000 -0.00006 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00007
|
||
|
45 3 H 1S 0.00185 -0.00061 0.00000 0.00185 0.00000
|
||
|
46 2S 0.00287 -0.00073 0.00000 0.00279 0.00000
|
||
|
47 3S 0.00082 -0.00011 0.00000 0.00051 0.00000
|
||
|
48 4PX 0.00000 0.00000 0.00000 0.00000 -0.00018
|
||
|
49 4PY 0.00012 -0.00007 0.00000 0.00020 0.00000
|
||
|
50 4PZ 0.00017 -0.00003 0.00000 0.00001 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 -0.00056
|
||
|
52 5PY 0.00025 -0.00011 0.00000 0.00043 0.00000
|
||
|
53 5PZ 0.00031 0.00002 0.00000 -0.00020 0.00000
|
||
|
54 6D 0 0.00003 0.00001 0.00000 -0.00004 0.00000
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00005
|
||
|
56 6D-1 0.00007 -0.00001 0.00000 0.00002 0.00000
|
||
|
57 6D+2 -0.00004 0.00002 0.00000 -0.00006 0.00000
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00007
|
||
|
21 22 23 24 25
|
||
|
21 9D-1 0.00052
|
||
|
22 9D+2 0.00000 0.00009
|
||
|
23 9D-2 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 -0.00004 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
30 10F-3 0.00008 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 H 1S -0.00322 -0.00117 0.00000 0.00001 0.00000
|
||
|
32 2S -0.00499 -0.00136 0.00000 -0.00005 0.00000
|
||
|
33 3S -0.00142 -0.00020 0.00000 -0.00001 0.00000
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
35 4PY 0.00021 0.00013 0.00000 0.00000 0.00000
|
||
|
36 4PZ -0.00029 -0.00005 0.00000 0.00001 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00005
|
||
|
38 5PY 0.00044 0.00020 0.00000 0.00001 0.00000
|
||
|
39 5PZ -0.00054 0.00003 0.00000 0.00001 0.00000
|
||
|
40 6D 0 -0.00005 0.00001 0.00000 0.00000 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6D-1 0.00013 0.00002 0.00000 0.00000 0.00000
|
||
|
43 6D+2 0.00007 0.00003 0.00000 0.00000 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
45 3 H 1S 0.00322 -0.00117 0.00000 0.00001 0.00000
|
||
|
46 2S 0.00499 -0.00136 0.00000 -0.00005 0.00000
|
||
|
47 3S 0.00142 -0.00020 0.00000 -0.00001 0.00000
|
||
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
49 4PY 0.00021 -0.00013 0.00000 0.00000 0.00000
|
||
|
50 4PZ 0.00029 -0.00005 0.00000 0.00001 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00005
|
||
|
52 5PY 0.00044 -0.00020 0.00000 -0.00001 0.00000
|
||
|
53 5PZ 0.00054 0.00003 0.00000 0.00001 0.00000
|
||
|
54 6D 0 0.00005 0.00001 0.00000 0.00000 0.00000
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6D-1 0.00013 -0.00002 0.00000 0.00000 0.00000
|
||
|
57 6D+2 -0.00007 0.00003 0.00000 0.00000 0.00000
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
26 27 28 29 30
|
||
|
26 10F-1 0.00000
|
||
|
27 10F+2 0.00000 0.00002
|
||
|
28 10F-2 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00002
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
31 2 H 1S 0.00004 0.00052 0.00000 0.00000 -0.00047
|
||
|
32 2S 0.00007 0.00065 0.00000 0.00000 -0.00073
|
||
|
33 3S 0.00002 0.00010 0.00000 0.00000 -0.00021
|
||
|
34 4PX 0.00000 0.00000 0.00000 -0.00004 0.00000
|
||
|
35 4PY 0.00000 -0.00006 0.00000 0.00000 0.00003
|
||
|
36 4PZ 0.00000 0.00002 0.00000 0.00000 -0.00004
|
||
|
37 5PX 0.00000 0.00000 0.00000 -0.00012 0.00000
|
||
|
38 5PY -0.00001 -0.00010 0.00000 0.00000 0.00006
|
||
|
39 5PZ 0.00001 -0.00002 0.00000 0.00000 -0.00008
|
||
|
40 6D 0 0.00000 -0.00001 0.00000 0.00000 -0.00001
|
||
|
41 6D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
42 6D-1 0.00000 -0.00001 0.00000 0.00000 0.00002
|
||
|
43 6D+2 0.00000 -0.00001 0.00000 0.00000 0.00001
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
45 3 H 1S -0.00004 0.00052 0.00000 0.00000 0.00047
|
||
|
46 2S -0.00007 0.00065 0.00000 0.00000 0.00073
|
||
|
47 3S -0.00002 0.00010 0.00000 0.00000 0.00021
|
||
|
48 4PX 0.00000 0.00000 0.00000 -0.00004 0.00000
|
||
|
49 4PY 0.00000 0.00006 0.00000 0.00000 0.00003
|
||
|
50 4PZ 0.00000 0.00002 0.00000 0.00000 0.00004
|
||
|
51 5PX 0.00000 0.00000 0.00000 -0.00012 0.00000
|
||
|
52 5PY -0.00001 0.00010 0.00000 0.00000 0.00006
|
||
|
53 5PZ -0.00001 -0.00002 0.00000 0.00000 0.00008
|
||
|
54 6D 0 0.00000 -0.00001 0.00000 0.00000 0.00001
|
||
|
55 6D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
56 6D-1 0.00000 0.00001 0.00000 0.00000 0.00002
|
||
|
57 6D+2 0.00000 -0.00001 0.00000 0.00000 -0.00001
|
||
|
58 6D-2 0.00000 0.00000 0.00000 -0.00002 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 2 H 1S 0.03529
|
||
|
32 2S 0.04959 0.07314
|
||
|
33 3S 0.01170 0.01793 0.00467
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00010
