6101 lines
398 KiB
Plaintext
6101 lines
398 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=ClO.inp
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Output=ClO.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-123964.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 123965.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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5-Apr-2019
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******************************************
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%nproc=24
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Will use up to 24 processors via shared memory.
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%mem=100GB
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-----------------------------------------
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#p ROCCSD(T) aug-cc-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=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Fri Apr 5 04:25:48 2019, MaxMem= 13421772800 cpu: 4.5
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 2
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Cl
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O 1 R
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Variables:
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R 1.59263
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NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2
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IAtWgt= 35 16
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AtmWgt= 34.9688527 15.9949146
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NucSpn= 3 0
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AtZEff= 0.0000000 0.0000000
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NQMom= -8.1650000 0.0000000
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NMagM= 0.8218740 0.0000000
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AtZNuc= 17.0000000 8.0000000
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Leave Link 101 at Fri Apr 5 04:25:48 2019, MaxMem= 13421772800 cpu: 1.5
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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 17 0 0.000000 0.000000 0.000000
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2 8 0 0.000000 0.000000 1.592628
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---------------------------------------------------------------------
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Stoichiometry ClO(2)
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Framework group C*V[C*(OCl)]
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Deg. of freedom 1
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Full point group C*V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 17 0 0.000000 0.000000 0.509641
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2 8 0 0.000000 0.000000 -1.082987
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 18.1546075 18.1546075
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Leave Link 202 at Fri Apr 5 04:25:49 2019, MaxMem= 13421772800 cpu: 0.9
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 16 primitive shells out of 94 were deleted.
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AO basis set (Overlap normalization):
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Atom Cl1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.963081677229
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0.4561000000D+06 0.4932294768D-04
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0.6833000000D+05 0.3832079673D-03
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0.1555000000D+05 0.2009478156D-02
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0.4405000000D+04 0.8389501239D-02
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0.1439000000D+04 0.2948439505D-01
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0.5204000000D+03 0.8787599479D-01
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0.2031000000D+03 0.2115897588D+00
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0.8396000000D+02 0.3656115543D+00
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0.3620000000D+02 0.3412463497D+00
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0.1583000000D+02 0.1021625703D+00
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0.6334000000D+01 0.2142499488D-02
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Atom Cl1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.963081677229
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0.4405000000D+04 -0.2217479249D-05
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0.1439000000D+04 -0.1711897081D-03
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0.5204000000D+03 -0.1279228461D-02
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0.2031000000D+03 -0.9329562653D-02
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0.8396000000D+02 -0.3989100624D-01
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0.3620000000D+02 -0.1055360847D+00
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0.1583000000D+02 0.9362024461D-02
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0.6334000000D+01 0.5105111402D+00
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0.2694000000D+01 0.5731507365D+00
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Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.963081677229
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0.1439000000D+04 0.4039492452D-05
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0.2031000000D+03 0.2124817652D-03
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0.8396000000D+02 0.8594844525D-03
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0.3620000000D+02 0.4632481592D-02
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0.1583000000D+02 0.4473434898D-03
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0.6334000000D+01 -0.7384382448D-01
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0.2694000000D+01 -0.3622719942D+00
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0.4313000000D+00 0.1166203372D+01
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Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.963081677229
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0.9768000000D+00 0.1000000000D+01
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Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.963081677229
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0.1625000000D+00 0.1000000000D+01
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Atom Cl1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.963081677229
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0.5910000000D-01 0.1000000000D+01
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Atom Cl1 Shell 7 P 6 bf 7 - 9 0.000000000000 0.000000000000 0.963081677229
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0.6633000000D+03 0.2472064025D-02
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0.1568000000D+03 0.1975502338D-01
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0.4998000000D+02 0.9099173548D-01
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0.1842000000D+02 0.2631878341D+00
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0.7240000000D+01 0.4490780732D+00
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0.2922000000D+01 0.3601830723D+00
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Atom Cl1 Shell 8 P 6 bf 10 - 12 0.000000000000 0.000000000000 0.963081677229
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0.1568000000D+03 0.3034278089D-04
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0.4998000000D+02 -0.1224758259D-02
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0.1842000000D+02 -0.6014297716D-02
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0.7240000000D+01 -0.2764013227D-01
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0.2922000000D+01 0.4351056122D-03
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0.3818000000D+00 0.1003072725D+01
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Atom Cl1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.963081677229
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0.1022000000D+01 0.1000000000D+01
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Atom Cl1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.963081677229
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0.1301000000D+00 0.1000000000D+01
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Atom Cl1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.963081677229
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0.4190000000D-01 0.1000000000D+01
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Atom Cl1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.963081677229
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0.1046000000D+01 0.1000000000D+01
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Atom Cl1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.963081677229
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0.3440000000D+00 0.1000000000D+01
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Atom Cl1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.963081677229
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0.1350000000D+00 0.1000000000D+01
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Atom Cl1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.963081677229
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0.7060000000D+00 0.1000000000D+01
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Atom Cl1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.963081677229
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0.3120000000D+00 0.1000000000D+01
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Atom O2 Shell 17 S 7 bf 51 - 51 0.000000000000 0.000000000000 -2.046548564111
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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 O2 Shell 18 S 6 bf 52 - 52 0.000000000000 0.000000000000 -2.046548564111
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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 O2 Shell 19 S 1 bf 53 - 53 0.000000000000 0.000000000000 -2.046548564111
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0.1752000000D+01 0.1000000000D+01
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Atom O2 Shell 20 S 1 bf 54 - 54 0.000000000000 0.000000000000 -2.046548564111
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0.2384000000D+00 0.1000000000D+01
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Atom O2 Shell 21 S 1 bf 55 - 55 0.000000000000 0.000000000000 -2.046548564111
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0.7376000000D-01 0.1000000000D+01
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Atom O2 Shell 22 P 3 bf 56 - 58 0.000000000000 0.000000000000 -2.046548564111
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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 O2 Shell 23 P 1 bf 59 - 61 0.000000000000 0.000000000000 -2.046548564111
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0.7156000000D+00 0.1000000000D+01
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Atom O2 Shell 24 P 1 bf 62 - 64 0.000000000000 0.000000000000 -2.046548564111
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0.2140000000D+00 0.1000000000D+01
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Atom O2 Shell 25 P 1 bf 65 - 67 0.000000000000 0.000000000000 -2.046548564111
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0.5974000000D-01 0.1000000000D+01
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Atom O2 Shell 26 D 1 bf 68 - 72 0.000000000000 0.000000000000 -2.046548564111
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0.2314000000D+01 0.1000000000D+01
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Atom O2 Shell 27 D 1 bf 73 - 77 0.000000000000 0.000000000000 -2.046548564111
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0.6450000000D+00 0.1000000000D+01
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Atom O2 Shell 28 D 1 bf 78 - 82 0.000000000000 0.000000000000 -2.046548564111
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0.2140000000D+00 0.1000000000D+01
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Atom O2 Shell 29 F 1 bf 83 - 89 0.000000000000 0.000000000000 -2.046548564111
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0.1428000000D+01 0.1000000000D+01
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Atom O2 Shell 30 F 1 bf 90 - 96 0.000000000000 0.000000000000 -2.046548564111
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0.5000000000D+00 0.1000000000D+01
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There are 50 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 10 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 27 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 27 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 40 symmetry adapted basis functions of A1 symmetry.
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There are 10 symmetry adapted basis functions of A2 symmetry.
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There are 23 symmetry adapted basis functions of B1 symmetry.
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There are 23 symmetry adapted basis functions of B2 symmetry.
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96 basis functions, 186 primitive gaussians, 114 cartesian basis functions
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13 alpha electrons 12 beta electrons
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nuclear repulsion energy 45.1882753343 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Fri Apr 5 04:25:49 2019, MaxMem= 13421772800 cpu: 2.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 96 RedAO= T EigKep= 1.25D-03 NBF= 40 10 23 23
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NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 23 23
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Leave Link 302 at Fri Apr 5 04:25:49 2019, MaxMem= 13421772800 cpu: 5.4
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Fri Apr 5 04:25:49 2019, MaxMem= 13421772800 cpu: 1.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 4.19D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -533.851601127879
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
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(PI) (PI) (PI)
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Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
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(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA)
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(DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI)
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(SG) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA)
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(PI) (PI) (SG) (SG) (PHI) (PHI) (DLTA) (DLTA)
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(PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA)
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(DLTA) (PI) (PI) (PI) (PI) (PHI) (PHI) (DLTA)
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(DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
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(SG) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) (SG)
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(DLTA) (DLTA) (PI) (PI) (SG) (SG)
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Leave Link 401 at Fri Apr 5 04:25:50 2019, MaxMem= 13421772800 cpu: 8.9
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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=13689967.
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IVT= 61190 IEndB= 61190 NGot= 13421772800 MDV= 13416149913
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LenX= 13416149913 LenY= 13416136476
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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= 4656 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:
|
|
E= -534.135997950758
|
|
DIIS: error= 4.70D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -534.135997950758 IErMin= 1 ErrMin= 4.70D-02
|
|
ErrMax= 4.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-01 BMatP= 3.23D-01
|
|
IDIUse=3 WtCom= 5.30D-01 WtEn= 4.70D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.276 Goal= None Shift= 0.000
|
|
GapD= 0.276 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
|
Damping current iteration by 5.00D-01
|
|
RMSDP=4.21D-03 MaxDP=1.55D-01 OVMax= 1.83D-01
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -534.187634134336 Delta-E= -0.051636183578 Rises=F Damp=T
|
|
DIIS: error= 1.97D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -534.187634134336 IErMin= 2 ErrMin= 1.97D-02
|
|
ErrMax= 1.97D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-02 BMatP= 3.23D-01
|
|
IDIUse=3 WtCom= 8.03D-01 WtEn= 1.97D-01
|
|
Coeff-Com: -0.106D+00 0.111D+01
|
|
Coeff-En: 0.621D-01 0.938D+00
|
|
Coeff: -0.725D-01 0.107D+01
|
|
Gap= 0.257 Goal= None Shift= 0.000
|
|
RMSDP=1.57D-03 MaxDP=4.29D-02 DE=-5.16D-02 OVMax= 2.25D-01
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -534.254148876476 Delta-E= -0.066514742139 Rises=F Damp=F
|
|
DIIS: error= 1.65D-02 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -534.254148876476 IErMin= 3 ErrMin= 1.65D-02
|
|
ErrMax= 1.65D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-02 BMatP= 6.65D-02
|
|
IDIUse=3 WtCom= 8.35D-01 WtEn= 1.65D-01
|
|
Coeff-Com: -0.204D+00 0.388D+00 0.816D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.170D+00 0.324D+00 0.846D+00
|
|
Gap= 0.235 Goal= None Shift= 0.000
|
|
RMSDP=1.30D-03 MaxDP=5.65D-02 DE=-6.65D-02 OVMax= 8.69D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -534.278442156057 Delta-E= -0.024293279581 Rises=F Damp=F
|
|
DIIS: error= 8.76D-03 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -534.278442156057 IErMin= 4 ErrMin= 8.76D-03
|
|
ErrMax= 8.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-03 BMatP= 1.50D-02
|
|
IDIUse=3 WtCom= 9.12D-01 WtEn= 8.76D-02
|
|
Coeff-Com: 0.179D-01-0.503D-01 0.347D+00 0.685D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.164D-01-0.459D-01 0.317D+00 0.712D+00
|
|
Gap= 0.229 Goal= None Shift= 0.000
|
|
RMSDP=4.78D-04 MaxDP=1.81D-02 DE=-2.43D-02 OVMax= 1.88D-02
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -534.286193530357 Delta-E= -0.007751374300 Rises=F Damp=F
|
|
DIIS: error= 6.32D-03 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -534.286193530357 IErMin= 5 ErrMin= 6.32D-03
|
|
ErrMax= 6.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-03 BMatP= 5.98D-03
|
|
IDIUse=3 WtCom= 9.37D-01 WtEn= 6.32D-02
|
|
Coeff-Com: 0.341D-01-0.720D-01 0.190D+00 0.758D-01 0.772D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.320D-01-0.675D-01 0.178D+00 0.710D-01 0.787D+00
|
|
Gap= 0.228 Goal= None Shift= 0.000
|
|
RMSDP=3.82D-04 MaxDP=1.72D-02 DE=-7.75D-03 OVMax= 1.23D-02
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -534.290757196372 Delta-E= -0.004563666015 Rises=F Damp=F
|
|
DIIS: error= 5.69D-03 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -534.290757196372 IErMin= 6 ErrMin= 5.69D-03
|
|
ErrMax= 5.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-03 BMatP= 2.06D-03
|
|
IDIUse=3 WtCom= 9.43D-01 WtEn= 5.69D-02
|
|
Coeff-Com: 0.167D-01-0.377D-01 0.213D+00 0.552D-01-0.481D+00 0.123D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.157D-01-0.356D-01 0.201D+00 0.521D-01-0.454D+00 0.122D+01
|
|
Gap= 0.231 Goal= None Shift= 0.000
|
|
RMSDP=3.46D-04 MaxDP=1.33D-02 DE=-4.56D-03 OVMax= 1.30D-02
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -534.294257660471 Delta-E= -0.003500464100 Rises=F Damp=F
|
|
DIIS: error= 4.57D-03 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -534.294257660471 IErMin= 7 ErrMin= 4.57D-03
|
|
ErrMax= 4.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-03 BMatP= 1.82D-03
|
|
IDIUse=3 WtCom= 9.54D-01 WtEn= 4.57D-02
|
|
Coeff-Com: -0.536D-03-0.149D-02 0.164D+00 0.885D-01-0.634D+00-0.512D+00
|
|
Coeff-Com: 0.190D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
|
Coeff-En: 0.100D+01
|
|
Coeff: -0.511D-03-0.142D-02 0.156D+00 0.844D-01-0.605D+00-0.489D+00
|
|
Coeff: 0.185D+01
|
|
Gap= 0.236 Goal= None Shift= 0.000
|
|
RMSDP=5.27D-04 MaxDP=1.79D-02 DE=-3.50D-03 OVMax= 2.09D-02
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -534.297811745333 Delta-E= -0.003554084862 Rises=F Damp=F
|
|
DIIS: error= 2.47D-03 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -534.297811745333 IErMin= 8 ErrMin= 2.47D-03
|
|
ErrMax= 2.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-04 BMatP= 1.15D-03
|
|
IDIUse=3 WtCom= 9.75D-01 WtEn= 2.47D-02
|
|
Coeff-Com: -0.490D-02 0.125D-01 0.121D-01-0.481D-01 0.548D+00-0.160D+01
|
|
Coeff-Com: 0.660D+00 0.142D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.478D-02 0.121D-01 0.118D-01-0.469D-01 0.535D+00-0.156D+01
|
|
Coeff: 0.644D+00 0.141D+01
|
|
Gap= 0.238 Goal= None Shift= 0.000
|
|
RMSDP=4.18D-04 MaxDP=1.17D-02 DE=-3.55D-03 OVMax= 1.79D-02
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -534.298631443570 Delta-E= -0.000819698236 Rises=F Damp=F
|
|
DIIS: error= 5.98D-04 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -534.298631443570 IErMin= 9 ErrMin= 5.98D-04
|
|
ErrMax= 5.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 3.02D-04
|
|
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.98D-03
|
|
Coeff-Com: -0.113D-01 0.204D-01 0.222D-01-0.253D-01-0.963D-01 0.652D+00
|
|
Coeff-Com: -0.489D+00-0.258D+00 0.119D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.112D-01 0.203D-01 0.220D-01-0.251D-01-0.958D-01 0.648D+00
|
|
Coeff: -0.486D+00-0.257D+00 0.118D+01
|
|
Gap= 0.239 Goal= None Shift= 0.000
|
|
RMSDP=1.58D-04 MaxDP=5.70D-03 DE=-8.20D-04 OVMax= 6.28D-03
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -534.298594792940 Delta-E= 0.000036650629 Rises=F Damp=F
|
|
DIIS: error= 3.13D-04 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin= 9 EnMin= -534.298631443570 IErMin=10 ErrMin= 3.13D-04
|
|
ErrMax= 3.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-06 BMatP= 1.33D-05
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.13D-03
|
|
Rare condition: small coef for last iteration: 0.000D+00
|
|
Coeff-Com: -0.440D-02 0.848D-02 0.885D-03-0.152D-01-0.730D-01 0.715D-01
|
|
Coeff-Com: 0.865D-02-0.448D-01 0.384D+00 0.664D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.440D-02 0.848D-02 0.885D-03-0.152D-01-0.730D-01 0.715D-01
|
|
Coeff: 0.865D-02-0.448D-01 0.384D+00 0.664D+00
|
|
Gap= 0.237 Goal= None Shift= 0.000
|
|
RMSDP=1.19D-04 MaxDP=4.33D-03 DE= 3.67D-05 OVMax= 3.45D-03
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -534.298659580453 Delta-E= -0.000064787512 Rises=F Damp=F
|
|
DIIS: error= 2.01D-04 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -534.298659580453 IErMin=11 ErrMin= 2.01D-04
|
|
ErrMax= 2.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 4.16D-06
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.01D-03
|
|
Coeff-Com: 0.101D-03 0.141D-03-0.493D-02-0.452D-02 0.199D-01 0.212D-01
|
|
Coeff-Com: -0.829D-02-0.883D-01-0.168D+00 0.103D+00 0.113D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.101D-03 0.141D-03-0.492D-02-0.451D-02 0.198D-01 0.212D-01
|
|
Coeff: -0.827D-02-0.882D-01-0.167D+00 0.103D+00 0.113D+01
|
|
Gap= 0.237 Goal= None Shift= 0.000
|
|
RMSDP=2.13D-05 MaxDP=7.97D-04 DE=-6.48D-05 OVMax= 1.34D-03
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
E= -534.298662764716 Delta-E= -0.000003184264 Rises=F Damp=F
|
|
DIIS: error= 3.23D-05 at cycle 12 NSaved= 12.
|
|
NSaved=12 IEnMin=12 EnMin= -534.298662764716 IErMin=12 ErrMin= 3.23D-05
|
|
ErrMax= 3.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-08 BMatP= 1.06D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.381D-03-0.651D-03-0.169D-02 0.920D-03 0.228D-01-0.390D-01
|
|
Coeff-Com: 0.128D-01 0.151D-01-0.981D-01-0.462D-01 0.282D+00 0.852D+00
|
|
Coeff: 0.381D-03-0.651D-03-0.169D-02 0.920D-03 0.228D-01-0.390D-01
|
|
Coeff: 0.128D-01 0.151D-01-0.981D-01-0.462D-01 0.282D+00 0.852D+00
|
|
Gap= 0.237 Goal= None Shift= 0.000
|
|
RMSDP=4.00D-06 MaxDP=1.79D-04 DE=-3.18D-06 OVMax= 1.87D-04
|
|
|
|
Cycle 13 Pass 1 IDiag 1:
|
|
E= -534.298662859858 Delta-E= -0.000000095142 Rises=F Damp=F
|
|
DIIS: error= 5.93D-06 at cycle 13 NSaved= 13.
|
|
NSaved=13 IEnMin=13 EnMin= -534.298662859858 IErMin=13 ErrMin= 5.93D-06
|
|
ErrMax= 5.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-09 BMatP= 5.27D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.569D-04 0.890D-04-0.103D-03 0.440D-03 0.322D-02-0.627D-02
|
|
Coeff-Com: -0.423D-02 0.137D-01 0.112D-01-0.933D-02-0.551D-01 0.683D-01
|
|
Coeff-Com: 0.978D+00
|
|
Coeff: -0.569D-04 0.890D-04-0.103D-03 0.440D-03 0.322D-02-0.627D-02
|
|
Coeff: -0.423D-02 0.137D-01 0.112D-01-0.933D-02-0.551D-01 0.683D-01
|
|
Coeff: 0.978D+00
|
|
Gap= 0.237 Goal= None Shift= 0.000
|
|
RMSDP=1.46D-06 MaxDP=5.42D-05 DE=-9.51D-08 OVMax= 5.97D-05
|
|
|
|
Cycle 14 Pass 1 IDiag 1:
|
|
E= -534.298662862205 Delta-E= -0.000000002347 Rises=F Damp=F
|
|
DIIS: error= 5.17D-06 at cycle 14 NSaved= 14.
|
|
NSaved=14 IEnMin=14 EnMin= -534.298662862205 IErMin=14 ErrMin= 5.17D-06
|
|
ErrMax= 5.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 2.67D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.177D-04 0.433D-04-0.909D-04-0.301D-03-0.101D-03 0.157D-02
|
|
Coeff-Com: -0.622D-03-0.838D-03 0.144D-02 0.126D-02-0.333D-02-0.530D-01
|
|
Coeff-Com: 0.687D-01 0.985D+00
|
|
Coeff: -0.177D-04 0.433D-04-0.909D-04-0.301D-03-0.101D-03 0.157D-02
|
|
Coeff: -0.622D-03-0.838D-03 0.144D-02 0.126D-02-0.333D-02-0.530D-01
|
|
Coeff: 0.687D-01 0.985D+00
|
|
Gap= 0.237 Goal= None Shift= 0.000
|
|
RMSDP=5.12D-07 MaxDP=1.33D-05 DE=-2.35D-09 OVMax= 2.14D-05
|
|
|
|
Cycle 15 Pass 1 IDiag 1:
|
|
E= -534.298662864724 Delta-E= -0.000000002518 Rises=F Damp=F
|
|
DIIS: error= 2.12D-06 at cycle 15 NSaved= 15.