|
||
|
35 4PY -0.00304 -0.00410 -0.00089 0.00000 0.00028
|
||
|
36 4PZ 0.00241 0.00326 0.00083 0.00000 -0.00019
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00031 0.00000
|
||
|
38 5PY -0.00545 -0.00796 -0.00184 0.00000 0.00048
|
||
|
39 5PZ 0.00279 0.00393 0.00121 0.00000 -0.00016
|
||
|
40 6D 0 0.00010 0.00015 0.00007 0.00000 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00003 0.00000
|
||
|
42 6D-1 -0.00104 -0.00149 -0.00039 0.00000 0.00008
|
||
|
43 6D+2 -0.00083 -0.00122 -0.00029 0.00000 0.00007
|
||
|
44 6D-2 0.00000 0.00000 0.00000 -0.00004 0.00000
|
||
|
45 3 H 1S -0.00459 -0.01235 -0.00597 0.00000 -0.00044
|
||
|
46 2S -0.01235 -0.02303 -0.00951 0.00000 -0.00007
|
||
|
47 3S -0.00597 -0.00951 -0.00316 0.00000 0.00026
|
||
|
48 4PX 0.00000 0.00000 0.00000 0.00010 0.00000
|
||
|
49 4PY 0.00044 0.00007 -0.00026 0.00000 -0.00011
|
||
|
50 4PZ -0.00119 -0.00233 -0.00077 0.00000 0.00005
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00031 0.00000
|
||
|
52 5PY 0.00004 -0.00044 -0.00056 0.00000 -0.00013
|
||
|
53 5PZ -0.00396 -0.00656 -0.00178 0.00000 0.00028
|
||
|
54 6D 0 -0.00048 -0.00076 -0.00019 0.00000 0.00004
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00003 0.00000
|
||
|
56 6D-1 -0.00056 -0.00099 -0.00032 0.00000 0.00002
|
||
|
57 6D+2 0.00003 0.00011 0.00009 0.00000 0.00002
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00004 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 4PZ 0.00022
|
||
|
37 5PX 0.00000 0.00097
|
||
|
38 5PY -0.00031 0.00000 0.00093
|
||
|
39 5PZ 0.00035 0.00000 -0.00025 0.00074
|
||
|
40 6D 0 0.00003 0.00000 0.00001 0.00008 0.00001
|
||
|
41 6D+1 0.00000 0.00009 0.00000 0.00000 0.00000
|
||
|
42 6D-1 -0.00009 0.00000 0.00014 -0.00014 -0.00001
|
||
|
43 6D+2 -0.00005 0.00000 0.00014 -0.00004 0.00000
|
||
|
44 6D-2 0.00000 -0.00013 0.00000 0.00000 0.00000
|
||
|
45 3 H 1S -0.00119 0.00000 -0.00004 -0.00396 -0.00048
|
||
|
46 2S -0.00233 0.00000 0.00044 -0.00656 -0.00076
|
||
|
47 3S -0.00077 0.00000 0.00056 -0.00178 -0.00019
|
||
|
48 4PX 0.00000 0.00031 0.00000 0.00000 0.00000
|
||
|
49 4PY -0.00005 0.00000 -0.00013 -0.00028 -0.00004
|
||
|
50 4PZ -0.00011 0.00000 0.00018 -0.00026 -0.00003
|
||
|
51 5PX 0.00000 0.00097 0.00000 0.00000 0.00000
|
||
|
52 5PY -0.00018 0.00000 -0.00020 -0.00067 -0.00009
|
||
|
53 5PZ -0.00026 0.00000 0.00067 -0.00040 -0.00002
|
||
|
54 6D 0 -0.00003 0.00000 0.00009 -0.00002 0.00000
|
||
|
55 6D+1 0.00000 0.00009 0.00000 0.00000 0.00000
|
||
|
56 6D-1 -0.00006 0.00000 0.00007 -0.00013 -0.00001
|
||
|
57 6D+2 0.00003 0.00000 0.00003 0.00011 0.00001
|
||
|
58 6D-2 0.00000 0.00013 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 6D+1 0.00001
|
||
|
42 6D-1 0.00000 0.00004
|
||
|
43 6D+2 0.00000 0.00002 0.00002
|
||
|
44 6D-2 -0.00001 0.00000 0.00000 0.00002
|
||
|
45 3 H 1S 0.00000 0.00056 0.00003 0.00000 0.03529
|
||
|
46 2S 0.00000 0.00099 0.00011 0.00000 0.04959
|
||
|
47 3S 0.00000 0.00032 0.00009 0.00000 0.01170
|
||
|
48 4PX 0.00003 0.00000 0.00000 -0.00004 0.00000
|
||
|
49 4PY 0.00000 0.00002 -0.00002 0.00000 0.00304
|
||
|
50 4PZ 0.00000 0.00006 0.00003 0.00000 0.00241
|
||
|
51 5PX 0.00009 0.00000 0.00000 -0.00013 0.00000
|
||
|
52 5PY 0.00000 0.00007 -0.00003 0.00000 0.00545
|
||
|
53 5PZ 0.00000 0.00013 0.00011 0.00000 0.00279
|
||
|
54 6D 0 0.00000 0.00001 0.00001 0.00000 0.00010
|
||
|
55 6D+1 0.00001 0.00000 0.00000 -0.00001 0.00000
|
||
|
56 6D-1 0.00000 0.00003 0.00001 0.00000 0.00104
|
||
|
57 6D+2 0.00000 -0.00001 0.00000 0.00000 -0.00083
|
||
|
58 6D-2 0.00001 0.00000 0.00000 -0.00002 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 2S 0.07314
|
||
|
47 3S 0.01793 0.00467
|
||
|
48 4PX 0.00000 0.00000 0.00010
|
||
|
49 4PY 0.00410 0.00089 0.00000 0.00028
|
||
|
50 4PZ 0.00326 0.00083 0.00000 0.00019 0.00022
|
||
|
51 5PX 0.00000 0.00000 0.00031 0.00000 0.00000
|
||
|
52 5PY 0.00796 0.00184 0.00000 0.00048 0.00031
|
||
|
53 5PZ 0.00393 0.00121 0.00000 0.00016 0.00035
|
||
|
54 6D 0 0.00015 0.00007 0.00000 0.00000 0.00003
|
||
|
55 6D+1 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
56 6D-1 0.00149 0.00039 0.00000 0.00008 0.00009
|
||
|
57 6D+2 -0.00122 -0.00029 0.00000 -0.00007 -0.00005
|
||
|
58 6D-2 0.00000 0.00000 0.00004 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 5PX 0.00097
|
||
|
52 5PY 0.00000 0.00093
|
||
|
53 5PZ 0.00000 0.00025 0.00074
|
||
|
54 6D 0 0.00000 -0.00001 0.00008 0.00001
|
||
|
55 6D+1 0.00009 0.00000 0.00000 0.00000 0.00001
|
||
|