|
|
NSaved=15 IEnMin=15 EnMin= -534.298662864724 IErMin=15 ErrMin= 2.12D-06
|
|
ErrMax= 2.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-10 BMatP= 1.15D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.223D-05 0.550D-05 0.287D-05-0.121D-04-0.401D-04 0.617D-04
|
|
Coeff-Com: 0.535D-03-0.236D-03-0.122D-02-0.872D-03 0.335D-02-0.106D-01
|
|
Coeff-Com: -0.475D-01 0.148D-01 0.104D+01
|
|
Coeff: -0.223D-05 0.550D-05 0.287D-05-0.121D-04-0.401D-04 0.617D-04
|
|
Coeff: 0.535D-03-0.236D-03-0.122D-02-0.872D-03 0.335D-02-0.106D-01
|
|
Coeff: -0.475D-01 0.148D-01 0.104D+01
|
|
Gap= 0.237 Goal= None Shift= 0.000
|
|
RMSDP=2.97D-07 MaxDP=8.66D-06 DE=-2.52D-09 OVMax= 1.16D-05
|
|
|
|
Cycle 16 Pass 1 IDiag 1:
|
|
E= -534.298662865083 Delta-E= -0.000000000359 Rises=F Damp=F
|
|
DIIS: error= 3.57D-07 at cycle 16 NSaved= 16.
|
|
NSaved=16 IEnMin=16 EnMin= -534.298662865083 IErMin=16 ErrMin= 3.57D-07
|
|
ErrMax= 3.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-12 BMatP= 2.68D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.167D-05 0.280D-05 0.450D-05 0.360D-05 0.428D-04-0.715D-04
|
|
Coeff-Com: -0.925D-04 0.109D-03 0.151D-03-0.495D-03 0.756D-03 0.803D-03
|
|
Coeff-Com: -0.298D-02-0.470D-01-0.334D-01 0.108D+01
|
|
Coeff: -0.167D-05 0.280D-05 0.450D-05 0.360D-05 0.428D-04-0.715D-04
|
|
Coeff: -0.925D-04 0.109D-03 0.151D-03-0.495D-03 0.756D-03 0.803D-03
|
|
Coeff: -0.298D-02-0.470D-01-0.334D-01 0.108D+01
|
|
Gap= 0.237 Goal= None Shift= 0.000
|
|
RMSDP=7.53D-08 MaxDP=2.68D-06 DE=-3.59D-10 OVMax= 2.51D-06
|
|
|
|
Cycle 17 Pass 1 IDiag 1:
|
|
E= -534.298662865122 Delta-E= -0.000000000040 Rises=F Damp=F
|
|
DIIS: error= 3.80D-08 at cycle 17 NSaved= 17.
|
|
NSaved=17 IEnMin=17 EnMin= -534.298662865122 IErMin=17 ErrMin= 3.80D-08
|
|
ErrMax= 3.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.89D-14 BMatP= 4.33D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.222D-06 0.286D-06 0.115D-05-0.257D-05-0.293D-05 0.179D-04
|
|
Coeff-Com: -0.592D-04 0.777D-05 0.133D-03 0.210D-04-0.433D-03 0.115D-02
|
|
Coeff-Com: 0.485D-02-0.163D-02-0.931D-01 0.106D-01 0.108D+01
|
|
Coeff: -0.222D-06 0.286D-06 0.115D-05-0.257D-05-0.293D-05 0.179D-04
|
|
Coeff: -0.592D-04 0.777D-05 0.133D-03 0.210D-04-0.433D-03 0.115D-02
|
|
Coeff: 0.485D-02-0.163D-02-0.931D-01 0.106D-01 0.108D+01
|
|
Gap= 0.237 Goal= None Shift= 0.000
|
|
RMSDP=8.77D-09 MaxDP=2.74D-07 DE=-3.98D-11 OVMax= 4.25D-07
|
|
|
|
SCF Done: E(ROHF) = -534.298662865 A.U. after 17 cycles
|
|
NFock= 17 Conv=0.88D-08 -V/T= 2.0001
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 5.342379577435D+02 PE=-1.361961439744D+03 EE= 2.482365438013D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Fri Apr 5 04:25:54 2019, MaxMem= 13421772800 cpu: 91.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
ExpMin= 4.19D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 4.05D-04
|
|
Largest core mixing into a valence orbital is 1.38D-04
|
|
Largest valence mixing into a core orbital is 4.08D-04
|
|
Largest core mixing into a valence orbital is 1.34D-04
|
|
Range of M.O.s used for correlation: 7 96
|
|
NBasis= 96 NAE= 13 NBE= 12 NFC= 6 NFV= 0
|
|
NROrb= 90 NOA= 7 NOB= 6 NVA= 83 NVB= 84
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.10078723D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.10058627D+02
|
|
|
|
Singles contribution to E2= -0.4420879093D-02
|
|
Leave Link 801 at Fri Apr 5 04:25:55 2019, MaxMem= 13421772800 cpu: 16.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 7 LenV= 13421333495
|
|
LASXX= 609939 LTotXX= 609939 LenRXX= 609939
|
|
LTotAB= 638221 MaxLAS= 4129650 LenRXY= 4129650
|
|
NonZer= 4316130 LenScr= 6881280 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 11620869
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=1 Pass 1: I= 1 to 7.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 6 LenV= 13421333495
|
|
LASXX= 527923 LTotXX= 527923 LenRXX= 3539700
|
|
LTotAB= 469200 MaxLAS= 3539700 LenRXY= 469200
|
|
NonZer= 3699540 LenScr= 5963776 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 9972676
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=2 Pass 1: I= 1 to 6.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.1613560689D-01 E2= -0.5564022115D-01
|
|
alpha-beta T2 = 0.8676656152D-01 E2= -0.2969987350D+00
|
|
beta-beta T2 = 0.1532608310D-01 E2= -0.4348071867D-01
|
|
ANorm= 0.1058584374D+01
|
|
E2 = -0.4005405539D+00 EUMP2 = -0.53469920341907D+03
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
|
E(PUHF)= -0.53429866287D+03 E(PMP2)= -0.53469920342D+03
|
|
Leave Link 804 at Fri Apr 5 04:26:00 2019, MaxMem= 13421772800 cpu: 115.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
Frozen-core window: NFC= 6 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=13630267.
|
|
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= 4656 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= 120
|
|
NAB= 42 NAA= 21 NBB= 15.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
|
NAB= 42 NAA= 21 NBB= 15.
|
|
MP4(R+Q)= 0.31954200D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 9.9860306D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3902663350
|
|
E3= -0.21488285D-01 EROMP3= -0.53472069170D+03
|
|
E4(SDQ)= -0.52152930D-02 ROMP4(SDQ)= -0.53472590700D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.38999143 E(Corr)= -534.68865430
|
|
NORM(A)= 0.10547245D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
|
NAB= 42 NAA= 21 NBB= 15.
|
|
Norm of the A-vectors is 4.1931575D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3961107742
|
|
DE(Corr)= -0.41127897 E(CORR)= -534.70994184 Delta=-2.13D-02
|
|
NORM(A)= 0.10567815D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
|
NAB= 42 NAA= 21 NBB= 15.
|
|
Norm of the A-vectors is 3.2038525D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4081049126
|
|
DE(Corr)= -0.41476136 E(CORR)= -534.71342423 Delta=-3.48D-03
|
|
NORM(A)= 0.10626857D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
|
NAB= 42 NAA= 21 NBB= 15.
|
|
Norm of the A-vectors is 2.2252072D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4608815248
|
|
DE(Corr)= -0.41847725 E(CORR)= -534.71714012 Delta=-3.72D-03
|
|
NORM(A)= 0.11310241D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
|
NAB= 42 NAA= 21 NBB= 15.
|
|
Norm of the A-vectors is 3.8389825D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4542168107
|
|
DE(Corr)= -0.44284150 E(CORR)= -534.74150436 Delta=-2.44D-02
|
|
NORM(A)= 0.11353139D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
|
NAB= 42 NAA= 21 NBB= 15.
|
|
Norm of the A-vectors is 2.6682175D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4299787287
|
|
DE(Corr)= -0.44114993 E(CORR)= -534.73981279 Delta= 1.69D-03
|
|
NORM(A)= 0.10950726D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
|
NAB= 42 NAA= 21 NBB= 15.
|
|
Norm of the A-vectors is 1.4432316D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4308061867
|
|
DE(Corr)= -0.43031217 E(CORR)= -534.72897504 Delta= 1.08D-02
|
|
NORM(A)= 0.10977099D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
|
NAB= 42 NAA= 21 NBB= 15.
|
|
Norm of the A-vectors is 6.8777501D-03 conv= 1.00D-05.
|
|
RLE energy= -0.4306030789
|
|
DE(Corr)= -0.43065166 E(CORR)= -534.72931453 Delta=-3.39D-04
|
|
NORM(A)= 0.10974976D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
|
NAB= 42 NAA= 21 NBB= 15.
|
|
Norm of the A-vectors is 2.5333429D-03 conv= 1.00D-05.
|
|
RLE energy= -0.4305739089
|
|
DE(Corr)= -0.43059405 E(CORR)= -534.72925691 Delta= 5.76D-05
|
|
NORM(A)= 0.10974214D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
|
NAB= 42 NAA= 21 NBB= 15.
|
|
Norm of the A-vectors is 1.0865941D-03 conv= 1.00D-05.
|
|
RLE energy= -0.4305736902
|
|
DE(Corr)= -0.43057565 E(CORR)= -534.72923851 Delta= 1.84D-05
|
|
NORM(A)= 0.10974117D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
|
NAB= 42 NAA= 21 NBB= 15.
|
|
Norm of the A-vectors is 3.8845609D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4305696416
|
|
DE(Corr)= -0.43057018 E(CORR)= -534.72923305 Delta= 5.46D-06
|
|
NORM(A)= 0.10974099D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
|
NAB= 42 NAA= 21 NBB= 15.
|
|
Norm of the A-vectors is 1.5250216D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4305730822
|
|
DE(Corr)= -0.43057186 E(CORR)= -534.72923473 Delta=-1.68D-06
|
|
NORM(A)= 0.10974141D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
|
NAB= 42 NAA= 21 NBB= 15.
|
|
Norm of the A-vectors is 5.4136339D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4305720633
|
|
DE(Corr)= -0.43057207 E(CORR)= -534.72923493 Delta=-2.05D-07
|
|
NORM(A)= 0.10974164D+01
|
|
Iteration Nr. 14
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
|
NAB= 42 NAA= 21 NBB= 15.
|
|
Norm of the A-vectors is 3.3167503D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4305728216
|
|
DE(Corr)= -0.43057257 E(CORR)= -534.72923543 Delta=-4.97D-07
|
|
NORM(A)= 0.10974187D+01
|
|
Iteration Nr. 15
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
|
NAB= 42 NAA= 21 NBB= 15.
|
|
Norm of the A-vectors is 1.1913243D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4305728505
|
|
DE(Corr)= -0.43057269 E(CORR)= -534.72923555 Delta=-1.20D-07
|
|
NORM(A)= 0.10974203D+01
|
|
Iteration Nr. 16
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
|
NAB= 42 NAA= 21 NBB= 15.
|
|
Norm of the A-vectors is 7.9182388D-06 conv= 1.00D-05.
|
|
RLE energy= -0.4305729660
|
|
DE(Corr)= -0.43057290 E(CORR)= -534.72923577 Delta=-2.16D-07
|
|
NORM(A)= 0.10974210D+01
|
|
Iteration Nr. 17
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
|
NAB= 42 NAA= 21 NBB= 15.
|
|
Norm of the A-vectors is 4.2481185D-06 conv= 1.00D-05.
|
|
RLE energy= -0.4305730647
|
|
DE(Corr)= -0.43057299 E(CORR)= -534.72923586 Delta=-9.21D-08
|
|
NORM(A)= 0.10974216D+01
|
|
CI/CC converged in 17 iterations to DelEn=-9.21D-08 Conv= 1.00D-07 ErrA1= 4.25D-06 Conv= 1.00D-05
|
|
Dominant configurations:
|
|
***********************
|
|
Spin Case I J A B Value
|
|
BB 11 13 0.212586D+00
|
|
Largest amplitude= 2.13D-01
|
|
Time for triples= 65427.89 seconds.
|
|
T4(CCSD)= -0.21279491D-01
|
|
T5(CCSD)= 0.22501584D-02
|
|
CCSD(T)= -0.53474826519D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 05:16:02 2019, MaxMem= 13421772800 cpu: 68966.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (?A) (SG)
|
|
(?A) (?A) (?A)
|
|
Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (?B) (?B)
|
|
(?B) (PI) (PI) (SG) (PI) (PI) (?C) (?C) (?C) (?C)
|
|
(PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (?D)
|
|
(?D) (?E) (?D) (?D) (?E) (?E) (PI) (PI) (SG) (?F)
|
|
(PHI) (PHI) (?F) (?F) (PI) (PI) (?G) (?G) (?G)
|
|
(?G) (PI) (PI) (?G) (?G) (PI) (PI) (PI) (PI) (PHI)
|
|
(PHI) (?H) (?H) (?H) (SG) (PI) (PI) (SG) (PI)
|
|
(PI) (SG) (SG) (?D) (?D) (?I) (?I) (?D) (?I) (?D)
|
|
(DLTA) (DLTA) (PI) (PI) (SG) (SG)
|
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
|
Alpha occ. eigenvalues -- -104.91725 -20.70308 -10.63735 -8.10436 -8.10357
|
|
Alpha occ. eigenvalues -- -8.10078 -1.46939 -1.06484 -0.73199 -0.66599
|
|
Alpha occ. eigenvalues -- -0.65968 -0.48246 -0.45833
|
|
Alpha virt. eigenvalues -- 0.06186 0.10792 0.10828 0.11074 0.15666
|
|
Alpha virt. eigenvalues -- 0.18414 0.18696 0.19396 0.32686 0.32765
|
|
Alpha virt. eigenvalues -- 0.32992 0.40975 0.41896 0.50662 0.59290
|
|
Alpha virt. eigenvalues -- 0.59967 0.63485 0.69138 0.69148 0.73739
|
|
Alpha virt. eigenvalues -- 0.76122 0.77452 0.88383 0.88388 0.90832
|
|
Alpha virt. eigenvalues -- 0.93132 1.00054 1.08420 1.10408 1.12795
|
|
Alpha virt. eigenvalues -- 1.14289 1.15911 1.15913 1.27417 1.27445
|
|
Alpha virt. eigenvalues -- 1.49261 1.50266 1.71201 1.97668 2.04944
|
|
Alpha virt. eigenvalues -- 2.04946 2.08628 2.08691 2.20295 2.23566
|
|
Alpha virt. eigenvalues -- 2.31097 2.31319 2.34183 2.42120 2.46563
|
|
Alpha virt. eigenvalues -- 2.47876 2.50814 2.50844 2.59190 2.60480
|
|
Alpha virt. eigenvalues -- 2.91968 2.93092 3.02037 3.02038 3.05963
|
|
Alpha virt. eigenvalues -- 3.05988 3.11284 3.29057 3.38253 3.40348
|
|
Alpha virt. eigenvalues -- 3.51160 4.22346 4.28862 5.01440 6.32889
|
|
Alpha virt. eigenvalues -- 6.40633 6.40642 6.51486 6.51878 6.68473
|
|
Alpha virt. eigenvalues -- 6.72334 6.73231 6.92777 6.92828 7.12623
|
|
Alpha virt. eigenvalues -- 7.18565 7.57449 11.32113
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -104.91725 -20.70308 -10.63735 -8.10436 -8.10357
|
|
1 1 Cl 1S 0.99954 0.00002 -0.28120 -0.00182 0.00000
|
|
2 2S 0.00195 0.00023 0.97889 0.00700 0.00000
|
|
3 3S 0.00018 0.00050 -0.00730 -0.00129 0.00000
|
|
4 4S -0.00042 -0.00048 0.07938 -0.00174 0.00000
|
|
5 5S 0.00010 -0.00156 0.00060 0.01144 0.00000
|
|
6 6S 0.00007 -0.00051 -0.00119 0.00318 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.97372
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ -0.00008 0.00002 -0.00540 0.97158 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 -0.00558
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ -0.00015 -0.00046 0.00167 -0.01096 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.05679
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00008 0.00022 -0.00194 0.06226 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00106
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ -0.00006 0.00127 0.00120 -0.00423 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 -0.00053
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ -0.00001 -0.00003 0.00005 -0.00088 0.00000
|
|
22 12D 0 0.00001 0.00006 0.00106 -0.00149 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00103
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 -0.00010 0.00001 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00006 0.00059 -0.00155 0.00359 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00133
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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40 15F+2 0.00000 0.00000 0.00001 -0.00004 0.00000
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41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 15F+3 0.00000 0.00000 0.00000 0.00000 -0.00004
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43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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44 16F 0 -0.00001 -0.00017 0.00035 -0.00171 0.00000
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46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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47 16F+2 0.00000 0.00000 0.00001 0.00003 0.00000
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48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00003
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50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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51 2 O 1S 0.00001 0.97702 -0.00007 0.00032 0.00000
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52 2S 0.00003 -0.00920 0.00018 0.00068 0.00000
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53 3S 0.00000 0.04311 -0.00005 0.00000 0.00000
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54 4S -0.00016 0.00452 0.00199 -0.00989 0.00000
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55 5S -0.00010 0.00042 0.00117 -0.00579 0.00000
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56 6PX 0.00000 0.00000 0.00000 0.00000 0.00005
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57 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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59 7PX 0.00000 0.00000 0.00000 0.00000 0.00009
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60 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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61 7PZ -0.00002 -0.00156 0.00070 -0.00140 0.00000
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62 8PX 0.00000 0.00000 0.00000 0.00000 0.00135
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63 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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64 8PZ -0.00014 0.00165 0.00152 -0.00729 0.00000
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65 9PX 0.00000 0.00000 0.00000 0.00000 0.00014
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66 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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67 9PZ -0.00002 0.00015 0.00026 -0.00119 0.00000
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69 10D+1 0.00000 0.00000 0.00000 0.00000 0.00001
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70 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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72 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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80 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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81 12D+2 0.00000 -0.00002 0.00000 0.00001 0.00000
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82 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 13F 0 0.00000 -0.00006 0.00000 0.00009 0.00000
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84 13F+1 0.00000 0.00000 0.00000 0.00000 -0.00007
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85 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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86 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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87 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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89 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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90 14F 0 -0.00001 0.00010 -0.00011 0.00009 0.00000
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91 14F+1 0.00000 0.00000 0.00000 0.00000 0.00038
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92 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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93 14F+2 0.00000 0.00000 -0.00001 0.00000 0.00000
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96 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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6 7 8 9 10
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O O O O O
|
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Eigenvalues -- -8.10078 -1.46939 -1.06484 -0.73199 -0.66599
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1 1 Cl 1S 0.00000 0.04028 0.07229 0.00000 0.01648
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2 2S 0.00000 -0.14579 -0.26698 0.00000 -0.06428
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3 3S 0.00000 0.28632 0.53352 0.00000 0.12560
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4 4S 0.00000 0.02918 0.06639 0.00000 0.02211
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5 5S 0.00000 0.10230 0.35245 0.00000 0.17533
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6 6S 0.00000 -0.01838 0.00808 0.00000 0.03806
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7 7PX 0.00000 0.00000 0.00000 -0.13940 0.00000
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8 7PY 0.97347 0.00000 0.00000 0.00000 0.00000
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9 7PZ 0.00000 0.05885 -0.03274 0.00000 -0.17571
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10 8PX 0.00000 0.00000 0.00000 0.28881 0.00000
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11 8PY -0.00584 0.00000 0.00000 0.00000 0.00000
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12 8PZ 0.00000 -0.08874 0.05894 0.00000 0.35305
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13 9PX 0.00000 0.00000 0.00000 0.13674 0.00000