56 6D-1 0.00000 0.00014 0.00014 0.00001 0.00000
|
||
|
57 6D+2 0.00000 -0.00014 -0.00004 0.00000 0.00000
|
||
|
58 6D-2 0.00013 0.00000 0.00000 0.00000 0.00001
|
||
|
56 57 58
|
||
|
56 6D-1 0.00004
|
||
|
57 6D+2 -0.00002 0.00002
|
||
|
58 6D-2 0.00000 0.00000 0.00002
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 O 1S 0.99911
|
||
|
2 2S -0.11738 0.26686
|
||
|
3 3S 0.01230 0.07334 0.02229
|
||
|
4 4S -0.07456 0.18664 0.05268 0.15838
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.12759
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ -0.01371 0.03255 0.01088 0.07426 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.15875
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ -0.01109 0.03509 0.01219 0.08807 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.13422
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ -0.01570 0.04174 0.01322 0.07324 0.00000
|
||
|
14 8D 0 0.00018 -0.00045 -0.00016 -0.00125 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00186
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00050 -0.00126 -0.00032 -0.00016 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00043 -0.00168 -0.00059 -0.00422 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00646
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00162 -0.00267 -0.00066 -0.00054 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 -0.00023 0.00054 0.00015 0.00045 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00058
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 -0.00047 0.00085 0.00020 -0.00006 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00142
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 H 1S -0.01159 0.02816 0.00709 0.00116 0.00000
|
||
|
32 2S -0.00433 0.01115 0.00213 -0.01833 0.00000
|
||
|
33 3S 0.00026 -0.00156 -0.00062 -0.00564 0.00000
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00355
|
||
|
35 4PY 0.00121 -0.00340 -0.00087 -0.00031 0.00000
|
||
|
36 4PZ -0.00140 0.00371 0.00102 0.00227 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.01114
|
||
|
38 5PY 0.00010 -0.00104 -0.00016 0.00322 0.00000
|
||
|
39 5PZ -0.00151 0.00454 0.00133 0.00478 0.00000
|
||
|
40 6D 0 -0.00019 0.00036 0.00011 0.00059 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00103
|
||
|
42 6D-1 0.00045 -0.00081 -0.00021 -0.00034 0.00000
|
||
|
43 6D+2 0.00006 -0.00009 0.00000 0.00053 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00147
|
||
|
45 3 H 1S -0.01159 0.02816 0.00709 0.00116 0.00000
|
||
|
46 2S -0.00433 0.01115 0.00213 -0.01833 0.00000
|
||
|
47 3S 0.00026 -0.00156 -0.00062 -0.00564 0.00000
|
||
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00355
|
||
|
49 4PY -0.00121 0.00340 0.00087 0.00031 0.00000
|
||
|
50 4PZ -0.00140 0.00371 0.00102 0.00227 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.01114
|
||
|
52 5PY -0.00010 0.00104 0.00016 -0.00322 0.00000
|
||
|
53 5PZ -0.00151 0.00454 0.00133 0.00478 0.00000
|
||
|
54 6D 0 -0.00019 0.00036 0.00011 0.00059 0.00000
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00103
|
||
|
56 6D-1 -0.00045 0.00081 0.00021 0.00034 0.00000
|
||
|
57 6D+2 0.00006 -0.00009 0.00000 0.00053 0.00000
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00147
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.07975
|
||
|
7 5PZ 0.00000 0.09940
|
||
|
8 6PX 0.00000 0.00000 0.19751
|
||
|
9 6PY 0.09621 0.00000 0.00000 0.11607
|
||
|
10 6PZ 0.00000 0.12196 0.00000 0.00000 0.14974
|
||
|
11 7PX 0.00000 0.00000 0.16699 0.00000 0.00000
|
||
|
12 7PY 0.04547 0.00000 0.00000 0.05486 0.00000
|
||
|
13 7PZ 0.00000 0.08669 0.00000 0.00000 0.10611
|
||
|
14 8D 0 0.00000 -0.00179 0.00000 0.00000 -0.00220
|
||
|
15 8D+1 0.00000 0.00000 -0.00232 0.00000 0.00000
|
||
|
16 8D-1 -0.00370 0.00000 0.00000 -0.00446 0.00000
|
||
|
17 8D+2 0.00000 0.00118 0.00000 0.00000 0.00148
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 -0.00584 0.00000 0.00000 -0.00717
|
||
|
20 9D+1 0.00000 0.00000 -0.00804 0.00000 0.00000
|
||
|
21 9D-1 -0.00643 0.00000 0.00000 -0.00776 0.00000
|
||
|
22 9D+2 0.00000 0.00213 0.00000 0.00000 0.00268
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00020 0.00000 0.00000 0.00024
|
||
|
25 10F+1 0.00000 0.00000 0.00072 0.00000 0.00000
|
||
|
26 10F-1 0.00008 0.00000 0.00000 0.00010 0.00000
|
||
|
27 10F+2 0.00000 -0.00110 0.00000 0.00000 -0.00137
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 -0.00177 0.00000 0.00000
|
||
|
30 10F-3 -0.00094 0.00000 0.00000 -0.00113 0.00000
|
||
|