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14 9PY 0.05737 0.00000 0.00000 0.00000 0.00000
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15 9PZ 0.00000 -0.04857 0.03159 0.00000 0.16673
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16 10PX 0.00000 0.00000 0.00000 0.11013 0.00000
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17 10PY 0.00118 0.00000 0.00000 0.00000 0.00000
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19 11PX 0.00000 0.00000 0.00000 -0.00063 0.00000
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20 11PY -0.00057 0.00000 0.00000 0.00000 0.00000
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21 11PZ 0.00000 0.00274 0.00071 0.00000 -0.00501
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22 12D 0 0.00000 0.02678 -0.00944 0.00000 -0.04338
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24 12D-1 -0.00096 0.00000 0.00000 0.00000 0.00000
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 13D+1 0.00000 0.00000 0.00000 -0.02253 0.00000
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29 13D-1 0.00130 0.00000 0.00000 0.00000 0.00000
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30 13D+2 0.00000 -0.00123 -0.00038 0.00000 0.00097
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 14D 0 0.00000 -0.01101 0.00029 0.00000 0.00071
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33 14D+1 0.00000 0.00000 0.00000 0.01561 0.00000
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34 14D-1 0.00043 0.00000 0.00000 0.00000 0.00000
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35 14D+2 0.00000 -0.00042 0.00046 0.00000 0.00041
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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39 15F-1 0.00035 0.00000 0.00000 0.00000 0.00000
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41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 15F+3 0.00000 0.00000 0.00000 -0.00034 0.00000
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43 15F-3 -0.00004 0.00000 0.00000 0.00000 0.00000
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44 16F 0 0.00000 -0.00131 -0.00258 0.00000 0.00384
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45 16F+1 0.00000 0.00000 0.00000 -0.00247 0.00000
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46 16F-1 -0.00088 0.00000 0.00000 0.00000 0.00000
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47 16F+2 0.00000 0.00063 0.00070 0.00000 -0.00014
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48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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49 16F+3 0.00000 0.00000 0.00000 -0.00089 0.00000
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50 16F-3 0.00003 0.00000 0.00000 0.00000 0.00000
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51 2 O 1S 0.00000 -0.17877 0.11780 0.00000 -0.04749
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52 2S 0.00000 0.44253 -0.30291 0.00000 0.12965
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53 3S 0.00000 0.12099 -0.08817 0.00000 0.04334
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54 4S 0.00000 0.28674 -0.25516 0.00000 0.13575
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55 5S 0.00000 0.02038 -0.01413 0.00000 0.00797
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56 6PX 0.00000 0.00000 0.00000 0.30289 0.00000
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57 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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58 6PZ 0.00000 0.05186 0.07081 0.00000 -0.25625
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59 7PX 0.00000 0.00000 0.00000 0.38738 0.00000
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60 7PY 0.00002 0.00000 0.00000 0.00000 0.00000
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61 7PZ 0.00000 0.08049 0.08498 0.00000 -0.33352
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62 8PX 0.00000 0.00000 0.00000 0.27506 0.00000
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63 8PY 0.00133 0.00000 0.00000 0.00000 0.00000
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64 8PZ 0.00000 0.04452 0.03113 0.00000 -0.22439
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65 9PX 0.00000 0.00000 0.00000 0.01634 0.00000
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66 9PY 0.00015 0.00000 0.00000 0.00000 0.00000
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67 9PZ 0.00000 0.00070 -0.00111 0.00000 -0.00944
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68 10D 0 0.00000 0.00429 0.00354 0.00000 -0.00896
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69 10D+1 0.00000 0.00000 0.00000 0.00551 0.00000
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70 10D-1 0.00001 0.00000 0.00000 0.00000 0.00000
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71 10D+2 0.00000 0.00051 -0.00028 0.00000 0.00005
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72 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 11D 0 0.00000 0.01973 0.00740 0.00000 -0.02741
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74 11D+1 0.00000 0.00000 0.00000 0.02321 0.00000
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75 11D-1 0.00024 0.00000 0.00000 0.00000 0.00000
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77 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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79 12D+1 0.00000 0.00000 0.00000 0.01953 0.00000
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80 12D-1 0.00111 0.00000 0.00000 0.00000 0.00000
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81 12D+2 0.00000 0.00158 -0.00223 0.00000 0.00046
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82 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 13F 0 0.00000 0.00336 0.00093 0.00000 -0.00506
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84 13F+1 0.00000 0.00000 0.00000 0.00399 0.00000
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85 13F-1 -0.00008 0.00000 0.00000 0.00000 0.00000
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86 13F+2 0.00000 -0.00024 -0.00039 0.00000 0.00137
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87 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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88 13F+3 0.00000 0.00000 0.00000 -0.00183 0.00000
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89 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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90 14F 0 0.00000 0.00566 0.00078 0.00000 -0.00455
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91 14F+1 0.00000 0.00000 0.00000 0.00809 0.00000
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92 14F-1 0.00041 0.00000 0.00000 0.00000 0.00000
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93 14F+2 0.00000 -0.00039 -0.00074 0.00000 0.00124
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94 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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95 14F+3 0.00000 0.00000 0.00000 -0.00188 0.00000
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96 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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11 12 13 14 15
|
|
O O O V V
|
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Eigenvalues -- -0.65968 -0.48246 -0.45833 0.06186 0.10792
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|
1 1 Cl 1S 0.00000 0.00000 0.00000 -0.01016 -0.01754
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2 2S 0.00000 0.00000 0.00000 0.05252 0.07590
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3 3S 0.00000 0.00000 0.00000 -0.05256 -0.13418
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4 4S 0.00000 0.00000 0.00000 0.00153 -0.04972
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5 5S 0.00000 0.00000 0.00000 -0.63656 -0.26466
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6 6S 0.00000 0.00000 0.00000 -2.62578 4.05216
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7 7PX 0.00000 -0.22602 0.00000 0.00000 0.00000
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8 7PY -0.24916 0.00000 0.08631 0.00000 0.00000
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9 7PZ 0.00000 0.00000 0.00000 -0.06412 0.02247
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10 8PX 0.00000 0.49898 0.00000 0.00000 0.00000
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11 8PY 0.53605 0.00000 -0.20154 0.00000 0.00000
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12 8PZ 0.00000 0.00000 0.00000 0.24355 0.03905
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13 9PX 0.00000 0.23032 0.00000 0.00000 0.00000
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14 9PY 0.24785 0.00000 -0.09031 0.00000 0.00000
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15 9PZ 0.00000 0.00000 0.00000 0.04976 -0.03360
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16 10PX 0.00000 0.32913 0.00000 0.00000 0.00000
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17 10PY 0.29317 0.00000 -0.17671 0.00000 0.00000
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18 10PZ 0.00000 0.00000 0.00000 0.88721 -1.30353
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19 11PX 0.00000 0.02398 0.00000 0.00000 0.00000
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20 11PY 0.01066 0.00000 -0.01041 0.00000 0.00000
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21 11PZ 0.00000 0.00000 0.00000 1.58881 -0.11309
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22 12D 0 0.00000 0.00000 0.00000 0.04548 -0.00947
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23 12D+1 0.00000 0.02086 0.00000 0.00000 0.00000
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24 12D-1 -0.01217 0.00000 -0.02576 0.00000 0.00000
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25 12D+2 0.00000 0.00000 0.00000 0.00117 -0.00076
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 13D 0 0.00000 0.00000 0.00000 -0.00072 0.08040
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28 13D+1 0.00000 0.02219 0.00000 0.00000 0.00000
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29 13D-1 -0.01377 0.00000 -0.02398 0.00000 0.00000
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30 13D+2 0.00000 0.00000 0.00000 0.00095 0.00174
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 14D 0 0.00000 0.00000 0.00000 -0.20727 0.35259
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33 14D+1 0.00000 0.00755 0.00000 0.00000 0.00000
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34 14D-1 0.00720 0.00000 0.01136 0.00000 0.00000
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35 14D+2 0.00000 0.00000 0.00000 0.00367 -0.00818
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 15F 0 0.00000 0.00000 0.00000 -0.00740 0.01457
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38 15F+1 0.00000 -0.00293 0.00000 0.00000 0.00000
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39 15F-1 0.00930 0.00000 0.01070 0.00000 0.00000
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40 15F+2 0.00000 0.00000 0.00000 -0.00023 0.00014
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41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 15F+3 0.00000 -0.00056 0.00000 0.00000 0.00000
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43 15F-3 -0.00062 0.00000 0.00042 0.00000 0.00000
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44 16F 0 0.00000 0.00000 0.00000 0.03909 -0.09008
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45 16F+1 0.00000 0.00212 0.00000 0.00000 0.00000
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46 16F-1 0.00031 0.00000 -0.00372 0.00000 0.00000
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47 16F+2 0.00000 0.00000 0.00000 -0.00084 -0.00016
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48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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49 16F+3 0.00000 -0.00108 0.00000 0.00000 0.00000
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50 16F-3 -0.00142 0.00000 0.00045 0.00000 0.00000
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51 2 O 1S 0.00000 0.00000 0.00000 -0.04101 0.02155
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52 2S 0.00000 0.00000 0.00000 0.09490 0.00019
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53 3S 0.00000 0.00000 0.00000 0.02717 -0.00836
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54 4S 0.00000 0.00000 0.00000 0.44206 -0.66922
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55 5S 0.00000 0.00000 0.00000 2.96193 -2.62257
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56 6PX 0.00000 -0.22380 0.00000 0.00000 0.00000
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57 6PY 0.08381 0.00000 0.37874 0.00000 0.00000
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58 6PZ 0.00000 0.00000 0.00000 0.08775 0.04827
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59 7PX 0.00000 -0.28509 0.00000 0.00000 0.00000
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60 7PY 0.11034 0.00000 0.48921 0.00000 0.00000
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61 7PZ 0.00000 0.00000 0.00000 0.10886 0.04909
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62 8PX 0.00000 -0.24461 0.00000 0.00000 0.00000
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63 8PY 0.06714 0.00000 0.33240 0.00000 0.00000
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64 8PZ 0.00000 0.00000 0.00000 0.54779 -0.33610
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65 9PX 0.00000 -0.04033 0.00000 0.00000 0.00000
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66 9PY -0.00251 0.00000 0.02036 0.00000 0.00000
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67 9PZ 0.00000 0.00000 0.00000 1.01158 -1.47672
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69 10D+1 0.00000 0.00052 0.00000 0.00000 0.00000
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70 10D-1 0.00468 0.00000 0.00321 0.00000 0.00000
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71 10D+2 0.00000 0.00000 0.00000 -0.00037 0.00010
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72 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 11D 0 0.00000 0.00000 0.00000 0.01492 -0.00448
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74 11D+1 0.00000 -0.00255 0.00000 0.00000 0.00000
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75 11D-1 0.01821 0.00000 0.01505 0.00000 0.00000
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76 11D+2 0.00000 0.00000 0.00000 -0.00141 0.00088
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77 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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78 12D 0 0.00000 0.00000 0.00000 0.12096 -0.08733
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79 12D+1 0.00000 -0.00733 0.00000 0.00000 0.00000
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80 12D-1 0.01447 0.00000 0.01625 0.00000 0.00000
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81 12D+2 0.00000 0.00000 0.00000 0.00448 -0.00366
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82 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 13F 0 0.00000 0.00000 0.00000 -0.00031 -0.00257
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84 13F+1 0.00000 -0.00059 0.00000 0.00000 0.00000
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85 13F-1 0.00246 0.00000 -0.00033 0.00000 0.00000
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86 13F+2 0.00000 0.00000 0.00000 -0.00058 -0.00034
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87 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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88 13F+3 0.00000 0.00141 0.00000 0.00000 0.00000
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89 13F-3 -0.00047 0.00000 -0.00499 0.00000 0.00000
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90 14F 0 0.00000 0.00000 0.00000 0.01679 0.01052
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91 14F+1 0.00000 -0.00303 0.00000 0.00000 0.00000
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92 14F-1 0.00520 0.00000 0.00437 0.00000 0.00000
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93 14F+2 0.00000 0.00000 0.00000 -0.00044 -0.00030
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94 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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95 14F+3 0.00000 0.00091 0.00000 0.00000 0.00000
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|
96 14F-3 -0.00094 0.00000 -0.00369 0.00000 0.00000
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.10828 0.11074 0.15666 0.18414 0.18696
|
|
1 1 Cl 1S 0.00000 0.00000 0.01062 0.01738 0.00000
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2 2S 0.00000 0.00000 0.00145 -0.09873 0.00000
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3 3S 0.00000 0.00000 0.16262 0.08507 0.00000
|
|
4 4S 0.00000 0.00000 0.02544 0.02667 0.00000
|
|
5 5S 0.00000 0.00000 -1.04970 1.33164 0.00000
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6 6S 0.00000 0.00000 -2.95731 -1.25072 0.00000
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7 7PX 0.00000 0.06095 0.00000 0.00000 0.00000
|
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8 7PY 0.06182 0.00000 0.00000 0.00000 0.00210
|
|
9 7PZ 0.00000 0.00000 0.13951 0.06311 0.00000
|
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10 8PX 0.00000 -0.02334 0.00000 0.00000 0.00000
|
|
11 8PY -0.02732 0.00000 0.00000 0.00000 0.01925
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V V V V V
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Eigenvalues -- 0.19396 0.32686 0.32765 0.32992 0.40975
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26 27 28 29 30
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V V V V V
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Eigenvalues -- 0.41896 0.50662 0.59290 0.59967 0.63485
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92 14F-1 0.00000 0.00000 -0.10583 0.00000 0.00000
|
|
93 14F+2 0.00000 0.00051 0.00000 0.00000 0.00316
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|
94 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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95 14F+3 0.00054 0.00000 0.00000 -0.00130 0.00000
|
|
96 14F-3 0.00000 0.00000 -0.00132 0.00000 0.00000
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|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 0.69138 0.69148 0.73739 0.76122 0.77452
|
|
1 1 Cl 1S 0.00419 0.00000 -0.04418 0.00000 0.00000
|
|
2 2S -0.00646 0.00000 -0.01605 0.00000 0.00000
|
|
3 3S 0.05259 0.00000 -0.71702 0.00000 0.00000
|
|
4 4S 0.00456 0.00000 -0.08208 0.00000 0.00000
|
|
5 5S -0.11937 0.00000 3.13348 0.00000 0.00000
|
|
6 6S 0.36764 0.00000 -0.83694 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.04608
|
|
8 7PY 0.00000 0.00000 0.00000 0.04804 0.00000
|
|
9 7PZ -0.00980 0.00000 0.03374 0.00000 0.00000
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|
10 8PX 0.00000 0.00000 0.00000 0.00000 -0.48487
|
|
11 8PY 0.00000 0.00000 0.00000 -0.49959 0.00000
|
|
12 8PZ 0.16233 0.00000 -1.31752 0.00000 0.00000
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|
13 9PX 0.00000 0.00000 0.00000 0.00000 -0.01062
|
|
14 9PY 0.00000 0.00000 0.00000 -0.01117 0.00000
|
|
15 9PZ 0.00123 0.00000 0.05456 0.00000 0.00000
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|
16 10PX 0.00000 0.00000 0.00000 0.00000 -0.83072
|
|
17 10PY 0.00000 0.00000 0.00000 -0.80153 0.00000
|
|
18 10PZ -0.42494 0.00000 1.14994 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 -0.67595
|
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20 11PY 0.00000 0.00000 0.00000 -0.68254 0.00000
|
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21 11PZ -0.00751 0.00000 -0.10097 0.00000 0.00000
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22 12D 0 -0.00216 0.00000 -0.03142 0.00000 0.00000
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23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.13221
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24 12D-1 0.00000 0.00000 0.00000 -0.12713 0.00000
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25 12D+2 -0.02200 0.00000 -0.00114 0.00000 0.00000
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26 12D-2 0.00000 -0.02199 0.00000 0.00000 0.00000
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27 13D 0 0.02247 0.00000 -0.15415 0.00000 0.00000
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28 13D+1 0.00000 0.00000 0.00000 0.00000 -0.23691
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29 13D-1 0.00000 0.00000 0.00000 -0.22320 0.00000
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30 13D+2 0.02987 0.00000 -0.00707 0.00000 0.00000
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31 13D-2 0.00000 0.02960 0.00000 0.00000 0.00000
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32 14D 0 0.14458 0.00000 -0.27347 0.00000 0.00000
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33 14D+1 0.00000 0.00000 0.00000 0.00000 1.47975
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34 14D-1 0.00000 0.00000 0.00000 1.45678 0.00000
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35 14D+2 -0.54765 0.00000 -0.03221 0.00000 0.00000
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36 14D-2 0.00000 -0.55039 0.00000 0.00000 0.00000
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37 15F 0 0.00996 0.00000 -0.06337 0.00000 0.00000
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38 15F+1 0.00000 0.00000 0.00000 0.00000 0.05269
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39 15F-1 0.00000 0.00000 0.00000 0.05070 0.00000
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40 15F+2 -0.00605 0.00000 0.00027 0.00000 0.00000
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41 15F-2 0.00000 -0.00591 0.00000 0.00000 0.00000
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00083
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43 15F-3 0.00000 0.00000 0.00000 0.00085 0.00000
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44 16F 0 -0.04235 0.00000 0.27566 0.00000 0.00000
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|
45 16F+1 0.00000 0.00000 0.00000 0.00000 -0.30058
|
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46 16F-1 0.00000 0.00000 0.00000 -0.29280 0.00000
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|
47 16F+2 -0.02936 0.00000 -0.00404 0.00000 0.00000
|
|
48 16F-2 0.00000 -0.02985 0.00000 0.00000 0.00000
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49 16F+3 0.00000 0.00000 0.00000 0.00000 -0.00251
|
|
50 16F-3 0.00000 0.00000 0.00000 -0.00249 0.00000
|
|
51 2 O 1S 0.00143 0.00000 0.02359 0.00000 0.00000
|
|
52 2S 0.01853 0.00000 -0.02226 0.00000 0.00000
|
|
53 3S 0.00305 0.00000 -0.00687 0.00000 0.00000
|
|
54 4S -0.26968 0.00000 0.58581 0.00000 0.00000
|
|
55 5S -0.22709 0.00000 -0.96342 0.00000 0.00000
|
|
56 6PX 0.00000 0.00000 0.00000 0.00000 0.05564
|
|
57 6PY 0.00000 0.00000 0.00000 0.05546 0.00000
|
|
58 6PZ 0.00551 0.00000 -0.08491 0.00000 0.00000
|
|
59 7PX 0.00000 0.00000 0.00000 0.00000 0.10993
|
|
60 7PY 0.00000 0.00000 0.00000 0.11635 0.00000
|
|
61 7PZ -0.00680 0.00000 -0.05122 0.00000 0.00000
|
|
62 8PX 0.00000 0.00000 0.00000 0.00000 0.54621
|
|
63 8PY 0.00000 0.00000 0.00000 0.51395 0.00000
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|
64 8PZ -0.05073 0.00000 -0.48059 0.00000 0.00000
|
|
65 9PX 0.00000 0.00000 0.00000 0.00000 1.23044
|
|
66 9PY 0.00000 0.00000 0.00000 1.23358 0.00000
|
|
67 9PZ -0.03007 0.00000 -0.82452 0.00000 0.00000
|
|
68 10D 0 -0.00033 0.00000 -0.01879 0.00000 0.00000
|
|
69 10D+1 0.00000 0.00000 0.00000 0.00000 0.03553
|
|
70 10D-1 0.00000 0.00000 0.00000 0.03503 0.00000
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|
71 10D+2 0.04026 0.00000 0.00396 0.00000 0.00000
|
|
72 10D-2 0.00000 0.04052 0.00000 0.00000 0.00000
|
|
73 11D 0 -0.00322 0.00000 0.03879 0.00000 0.00000
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|
74 11D+1 0.00000 0.00000 0.00000 0.00000 -0.05978
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|
75 11D-1 0.00000 0.00000 0.00000 -0.05942 0.00000
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|
76 11D+2 -0.11211 0.00000 -0.01084 0.00000 0.00000
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|
77 11D-2 0.00000 -0.11309 0.00000 0.00000 0.00000
|
|
78 12D 0 0.07280 0.00000 -1.38331 0.00000 0.00000
|
|
79 12D+1 0.00000 0.00000 0.00000 0.00000 1.62366
|
|
80 12D-1 0.00000 0.00000 0.00000 1.61963 0.00000
|
|
81 12D+2 1.15132 0.00000 0.09454 0.00000 0.00000
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|
82 12D-2 0.00000 1.15825 0.00000 0.00000 0.00000
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|
83 13F 0 -0.00257 0.00000 0.02167 0.00000 0.00000
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|
84 13F+1 0.00000 0.00000 0.00000 0.00000 -0.01237
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|
85 13F-1 0.00000 0.00000 0.00000 -0.01283 0.00000
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|
86 13F+2 -0.00236 0.00000 0.00070 0.00000 0.00000
|
|
87 13F-2 0.00000 -0.00234 0.00000 0.00000 0.00000
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|
88 13F+3 0.00000 0.00000 0.00000 0.00000 -0.00083
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|
89 13F-3 0.00000 0.00000 0.00000 -0.00086 0.00000
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|
90 14F 0 0.01881 0.00000 -0.19536 0.00000 0.00000
|
|
91 14F+1 0.00000 0.00000 0.00000 0.00000 0.11131
|
|
92 14F-1 0.00000 0.00000 0.00000 0.11166 0.00000
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|
93 14F+2 0.01807 0.00000 -0.00079 0.00000 0.00000
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|
94 14F-2 0.00000 0.01819 0.00000 0.00000 0.00000
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|
95 14F+3 0.00000 0.00000 0.00000 0.00000 0.00208
|
|
96 14F-3 0.00000 0.00000 0.00000 0.00211 0.00000
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 0.88383 0.88388 0.90832 0.93132 1.00054
|
|
1 1 Cl 1S 0.00052 0.00000 0.00000 0.00000 0.04148
|
|
2 2S -0.00018 0.00000 0.00000 0.00000 0.11152
|
|
3 3S 0.00833 0.00000 0.00000 0.00000 0.89814
|
|
4 4S 0.00147 0.00000 0.00000 0.00000 0.26171
|
|
5 5S 0.04750 0.00000 0.00000 0.00000 -6.31888
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|
6 6S 0.01046 0.00000 0.00000 0.00000 -4.20988
|
|
7 7PX 0.00000 0.00000 0.00000 -0.00533 0.00000
|
|
8 7PY 0.00000 0.00000 0.00221 0.00000 0.00000
|
|
9 7PZ 0.00154 0.00000 0.00000 0.00000 0.04492
|
|
10 8PX 0.00000 0.00000 0.00000 0.06946 0.00000
|
|
11 8PY 0.00000 0.00000 0.04160 0.00000 0.00000
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|
12 8PZ -0.02724 0.00000 0.00000 0.00000 1.33547
|
|
13 9PX 0.00000 0.00000 0.00000 0.00599 0.00000
|
|
14 9PY 0.00000 0.00000 -0.00061 0.00000 0.00000
|
|
15 9PZ -0.00053 0.00000 0.00000 0.00000 -0.18149
|
|
16 10PX 0.00000 0.00000 0.00000 -0.19912 0.00000
|
|
17 10PY 0.00000 0.00000 -0.22926 0.00000 0.00000
|
|
18 10PZ -0.00259 0.00000 0.00000 0.00000 4.03736
|
|
19 11PX 0.00000 0.00000 0.00000 -0.02044 0.00000
|
|
20 11PY 0.00000 0.00000 -0.02890 0.00000 0.00000
|
|
21 11PZ -0.00063 0.00000 0.00000 0.00000 0.74357
|
|
22 12D 0 0.00158 0.00000 0.00000 0.00000 -0.13119
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|
23 12D+1 0.00000 0.00000 0.00000 -0.18217 0.00000
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|
24 12D-1 0.00000 0.00000 -0.18302 0.00000 0.00000
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|
25 12D+2 0.21248 0.00000 0.00000 0.00000 -0.00122
|
|
26 12D-2 0.00000 0.21252 0.00000 0.00000 0.00000
|
|
27 13D 0 0.01059 0.00000 0.00000 0.00000 -1.41905
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|
28 13D+1 0.00000 0.00000 0.00000 -0.88709 0.00000
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|
29 13D-1 0.00000 0.00000 -0.88205 0.00000 0.00000
|
|
30 13D+2 1.16484 0.00000 0.00000 0.00000 0.00283
|
|
31 13D-2 0.00000 1.16494 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00906 0.00000 0.00000 0.00000 -0.41364
|
|
33 14D+1 0.00000 0.00000 0.00000 1.02162 0.00000
|
|
34 14D-1 0.00000 0.00000 1.04876 0.00000 0.00000
|
|
35 14D+2 -0.93973 0.00000 0.00000 0.00000 0.00172
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|
36 14D-2 0.00000 -0.93969 0.00000 0.00000 0.00000
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|
37 15F 0 -0.00076 0.00000 0.00000 0.00000 0.14386
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38 15F+1 0.00000 0.00000 0.00000 0.02680 0.00000
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39 15F-1 0.00000 0.00000 0.02793 0.00000 0.00000
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40 15F+2 -0.00678 0.00000 0.00000 0.00000 0.00032
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|
41 15F-2 0.00000 -0.00681 0.00000 0.00000 0.00000
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42 15F+3 0.00000 0.00000 0.00000 0.00019 0.00000
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43 15F-3 0.00000 0.00000 0.00021 0.00000 0.00000
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|
44 16F 0 0.00080 0.00000 0.00000 0.00000 -0.16298
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|
45 16F+1 0.00000 0.00000 0.00000 -0.11800 0.00000
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|
46 16F-1 0.00000 0.00000 -0.12043 0.00000 0.00000
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|
47 16F+2 -0.00874 0.00000 0.00000 0.00000 -0.00261
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|
48 16F-2 0.00000 -0.00863 0.00000 0.00000 0.00000
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49 16F+3 0.00000 0.00000 0.00000 -0.00145 0.00000
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|
50 16F-3 0.00000 0.00000 -0.00134 0.00000 0.00000
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|
51 2 O 1S 0.00071 0.00000 0.00000 0.00000 -0.09940
|
|
52 2S 0.00032 0.00000 0.00000 0.00000 0.19837
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|
53 3S 0.00014 0.00000 0.00000 0.00000 0.03476
|
|
54 4S -0.00432 0.00000 0.00000 0.00000 2.19392
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|
55 5S -0.04072 0.00000 0.00000 0.00000 7.17945
|
|
56 6PX 0.00000 0.00000 0.00000 -0.18828 0.00000
|
|
57 6PY 0.00000 0.00000 -0.18034 0.00000 0.00000
|
|
58 6PZ -0.00184 0.00000 0.00000 0.00000 -0.04029
|
|
59 7PX 0.00000 0.00000 0.00000 -0.53545 0.00000
|
|
60 7PY 0.00000 0.00000 -0.53430 0.00000 0.00000
|
|
61 7PZ -0.00067 0.00000 0.00000 0.00000 -0.34979
|
|
62 8PX 0.00000 0.00000 0.00000 1.19792 0.00000
|
|
63 8PY 0.00000 0.00000 1.23821 0.00000 0.00000
|
|
64 8PZ -0.03039 0.00000 0.00000 0.00000 4.59115
|
|
65 9PX 0.00000 0.00000 0.00000 -0.18432 0.00000
|
|
66 9PY 0.00000 0.00000 -0.16833 0.00000 0.00000
|
|
67 9PZ -0.01940 0.00000 0.00000 0.00000 1.71972
|
|
68 10D 0 -0.00008 0.00000 0.00000 0.00000 -0.04617
|
|
69 10D+1 0.00000 0.00000 0.00000 -0.01062 0.00000
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|
70 10D-1 0.00000 0.00000 -0.00970 0.00000 0.00000
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|
71 10D+2 -0.00105 0.00000 0.00000 0.00000 -0.00238
|
|
72 10D-2 0.00000 -0.00107 0.00000 0.00000 0.00000
|
|
73 11D 0 0.00161 0.00000 0.00000 0.00000 0.24698
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|
74 11D+1 0.00000 0.00000 0.00000 0.09520 0.00000
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75 11D-1 0.00000 0.00000 0.09367 0.00000 0.00000
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76 11D+2 0.02689 0.00000 0.00000 0.00000 0.00097
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|
77 11D-2 0.00000 0.02691 0.00000 0.00000 0.00000
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78 12D 0 -0.03133 0.00000 0.00000 0.00000 1.12967
|
|
79 12D+1 0.00000 0.00000 0.00000 -0.32481 0.00000
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|
80 12D-1 0.00000 0.00000 -0.28342 0.00000 0.00000
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|
81 12D+2 0.00836 0.00000 0.00000 0.00000 -0.01138
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|
82 12D-2 0.00000 0.00809 0.00000 0.00000 0.00000
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83 13F 0 0.00046 0.00000 0.00000 0.00000 -0.02231
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84 13F+1 0.00000 0.00000 0.00000 0.00587 0.00000
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|
85 13F-1 0.00000 0.00000 0.00676 0.00000 0.00000
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86 13F+2 -0.00404 0.00000 0.00000 0.00000 0.00064
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|
87 13F-2 0.00000 -0.00406 0.00000 0.00000 0.00000
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88 13F+3 0.00000 0.00000 0.00000 0.00235 0.00000
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|
89 13F-3 0.00000 0.00000 0.00234 0.00000 0.00000
|
|
90 14F 0 -0.00268 0.00000 0.00000 0.00000 0.31785
|
|
91 14F+1 0.00000 0.00000 0.00000 -0.01371 0.00000
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|
92 14F-1 0.00000 0.00000 -0.01251 0.00000 0.00000
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|
93 14F+2 0.03721 0.00000 0.00000 0.00000 -0.00185
|
|
94 14F-2 0.00000 0.03720 0.00000 0.00000 0.00000
|
|
95 14F+3 0.00000 0.00000 0.00000 -0.00451 0.00000
|
|
96 14F-3 0.00000 0.00000 -0.00440 0.00000 0.00000
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 1.08420 1.10408 1.12795 1.14289 1.15911
|
|
1 1 Cl 1S 0.05495 0.00000 0.00000 -0.04200 0.00000
|
|
2 2S 0.16539 0.00000 0.00000 -0.08996 0.00000
|
|
3 3S 1.19039 0.00000 0.00000 -0.81499 0.00000
|
|
4 4S 0.15482 0.00000 0.00000 0.04044 0.00000
|
|
5 5S -1.70386 0.00000 0.00000 -3.12466 0.00000
|
|
6 6S -2.79536 0.00000 0.00000 -3.54921 0.00000
|
|
7 7PX 0.00000 0.00000 0.01819 0.00000 0.00000
|
|
8 7PY 0.00000 0.02008 0.00000 0.00000 -0.00006
|
|
9 7PZ 0.08066 0.00000 0.00000 0.02167 0.00000
|
|
10 8PX 0.00000 0.00000 -0.19632 0.00000 0.00000
|
|
11 8PY 0.00000 -0.19916 0.00000 0.00000 -0.00920
|
|
12 8PZ -0.57962 0.00000 0.00000 1.60850 0.00000
|
|
13 9PX 0.00000 0.00000 -0.00742 0.00000 0.00000
|
|
14 9PY 0.00000 -0.00894 0.00000 0.00000 0.00163
|
|
15 9PZ -0.13075 0.00000 0.00000 -0.17038 0.00000
|
|
16 10PX 0.00000 0.00000 -1.29313 0.00000 0.00000
|
|
17 10PY 0.00000 -1.31817 0.00000 0.00000 -0.01516
|
|
18 10PZ 2.77361 0.00000 0.00000 2.28558 0.00000
|
|
19 11PX 0.00000 0.00000 0.22083 0.00000 0.00000
|
|
20 11PY 0.00000 0.22210 0.00000 0.00000 0.00264
|
|
21 11PZ 0.84102 0.00000 0.00000 0.79542 0.00000
|
|
22 12D 0 0.23696 0.00000 0.00000 0.07590 0.00000
|
|
23 12D+1 0.00000 0.00000 0.07515 0.00000 0.00000
|
|
24 12D-1 0.00000 0.07770 0.00000 0.00000 0.00094
|
|
25 12D+2 -0.00344 0.00000 0.00000 0.00388 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.75616 0.00000 0.00000 -0.51821 0.00000
|
|
28 13D+1 0.00000 0.00000 0.84990 0.00000 0.00000
|
|
29 13D-1 0.00000 0.86526 0.00000 0.00000 0.01553
|
|
30 13D+2 -0.00909 0.00000 0.00000 0.00832 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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32 14D 0 -1.96669 0.00000 0.00000 -0.61945 0.00000
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|
33 14D+1 0.00000 0.00000 0.45923 0.00000 0.00000
|
|
34 14D-1 0.00000 0.46258 0.00000 0.00000 0.00565
|
|
35 14D+2 0.00923 0.00000 0.00000 -0.01233 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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37 15F 0 -0.00865 0.00000 0.00000 -0.04090 0.00000
|
|
38 15F+1 0.00000 0.00000 -0.03245 0.00000 0.00000
|
|
39 15F-1 0.00000 -0.03153 0.00000 0.00000 -0.00111
|
|
40 15F+2 0.00178 0.00000 0.00000 -0.00788 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 15F+3 0.00000 0.00000 0.00628 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00428 0.00000 0.00000 -0.18135
|
|
44 16F 0 0.30357 0.00000 0.00000 0.71635 0.00000
|
|
45 16F+1 0.00000 0.00000 0.08017 0.00000 0.00000
|
|
46 16F-1 0.00000 0.06804 0.00000 0.00000 0.00782
|
|
47 16F+2 -0.00821 0.00000 0.00000 0.05024 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 -0.03654 0.00000 0.00000
|
|
50 16F-3 0.00000 -0.02434 0.00000 0.00000 1.10629
|
|
51 2 O 1S 0.01260 0.00000 0.00000 -0.04224 0.00000
|
|
52 2S -0.06089 0.00000 0.00000 0.13771 0.00000
|
|
53 3S -0.03217 0.00000 0.00000 0.01881 0.00000
|
|
54 4S 1.83341 0.00000 0.00000 1.69366 0.00000
|
|
55 5S 3.16101 0.00000 0.00000 5.33510 0.00000
|
|
56 6PX 0.00000 0.00000 -0.16266 0.00000 0.00000
|
|
57 6PY 0.00000 -0.15421 0.00000 0.00000 -0.00375
|
|
58 6PZ -0.21520 0.00000 0.00000 -0.12669 0.00000
|
|
59 7PX 0.00000 0.00000 -0.66445 0.00000 0.00000
|
|
60 7PY 0.00000 -0.65351 0.00000 0.00000 -0.01571
|
|
61 7PZ -0.36543 0.00000 0.00000 -0.43205 0.00000
|
|
62 8PX 0.00000 0.00000 2.02147 0.00000 0.00000
|
|
63 8PY 0.00000 2.03290 0.00000 0.00000 0.03895
|
|
64 8PZ 1.11480 0.00000 0.00000 3.74938 0.00000
|
|
65 9PX 0.00000 0.00000 -0.13039 0.00000 0.00000
|
|
66 9PY 0.00000 -0.12405 0.00000 0.00000 -0.00465
|
|
67 9PZ 0.17874 0.00000 0.00000 1.12912 0.00000
|
|
68 10D 0 -0.01035 0.00000 0.00000 -0.00675 0.00000
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69 10D+1 0.00000 0.00000 0.01461 0.00000 0.00000
|
|
70 10D-1 0.00000 0.01442 0.00000 0.00000 0.00047
|
|
71 10D+2 0.00020 0.00000 0.00000 -0.00124 0.00000
|
|
72 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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73 11D 0 0.19514 0.00000 0.00000 0.07206 0.00000
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|
74 11D+1 0.00000 0.00000 -0.09331 0.00000 0.00000
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75 11D-1 0.00000 -0.09346 0.00000 0.00000 -0.00222
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76 11D+2 0.00207 0.00000 0.00000 -0.00061 0.00000
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77 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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78 12D 0 -0.85977 0.00000 0.00000 1.68906 0.00000
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79 12D+1 0.00000 0.00000 1.35436 0.00000 0.00000
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80 12D-1 0.00000 1.37122 0.00000 0.00000 0.02569
|
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81 12D+2 -0.00522 0.00000 0.00000 0.01774 0.00000
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82 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 13F 0 0.01384 0.00000 0.00000 -0.01302 0.00000
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84 13F+1 0.00000 0.00000 -0.01316 0.00000 0.00000
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85 13F-1 0.00000 -0.01233 0.00000 0.00000 -0.00007
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86 13F+2 0.00166 0.00000 0.00000 0.00149 0.00000
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87 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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88 13F+3 0.00000 0.00000 0.00303 0.00000 0.00000
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89 13F-3 0.00000 0.00287 0.00000 0.00000 -0.00856