31 2 H 1S 0.03988 -0.03093 0.00000 0.04811 -0.03867
|
||
|
32 2S 0.06193 -0.04708 0.00000 0.07471 -0.05826
|
||
|
33 3S 0.01767 -0.00861 0.00000 0.02131 -0.01059
|
||
|
34 4PX 0.00000 0.00000 0.00442 0.00000 0.00000
|
||
|
35 4PY -0.00259 0.00342 0.00000 -0.00313 0.00428
|
||
|
36 4PZ 0.00360 -0.00016 0.00000 0.00434 -0.00026
|
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54 6D 0 0.00000 0.00001 0.00001 0.00000 0.00010
|
||
|
55 6D+1 0.00001 0.00000 0.00000 -0.00001 0.00000
|
||
|
56 6D-1 0.00000 0.00003 0.00001 0.00000 0.00104
|
||
|
57 6D+2 0.00000 -0.00001 0.00000 0.00000 -0.00083
|
||
|
58 6D-2 0.00001 0.00000 0.00000 -0.00002 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 2S 0.07314
|
||
|
47 3S 0.01793 0.00467
|
||
|
48 4PX 0.00000 0.00000 0.00010
|
||
|
49 4PY 0.00410 0.00089 0.00000 0.00028
|
||
|
50 4PZ 0.00326 0.00083 0.00000 0.00019 0.00022
|
||
|
51 5PX 0.00000 0.00000 0.00031 0.00000 0.00000
|
||
|
52 5PY 0.00796 0.00184 0.00000 0.00048 0.00031
|
||
|
53 5PZ 0.00393 0.00121 0.00000 0.00016 0.00035
|
||
|
54 6D 0 0.00015 0.00007 0.00000 0.00000 0.00003
|
||
|
55 6D+1 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
56 6D-1 0.00149 0.00039 0.00000 0.00008 0.00009
|
||
|
57 6D+2 -0.00122 -0.00029 0.00000 -0.00007 -0.00005
|
||
|
58 6D-2 0.00000 0.00000 0.00004 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 5PX 0.00097
|
||
|
52 5PY 0.00000 0.00093
|
||
|
53 5PZ 0.00000 0.00025 0.00074
|
||
|
54 6D 0 0.00000 -0.00001 0.00008 0.00001
|
||
|
55 6D+1 0.00009 0.00000 0.00000 0.00000 0.00001
|
||
|
56 6D-1 0.00000 0.00014 0.00014 0.00001 0.00000
|
||
|
57 6D+2 0.00000 -0.00014 -0.00004 0.00000 0.00000
|
||
|
58 6D-2 0.00013 0.00000 0.00000 0.00000 0.00001
|
||
|
56 57 58
|
||
|
56 6D-1 0.00004
|
||
|
57 6D+2 -0.00002 0.00002
|
||
|
58 6D-2 0.00000 0.00000 0.00002
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 O 1S 1.99823
|
||
|
2 2S -0.02409 0.53371
|
||
|
3 3S 0.01304 0.11068 0.04458
|
||
|
4 4S -0.02204 0.30961 0.05513 0.31677
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.25519
|
||
|
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 0.19056
|
||
|
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 0.05481
|
||
|
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 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 H 1S -0.00028 0.01235 0.00120 0.00073 0.00000
|
||
|
32 2S -0.00056 0.00993 0.00106 -0.02284 0.00000
|
||
|
33 3S 0.00003 -0.00131 -0.00028 -0.00781 0.00000
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00031
|
||
|
35 4PY -0.00006 0.00155 0.00025 0.00009 0.00000
|
||
|
36 4PZ -0.00005 0.00133 0.00023 0.00053 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00270
|
||
|
38 5PY -0.00002 0.00099 0.00011 -0.00256 0.00000
|
||
|
39 5PZ -0.00025 0.00337 0.00072 0.00299 0.00000
|
||
|
40 6D 0 0.00000 0.00002 0.00001 0.00001 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00022
|
||
|
42 6D-1 -0.00008 0.00040 0.00012 0.00006 0.00000
|
||
|
43 6D+2 -0.00001 0.00003 0.00000 -0.00006 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00040
|
||
|
45 3 H 1S -0.00028 0.01235 0.00120 0.00073 0.00000
|
||
|
46 2S -0.00056 0.00993 0.00106 -0.02284 0.00000
|
||
|
47 3S 0.00003 -0.00131 -0.00028 -0.00781 0.00000
|
||
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00031
|
||
|
49 4PY -0.00006 0.00155 0.00025 0.00009 0.00000
|
||
|
50 4PZ -0.00005 0.00133 0.00023 0.00053 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00270
|
||
|
52 5PY -0.00002 0.00099 0.00011 -0.00256 0.00000
|
||
|
53 5PZ -0.00025 0.00337 0.00072 0.00299 0.00000
|
||
|
54 6D 0 0.00000 0.00002 0.00001 0.00001 0.00000
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00022
|
||
|
56 6D-1 -0.00008 0.00040 0.00012 0.00006 0.00000
|
||
|
57 6D+2 -0.00001 0.00003 0.00000 -0.00006 0.00000
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00040
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.15950
|
||
|
7 5PZ 0.00000 0.19880
|
||
|
8 6PX 0.00000 0.00000 0.39503
|
||
|
9 6PY 0.11549 0.00000 0.00000 0.23215
|
||
|
10 6PZ 0.00000 0.14640 0.00000 0.00000 0.29949
|
||
|
11 7PX 0.00000 0.00000 0.21723 0.00000 0.00000
|
||
|
12 7PY 0.01857 0.00000 0.00000 0.07136 0.00000
|
||
|
13 7PZ 0.00000 0.03540 0.00000 0.00000 0.13804
|
||
|
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 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 H 1S 0.00630 0.00384 0.00000 0.02990 0.01887
|
||
|
32 2S 0.01218 0.00727 0.00000 0.04818 0.02950
|
||
|
33 3S 0.00106 0.00041 0.00000 0.00519 0.00202
|
||
|
34 4PX 0.00000 0.00000 0.00160 0.00000 0.00000
|
||
|
35 4PY 0.00060 0.00086 0.00000 0.00107 0.00236
|
||
|
36 4PZ 0.00091 0.00002 0.00000 0.00240 0.00002
|
||
|
37 5PX 0.00000 0.00000 0.01076 0.00000 0.00000
|
||
|
38 5PY 0.00048 0.00187 0.00000 0.00015 0.00557
|
||
|
39 5PZ 0.00176 0.00013 0.00000 0.00511 0.00121
|
||
|
40 6D 0 0.00012 0.00014 0.00000 0.00027 0.00037
|
||
|
41 6D+1 0.00000 0.00000 0.00056 0.00000 0.00000
|
||
|
42 6D-1 0.00068 0.00008 0.00000 0.00062 0.00002
|
||
|
43 6D+2 0.00012 0.00034 0.00000 -0.00007 0.00051
|
||
|
44 6D-2 0.00000 0.00000 0.00101 0.00000 0.00000
|
||
|
45 3 H 1S 0.00630 0.00384 0.00000 0.02990 0.01887
|
||
|
46 2S 0.01218 0.00727 0.00000 0.04818 0.02950
|
||
|
47 3S 0.00106 0.00041 0.00000 0.00519 0.00202
|
||
|
48 4PX 0.00000 0.00000 0.00160 0.00000 0.00000
|
||
|
49 4PY 0.00060 0.00086 0.00000 0.00107 0.00236
|
||
|
50 4PZ 0.00091 0.00002 0.00000 0.00240 0.00002
|
||
|
51 5PX 0.00000 0.00000 0.01076 0.00000 0.00000
|
||
|
52 5PY 0.00048 0.00187 0.00000 0.00015 0.00557
|
||
|
53 5PZ 0.00176 0.00013 0.00000 0.00511 0.00121
|
||
|
54 6D 0 0.00012 0.00014 0.00000 0.00027 0.00037
|
||
|
55 6D+1 0.00000 0.00000 0.00056 0.00000 0.00000
|
||
|
56 6D-1 0.00068 0.00008 0.00000 0.00062 0.00002
|
||
|
57 6D+2 0.00012 0.00034 0.00000 -0.00007 0.00051
|
||
|
58 6D-2 0.00000 0.00000 0.00101 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.28237
|
||
|
12 7PY 0.00000 0.05186
|
||
|
13 7PZ 0.00000 0.00000 0.15260
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00006
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00005
|
||
|
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 0.00011 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00010
|
||
|
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 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 H 1S 0.00000 0.01614 0.01392 0.00001 0.00000
|
||
|
32 2S 0.00000 0.03560 0.03141 0.00001 0.00000
|
||
|
33 3S 0.00000 0.00622 0.00361 0.00000 0.00000
|
||
|
34 4PX 0.00152 0.00000 0.00000 0.00000 0.00001
|
||
|
35 4PY 0.00000 -0.00015 0.00067 0.00001 0.00000
|
||
|
36 4PZ 0.00000 0.00050 0.00001 0.00000 0.00000
|
||
|
37 5PX 0.01333 0.00000 0.00000 0.00000 0.00002
|
||
|
38 5PY 0.00000 -0.00153 0.00307 0.00002 0.00000
|
||
|
39 5PZ 0.00000 0.00194 0.00240 0.00001 0.00000
|
||
|
40 6D 0 0.00000 0.00006 0.00014 0.00000 0.00000
|
||
|
41 6D+1 0.00023 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6D-1 0.00000 -0.00005 -0.00003 0.00000 0.00000
|
||
|
43 6D+2 0.00000 -0.00008 0.00007 0.00001 0.00000
|
||
|
44 6D-2 0.00041 0.00000 0.00000 0.00000 0.00001
|
||
|
45 3 H 1S 0.00000 0.01614 0.01392 0.00001 0.00000
|
||
|
46 2S 0.00000 0.03560 0.03141 0.00001 0.00000
|
||
|
47 3S 0.00000 0.00622 0.00361 0.00000 0.00000
|
||
|
48 4PX 0.00152 0.00000 0.00000 0.00000 0.00001
|
||
|
49 4PY 0.00000 -0.00015 0.00067 0.00001 0.00000
|
||
|
50 4PZ 0.00000 0.00050 0.00001 0.00000 0.00000
|
||
|
51 5PX 0.01333 0.00000 0.00000 0.00000 0.00002
|
||
|
52 5PY 0.00000 -0.00153 0.00307 0.00002 0.00000
|
||
|
53 5PZ 0.00000 0.00194 0.00240 0.00001 0.00000
|
||
|
54 6D 0 0.00000 0.00006 0.00014 0.00000 0.00000
|
||
|
55 6D+1 0.00023 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6D-1 0.00000 -0.00005 -0.00003 0.00000 0.00000
|
||
|
57 6D+2 0.00000 -0.00008 0.00007 0.00001 0.00000
|
||
|
58 6D-2 0.00041 0.00000 0.00000 0.00000 0.00001
|
||
|
16 17 18 19 20
|
||
|
16 8D-1 0.00034
|
||
|
17 8D+2 0.00000 0.00005
|
||
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00069
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00065
|
||
|
21 9D-1 0.00031 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00005 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 H 1S 0.00040 0.00008 0.00000 0.00013 0.00000
|
||
|
32 2S 0.00027 0.00004 0.00000 0.00010 0.00000
|
||
|
33 3S 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00009
|
||
|
35 4PY 0.00004 0.00001 0.00000 0.00009 0.00000
|
||
|
36 4PZ 0.00003 0.00001 0.00000 -0.00001 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00032
|
||
|
38 5PY 0.00001 -0.00001 0.00000 0.00020 0.00000
|
||
|
39 5PZ -0.00001 0.00000 0.00000 0.00012 0.00000
|
||
|
40 6D 0 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6D-1 0.00002 0.00000 0.00000 -0.00001 0.00000
|
||
|
43 6D+2 0.00001 0.00000 0.00000 0.00003 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00005
|
||
|
45 3 H 1S 0.00040 0.00008 0.00000 0.00013 0.00000
|
||
|
46 2S 0.00027 0.00004 0.00000 0.00010 0.00000
|
||
|
47 3S 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00009