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90 14F 0 -0.02858 0.00000 0.00000 0.13136 0.00000
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91 14F+1 0.00000 0.00000 0.05709 0.00000 0.00000
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92 14F-1 0.00000 0.05525 0.00000 0.00000 0.00015
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93 14F+2 -0.00109 0.00000 0.00000 -0.00576 0.00000
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94 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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95 14F+3 0.00000 0.00000 -0.01123 0.00000 0.00000
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96 14F-3 0.00000 -0.01030 0.00000 0.00000 0.05869
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46 47 48 49 50
|
|
V V V V V
|
|
Eigenvalues -- 1.15913 1.27417 1.27445 1.49261 1.50266
|
|
1 1 Cl 1S 0.00000 0.00000 0.00230 0.00000 0.00000
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2 2S 0.00000 0.00000 0.00645 0.00000 0.00000
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3 3S 0.00000 0.00000 0.04853 0.00000 0.00000
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4 4S 0.00000 0.00000 0.00134 0.00000 0.00000
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5 5S 0.00000 0.00000 0.08678 0.00000 0.00000
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6 6S 0.00000 0.00000 0.09591 0.00000 0.00000
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7 7PX 0.00006 0.00000 0.00000 0.00000 0.02150
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8 7PY 0.00000 0.00000 0.00000 0.02050 0.00000
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9 7PZ 0.00000 0.00000 -0.00143 0.00000 0.00000
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10 8PX -0.01122 0.00000 0.00000 0.00000 -0.17505
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11 8PY 0.00000 0.00000 0.00000 -0.16898 0.00000
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12 8PZ 0.00000 0.00000 -0.07221 0.00000 0.00000
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13 9PX 0.00162 0.00000 0.00000 0.00000 -0.01337
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14 9PY 0.00000 0.00000 0.00000 -0.01251 0.00000
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15 9PZ 0.00000 0.00000 0.00832 0.00000 0.00000
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16 10PX -0.02884 0.00000 0.00000 0.00000 -2.35733
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17 10PY 0.00000 0.00000 0.00000 -2.34859 0.00000
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18 10PZ 0.00000 0.00000 -0.04072 0.00000 0.00000
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19 11PX 0.00502 0.00000 0.00000 0.00000 -0.05993
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20 11PY 0.00000 0.00000 0.00000 -0.06229 0.00000
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21 11PZ 0.00000 0.00000 -0.02351 0.00000 0.00000
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22 12D 0 0.00000 0.00000 -0.00199 0.00000 0.00000
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23 12D+1 0.00167 0.00000 0.00000 0.00000 0.06390
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24 12D-1 0.00000 0.00000 0.00000 0.06065 0.00000
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25 12D+2 0.00000 0.00000 0.01397 0.00000 0.00000
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26 12D-2 0.00000 0.01414 0.00000 0.00000 0.00000
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27 13D 0 0.00000 0.00000 0.02226 0.00000 0.00000
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28 13D+1 0.02442 0.00000 0.00000 0.00000 0.70034
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29 13D-1 0.00000 0.00000 0.00000 0.68899 0.00000
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30 13D+2 0.00000 0.00000 0.05630 0.00000 0.00000
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31 13D-2 0.00000 0.05653 0.00000 0.00000 0.00000
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32 14D 0 0.00000 0.00000 0.00357 0.00000 0.00000
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33 14D+1 0.01082 0.00000 0.00000 0.00000 1.78708
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34 14D-1 0.00000 0.00000 0.00000 1.78504 0.00000
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35 14D+2 0.00000 0.00000 -0.32293 0.00000 0.00000
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36 14D-2 0.00000 -0.32315 0.00000 0.00000 0.00000
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37 15F 0 0.00000 0.00000 0.00173 0.00000 0.00000
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38 15F+1 -0.00148 0.00000 0.00000 0.00000 0.15823
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39 15F-1 0.00000 0.00000 0.00000 0.15864 0.00000
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40 15F+2 0.00000 0.00000 -0.17791 0.00000 0.00000
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41 15F-2 0.00000 -0.17809 0.00000 0.00000 0.00000
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42 15F+3 -0.18129 0.00000 0.00000 0.00000 -0.00084
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43 15F-3 0.00000 0.00000 0.00000 -0.00085 0.00000
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44 16F 0 0.00000 0.00000 -0.02611 0.00000 0.00000
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45 16F+1 0.00888 0.00000 0.00000 0.00000 -1.90382
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46 16F-1 0.00000 0.00000 0.00000 -1.90119 0.00000
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47 16F+2 0.00000 0.00000 1.24736 0.00000 0.00000
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48 16F-2 0.00000 1.24842 0.00000 0.00000 0.00000
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49 16F+3 1.10595 0.00000 0.00000 0.00000 0.00468
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50 16F-3 0.00000 0.00000 0.00000 0.00471 0.00000
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51 2 O 1S 0.00000 0.00000 0.00163 0.00000 0.00000
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52 2S 0.00000 0.00000 -0.00966 0.00000 0.00000
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53 3S 0.00000 0.00000 -0.00206 0.00000 0.00000
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54 4S 0.00000 0.00000 -0.03178 0.00000 0.00000
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55 5S 0.00000 0.00000 -0.15858 0.00000 0.00000
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56 6PX -0.00591 0.00000 0.00000 0.00000 0.00187
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57 6PY 0.00000 0.00000 0.00000 0.00245 0.00000
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58 6PZ 0.00000 0.00000 0.00378 0.00000 0.00000
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59 7PX -0.02355 0.00000 0.00000 0.00000 -0.18039
|
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60 7PY 0.00000 0.00000 0.00000 -0.17523 0.00000
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61 7PZ 0.00000 0.00000 0.01552 0.00000 0.00000
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62 8PX 0.06112 0.00000 0.00000 0.00000 2.97838
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63 8PY 0.00000 0.00000 0.00000 2.95749 0.00000
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64 8PZ 0.00000 0.00000 -0.12939 0.00000 0.00000
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65 9PX -0.00623 0.00000 0.00000 0.00000 0.52002
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66 9PY 0.00000 0.00000 0.00000 0.52346 0.00000
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67 9PZ 0.00000 0.00000 -0.03533 0.00000 0.00000
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68 10D 0 0.00000 0.00000 0.00006 0.00000 0.00000
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69 10D+1 0.00063 0.00000 0.00000 0.00000 -0.01826
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70 10D-1 0.00000 0.00000 0.00000 -0.01808 0.00000
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71 10D+2 0.00000 0.00000 0.00599 0.00000 0.00000
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72 10D-2 0.00000 0.00593 0.00000 0.00000 0.00000
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73 11D 0 0.00000 0.00000 -0.00142 0.00000 0.00000
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74 11D+1 -0.00324 0.00000 0.00000 0.00000 -0.07032
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75 11D-1 0.00000 0.00000 0.00000 -0.07425 0.00000
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76 11D+2 0.00000 0.00000 -0.06574 0.00000 0.00000
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77 11D-2 0.00000 -0.06571 0.00000 0.00000 0.00000
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78 12D 0 0.00000 0.00000 -0.07317 0.00000 0.00000
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79 12D+1 0.04027 0.00000 0.00000 0.00000 2.03097
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|
80 12D-1 0.00000 0.00000 0.00000 2.02179 0.00000
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81 12D+2 0.00000 0.00000 0.67605 0.00000 0.00000
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82 12D-2 0.00000 0.67631 0.00000 0.00000 0.00000
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83 13F 0 0.00000 0.00000 0.00077 0.00000 0.00000
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84 13F+1 -0.00024 0.00000 0.00000 0.00000 -0.02974
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85 13F-1 0.00000 0.00000 0.00000 -0.02929 0.00000
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86 13F+2 0.00000 0.00000 -0.00213 0.00000 0.00000
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87 13F-2 0.00000 -0.00207 0.00000 0.00000 0.00000
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88 13F+3 -0.00853 0.00000 0.00000 0.00000 0.00065
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89 13F-3 0.00000 0.00000 0.00000 0.00062 0.00000
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90 14F 0 0.00000 0.00000 -0.00786 0.00000 0.00000
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|
91 14F+1 0.00082 0.00000 0.00000 0.00000 0.23684
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|
92 14F-1 0.00000 0.00000 0.00000 0.23148 0.00000
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93 14F+2 0.00000 0.00000 0.00040 0.00000 0.00000
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94 14F-2 0.00000 0.00017 0.00000 0.00000 0.00000
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95 14F+3 0.05856 0.00000 0.00000 0.00000 -0.00502
|
|
96 14F-3 0.00000 0.00000 0.00000 -0.00487 0.00000
|
|
51 52 53 54 55
|
|
V V V V V
|
|
Eigenvalues -- 1.71201 1.97668 2.04944 2.04946 2.08628
|
|
1 1 Cl 1S 0.07266 -0.02462 0.00000 0.00000 0.00000
|
|
2 2S 0.26556 -0.09591 0.00000 0.00000 0.00000
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|
3 3S 1.73939 -0.60942 0.00000 0.00000 0.00000
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|
4 4S 0.39476 -0.15842 0.00000 0.00000 0.00000
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5 5S -5.17152 4.51122 0.00000 0.00000 0.00000
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6 6S -3.31790 2.47787 0.00000 0.00000 0.00000
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|
7 7PX 0.00000 0.00000 0.00000 0.00205 0.00000
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|
8 7PY 0.00000 0.00000 0.00238 0.00000 0.00000
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|
9 7PZ -0.07206 0.08172 0.00000 0.00000 0.00000
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|
10 8PX 0.00000 0.00000 0.00000 -0.00477 0.00000
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|
11 8PY 0.00000 0.00000 -0.00560 0.00000 0.00000
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|
12 8PZ -0.20180 -0.31368 0.00000 0.00000 0.00000
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13 9PX 0.00000 0.00000 0.00000 -0.00456 0.00000
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|
14 9PY 0.00000 0.00000 -0.00495 0.00000 0.00000
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|
15 9PZ 0.13826 -0.21346 0.00000 0.00000 0.00000
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|
16 10PX 0.00000 0.00000 0.00000 -0.03504 0.00000
|
|
17 10PY 0.00000 0.00000 -0.03584 0.00000 0.00000
|
|
18 10PZ 5.46581 -3.35301 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00329 0.00000
|
|
20 11PY 0.00000 0.00000 0.00320 0.00000 0.00000
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|
21 11PZ 0.42090 -0.20628 0.00000 0.00000 0.00000
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22 12D 0 -0.19890 -0.01892 0.00000 0.00000 0.00000
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23 12D+1 0.00000 0.00000 0.00000 0.00002 0.00000
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24 12D-1 0.00000 0.00000 -0.00009 0.00000 0.00000
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25 12D+2 -0.00397 -0.01640 0.00000 0.00000 0.00000
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26 12D-2 0.00000 0.00000 0.00000 0.00000 -0.22177
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27 13D 0 -0.71171 0.23056 0.00000 0.00000 0.00000
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28 13D+1 0.00000 0.00000 0.00000 0.01978 0.00000
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29 13D-1 0.00000 0.00000 0.02006 0.00000 0.00000
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30 13D+2 0.00233 -0.00417 0.00000 0.00000 0.00000
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|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.06645
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32 14D 0 -2.40248 0.85945 0.00000 0.00000 0.00000
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33 14D+1 0.00000 0.00000 0.00000 0.01873 0.00000
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34 14D-1 0.00000 0.00000 0.01879 0.00000 0.00000
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35 14D+2 -0.00508 0.00583 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.05572
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37 15F 0 -0.14907 -0.12452 0.00000 0.00000 0.00000
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38 15F+1 0.00000 0.00000 0.00000 -0.00048 0.00000
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39 15F-1 0.00000 0.00000 -0.00050 0.00000 0.00000
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40 15F+2 0.00063 -0.01205 0.00000 0.00000 0.00000
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41 15F-2 0.00000 0.00000 0.00000 0.00000 -0.12928
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42 15F+3 0.00000 0.00000 0.00000 0.00428 0.00000
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43 15F-3 0.00000 0.00000 0.00428 0.00000 0.00000
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44 16F 0 1.72736 0.35829 0.00000 0.00000 0.00000
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45 16F+1 0.00000 0.00000 0.00000 -0.01422 0.00000
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46 16F-1 0.00000 0.00000 -0.01428 0.00000 0.00000
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47 16F+2 0.00250 0.03812 0.00000 0.00000 0.00000
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48 16F-2 0.00000 0.00000 0.00000 0.00000 0.28048
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49 16F+3 0.00000 0.00000 0.00000 -0.22796 0.00000
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50 16F-3 0.00000 0.00000 -0.22796 0.00000 0.00000
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51 2 O 1S -0.02939 0.00358 0.00000 0.00000 0.00000
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52 2S -0.22397 1.40995 0.00000 0.00000 0.00000
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53 3S -0.07215 0.41310 0.00000 0.00000 0.00000
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54 4S 5.83511 -4.18995 0.00000 0.00000 0.00000
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55 5S 3.66990 -3.66621 0.00000 0.00000 0.00000
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56 6PX 0.00000 0.00000 0.00000 0.00180 0.00000
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57 6PY 0.00000 0.00000 0.00311 0.00000 0.00000
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58 6PZ 0.11286 0.11215 0.00000 0.00000 0.00000
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59 7PX 0.00000 0.00000 0.00000 -0.01215 0.00000
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60 7PY 0.00000 0.00000 -0.01032 0.00000 0.00000
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61 7PZ 0.68135 0.45767 0.00000 0.00000 0.00000
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62 8PX 0.00000 0.00000 0.00000 0.05385 0.00000
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63 8PY 0.00000 0.00000 0.05474 0.00000 0.00000
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64 8PZ 2.12930 -3.16312 0.00000 0.00000 0.00000
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65 9PX 0.00000 0.00000 0.00000 0.00107 0.00000
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66 9PY 0.00000 0.00000 0.00139 0.00000 0.00000
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67 9PZ 0.77705 -1.09556 0.00000 0.00000 0.00000
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68 10D 0 -0.02262 0.00322 0.00000 0.00000 0.00000
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69 10D+1 0.00000 0.00000 0.00000 -0.00018 0.00000
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70 10D-1 0.00000 0.00000 -0.00017 0.00000 0.00000
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71 10D+2 0.00025 -0.00374 0.00000 0.00000 0.00000
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72 10D-2 0.00000 0.00000 0.00000 0.00000 0.00026
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73 11D 0 -0.02150 0.51362 0.00000 0.00000 0.00000
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74 11D+1 0.00000 0.00000 0.00000 -0.00185 0.00000
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75 11D-1 0.00000 0.00000 -0.00217 0.00000 0.00000
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76 11D+2 -0.01238 0.11203 0.00000 0.00000 0.00000
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77 11D-2 0.00000 0.00000 0.00000 0.00000 1.18994
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78 12D 0 -0.02675 -1.21364 0.00000 0.00000 0.00000
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79 12D+1 0.00000 0.00000 0.00000 0.03279 0.00000
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80 12D-1 0.00000 0.00000 0.03337 0.00000 0.00000
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81 12D+2 0.01078 -0.05020 0.00000 0.00000 0.00000
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82 12D-2 0.00000 0.00000 0.00000 0.00000 -0.58895
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83 13F 0 -0.01707 -0.02637 0.00000 0.00000 0.00000
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84 13F+1 0.00000 0.00000 0.00000 -0.00118 0.00000
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85 13F-1 0.00000 0.00000 -0.00120 0.00000 0.00000
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86 13F+2 -0.00186 -0.00390 0.00000 0.00000 0.00000
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87 13F-2 0.00000 0.00000 0.00000 0.00000 -0.02066
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88 13F+3 0.00000 0.00000 0.00000 -0.12875 0.00000
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89 13F-3 0.00000 0.00000 -0.12876 0.00000 0.00000
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90 14F 0 0.11885 0.31086 0.00000 0.00000 0.00000
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91 14F+1 0.00000 0.00000 0.00000 0.01537 0.00000
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92 14F-1 0.00000 0.00000 0.01589 0.00000 0.00000
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93 14F+2 0.00936 0.04351 0.00000 0.00000 0.00000
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94 14F-2 0.00000 0.00000 0.00000 0.00000 0.28449
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95 14F+3 0.00000 0.00000 0.00000 1.07685 0.00000
|
|
96 14F-3 0.00000 0.00000 1.07684 0.00000 0.00000
|
|
56 57 58 59 60
|
|
V V V V V
|
|
Eigenvalues -- 2.08691 2.20295 2.23566 2.31097 2.31319
|
|
1 1 Cl 1S 0.00378 0.00000 0.00000 -0.00843 0.00000
|
|
2 2S 0.01679 0.00000 0.00000 -0.04066 0.00000
|
|
3 3S 0.09828 0.00000 0.00000 -0.22829 0.00000
|
|
4 4S 0.02594 0.00000 0.00000 -0.05588 0.00000
|
|
5 5S -0.50545 0.00000 0.00000 0.17808 0.00000
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|
6 6S -0.29868 0.00000 0.00000 0.21261 0.00000
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|
7 7PX 0.00000 0.00000 0.11428 0.00000 0.00000
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8 7PY 0.00000 0.11196 0.00000 0.00000 0.00000
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|
9 7PZ -0.01752 0.00000 0.00000 0.04469 0.00000
|
|
10 8PX 0.00000 0.00000 0.46531 0.00000 0.00000
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|
11 8PY 0.00000 0.45527 0.00000 0.00000 0.00000
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|
12 8PZ -0.00398 0.00000 0.00000 0.24242 0.00000
|
|
13 9PX 0.00000 0.00000 -0.32105 0.00000 0.00000
|
|
14 9PY 0.00000 -0.31312 0.00000 0.00000 0.00000
|
|
15 9PZ 0.04327 0.00000 0.00000 -0.10399 0.00000
|
|
16 10PX 0.00000 0.00000 0.11421 0.00000 0.00000
|
|
17 10PY 0.00000 0.11370 0.00000 0.00000 0.00000
|
|
18 10PZ 0.43806 0.00000 0.00000 -0.45513 0.00000
|
|
19 11PX 0.00000 0.00000 0.12877 0.00000 0.00000
|
|
20 11PY 0.00000 0.13022 0.00000 0.00000 0.00000
|
|
21 11PZ 0.02541 0.00000 0.00000 -0.01946 0.00000
|
|
22 12D 0 0.00232 0.00000 0.00000 -0.01857 0.00000
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23 12D+1 0.00000 0.00000 0.36937 0.00000 0.00000
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24 12D-1 0.00000 0.35961 0.00000 0.00000 0.00000
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25 12D+2 -0.22074 0.00000 0.00000 -0.35473 0.00000
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26 12D-2 0.00000 0.00000 0.00000 0.00000 -0.35964
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27 13D 0 -0.04403 0.00000 0.00000 0.07684 0.00000
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28 13D+1 0.00000 0.00000 -0.27598 0.00000 0.00000
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29 13D-1 0.00000 -0.25984 0.00000 0.00000 0.00000
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30 13D+2 0.06725 0.00000 0.00000 0.10220 0.00000
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|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.10488
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32 14D 0 -0.12742 0.00000 0.00000 0.19111 0.00000
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33 14D+1 0.00000 0.00000 -0.00893 0.00000 0.00000
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34 14D-1 0.00000 -0.01233 0.00000 0.00000 0.00000
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35 14D+2 0.05604 0.00000 0.00000 -0.36677 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 -0.37251
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37 15F 0 0.00881 0.00000 0.00000 0.02867 0.00000
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38 15F+1 0.00000 0.00000 0.31033 0.00000 0.00000
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|
39 15F-1 0.00000 0.30458 0.00000 0.00000 0.00000
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40 15F+2 -0.12842 0.00000 0.00000 -0.09357 0.00000
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41 15F-2 0.00000 0.00000 0.00000 0.00000 -0.09375
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42 15F+3 0.00000 0.00000 0.00001 0.00000 0.00000
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43 15F-3 0.00000 0.00001 0.00000 0.00000 0.00000
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44 16F 0 -0.00816 0.00000 0.00000 -0.11402 0.00000
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45 16F+1 0.00000 0.00000 -0.50948 0.00000 0.00000
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|
46 16F-1 0.00000 -0.51394 0.00000 0.00000 0.00000
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47 16F+2 0.27667 0.00000 0.00000 0.64315 0.00000
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|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.64925
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49 16F+3 0.00000 0.00000 -0.00021 0.00000 0.00000
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50 16F-3 0.00000 -0.00029 0.00000 0.00000 0.00000
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51 2 O 1S -0.00249 0.00000 0.00000 0.00044 0.00000
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52 2S -0.14247 0.00000 0.00000 -0.01761 0.00000
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|
53 3S -0.03751 0.00000 0.00000 -0.00650 0.00000
|
|
54 4S 0.51334 0.00000 0.00000 -0.35851 0.00000
|
|
55 5S 0.40051 0.00000 0.00000 -0.10711 0.00000
|
|
56 6PX 0.00000 0.00000 0.00009 0.00000 0.00000
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|
57 6PY 0.00000 0.00103 0.00000 0.00000 0.00000
|
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58 6PZ -0.00821 0.00000 0.00000 -0.00968 0.00000
|
|
59 7PX 0.00000 0.00000 0.06169 0.00000 0.00000
|
|
60 7PY 0.00000 0.06221 0.00000 0.00000 0.00000
|
|
61 7PZ -0.03181 0.00000 0.00000 -0.06185 0.00000
|
|
62 8PX 0.00000 0.00000 0.00580 0.00000 0.00000
|
|
63 8PY 0.00000 0.01315 0.00000 0.00000 0.00000
|
|
64 8PZ 0.33291 0.00000 0.00000 0.02991 0.00000
|
|
65 9PX 0.00000 0.00000 -0.26879 0.00000 0.00000
|
|
66 9PY 0.00000 -0.27188 0.00000 0.00000 0.00000
|
|
67 9PZ 0.10750 0.00000 0.00000 0.02642 0.00000
|
|
68 10D 0 0.00001 0.00000 0.00000 -0.00267 0.00000
|
|
69 10D+1 0.00000 0.00000 0.01068 0.00000 0.00000
|
|
70 10D-1 0.00000 0.01057 0.00000 0.00000 0.00000
|
|
71 10D+2 0.00067 0.00000 0.00000 -0.00262 0.00000
|
|
72 10D-2 0.00000 0.00000 0.00000 0.00000 -0.00266
|
|
73 11D 0 -0.02172 0.00000 0.00000 -0.15503 0.00000
|
|
74 11D+1 0.00000 0.00000 1.18010 0.00000 0.00000
|
|
75 11D-1 0.00000 1.18643 0.00000 0.00000 0.00000
|
|
76 11D+2 1.18486 0.00000 0.00000 -0.39034 0.00000
|
|
77 11D-2 0.00000 0.00000 0.00000 0.00000 -0.40319
|
|
78 12D 0 0.08286 0.00000 0.00000 0.25089 0.00000
|
|
79 12D+1 0.00000 0.00000 -0.90925 0.00000 0.00000
|
|
80 12D-1 0.00000 -0.90687 0.00000 0.00000 0.00000
|
|
81 12D+2 -0.58798 0.00000 0.00000 0.62428 0.00000
|
|
82 12D-2 0.00000 0.00000 0.00000 0.00000 0.63595
|
|
83 13F 0 0.00484 0.00000 0.00000 -0.01429 0.00000
|
|
84 13F+1 0.00000 0.00000 0.04882 0.00000 0.00000
|
|
85 13F-1 0.00000 0.04856 0.00000 0.00000 0.00000
|
|
86 13F+2 -0.02017 0.00000 0.00000 -0.11821 0.00000
|
|
87 13F-2 0.00000 0.00000 0.00000 0.00000 -0.11977
|
|
88 13F+3 0.00000 0.00000 -0.00035 0.00000 0.00000
|
|
89 13F-3 0.00000 -0.00040 0.00000 0.00000 0.00000
|
|
90 14F 0 -0.04934 0.00000 0.00000 0.14396 0.00000
|
|
91 14F+1 0.00000 0.00000 -0.30853 0.00000 0.00000
|
|
92 14F-1 0.00000 -0.30810 0.00000 0.00000 0.00000
|
|
93 14F+2 0.27933 0.00000 0.00000 1.13217 0.00000
|
|
94 14F-2 0.00000 0.00000 0.00000 0.00000 1.14503
|
|
95 14F+3 0.00000 0.00000 0.00273 0.00000 0.00000
|
|
96 14F-3 0.00000 0.00313 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
V V V V V
|
|
Eigenvalues -- 2.34183 2.42120 2.46563 2.47876 2.50814
|
|
1 1 Cl 1S 0.03723 0.02790 0.00000 0.00000 0.00000
|
|
2 2S 0.21247 0.10000 0.00000 0.00000 0.00000
|
|
3 3S 1.09757 0.65287 0.00000 0.00000 0.00000
|
|
4 4S 0.39232 -0.03657 0.00000 0.00000 0.00000
|
|
5 5S -3.51022 3.70726 0.00000 0.00000 0.00000
|
|
6 6S -2.21712 1.00801 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 -0.44197 0.00000
|
|
8 7PY 0.00000 0.00000 -0.43929 0.00000 0.00000
|
|
9 7PZ -0.30878 -0.00162 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 -0.88115 0.00000
|
|
11 8PY 0.00000 0.00000 -0.84889 0.00000 0.00000
|
|
12 8PZ -0.51460 -1.81753 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 1.27012 0.00000
|
|
14 9PY 0.00000 0.00000 1.25729 0.00000 0.00000
|
|
15 9PZ 0.71119 0.01479 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 1.73091 0.00000
|
|
17 10PY 0.00000 0.00000 1.74725 0.00000 0.00000
|
|
18 10PZ 4.11741 -1.65317 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 -0.31973 0.00000
|
|
20 11PY 0.00000 0.00000 -0.31289 0.00000 0.00000
|
|
21 11PZ 0.12993 0.08499 0.00000 0.00000 0.00000
|
|
22 12D 0 0.58452 -0.87120 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.44499 0.00000
|
|
24 12D-1 0.00000 0.00000 0.40934 0.00000 0.00000
|
|
25 12D+2 -0.04249 -0.08521 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 -1.24345
|
|
27 13D 0 -1.57647 1.93984 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 -1.45585 0.00000
|
|
29 13D-1 0.00000 0.00000 -1.44029 0.00000 0.00000
|
|
30 13D+2 0.00944 0.07661 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 1.43474
|
|
32 14D 0 -1.08979 -0.34962 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 -0.25698 0.00000
|
|
34 14D-1 0.00000 0.00000 -0.28644 0.00000 0.00000
|
|
35 14D+2 -0.05231 -0.05304 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 -0.50761
|
|
37 15F 0 -0.07683 -0.20098 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 -0.09169 0.00000
|
|
39 15F-1 0.00000 0.00000 -0.09249 0.00000 0.00000
|
|
40 15F+2 -0.00969 -0.00138 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.11293
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00006 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
44 16F 0 0.74547 -0.14413 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.69823 0.00000
|
|
46 16F-1 0.00000 0.00000 0.71012 0.00000 0.00000
|
|
47 16F+2 0.08424 0.03058 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 -0.31734
|
|
49 16F+3 0.00000 0.00000 0.00000 -0.00236 0.00000
|
|
50 16F-3 0.00000 0.00000 -0.00245 0.00000 0.00000
|
|
51 2 O 1S -0.00214 0.00817 0.00000 0.00000 0.00000
|
|
52 2S -0.29989 0.53527 0.00000 0.00000 0.00000
|
|
53 3S -0.14293 0.24321 0.00000 0.00000 0.00000
|
|
54 4S 4.30187 -3.06806 0.00000 0.00000 0.00000
|
|
55 5S 2.33367 -2.21290 0.00000 0.00000 0.00000
|
|
56 6PX 0.00000 0.00000 0.00000 0.04724 0.00000
|
|
57 6PY 0.00000 0.00000 0.04679 0.00000 0.00000
|
|
58 6PZ 0.03986 0.05483 0.00000 0.00000 0.00000
|
|
59 7PX 0.00000 0.00000 0.00000 0.07520 0.00000
|
|
60 7PY 0.00000 0.00000 0.08093 0.00000 0.00000
|
|
61 7PZ 0.37378 -0.15019 0.00000 0.00000 0.00000
|
|
62 8PX 0.00000 0.00000 0.00000 -1.48848 0.00000
|
|
63 8PY 0.00000 0.00000 -1.52450 0.00000 0.00000
|
|
64 8PZ 1.90029 -3.10586 0.00000 0.00000 0.00000
|
|
65 9PX 0.00000 0.00000 0.00000 -0.06295 0.00000
|
|
66 9PY 0.00000 0.00000 -0.07436 0.00000 0.00000
|
|
67 9PZ 0.37166 -0.84198 0.00000 0.00000 0.00000
|
|
68 10D 0 0.00303 0.02802 0.00000 0.00000 0.00000
|
|
69 10D+1 0.00000 0.00000 0.00000 0.00671 0.00000
|
|
70 10D-1 0.00000 0.00000 0.00620 0.00000 0.00000
|
|
71 10D+2 0.00054 -0.00138 0.00000 0.00000 0.00000
|
|
72 10D-2 0.00000 0.00000 0.00000 0.00000 -0.00096
|
|
73 11D 0 1.05774 0.02774 0.00000 0.00000 0.00000
|
|
74 11D+1 0.00000 0.00000 0.00000 -0.17283 0.00000
|
|
75 11D-1 0.00000 0.00000 -0.16919 0.00000 0.00000
|
|
76 11D+2 -0.08599 -0.04924 0.00000 0.00000 0.00000
|
|
77 11D-2 0.00000 0.00000 0.00000 0.00000 -0.12799
|
|
78 12D 0 -0.65802 -1.63133 0.00000 0.00000 0.00000
|
|
79 12D+1 0.00000 0.00000 0.00000 -1.11100 0.00000
|
|
80 12D-1 0.00000 0.00000 -1.14123 0.00000 0.00000
|
|
81 12D+2 0.10390 0.04930 0.00000 0.00000 0.00000
|
|
82 12D-2 0.00000 0.00000 0.00000 0.00000 -0.09076
|
|
83 13F 0 0.07293 0.05733 0.00000 0.00000 0.00000
|
|
84 13F+1 0.00000 0.00000 0.00000 0.08291 0.00000
|
|
85 13F-1 0.00000 0.00000 0.08496 0.00000 0.00000
|
|
86 13F+2 -0.01704 -0.00754 0.00000 0.00000 0.00000
|
|
87 13F-2 0.00000 0.00000 0.00000 0.00000 0.04321
|
|
88 13F+3 0.00000 0.00000 0.00000 -0.00144 0.00000
|
|
89 13F-3 0.00000 0.00000 -0.00152 0.00000 0.00000
|
|
90 14F 0 -0.44868 -1.00283 0.00000 0.00000 0.00000
|
|
91 14F+1 0.00000 0.00000 0.00000 -0.98851 0.00000
|
|
92 14F-1 0.00000 0.00000 -1.01781 0.00000 0.00000
|
|
93 14F+2 0.15715 0.06143 0.00000 0.00000 0.00000
|
|
94 14F-2 0.00000 0.00000 0.00000 0.00000 -0.47620
|
|
95 14F+3 0.00000 0.00000 0.00000 0.00794 0.00000
|
|
96 14F-3 0.00000 0.00000 0.00841 0.00000 0.00000
|
|
66 67 68 69 70
|
|
V V V V V
|
|
Eigenvalues -- 2.50844 2.59190 2.60480 2.91968 2.93092
|
|
1 1 Cl 1S -0.00154 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.00606 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.03678 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00108 0.00000 0.00000 0.00000 0.00000
|
|
5 5S -0.12046 0.00000 0.00000 0.00000 0.00000
|
|
6 6S -0.02078 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.02390 0.00000 -0.43312
|
|
8 7PY 0.00000 0.00822 0.00000 -0.43857 0.00000
|
|
9 7PZ -0.00050 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 -0.15199 0.00000 -2.21362
|
|
11 8PY 0.00000 -0.19193 0.00000 -2.23036 0.00000
|
|
12 8PZ 0.07233 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 -0.05958 0.00000 1.45507
|
|
14 9PY 0.00000 -0.01257 0.00000 1.47146 0.00000
|
|
15 9PZ 0.00122 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 -0.04970 0.00000 -0.98607
|
|
17 10PY 0.00000 -0.00649 0.00000 -0.97594 0.00000
|
|
18 10PZ 0.04621 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 -0.19758 0.00000 -0.16111
|
|
20 11PY 0.00000 -0.20702 0.00000 -0.16217 0.00000
|
|
21 11PZ -0.00847 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.04578 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 1.18974 0.00000 -0.33971
|
|
24 12D-1 0.00000 1.20474 0.00000 -0.34380 0.00000
|
|
25 12D+2 -1.24128 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.09177 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 -1.12687 0.00000 1.64416
|
|
29 13D-1 0.00000 -1.16017 0.00000 1.64819 0.00000
|
|
30 13D+2 1.43281 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.02638 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.57075 0.00000 0.87191
|
|
34 14D-1 0.00000 0.57094 0.00000 0.86779 0.00000
|
|
35 14D+2 -0.50624 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00736 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 -0.01591 0.00000 0.69214
|
|
39 15F-1 0.00000 -0.01486 0.00000 0.68135 0.00000
|
|
40 15F+2 0.11303 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 -0.00055 0.00000 0.02114
|
|
43 15F-3 0.00000 -0.00051 0.00000 0.01915 0.00000
|
|
44 16F 0 0.00963 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.13900 0.00000 -1.54973
|
|
46 16F-1 0.00000 0.14530 0.00000 -1.54348 0.00000
|
|
47 16F+2 -0.31818 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00128 0.00000 -0.01276
|
|
50 16F-3 0.00000 0.00122 0.00000 -0.01155 0.00000
|
|
51 2 O 1S 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
52 2S -0.01200 0.00000 0.00000 0.00000 0.00000
|
|
53 3S -0.00777 0.00000 0.00000 0.00000 0.00000
|
|
54 4S 0.10201 0.00000 0.00000 0.00000 0.00000
|
|
55 5S 0.05990 0.00000 0.00000 0.00000 0.00000
|
|
56 6PX 0.00000 0.00000 -0.05795 0.00000 -0.06738
|
|
57 6PY 0.00000 -0.05510 0.00000 -0.06294 0.00000
|
|
58 6PZ -0.00309 0.00000 0.00000 0.00000 0.00000
|
|
59 7PX 0.00000 0.00000 -0.06904 0.00000 -0.06097
|
|
60 7PY 0.00000 -0.06798 0.00000 -0.06341 0.00000
|
|
61 7PZ 0.01322 0.00000 0.00000 0.00000 0.00000
|
|
62 8PX 0.00000 0.00000 0.01475 0.00000 2.40038
|
|
63 8PY 0.00000 -0.00714 0.00000 2.40055 0.00000
|
|
64 8PZ 0.10619 0.00000 0.00000 0.00000 0.00000
|
|
65 9PX 0.00000 0.00000 0.31841 0.00000 0.26169
|
|
66 9PY 0.00000 0.31594 0.00000 0.25861 0.00000
|
|
67 9PZ 0.02808 0.00000 0.00000 0.00000 0.00000
|
|
68 10D 0 -0.00115 0.00000 0.00000 0.00000 0.00000
|
|
69 10D+1 0.00000 0.00000 0.01466 0.00000 -0.00034
|
|
70 10D-1 0.00000 0.01470 0.00000 -0.00001 0.00000
|
|
71 10D+2 -0.00094 0.00000 0.00000 0.00000 0.00000
|
|
72 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D 0 0.00131 0.00000 0.00000 0.00000 0.00000
|
|
74 11D+1 0.00000 0.00000 -0.37135 0.00000 0.35432
|
|
75 11D-1 0.00000 -0.36346 0.00000 0.35806 0.00000
|
|
76 11D+2 -0.12671 0.00000 0.00000 0.00000 0.00000
|
|
77 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D 0 0.06227 0.00000 0.00000 0.00000 0.00000
|
|
79 12D+1 0.00000 0.00000 0.28450 0.00000 1.73976
|
|
80 12D-1 0.00000 0.25755 0.00000 1.73681 0.00000
|
|
81 12D+2 -0.09206 0.00000 0.00000 0.00000 0.00000
|
|
82 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F 0 -0.00276 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+1 0.00000 0.00000 -0.07075 0.00000 -0.04379
|
|
85 13F-1 0.00000 -0.06756 0.00000 -0.04213 0.00000
|
|
86 13F+2 0.04342 0.00000 0.00000 0.00000 0.00000
|
|
87 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 13F+3 0.00000 0.00000 0.00087 0.00000 0.00095
|
|
89 13F-3 0.00000 0.00086 0.00000 0.00096 0.00000
|
|
90 14F 0 0.04594 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+1 0.00000 0.00000 0.53650 0.00000 1.03372
|
|
92 14F-1 0.00000 0.51025 0.00000 1.02954 0.00000
|
|
93 14F+2 -0.47788 0.00000 0.00000 0.00000 0.00000
|
|
94 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 14F+3 0.00000 0.00000 -0.00428 0.00000 -0.00149
|
|
96 14F-3 0.00000 -0.00423 0.00000 -0.00164 0.00000
|
|
71 72 73 74 75
|
|
V V V V V
|
|
Eigenvalues -- 3.02037 3.02038 3.05963 3.05988 3.11284
|
|
1 1 Cl 1S 0.00000 0.00000 -0.00063 0.00000 -0.00326
|
|
2 2S 0.00000 0.00000 0.00121 0.00000 0.03771
|
|
3 3S 0.00000 0.00000 -0.01346 0.00000 0.03352
|
|
4 4S 0.00000 0.00000 -0.01986 0.00000 0.18522
|
|
5 5S 0.00000 0.00000 0.25714 0.00000 -5.36723
|
|
6 6S 0.00000 0.00000 0.14885 0.00000 -2.94933
|
|
7 7PX 0.00000 0.00653 0.00000 0.00000 0.00000
|
|
8 7PY 0.00597 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 -0.01186 0.00000 0.17719
|
|
10 8PX 0.00000 0.03709 0.00000 0.00000 0.00000
|
|
11 8PY 0.03420 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 -0.10216 0.00000 2.32735
|
|
13 9PX 0.00000 -0.02279 0.00000 0.00000 0.00000
|
|
14 9PY -0.02091 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.04057 0.00000 -0.62189
|
|
16 10PX 0.00000 0.01291 0.00000 0.00000 0.00000
|
|
17 10PY 0.01140 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 -0.19455 0.00000 3.64194
|
|
19 11PX 0.00000 0.00278 0.00000 0.00000 0.00000
|
|
20 11PY 0.00256 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 -0.02647 0.00000 0.55520
|
|
22 12D 0 0.00000 0.00000 0.00158 0.00000 -0.28114
|
|
23 12D+1 0.00000 0.00580 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00536 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.05720 0.00000 0.00278
|
|
26 12D-2 0.00000 0.00000 0.00000 0.05729 0.00000
|
|
27 13D 0 0.00000 0.00000 0.04873 0.00000 -0.81202
|
|
28 13D+1 0.00000 -0.02698 0.00000 0.00000 0.00000
|
|
29 13D-1 -0.02473 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 -0.08896 0.00000 -0.00325
|
|
31 13D-2 0.00000 0.00000 0.00000 -0.08905 0.00000
|
|
32 14D 0 0.00000 0.00000 0.07536 0.00000 -1.36222
|
|
33 14D+1 0.00000 -0.01230 0.00000 0.00000 0.00000
|
|
34 14D-1 -0.01098 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.13079 0.00000 0.00739
|
|
36 14D-2 0.00000 0.00000 0.00000 0.13102 0.00000
|
|
37 15F 0 0.00000 0.00000 0.07065 0.00000 -1.10327
|
|
38 15F+1 0.00000 -0.00871 0.00000 0.00000 0.00000
|
|
39 15F-1 -0.00744 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 1.40351 0.00000 0.07490
|
|