|
||
|
49 4PY 0.00004 0.00001 0.00000 0.00009 0.00000
|
||
|
50 4PZ 0.00003 0.00001 0.00000 -0.00001 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00032
|
||
|
52 5PY 0.00001 -0.00001 0.00000 0.00020 0.00000
|
||
|
53 5PZ -0.00001 0.00000 0.00000 0.00012 0.00000
|
||
|
54 6D 0 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6D-1 0.00002 0.00000 0.00000 -0.00001 0.00000
|
||
|
57 6D+2 0.00001 0.00000 0.00000 0.00003 0.00000
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00005
|
||
|
21 22 23 24 25
|
||
|
21 9D-1 0.00104
|
||
|
22 9D+2 0.00000 0.00018
|
||
|
23 9D-2 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 H 1S 0.00255 0.00059 0.00000 0.00000 0.00000
|
||
|
32 2S 0.00209 0.00036 0.00000 0.00000 0.00000
|
||
|
33 3S 0.00009 0.00001 0.00000 0.00000 0.00000
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 4PY 0.00008 -0.00001 0.00000 0.00000 0.00000
|
||
|
36 4PZ 0.00002 0.00002 0.00000 0.00000 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 5PY 0.00000 -0.00007 0.00000 0.00000 0.00000
|
||
|
39 5PZ -0.00015 -0.00001 0.00000 0.00000 0.00000
|
||
|
40 6D 0 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 6D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 3 H 1S 0.00255 0.00059 0.00000 0.00000 0.00000
|
||
|
46 2S 0.00209 0.00036 0.00000 0.00000 0.00000
|
||
|
47 3S 0.00009 0.00001 0.00000 0.00000 0.00000
|
||
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 4PY 0.00008 -0.00001 0.00000 0.00000 0.00000
|
||
|
50 4PZ 0.00002 0.00002 0.00000 0.00000 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 -0.00007 0.00000 0.00000 0.00000
|
||
|
53 5PZ -0.00015 -0.00001 0.00000 0.00000 0.00000
|
||
|
54 6D 0 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 6D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 10F-1 0.00000
|
||
|
27 10F+2 0.00000 0.00004
|
||
|
28 10F-2 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00003
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
31 2 H 1S 0.00001 0.00018 0.00000 0.00000 0.00008
|
||
|
32 2S 0.00000 0.00004 0.00000 0.00000 0.00002
|
||
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
35 4PY 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
38 5PY 0.00000 -0.00001 0.00000 0.00000 -0.00001
|
||
|
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 3 H 1S 0.00001 0.00018 0.00000 0.00000 0.00008
|
||
|
46 2S 0.00000 0.00004 0.00000 0.00000 0.00002
|
||
|
47 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 4PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
49 4PY 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
52 5PY 0.00000 -0.00001 0.00000 0.00000 -0.00001
|
||
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 2 H 1S 0.07058
|
||
|
32 2S 0.07004 0.14627
|
||
|
33 3S 0.00874 0.02829 0.00933
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00020
|
||
|
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00056
|
||
|
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00038 0.00000
|
||
|
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00059
|
||
|
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 3 H 1S -0.00006 -0.00211 -0.00205 0.00000 0.00001
|
||
|
46 2S -0.00211 -0.01216 -0.00792 0.00000 0.00001
|
||
|
47 3S -0.00205 -0.00792 -0.00415 0.00000 -0.00004
|
||
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 4PY 0.00001 0.00001 -0.00004 0.00000 0.00001
|
||
|
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00003 0.00000
|
||
|
52 5PY 0.00002 -0.00033 -0.00031 0.00000 0.00005
|
||
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 6D 0 0.00003 0.00009 0.00001 0.00000 0.00000
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 6D+2 0.00000 -0.00002 -0.00001 0.00000 0.00000
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 4PZ 0.00044
|
||
|
37 5PX 0.00000 0.00195
|
||
|
38 5PY 0.00000 0.00000 0.00187
|
||
|
39 5PZ 0.00043 0.00000 0.00000 0.00148
|
||
|
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 3 H 1S 0.00000 0.00000 0.00002 0.00000 0.00003
|
||
|
46 2S 0.00000 0.00000 -0.00033 0.00000 0.00009
|
||
|
47 3S 0.00000 0.00000 -0.00031 0.00000 0.00001
|
||
|
48 4PX 0.00000 0.00003 0.00000 0.00000 0.00000
|
||
|
49 4PY 0.00000 0.00000 0.00005 0.00000 0.00000
|
||
|
50 4PZ 0.00000 0.00000 0.00000 -0.00003 0.00000
|
||
|
51 5PX 0.00000 0.00040 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00018 0.00000 0.00002
|
||
|
53 5PZ -0.00003 0.00000 0.00000 -0.00016 0.00000
|
||
|
54 6D 0 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6D-1 0.00000 0.00000 0.00000 -0.00003 0.00000
|
||
|
57 6D+2 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
58 6D-2 0.00000 0.00003 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 6D+1 0.00002
|
||
|
42 6D-1 0.00000 0.00007
|
||
|
43 6D+2 0.00000 0.00000 0.00004
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00003
|
||
|
45 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.07058
|
||
|
46 2S 0.00000 0.00000 -0.00002 0.00000 0.07004
|
||
|
47 3S 0.00000 0.00000 -0.00001 0.00000 0.00874
|
||
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00003 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
53 5PZ 0.00000 -0.00003 0.00000 0.00000 0.00000
|
||
|
54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 2S 0.14627
|
||
|
47 3S 0.02829 0.00933
|
||
|
48 4PX 0.00000 0.00000 0.00020
|
||
|
49 4PY 0.00000 0.00000 0.00000 0.00056
|
||
|
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00044
|
||
|
51 5PX 0.00000 0.00000 0.00038 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00059 0.00000
|
||
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00043
|
||
|
54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 5PX 0.00195
|
||
|
52 5PY 0.00000 0.00187
|
||
|
53 5PZ 0.00000 0.00000 0.00148
|
||
|
54 6D 0 0.00000 0.00000 0.00000 0.00002
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58
|
||
|
56 6D-1 0.00007
|
||
|
57 6D+2 0.00000 0.00004
|
||
|
58 6D-2 0.00000 0.00000 0.00003
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 O 1S 1.96256 0.98128 0.98128 0.00000
|
||
|
2 2S 0.98721 0.49360 0.49360 0.00000
|
||
|
3 3S 0.23025 0.11513 0.11513 0.00000
|
||
|
4 4S 0.60172 0.30086 0.30086 0.00000
|
||
|
5 5PX 0.50781 0.25391 0.25391 0.00000
|
||
|
6 5PY 0.34199 0.17100 0.17100 0.00000
|
||
|
7 5PZ 0.41051 0.20526 0.20526 0.00000
|
||
|
8 6PX 0.83067 0.41534 0.41534 0.00000
|
||
|
9 6PY 0.60462 0.30231 0.30231 0.00000
|
||
|
10 6PZ 0.70483 0.35242 0.35242 0.00000
|
||
|
11 7PX 0.58539 0.29269 0.29269 0.00000
|
||
|
12 7PY 0.25910 0.12955 0.12955 0.00000
|
||
|
13 7PZ 0.43658 0.21829 0.21829 0.00000
|
||
|
14 8D 0 0.00029 0.00015 0.00015 0.00000
|
||
|
15 8D+1 0.00023 0.00011 0.00011 0.00000
|
||
|
16 8D-1 0.00219 0.00110 0.00110 0.00000
|
||
|
17 8D+2 0.00037 0.00018 0.00018 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00214 0.00107 0.00107 0.00000
|
||
|
20 9D+1 0.00165 0.00082 0.00082 0.00000
|
||
|
21 9D-1 0.01066 0.00533 0.00533 0.00000
|
||
|
22 9D+2 0.00200 0.00100 0.00100 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00001 0.00001 0.00001 0.00000
|
||
|
25 10F+1 0.00002 0.00001 0.00001 0.00000
|
||
|
26 10F-1 0.00002 0.00001 0.00001 0.00000
|
||
|
27 10F+2 0.00049 0.00024 0.00024 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00011 0.00005 0.00005 0.00000
|
||
|
30 10F-3 0.00026 0.00013 0.00013 0.00000
|
||
|
31 2 H 1S 0.25219 0.12610 0.12610 0.00000
|
||
|
32 2S 0.37683 0.18841 0.18841 0.00000
|
||
|
33 3S 0.04115 0.02057 0.02057 0.00000
|
||
|
34 4PX 0.00416 0.00208 0.00208 0.00000
|
||
|
35 4PY 0.00869 0.00435 0.00435 0.00000
|
||
|
36 4PZ 0.00681 0.00341 0.00341 0.00000
|
||
|
37 5PX 0.02993 0.01497 0.01497 0.00000
|
||
|
38 5PY 0.01034 0.00517 0.00517 0.00000
|
||
|
39 5PZ 0.02105 0.01052 0.01052 0.00000
|
||
|
40 6D 0 0.00128 0.00064 0.00064 0.00000
|
||
|
41 6D+1 0.00102 0.00051 0.00051 0.00000
|
||
|
42 6D-1 0.00184 0.00092 0.00092 0.00000
|
||
|
43 6D+2 0.00091 0.00046 0.00046 0.00000
|
||
|
44 6D-2 0.00195 0.00097 0.00097 0.00000
|
||
|
45 3 H 1S 0.25219 0.12610 0.12610 0.00000
|
||
|
46 2S 0.37683 0.18841 0.18841 0.00000
|
||
|
47 3S 0.04115 0.02057 0.02057 0.00000
|
||
|
48 4PX 0.00416 0.00208 0.00208 0.00000
|
||
|
49 4PY 0.00869 0.00435 0.00435 0.00000
|
||
|
50 4PZ 0.00681 0.00341 0.00341 0.00000
|
||
|
51 5PX 0.02993 0.01497 0.01497 0.00000
|
||
|
52 5PY 0.01034 0.00517 0.00517 0.00000
|
||
|
53 5PZ 0.02105 0.01052 0.01052 0.00000
|
||
|
54 6D 0 0.00128 0.00064 0.00064 0.00000
|
||
|
55 6D+1 0.00102 0.00051 0.00051 0.00000
|
||
|
56 6D-1 0.00184 0.00092 0.00092 0.00000
|
||
|
57 6D+2 0.00091 0.00046 0.00046 0.00000
|
||
|
58 6D-2 0.00195 0.00097 0.00097 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2 3
|
||
|
1 O 7.784909 0.349384 0.349384
|
||
|
2 H 0.349384 0.449824 -0.041046
|
||
|
3 H 0.349384 -0.041046 0.449824
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2 3
|
||
|
1 O 0.000000 0.000000 0.000000
|
||
|
2 H 0.000000 0.000000 0.000000
|
||
|
3 H 0.000000 0.000000 0.000000
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 O -0.483677 0.000000