41 15F-2 0.00000 0.00000 0.00000 1.40563 0.00000
|
|
42 15F+3 0.00000 1.37947 0.00000 0.00000 0.00000
|
|
43 15F-3 1.37950 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 -0.07674 0.00000 1.19041
|
|
45 16F+1 0.00000 0.02278 0.00000 0.00000 0.00000
|
|
46 16F-1 0.02041 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 -0.91241 0.00000 -0.05101
|
|
48 16F-2 0.00000 0.00000 0.00000 -0.91388 0.00000
|
|
49 16F+3 0.00000 -0.83751 0.00000 0.00000 0.00000
|
|
50 16F-3 -0.83753 0.00000 0.00000 0.00000 0.00000
|
|
51 2 O 1S 0.00000 0.00000 -0.00249 0.00000 0.04258
|
|
52 2S 0.00000 0.00000 0.03274 0.00000 -0.86907
|
|
53 3S 0.00000 0.00000 0.01782 0.00000 -0.43373
|
|
54 4S 0.00000 0.00000 -0.27761 0.00000 5.57885
|
|
55 5S 0.00000 0.00000 -0.19981 0.00000 4.24091
|
|
56 6PX 0.00000 0.00133 0.00000 0.00000 0.00000
|
|
57 6PY 0.00114 0.00000 0.00000 0.00000 0.00000
|
|
58 6PZ 0.00000 0.00000 0.00364 0.00000 -0.04821
|
|
59 7PX 0.00000 0.00058 0.00000 0.00000 0.00000
|
|
60 7PY 0.00053 0.00000 0.00000 0.00000 0.00000
|
|
61 7PZ 0.00000 0.00000 -0.00060 0.00000 -0.16792
|
|
62 8PX 0.00000 -0.03639 0.00000 0.00000 0.00000
|
|
63 8PY -0.03303 0.00000 0.00000 0.00000 0.00000
|
|
64 8PZ 0.00000 0.00000 -0.19017 0.00000 4.31047
|
|
65 9PX 0.00000 -0.00377 0.00000 0.00000 0.00000
|
|
66 9PY -0.00335 0.00000 0.00000 0.00000 0.00000
|
|
67 9PZ 0.00000 0.00000 -0.04015 0.00000 0.88486
|
|
68 10D 0 0.00000 0.00000 -0.00203 0.00000 0.04357
|
|
69 10D+1 0.00000 -0.00004 0.00000 0.00000 0.00000
|
|
70 10D-1 -0.00005 0.00000 0.00000 0.00000 0.00000
|
|
71 10D+2 0.00000 0.00000 0.01266 0.00000 0.00436
|
|
72 10D-2 0.00000 0.00000 0.00000 0.01282 0.00000
|
|
73 11D 0 0.00000 0.00000 -0.01098 0.00000 0.37001
|
|
74 11D+1 0.00000 -0.00647 0.00000 0.00000 0.00000
|
|
75 11D-1 -0.00605 0.00000 0.00000 0.00000 0.00000
|
|
76 11D+2 0.00000 0.00000 0.11887 0.00000 0.00617
|
|
77 11D-2 0.00000 0.00000 0.00000 0.11915 0.00000
|
|
78 12D 0 0.00000 0.00000 -0.05047 0.00000 1.29785
|
|
79 12D+1 0.00000 -0.02681 0.00000 0.00000 0.00000
|
|
80 12D-1 -0.02432 0.00000 0.00000 0.00000 0.00000
|
|
81 12D+2 0.00000 0.00000 -0.26483 0.00000 -0.01562
|
|
82 12D-2 0.00000 0.00000 0.00000 -0.26534 0.00000
|
|
83 13F 0 0.00000 0.00000 0.00048 0.00000 -0.04028
|
|
84 13F+1 0.00000 0.00075 0.00000 0.00000 0.00000
|
|
85 13F-1 0.00068 0.00000 0.00000 0.00000 0.00000
|
|
86 13F+2 0.00000 0.00000 -0.02940 0.00000 -0.00004
|
|
87 13F-2 0.00000 0.00000 0.00000 -0.02937 0.00000
|
|
88 13F+3 0.00000 -0.00071 0.00000 0.00000 0.00000
|
|
89 13F-3 -0.00071 0.00000 0.00000 0.00000 0.00000
|
|
90 14F 0 0.00000 0.00000 -0.01704 0.00000 0.59267
|
|
91 14F+1 0.00000 -0.01691 0.00000 0.00000 0.00000
|
|
92 14F-1 -0.01547 0.00000 0.00000 0.00000 0.00000
|
|
93 14F+2 0.00000 0.00000 0.08491 0.00000 -0.00071
|
|
94 14F-2 0.00000 0.00000 0.00000 0.08482 0.00000
|
|
95 14F+3 0.00000 0.06666 0.00000 0.00000 0.00000
|
|
96 14F-3 0.06666 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
V V V V V
|
|
Eigenvalues -- 3.29057 3.38253 3.40348 3.51160 4.22346
|
|
1 1 Cl 1S -0.04696 0.00000 0.00000 -0.02883 0.00000
|
|
2 2S 0.35295 0.00000 0.00000 -0.19541 0.00000
|
|
3 3S -0.46648 0.00000 0.00000 -0.93257 0.00000
|
|
4 4S -0.69402 0.00000 0.00000 -0.45253 0.00000
|
|
5 5S -4.08569 0.00000 0.00000 7.64232 0.00000
|
|
6 6S -1.43470 0.00000 0.00000 2.90689 0.00000
|
|
7 7PX 0.00000 0.00000 0.18745 0.00000 0.00000
|
|
8 7PY 0.00000 0.18676 0.00000 0.00000 -0.02964
|
|
9 7PZ 0.01748 0.00000 0.00000 -0.61007 0.00000
|
|
10 8PX 0.00000 0.00000 1.33630 0.00000 0.00000
|
|
11 8PY 0.00000 1.32339 0.00000 0.00000 -0.16329
|
|
12 8PZ 2.56041 0.00000 0.00000 -4.10362 0.00000
|
|
13 9PX 0.00000 0.00000 -0.68098 0.00000 0.00000
|
|
14 9PY 0.00000 -0.67655 0.00000 0.00000 0.11348
|
|
15 9PZ -0.07562 0.00000 0.00000 2.17717 0.00000
|
|
16 10PX 0.00000 0.00000 0.10773 0.00000 0.00000
|
|
17 10PY 0.00000 0.09802 0.00000 0.00000 0.57180
|
|
18 10PZ 1.28503 0.00000 0.00000 -4.24320 0.00000
|
|
19 11PX 0.00000 0.00000 -0.06192 0.00000 0.00000
|
|
20 11PY 0.00000 -0.06228 0.00000 0.00000 -0.08383
|
|
21 11PZ 0.34178 0.00000 0.00000 -0.49085 0.00000
|
|
22 12D 0 -0.75371 0.00000 0.00000 -0.55207 0.00000
|
|
23 12D+1 0.00000 0.00000 0.10269 0.00000 0.00000
|
|
24 12D-1 0.00000 0.10214 0.00000 0.00000 -0.04397
|
|
25 12D+2 -0.00193 0.00000 0.00000 0.00076 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.38640 0.00000 0.00000 2.39183 0.00000
|
|
28 13D+1 0.00000 0.00000 -1.15983 0.00000 0.00000
|
|
29 13D-1 0.00000 -1.14499 0.00000 0.00000 0.12003
|
|
30 13D+2 0.00471 0.00000 0.00000 -0.00042 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.12056 0.00000 0.00000 1.06205 0.00000
|
|
33 14D+1 0.00000 0.00000 0.12272 0.00000 0.00000
|
|
34 14D-1 0.00000 0.12744 0.00000 0.00000 -0.48010
|
|
35 14D+2 -0.00224 0.00000 0.00000 -0.00033 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.97599 0.00000 0.00000 -0.34616 0.00000
|
|
38 15F+1 0.00000 0.00000 1.33006 0.00000 0.00000
|
|
39 15F-1 0.00000 1.33537 0.00000 0.00000 -0.35921
|
|
40 15F+2 -0.01796 0.00000 0.00000 -0.00508 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 -0.00172 0.00000 0.00000
|
|
43 15F-3 0.00000 -0.00183 0.00000 0.00000 0.00080
|
|
44 16F 0 -0.70617 0.00000 0.00000 -0.60476 0.00000
|
|
45 16F+1 0.00000 0.00000 -0.35839 0.00000 0.00000
|
|
46 16F-1 0.00000 -0.37187 0.00000 0.00000 0.26041
|
|
47 16F+2 0.00847 0.00000 0.00000 0.00309 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00052 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00059 0.00000 0.00000 -0.00119
|
|
51 2 O 1S -0.00368 0.00000 0.00000 0.01739 0.00000
|
|
52 2S -1.05119 0.00000 0.00000 0.62743 0.00000
|
|
53 3S -0.49969 0.00000 0.00000 0.39515 0.00000
|
|
54 4S 3.29980 0.00000 0.00000 -6.69439 0.00000
|
|
55 5S 3.11437 0.00000 0.00000 -4.67494 0.00000
|
|
56 6PX 0.00000 0.00000 -0.23077 0.00000 0.00000
|
|
57 6PY 0.00000 -0.23713 0.00000 0.00000 -1.22683
|
|
58 6PZ 0.21259 0.00000 0.00000 -0.46267 0.00000
|
|
59 7PX 0.00000 0.00000 0.35819 0.00000 0.00000
|
|
60 7PY 0.00000 0.36505 0.00000 0.00000 1.60848
|
|
61 7PZ -0.57633 0.00000 0.00000 -0.09302 0.00000
|
|
62 8PX 0.00000 0.00000 -0.96334 0.00000 0.00000
|
|
63 8PY 0.00000 -0.94785 0.00000 0.00000 -1.27945
|
|
64 8PZ 4.11039 0.00000 0.00000 -5.18822 0.00000
|
|
65 9PX 0.00000 0.00000 0.14230 0.00000 0.00000
|
|
66 9PY 0.00000 0.14473 0.00000 0.00000 0.11447
|
|
67 9PZ 0.75444 0.00000 0.00000 -0.99742 0.00000
|
|
68 10D 0 0.00161 0.00000 0.00000 0.08074 0.00000
|
|
69 10D+1 0.00000 0.00000 -0.02707 0.00000 0.00000
|
|
70 10D-1 0.00000 -0.02716 0.00000 0.00000 0.02303
|
|
71 10D+2 0.00324 0.00000 0.00000 -0.00121 0.00000
|
|
72 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D 0 0.98069 0.00000 0.00000 -0.82584 0.00000
|
|
74 11D+1 0.00000 0.00000 -0.64157 0.00000 0.00000
|
|
75 11D-1 0.00000 -0.63201 0.00000 0.00000 0.16172
|
|
76 11D+2 -0.00463 0.00000 0.00000 -0.00176 0.00000
|
|
77 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D 0 1.50587 0.00000 0.00000 -1.07024 0.00000
|
|
79 12D+1 0.00000 0.00000 -0.60198 0.00000 0.00000
|
|
80 12D-1 0.00000 -0.59077 0.00000 0.00000 -0.36482
|
|
81 12D+2 0.00287 0.00000 0.00000 0.00158 0.00000
|
|
82 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F 0 -0.10065 0.00000 0.00000 -0.07795 0.00000
|
|
84 13F+1 0.00000 0.00000 0.10773 0.00000 0.00000
|
|
85 13F-1 0.00000 0.10670 0.00000 0.00000 -0.03495
|
|
86 13F+2 0.00150 0.00000 0.00000 0.00005 0.00000
|
|
87 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 13F+3 0.00000 0.00000 -0.00100 0.00000 0.00000
|
|
89 13F-3 0.00000 -0.00099 0.00000 0.00000 -0.00631
|
|
90 14F 0 1.10818 0.00000 0.00000 0.15576 0.00000
|
|
91 14F+1 0.00000 0.00000 -1.05558 0.00000 0.00000
|
|
92 14F-1 0.00000 -1.04335 0.00000 0.00000 0.05558
|
|
93 14F+2 -0.00762 0.00000 0.00000 -0.00038 0.00000
|
|
94 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 14F+3 0.00000 0.00000 0.00268 0.00000 0.00000
|
|
96 14F-3 0.00000 0.00266 0.00000 0.00000 0.00536
|
|
81 82 83 84 85
|
|
V V V V V
|
|
Eigenvalues -- 4.28862 5.01440 6.32889 6.40633 6.40642
|
|
1 1 Cl 1S 0.00000 -0.04333 0.08305 0.00000 0.00000
|
|
2 2S 0.00000 -1.46878 2.92112 0.00000 0.00000
|
|
3 3S 0.00000 -2.74550 5.04188 0.00000 0.00000
|
|
4 4S 0.00000 1.27653 -3.71739 0.00000 0.00000
|
|
5 5S 0.00000 5.81844 -0.97784 0.00000 0.00000
|
|
6 6S 0.00000 1.02248 -0.51074 0.00000 0.00000
|
|
7 7PX -0.02935 0.00000 0.00000 0.00000 0.00157
|
|
8 7PY 0.00000 0.00000 0.00000 0.00201 0.00000
|
|
9 7PZ 0.00000 -0.25492 -0.17131 0.00000 0.00000
|
|
10 8PX -0.15272 0.00000 0.00000 0.00000 0.02222
|
|
11 8PY 0.00000 0.00000 0.00000 0.02461 0.00000
|
|
12 8PZ 0.00000 -2.20215 -2.66349 0.00000 0.00000
|
|
13 9PX 0.11039 0.00000 0.00000 0.00000 -0.00612
|
|
14 9PY 0.00000 0.00000 0.00000 -0.00718 0.00000
|
|
15 9PZ 0.00000 1.11142 0.64178 0.00000 0.00000
|
|
16 10PX 0.57675 0.00000 0.00000 0.00000 0.03160
|
|
17 10PY 0.00000 0.00000 0.00000 0.03489 0.00000
|
|
18 10PZ 0.00000 -3.21524 1.37329 0.00000 0.00000
|
|
19 11PX -0.08388 0.00000 0.00000 0.00000 -0.00062
|
|
20 11PY 0.00000 0.00000 0.00000 -0.00063 0.00000
|
|
21 11PZ 0.00000 -0.04152 0.16289 0.00000 0.00000
|
|
22 12D 0 0.00000 -0.24839 0.18366 0.00000 0.00000
|
|
23 12D+1 -0.04278 0.00000 0.00000 0.00000 0.00138
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00151 0.00000
|
|
25 12D+2 0.00000 -0.00010 -0.00014 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 1.89263 0.82213 0.00000 0.00000
|
|
28 13D+1 0.11154 0.00000 0.00000 0.00000 -0.02602
|
|
29 13D-1 0.00000 0.00000 0.00000 -0.02947 0.00000
|
|
30 13D+2 0.00000 0.00125 0.00251 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 1.03785 -1.01348 0.00000 0.00000
|
|
33 14D+1 -0.48113 0.00000 0.00000 0.00000 -0.01874
|
|
34 14D-1 0.00000 0.00000 0.00000 -0.02087 0.00000
|
|
35 14D+2 0.00000 0.00137 0.00316 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 -0.30065 -0.64505 0.00000 0.00000
|
|
38 15F+1 -0.35385 0.00000 0.00000 0.00000 -0.00519
|
|
39 15F-1 0.00000 0.00000 0.00000 -0.00576 0.00000
|
|
40 15F+2 0.00000 0.00053 0.00226 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00079 0.00000 0.00000 0.00000 -0.03090
|
|
43 15F-3 0.00000 0.00000 0.00000 -0.03089 0.00000
|
|
44 16F 0 0.00000 -0.85587 0.51750 0.00000 0.00000
|
|
45 16F+1 0.26094 0.00000 0.00000 0.00000 0.01930
|
|
46 16F-1 0.00000 0.00000 0.00000 0.02169 0.00000
|
|
47 16F+2 0.00000 -0.00312 -0.00643 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 -0.00119 0.00000 0.00000 0.00000 0.07375
|
|
50 16F-3 0.00000 0.00000 0.00000 0.07374 0.00000
|
|
51 2 O 1S 0.00000 0.02571 0.01918 0.00000 0.00000
|
|
52 2S 0.00000 0.26658 0.37101 0.00000 0.00000
|
|
53 3S 0.00000 0.17660 0.22877 0.00000 0.00000
|
|
54 4S 0.00000 -5.26154 -0.65035 0.00000 0.00000
|
|
55 5S 0.00000 -1.62595 0.29835 0.00000 0.00000
|
|
56 6PX -1.22767 0.00000 0.00000 0.00000 -0.00678
|
|
57 6PY 0.00000 0.00000 0.00000 -0.00597 0.00000
|
|
58 6PZ 0.00000 1.10735 0.41117 0.00000 0.00000
|
|
59 7PX 1.61158 0.00000 0.00000 0.00000 0.01777
|
|
60 7PY 0.00000 0.00000 0.00000 0.01993 0.00000
|
|
61 7PZ 0.00000 -2.20604 -0.63513 0.00000 0.00000
|
|
62 8PX -1.29134 0.00000 0.00000 0.00000 -0.05292
|
|
63 8PY 0.00000 0.00000 0.00000 -0.05781 0.00000
|
|
64 8PZ 0.00000 -1.86819 -1.57357 0.00000 0.00000
|
|
65 9PX 0.11404 0.00000 0.00000 0.00000 -0.00499
|
|
66 9PY 0.00000 0.00000 0.00000 -0.00577 0.00000
|
|
67 9PZ 0.00000 -0.47119 -0.05787 0.00000 0.00000
|
|
68 10D 0 0.00000 -0.02944 -0.44681 0.00000 0.00000
|
|
69 10D+1 0.02269 0.00000 0.00000 0.00000 -0.00103
|
|
70 10D-1 0.00000 0.00000 0.00000 -0.00139 0.00000
|
|
71 10D+2 0.00000 -0.00105 -0.01911 0.00000 0.00000
|
|
72 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D 0 0.00000 -0.74814 -0.36113 0.00000 0.00000
|
|
74 11D+1 0.15937 0.00000 0.00000 0.00000 -0.00166
|
|
75 11D-1 0.00000 0.00000 0.00000 -0.00170 0.00000
|
|
76 11D+2 0.00000 0.00143 0.01384 0.00000 0.00000
|
|
77 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D 0 0.00000 -0.02037 -1.31773 0.00000 0.00000
|
|
79 12D+1 -0.37201 0.00000 0.00000 0.00000 -0.03716
|
|
80 12D-1 0.00000 0.00000 0.00000 -0.04178 0.00000
|
|
81 12D+2 0.00000 -0.00293 -0.00982 0.00000 0.00000
|
|
82 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F 0 0.00000 0.09918 0.11734 0.00000 0.00000
|
|
84 13F+1 -0.03155 0.00000 0.00000 0.00000 0.04781
|
|
85 13F-1 0.00000 0.00000 0.00000 0.05433 0.00000
|
|
86 13F+2 0.00000 0.01081 0.03026 0.00000 0.00000
|
|
87 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 13F+3 -0.00648 0.00000 0.00000 0.00000 1.19517
|
|
89 13F-3 0.00000 0.00000 0.00000 1.19492 0.00000
|
|
90 14F 0 0.00000 0.05810 -0.72278 0.00000 0.00000
|
|
91 14F+1 0.04651 0.00000 0.00000 0.00000 -0.03966
|
|
92 14F-1 0.00000 0.00000 0.00000 -0.04490 0.00000
|
|
93 14F+2 0.00000 -0.00828 -0.01776 0.00000 0.00000
|
|
94 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 14F+3 0.00547 0.00000 0.00000 0.00000 -0.56393
|
|
96 14F-3 0.00000 0.00000 0.00000 -0.56383 0.00000
|
|
86 87 88 89 90
|
|
V V V V V
|
|
Eigenvalues -- 6.51486 6.51878 6.68473 6.72334 6.73231
|
|
1 1 Cl 1S 0.00110 0.00000 0.00000 0.02234 0.00000
|
|
2 2S -0.01233 0.00000 0.00000 0.35720 0.00000
|
|
3 3S 0.02225 0.00000 0.00000 0.97557 0.00000
|
|
4 4S 0.06316 0.00000 0.00000 -0.07533 0.00000
|
|
5 5S -0.15317 0.00000 0.00000 -1.29059 0.00000
|
|
6 6S -0.02647 0.00000 0.00000 -0.34379 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.03901
|
|
8 7PY 0.00000 0.00000 0.03938 0.00000 0.00000
|
|
9 7PZ 0.01033 0.00000 0.00000 0.04550 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.54320
|
|
11 8PY 0.00000 0.00000 0.54491 0.00000 0.00000
|
|
12 8PZ 0.09004 0.00000 0.00000 0.19669 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 -0.14973
|
|
14 9PY 0.00000 0.00000 -0.15068 0.00000 0.00000
|
|
15 9PZ -0.06198 0.00000 0.00000 -0.35973 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.70452
|
|
17 10PY 0.00000 0.00000 0.70825 0.00000 0.00000
|
|
18 10PZ 0.10582 0.00000 0.00000 1.06522 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00681
|
|
20 11PY 0.00000 0.00000 0.00647 0.00000 0.00000
|
|
21 11PZ -0.00554 0.00000 0.00000 -0.00356 0.00000
|
|
22 12D 0 0.00488 0.00000 0.00000 0.05746 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.03529
|
|
24 12D-1 0.00000 0.00000 0.03543 0.00000 0.00000
|
|
25 12D+2 -0.02252 0.00000 0.00000 0.00250 0.00000
|
|
26 12D-2 0.00000 -0.02265 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.07628 0.00000 0.00000 -0.40759 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 -0.63050
|
|
29 13D-1 0.00000 0.00000 -0.63303 0.00000 0.00000
|
|
30 13D+2 0.13135 0.00000 0.00000 -0.01467 0.00000
|
|
31 13D-2 0.00000 0.13218 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.02712 0.00000 0.00000 -0.38598 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 -0.40506
|
|
34 14D-1 0.00000 0.00000 -0.40773 0.00000 0.00000
|
|
35 14D+2 0.05900 0.00000 0.00000 -0.00660 0.00000
|
|
36 14D-2 0.00000 0.05946 0.00000 0.00000 0.00000
|
|
37 15F 0 0.04604 0.00000 0.00000 0.26012 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 -0.11235
|
|
39 15F-1 0.00000 0.00000 -0.11333 0.00000 0.00000
|
|
40 15F+2 0.04712 0.00000 0.00000 -0.00515 0.00000
|
|
41 15F-2 0.00000 0.04746 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00120
|
|
43 15F-3 0.00000 0.00000 0.00136 0.00000 0.00000
|
|
44 16F 0 0.00349 0.00000 0.00000 0.07547 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.44584
|
|
46 16F-1 0.00000 0.00000 0.44831 0.00000 0.00000
|
|
47 16F+2 -0.22815 0.00000 0.00000 0.02536 0.00000
|
|
48 16F-2 0.00000 -0.22967 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 -0.00277
|
|
50 16F-3 0.00000 0.00000 -0.00315 0.00000 0.00000
|
|
51 2 O 1S -0.01336 0.00000 0.00000 -0.11576 0.00000
|
|
52 2S -0.03614 0.00000 0.00000 -0.26819 0.00000
|
|
53 3S 0.01585 0.00000 0.00000 0.19026 0.00000
|
|
54 4S 0.19797 0.00000 0.00000 1.39985 0.00000
|
|
55 5S 0.02070 0.00000 0.00000 0.25979 0.00000
|
|
56 6PX 0.00000 0.00000 0.00000 0.00000 -0.05381
|
|
57 6PY 0.00000 0.00000 -0.05491 0.00000 0.00000
|
|
58 6PZ -0.03800 0.00000 0.00000 -0.18633 0.00000
|
|
59 7PX 0.00000 0.00000 0.00000 0.00000 0.16536
|
|
60 7PY 0.00000 0.00000 0.17128 0.00000 0.00000
|
|
61 7PZ 0.09568 0.00000 0.00000 0.53260 0.00000
|
|
62 8PX 0.00000 0.00000 0.00000 0.00000 -1.06308
|
|
63 8PY 0.00000 0.00000 -1.07077 0.00000 0.00000
|
|
64 8PZ 0.04562 0.00000 0.00000 0.11914 0.00000
|
|
65 9PX 0.00000 0.00000 0.00000 0.00000 -0.16550
|
|
66 9PY 0.00000 0.00000 -0.16539 0.00000 0.00000
|
|
67 9PZ 0.00643 0.00000 0.00000 0.03912 0.00000
|
|
68 10D 0 0.03277 0.00000 0.00000 0.17686 0.00000
|
|
69 10D+1 0.00000 0.00000 0.00000 0.00000 -0.10572
|
|
70 10D-1 0.00000 0.00000 -0.10448 0.00000 0.00000
|
|
71 10D+2 0.10972 0.00000 0.00000 -0.01271 0.00000
|
|
72 10D-2 0.00000 0.10961 0.00000 0.00000 0.00000
|
|
73 11D 0 0.02088 0.00000 0.00000 0.09233 0.00000
|
|
74 11D+1 0.00000 0.00000 0.00000 0.00000 0.01185
|
|
75 11D-1 0.00000 0.00000 0.01110 0.00000 0.00000
|
|
76 11D+2 -0.06769 0.00000 0.00000 0.00750 0.00000
|
|
77 11D-2 0.00000 -0.06750 0.00000 0.00000 0.00000
|
|
78 12D 0 -0.01607 0.00000 0.00000 -0.35968 0.00000
|
|
79 12D+1 0.00000 0.00000 0.00000 0.00000 -0.88585
|
|
80 12D-1 0.00000 0.00000 -0.88971 0.00000 0.00000
|
|
81 12D+2 -0.12288 0.00000 0.00000 0.01389 0.00000
|
|
82 12D-2 0.00000 -0.12399 0.00000 0.00000 0.00000
|
|
83 13F 0 0.13715 0.00000 0.00000 1.24868 0.00000
|
|
84 13F+1 0.00000 0.00000 0.00000 0.00000 1.27139
|
|
85 13F-1 0.00000 0.00000 1.27139 0.00000 0.00000
|
|
86 13F+2 1.21388 0.00000 0.00000 -0.13678 0.00000
|
|
87 13F-2 0.00000 1.22202 0.00000 0.00000 0.00000
|
|
88 13F+3 0.00000 0.00000 0.00000 0.00000 -0.04459
|
|
89 13F-3 0.00000 0.00000 -0.05073 0.00000 0.00000
|
|
90 14F 0 -0.08209 0.00000 0.00000 -0.84267 0.00000
|
|
91 14F+1 0.00000 0.00000 0.00000 0.00000 -0.99901
|
|
92 14F-1 0.00000 0.00000 -1.00143 0.00000 0.00000
|
|
93 14F+2 -0.70018 0.00000 0.00000 0.07833 0.00000
|
|
94 14F-2 0.00000 -0.70483 0.00000 0.00000 0.00000
|
|
95 14F+3 0.00000 0.00000 0.00000 0.00000 0.02084
|
|
96 14F-3 0.00000 0.00000 0.02372 0.00000 0.00000
|
|
91 92 93 94 95
|
|
V V V V V
|
|
Eigenvalues -- 6.92777 6.92828 7.12623 7.18565 7.57449
|
|
1 1 Cl 1S 0.00272 0.00000 0.00000 0.00000 -0.04979
|
|
2 2S 0.08262 0.00000 0.00000 0.00000 -1.35374
|
|
3 3S 0.14722 0.00000 0.00000 0.00000 -2.48237
|
|
4 4S -0.11280 0.00000 0.00000 0.00000 1.92331
|
|
5 5S 0.07462 0.00000 0.00000 0.00000 -1.31826
|
|
6 6S 0.02632 0.00000 0.00000 0.00000 -0.51323
|
|
7 7PX 0.00000 0.00000 0.00000 0.03501 0.00000
|
|
8 7PY 0.00000 0.00000 0.03514 0.00000 0.00000
|
|
9 7PZ -0.00709 0.00000 0.00000 0.00000 0.10966
|
|
10 8PX 0.00000 0.00000 0.00000 0.39408 0.00000
|
|
11 8PY 0.00000 0.00000 0.39432 0.00000 0.00000
|
|
12 8PZ -0.13302 0.00000 0.00000 0.00000 2.49620
|
|
13 9PX 0.00000 0.00000 0.00000 -0.16162 0.00000
|
|
14 9PY 0.00000 0.00000 -0.16201 0.00000 0.00000
|
|
15 9PZ 0.02956 0.00000 0.00000 0.00000 -0.52680
|
|
16 10PX 0.00000 0.00000 0.00000 0.04048 0.00000
|
|
17 10PY 0.00000 0.00000 0.04003 0.00000 0.00000
|
|
18 10PZ -0.02285 0.00000 0.00000 0.00000 0.46012
|
|
19 11PX 0.00000 0.00000 0.00000 -0.07660 0.00000
|
|
20 11PY 0.00000 0.00000 -0.07680 0.00000 0.00000
|
|
21 11PZ -0.00248 0.00000 0.00000 0.00000 0.10645
|
|
22 12D 0 0.01059 0.00000 0.00000 0.00000 -0.26078
|
|
23 12D+1 0.00000 0.00000 0.00000 0.03557 0.00000
|
|
24 12D-1 0.00000 0.00000 0.03579 0.00000 0.00000
|
|
25 12D+2 -0.01821 0.00000 0.00000 0.00000 -0.00049
|
|