|
||
|
2 H 0.241838 0.000000
|
||
|
3 H 0.241838 0.000000
|
||
|
Sum of Mulliken charges = 0.00000 0.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 O 0.000000 0.000000
|
||
|
Electronic spatial extent (au): <R**2>= 19.1334
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= -2.0416 Tot= 2.0416
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -7.3047 YY= -4.1826 ZZ= -6.0340
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -1.4642 YY= 1.6578 ZZ= -0.1936
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2218 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= -0.2846 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= -1.3938 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -5.5968 YYYY= -5.6988 ZZZZ= -6.4411 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -2.2019 XXZZ= -2.0660 YYZZ= -1.6435
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 9.150016517281D+00 E-N=-1.990253013348D+02 KE= 7.598795975268D+01
|
||
|
Symmetry A1 KE= 6.791816356244D+01
|
||
|
Symmetry A2 KE= 3.562765443147D-33
|
||
|
Symmetry B1 KE= 4.520472603127D+00
|
||
|
Symmetry B2 KE= 3.549323587115D+00
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (A1)--O -20.555995 29.193427
|
||
|
2 (A1)--O -1.343759 2.608551
|
||
|
3 (B2)--O -0.705612 1.774662
|
||
|
4 (A1)--O -0.578376 2.157104
|
||
|
5 (B1)--O -0.504348 2.260236
|
||
|
6 (A1)--V 0.141611 0.576784
|
||
|
7 (B2)--V 0.203770 0.552050
|
||
|
8 (B2)--V 0.540864 1.103383
|
||
|
9 (A1)--V 0.602271 1.348196
|
||
|
10 (A1)--V 0.668563 1.462807
|
||
|
11 (B1)--V 0.787216 1.950338
|
||
|
12 (A1)--V 0.795957 1.106266
|
||
|
13 (B2)--V 0.805631 1.736823
|
||
|
14 (A2)--V 0.861796 1.089870
|
||
|
15 (B1)--V 0.951364 1.140422
|
||
|
16 (A1)--V 1.136237 2.254483
|
||
|
17 (B2)--V 1.196577 1.366829
|
||
|
18 (B2)--V 1.520678 2.495711
|
||
|
19 (A1)--V 1.560515 2.864770
|
||
|
20 (B1)--V 2.038561 2.531028
|
||
|
21 (B2)--V 2.058815 2.684151
|
||
|
22 (A2)--V 2.062395 2.580777
|
||
|
23 (A1)--V 2.171459 2.853651
|
||
|
24 (A1)--V 2.234684 2.912920
|
||
|
25 (A1)--V 2.583479 3.888561
|
||
|
26 (B2)--V 2.962032 4.317202
|
||
|
27 (B1)--V 3.348367 3.762954
|
||
|
28 (A1)--V 3.484736 3.898525
|
||
|
29 (A2)--V 3.585054 4.039463
|
||
|
30 (B2)--V 3.654466 4.099946
|
||
|
31 (B1)--V 3.795568 6.577386
|
||
|
32 (B2)--V 3.873398 4.573495
|
||
|
33 (A1)--V 3.885567 4.397604
|
||
|
34 (A2)--V 3.961093 4.453939
|
||
|
35 (B1)--V 4.016697 5.381326
|
||
|
36 (B2)--V 4.071852 5.896976
|
||
|
37 (A1)--V 4.187602 6.643133
|
||
|
38 (A2)--V 4.302196 4.710408
|
||
|
39 (A1)--V 4.372391 5.880183
|
||
|
40 (B2)--V 4.585076 5.924420
|
||
|
41 (B1)--V 4.679932 6.752035
|
||
|
42 (B2)--V 4.855749 5.927345
|
||
|
43 (A1)--V 5.146230 7.756408
|
||
|
44 (A1)--V 5.248573 8.127462
|
||
|
45 (B2)--V 5.522629 7.441788
|
||
|
46 (B1)--V 6.045816 6.952967
|
||
|
47 (A1)--V 6.562707 8.369688
|
||
|
48 (B1)--V 6.904791 8.774269
|
||
|
49 (A2)--V 6.933459 9.424718
|
||
|
50 (B1)--V 7.003728 8.736479
|
||
|
51 (A1)--V 7.009684 9.910958
|
||
|
52 (B2)--V 7.031017 8.750366
|
||
|
53 (A1)--V 7.173287 9.836147
|
||
|
54 (A2)--V 7.229030 8.195025
|
||
|
55 (A1)--V 7.447661 9.383562
|
||
|
56 (B2)--V 7.785581 9.632841
|
||
|
57 (B2)--V 8.273937 10.706872
|
||
|
58 (A1)--V 12.793114 31.435242
|
||
|
Total kinetic energy from orbitals= 7.598795975268D+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
|
||
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
--------------------------------------------------------
|
||
|
Center ---- Spin Dipole Couplings ----
|
||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
3 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
XY XZ YZ
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
3 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Wed Mar 27 02:32:33 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\H2O1\LOOS\27-Mar-2019\0\\
|
||
|
#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\O\H,1,0.96210248\H,1,0.
|
||
|
96210248,2,103.71685008\\Version=ES64L-G09RevD.01\State=1-A1\HF=-76.05
|
||
|
67455\MP2=-76.3186377\MP3=-76.322671\PUHF=-76.0567455\PMP2-0=-76.31863
|
||
|
77\MP4SDQ=-76.3248039\CCSD=-76.3245094\CCSD(T)=-76.3322014\RMSD=6.422e
|
||
|
-09\PG=C02V [C2(O1),SGV(H2)]\\@
|
||
|
|
||
|
|
||
|
MISERY NO LONGER LOVES COMPANY. NOWADAYS IT INSISTS ON IT.
|
||
|
|
||
|
-- BAKER'S LAW
|
||
|
Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds.
|
||
|
File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Wed Mar 27 02:32:34 2019.
|