26 12D-2 0.00000 -0.01823 0.00000 0.00000 0.00000
|
|
27 13D 0 0.05395 0.00000 0.00000 0.00000 -1.11152
|
|
28 13D+1 0.00000 0.00000 0.00000 -0.51007 0.00000
|
|
29 13D-1 0.00000 0.00000 -0.51045 0.00000 0.00000
|
|
30 13D+2 0.04083 0.00000 0.00000 0.00000 0.00123
|
|
31 13D-2 0.00000 0.04089 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.01205 0.00000 0.00000 0.00000 0.16667
|
|
33 14D+1 0.00000 0.00000 0.00000 0.06483 0.00000
|
|
34 14D-1 0.00000 0.00000 0.06519 0.00000 0.00000
|
|
35 14D+2 -0.10377 0.00000 0.00000 0.00000 -0.00220
|
|
36 14D-2 0.00000 -0.10379 0.00000 0.00000 0.00000
|
|
37 15F 0 -0.02517 0.00000 0.00000 0.00000 0.52256
|
|
38 15F+1 0.00000 0.00000 0.00000 0.17252 0.00000
|
|
39 15F-1 0.00000 0.00000 0.17282 0.00000 0.00000
|
|
40 15F+2 -0.05027 0.00000 0.00000 0.00000 -0.00122
|
|
41 15F-2 0.00000 -0.05028 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00008 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00008 0.00000 0.00000
|
|
44 16F 0 0.00752 0.00000 0.00000 0.00000 -0.06583
|
|
45 16F+1 0.00000 0.00000 0.00000 0.20474 0.00000
|
|
46 16F-1 0.00000 0.00000 0.20490 0.00000 0.00000
|
|
47 16F+2 0.04953 0.00000 0.00000 0.00000 0.00066
|
|
48 16F-2 0.00000 0.04947 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 -0.00022 0.00000
|
|
50 16F-3 0.00000 0.00000 -0.00023 0.00000 0.00000
|
|
51 2 O 1S -0.00388 0.00000 0.00000 0.00000 0.23005
|
|
52 2S 0.01982 0.00000 0.00000 0.00000 0.20894
|
|
53 3S 0.02488 0.00000 0.00000 0.00000 -0.75091
|
|
54 4S -0.13043 0.00000 0.00000 0.00000 2.13949
|
|
55 5S -0.05385 0.00000 0.00000 0.00000 0.98182
|
|
56 6PX 0.00000 0.00000 0.00000 0.03243 0.00000
|
|
57 6PY 0.00000 0.00000 0.03257 0.00000 0.00000
|
|
58 6PZ 0.01827 0.00000 0.00000 0.00000 -0.39409
|
|
59 7PX 0.00000 0.00000 0.00000 -0.04848 0.00000
|
|
60 7PY 0.00000 0.00000 -0.04831 0.00000 0.00000
|
|
61 7PZ -0.03246 0.00000 0.00000 0.00000 0.79877
|
|
62 8PX 0.00000 0.00000 0.00000 -0.39024 0.00000
|
|
63 8PY 0.00000 0.00000 -0.39047 0.00000 0.00000
|
|
64 8PZ -0.12486 0.00000 0.00000 0.00000 2.16942
|
|
65 9PX 0.00000 0.00000 0.00000 0.14466 0.00000
|
|
66 9PY 0.00000 0.00000 0.14521 0.00000 0.00000
|
|
67 9PZ -0.01280 0.00000 0.00000 0.00000 0.12080
|
|
68 10D 0 0.02059 0.00000 0.00000 0.00000 -1.14573
|
|
69 10D+1 0.00000 0.00000 0.00000 1.23468 0.00000
|
|
70 10D-1 0.00000 0.00000 1.23480 0.00000 0.00000
|
|
71 10D+2 1.20282 0.00000 0.00000 0.00000 0.02985
|
|
72 10D-2 0.00000 1.20344 0.00000 0.00000 0.00000
|
|
73 11D 0 -0.05181 0.00000 0.00000 0.00000 1.60019
|
|
74 11D+1 0.00000 0.00000 0.00000 -1.05656 0.00000
|
|
75 11D-1 0.00000 0.00000 -1.05685 0.00000 0.00000
|
|
76 11D+2 -0.83692 0.00000 0.00000 0.00000 -0.02034
|
|
77 11D-2 0.00000 -0.83729 0.00000 0.00000 0.00000
|
|
78 12D 0 -0.04853 0.00000 0.00000 0.00000 0.51298
|
|
79 12D+1 0.00000 0.00000 0.00000 0.09096 0.00000
|
|
80 12D-1 0.00000 0.00000 0.09183 0.00000 0.00000
|
|
81 12D+2 0.36484 0.00000 0.00000 0.00000 0.00812
|
|
82 12D-2 0.00000 0.36495 0.00000 0.00000 0.00000
|
|
83 13F 0 -0.00140 0.00000 0.00000 0.00000 0.17941
|
|
84 13F+1 0.00000 0.00000 0.00000 0.15381 0.00000
|
|
85 13F-1 0.00000 0.00000 0.15263 0.00000 0.00000
|
|
86 13F+2 -0.11660 0.00000 0.00000 0.00000 -0.00072
|
|
87 13F-2 0.00000 -0.11623 0.00000 0.00000 0.00000
|
|
88 13F+3 0.00000 0.00000 0.00000 -0.00272 0.00000
|
|
89 13F-3 0.00000 0.00000 -0.00284 0.00000 0.00000
|
|
90 14F 0 -0.02884 0.00000 0.00000 0.00000 0.44841
|
|
91 14F+1 0.00000 0.00000 0.00000 -0.35145 0.00000
|
|
92 14F-1 0.00000 0.00000 -0.35095 0.00000 0.00000
|
|
93 14F+2 0.07533 0.00000 0.00000 0.00000 0.00033
|
|
94 14F-2 0.00000 0.07512 0.00000 0.00000 0.00000
|
|
95 14F+3 0.00000 0.00000 0.00000 0.00135 0.00000
|
|
96 14F-3 0.00000 0.00000 0.00141 0.00000 0.00000
|
|
96
|
|
V
|
|
Eigenvalues -- 11.32113
|
|
1 1 Cl 1S -0.02157
|
|
2 2S -0.43399
|
|
3 3S -0.88279
|
|
4 4S 0.83984
|
|
5 5S -8.18818
|
|
6 6S -3.40796
|
|
7 7PX 0.00000
|
|
8 7PY 0.00000
|
|
9 7PZ 0.19255
|
|
10 8PX 0.00000
|
|
11 8PY 0.00000
|
|
12 8PZ 3.76091
|
|
13 9PX 0.00000
|
|
14 9PY 0.00000
|
|
15 9PZ -0.66825
|
|
16 10PX 0.00000
|
|
17 10PY 0.00000
|
|
18 10PZ 4.96868
|
|
19 11PX 0.00000
|
|
20 11PY 0.00000
|
|
21 11PZ 0.38659
|
|
22 12D 0 -0.16224
|
|
23 12D+1 0.00000
|
|
24 12D-1 0.00000
|
|
25 12D+2 -0.00012
|
|
26 12D-2 0.00000
|
|
27 13D 0 -1.63261
|
|
28 13D+1 0.00000
|
|
29 13D-1 0.00000
|
|
30 13D+2 0.00033
|
|
31 13D-2 0.00000
|
|
32 14D 0 -1.24357
|
|
33 14D+1 0.00000
|
|
34 14D-1 0.00000
|
|
35 14D+2 -0.00037
|
|
36 14D-2 0.00000
|
|
37 15F 0 0.16353
|
|
38 15F+1 0.00000
|
|
39 15F-1 0.00000
|
|
40 15F+2 -0.00006
|
|
41 15F-2 0.00000
|
|
42 15F+3 0.00000
|
|
43 15F-3 0.00000
|
|
44 16F 0 0.22123
|
|
45 16F+1 0.00000
|
|
46 16F-1 0.00000
|
|
47 16F+2 -0.00012
|
|
48 16F-2 0.00000
|
|
49 16F+3 0.00000
|
|
50 16F-3 0.00000
|
|
51 2 O 1S -1.54554
|
|
52 2S -5.29609
|
|
53 3S 2.36358
|
|
54 4S 10.07208
|
|
55 5S 5.22269
|
|
56 6PX 0.00000
|
|
57 6PY 0.00000
|
|
58 6PZ -0.03722
|
|
59 7PX 0.00000
|
|
60 7PY 0.00000
|
|
61 7PZ -0.20157
|
|
62 8PX 0.00000
|
|
63 8PY 0.00000
|
|
64 8PZ 6.94319
|
|
65 9PX 0.00000
|
|
66 9PY 0.00000
|
|
67 9PZ 1.34973
|
|
68 10D 0 -0.37870
|
|
69 10D+1 0.00000
|
|
70 10D-1 0.00000
|
|
71 10D+2 0.00150
|
|
72 10D-2 0.00000
|
|
73 11D 0 1.02414
|
|
74 11D+1 0.00000
|
|
75 11D-1 0.00000
|
|
76 11D+2 -0.00244
|
|
77 11D-2 0.00000
|
|
78 12D 0 2.23825
|
|
79 12D+1 0.00000
|
|
80 12D-1 0.00000
|
|
81 12D+2 0.00126
|
|
82 12D-2 0.00000
|
|
83 13F 0 -0.17351
|
|
84 13F+1 0.00000
|
|
85 13F-1 0.00000
|
|
86 13F+2 0.00051
|
|
87 13F-2 0.00000
|
|
88 13F+3 0.00000
|
|
89 13F-3 0.00000
|
|
90 14F 0 0.91381
|
|
91 14F+1 0.00000
|
|
92 14F-1 0.00000
|
|
93 14F+2 -0.00038
|
|
94 14F-2 0.00000
|
|
95 14F+3 0.00000
|
|
96 14F-3 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Cl 1S 1.08527
|
|
2 2S -0.29955 1.05493
|
|
3 3S 0.05441 -0.19941 0.38245
|
|
4 4S -0.01639 0.05429 0.04598 0.01205
|
|
5 5S 0.03240 -0.11962 0.23933 0.03029 0.16556
|
|
6 6S 0.00087 -0.00306 0.00383 0.00074 0.00768
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ -0.00323 0.01297 -0.02390 -0.00646 -0.02522
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00590 -0.02394 0.05038 0.00928 0.07347
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00359 -0.01354 0.02382 0.00410 0.03611
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00262 -0.01033 0.02253 0.00352 0.02373
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00006 -0.00023 0.00054 0.00002 -0.00036
|
|
22 12D 0 -0.00061 0.00243 -0.00283 -0.00072 -0.00821
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00002 -0.00007 -0.00007 -0.00001 0.00005
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00008 0.00024 -0.00342 -0.00100 -0.00842
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 -0.00008 0.00030 -0.00043 -0.00003 -0.00009
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00040 0.00146 -0.00291 -0.00029 -0.00088
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00003 -0.00011 0.00017 0.00002 0.00019
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 -0.00003 -0.00002 -0.00009 0.00014 0.00216
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00002 -0.00009 0.00021 0.00002 0.00006
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 -0.00028 0.00096 -0.00127 -0.00009 -0.00039
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00007 -0.00026 0.00054 0.00006 0.00029
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 O 1S 0.00058 -0.00218 0.00619 0.00108 0.01338
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80 12D-1 0.00000 0.00000 0.00000 0.00000 0.00051
|
|
81 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F 0 0.00000 0.00000 0.00021 0.00000 0.00000
|
|
84 13F+1 0.00000 0.00000 0.00000 0.00009 0.00000
|
|
85 13F-1 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
86 13F+2 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
87 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 13F+3 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
89 13F-3 0.00000 0.00000 0.00000 0.00000 -0.00008
|
|
90 14F 0 0.00000 0.00000 0.00024 0.00000 0.00000
|
|
91 14F+1 0.00000 0.00000 0.00000 0.00020 0.00000
|
|
92 14F-1 0.00000 0.00000 0.00000 0.00000 0.00016
|
|
93 14F+2 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
94 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 14F+3 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
96 14F-3 0.00000 0.00000 0.00000 0.00000 -0.00007
|
|
76 77 78 79 80
|
|
76 11D+2 0.00000
|
|
77 11D-2 0.00000 0.00000
|
|
78 12D 0 0.00000 0.00000 0.00025
|
|
79 12D+1 0.00000 0.00000 0.00000 0.00044
|
|
80 12D-1 0.00000 0.00000 0.00000 0.00000 0.00047
|
|
81 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F 0 0.00000 0.00000 0.00009 0.00000 0.00000
|
|
84 13F+1 0.00000 0.00000 0.00000 0.00008 0.00000
|
|
85 13F-1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
86 13F+2 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
87 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 13F+3 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
89 13F-3 0.00000 0.00000 0.00000 0.00000 -0.00009
|
|
90 14F 0 0.00000 0.00000 0.00010 0.00000 0.00000
|
|
91 14F+1 0.00000 0.00000 0.00000 0.00018 0.00000
|
|
92 14F-1 0.00000 0.00000 0.00000 0.00000 0.00015
|
|
93 14F+2 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
94 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 14F+3 0.00000 0.00000 0.00000 -0.00004 0.00000
|
|
96 14F-3 0.00000 0.00000 0.00000 0.00000 -0.00007
|
|
81 82 83 84 85
|
|
81 12D+2 0.00001
|
|
82 12D-2 0.00000 0.00000
|
|
83 13F 0 0.00000 0.00000 0.00004
|
|
84 13F+1 0.00000 0.00000 0.00000 0.00002
|
|
85 13F-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
86 13F+2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
87 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 13F+3 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
89 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F 0 0.00001 0.00000 0.00004 0.00000 0.00000
|
|
91 14F+1 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
92 14F-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
93 14F+2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
94 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 14F+3 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
96 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 13F+2 0.00000
|
|
87 13F-2 0.00000 0.00000
|
|
88 13F+3 0.00000 0.00000 0.00001
|
|
89 13F-3 0.00000 0.00000 0.00000 0.00003
|
|
90 14F 0 -0.00001 0.00000 0.00000 0.00000 0.00005
|
|
91 14F+1 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
92 14F-1 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
93 14F+2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
94 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 14F-3 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
91 92 93 94 95
|
|
91 14F+1 0.00007
|
|
92 14F-1 0.00000 0.00005
|
|
93 14F+2 0.00000 0.00000 0.00000
|
|
94 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
95 14F+3 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
96 14F-3 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
96
|
|
96 14F-3 0.00001
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Cl 1S 1.08527
|
|
2 2S -0.29955 1.05493
|
|
3 3S 0.05441 -0.19941 0.38245
|
|
4 4S -0.01639 0.05429 0.04598 0.01205
|
|
5 5S 0.03240 -0.11962 0.23933 0.03029 0.16556
|
|
6 6S 0.00087 -0.00306 0.00383 0.00074 0.00768
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ -0.00323 0.01297 -0.02390 -0.00646 -0.02522
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00590 -0.02394 0.05038 0.00928 0.07347
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00359 -0.01354 0.02382 0.00410 0.03611
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00262 -0.01033 0.02253 0.00352 0.02373
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00006 -0.00023 0.00054 0.00002 -0.00036
|
|
22 12D 0 -0.00061 0.00243 -0.00283 -0.00072 -0.00821
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00002 -0.00007 -0.00007 -0.00001 0.00005
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00008 0.00024 -0.00342 -0.00100 -0.00842
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 -0.00008 0.00030 -0.00043 -0.00003 -0.00009
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00040 0.00146 -0.00291 -0.00029 -0.00088
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00003 -0.00011 0.00017 0.00002 0.00019
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 -0.00003 -0.00002 -0.00009 0.00014 0.00216
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00002 -0.00009 0.00021 0.00002 0.00006
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 -0.00028 0.00096 -0.00127 -0.00009 -0.00039
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00007 -0.00026 0.00054 0.00006 0.00029
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 O 1S 0.00058 -0.00218 0.00619 0.00108 0.01338
|
|
52 2S -0.00196 0.00820 -0.01863 -0.00432 -0.03874
|
|
53 3S -0.00077 0.00307 -0.00693 -0.00139 -0.01117
|
|
54 4S -0.00536 0.01947 -0.03698 -0.00540 -0.03692
|
|
55 5S -0.00049 0.00139 -0.00070 -0.00006 -0.00156
|
|
56 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 6PZ 0.00296 -0.00988 0.02045 0.00056 -0.01467
|
|
59 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 7PZ 0.00367 -0.01231 0.02649 0.00067 -0.02030
|
|
62 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8PZ -0.00021 0.00106 0.00117 -0.00146 -0.02390
|
|
65 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9PZ -0.00030 0.00105 -0.00158 -0.00024 -0.00199
|
|
68 10D 0 0.00025 -0.00089 0.00199 0.00017 0.00012
|
|
69 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 10D+2 0.00000 0.00000 0.00000 0.00000 -0.00004
|
|
72 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D 0 0.00079 -0.00290 0.00615 0.00048 -0.00019
|
|
74 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 11D+2 -0.00002 0.00007 -0.00017 -0.00002 -0.00016
|
|
77 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D 0 0.00004 -0.00030 0.00150 0.00010 -0.00088
|
|
79 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 12D+2 -0.00009 0.00033 -0.00068 -0.00009 -0.00054
|
|
82 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F 0 0.00012 -0.00042 0.00082 0.00005 -0.00021
|
|
84 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 13F+2 -0.00001 0.00005 -0.00010 0.00000 0.00008
|
|
87 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F 0 0.00023 -0.00085 0.00146 0.00011 0.00006
|
|
91 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 14F+2 -0.00005 0.00017 -0.00035 -0.00003 -0.00008
|
|
94 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6S 0.00186
|
|
7 7PX 0.00000 1.01864
|
|
8 7PY 0.00000 0.00000 1.00972
|
|
9 7PZ -0.00494 0.00000 0.00000 0.97941
|
|
10 8PX 0.00000 -0.15847 0.00000 0.00000 0.33243
|
|
11 8PY 0.00000 0.00000 -0.13924 0.00000 0.00000
|
|
12 8PZ 0.01551 0.00000 0.00000 -0.07985 0.00000
|
|
13 9PX 0.00000 -0.01582 0.00000 0.00000 0.15410
|
|
14 9PY 0.00000 0.00000 -0.00591 0.00000 0.00000
|
|
15 9PZ 0.00769 0.00000 0.00000 0.02731 0.00000
|
|
16 10PX 0.00000 -0.08871 0.00000 0.00000 0.19603
|
|
17 10PY 0.00000 0.00000 -0.07190 0.00000 0.00000
|
|
18 10PZ 0.00398 0.00000 0.00000 -0.02292 0.00000
|
|
19 11PX 0.00000 -0.00585 0.00000 0.00000 0.01179
|
|
20 11PY 0.00000 0.00000 -0.00321 0.00000 0.00000
|
|
21 11PZ -0.00024 0.00000 0.00000 0.00016 0.00000
|
|
22 12D 0 -0.00223 0.00000 0.00000 0.00805 0.00000
|
|
23 12D+1 0.00000 -0.00235 0.00000 0.00000 0.00344
|
|
24 12D-1 0.00000 0.00000 0.00210 0.00000 0.00000
|
|
25 12D+2 0.00003 0.00000 0.00000 -0.00013 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.00222 0.00000 0.00000 0.01321 0.00000
|
|
28 13D+1 0.00000 -0.00058 0.00000 0.00000 0.00456
|
|
29 13D-1 0.00000 0.00000 0.00470 0.00000 0.00000
|
|
30 13D+2 0.00006 0.00000 0.00000 -0.00020 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00024 0.00000 0.00000 0.00074 0.00000
|
|
33 14D+1 0.00000 -0.00348 0.00000 0.00000 0.00827
|
|
34 14D-1 0.00000 0.00000 -0.00137 0.00000 0.00000
|
|
35 14D+2 0.00003 0.00000 0.00000 -0.00012 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00075 0.00000 0.00000 -0.00265 0.00000
|
|
38 15F+1 0.00000 -0.00095 0.00000 0.00000 0.00266
|
|
39 15F-1 0.00000 0.00000 -0.00198 0.00000 0.00000
|
|
40 15F+2 -0.00002 0.00000 0.00000 0.00005 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00013 0.00000 0.00000 -0.00038
|
|
43 15F-3 0.00000 0.00000 0.00011 0.00000 0.00000
|
|
44 16F 0 0.00014 0.00000 0.00000 -0.00233 0.00000
|
|
45 16F+1 0.00000 -0.00100 0.00000 0.00000 0.00035
|
|
46 16F-1 0.00000 0.00000 -0.00094 0.00000 0.00000
|
|
47 16F+2 -0.00001 0.00000 0.00000 0.00007 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00039 0.00000 0.00000 -0.00080
|
|
50 16F-3 0.00000 0.00000 0.00038 0.00000 0.00000
|
|
51 2 O 1S 0.00193 0.00000 0.00000 -0.00570 0.00000
|
|
52 2S -0.00564 0.00000 0.00000 0.01384 0.00000
|
|
53 3S -0.00131 0.00000 0.00000 0.00240 0.00000
|
|
54 4S -0.00220 0.00000 0.00000 -0.00825 0.00000
|
|
55 5S -0.00021 0.00000 0.00000 -0.00537 0.00000
|
|
56 6PX 0.00000 0.00841 0.00000 0.00000 -0.02420
|
|
57 6PY 0.00000 0.00000 -0.02088 0.00000 0.00000
|
|
58 6PZ -0.01014 0.00000 0.00000 0.04560 0.00000
|
|
59 7PX 0.00000 0.01053 0.00000 0.00000 -0.03038
|
|
60 7PY 0.00000 0.00000 -0.02747 0.00000 0.00000
|
|
61 7PZ -0.01349 0.00000 0.00000 0.05919 0.00000
|
|
62 8PX 0.00000 0.01826 0.00000 0.00000 -0.04263
|
|
63 8PY 0.00000 0.00000 -0.01543 0.00000 0.00000
|
|
64 8PZ -0.00913 0.00000 0.00000 0.03394 0.00000
|
|
65 9PX 0.00000 0.00697 0.00000 0.00000 -0.01541
|
|
66 9PY 0.00000 0.00000 0.00077 0.00000 0.00000
|
|
67 9PZ -0.00039 0.00000 0.00000 0.00058 0.00000
|
|
68 10D 0 -0.00039 0.00000 0.00000 0.00158 0.00000
|
|
69 10D+1 0.00000 -0.00087 0.00000 0.00000 0.00185
|
|
70 10D-1 0.00000 0.00000 -0.00116 0.00000 0.00000
|
|
71 10D+2 -0.00001 0.00000 0.00000 0.00003 0.00000
|
|
72 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D 0 -0.00135 0.00000 0.00000 0.00512 0.00000
|
|
74 11D+1 0.00000 -0.00243 0.00000 0.00000 0.00543
|
|
75 11D-1 0.00000 0.00000 -0.00430 0.00000 0.00000
|
|
76 11D+2 -0.00001 0.00000 0.00000 0.00003 0.00000
|
|
77 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D 0 -0.00064 0.00000 0.00000 0.00073 0.00000
|
|
79 12D+1 0.00000 -0.00001 0.00000 0.00000 0.00198
|
|
80 12D-1 0.00000 0.00000 -0.00252 0.00000 0.00000
|
|
81 12D+2 -0.00003 0.00000 0.00000 0.00009 0.00000
|
|
82 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F 0 -0.00025 0.00000 0.00000 0.00115 0.00000
|
|
84 13F+1 0.00000 -0.00049 0.00000 0.00000 0.00086
|
|
85 13F-1 0.00000 0.00000 -0.00069 0.00000 0.00000
|
|
86 13F+2 0.00005 0.00000 0.00000 -0.00024 0.00000
|
|
87 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 13F+3 0.00000 -0.00006 0.00000 0.00000 0.00018
|
|
89 13F-3 0.00000 0.00000 0.00012 0.00000 0.00000
|
|
90 14F 0 -0.00027 0.00000 0.00000 0.00120 0.00000
|
|
91 14F+1 0.00000 -0.00007 0.00000 0.00000 0.00082
|
|
92 14F-1 0.00000 0.00000 -0.00090 0.00000 0.00000
|
|
93 14F+2 0.00005 0.00000 0.00000 -0.00021 0.00000
|
|
94 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 14F+3 0.00000 0.00005 0.00000 0.00000 -0.00009
|
|
96 14F-3 0.00000 0.00000 0.00023 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 8PY 0.28739
|
|
12 8PZ 0.00000 0.13612
|
|
13 9PX 0.00000 0.00000 0.07497
|
|
14 9PY 0.13252 0.00000 0.00000 0.06472
|
|
15 9PZ 0.00000 0.06435 0.00000 0.00000 0.03503
|
|
16 10PX 0.00000 0.00000 0.09093 0.00000 0.00000
|
|
17 10PY 0.15715 0.00000 0.00000 0.07273 0.00000
|
|
18 10PZ 0.00000 0.03821 0.00000 0.00000 0.01769
|
|
19 11PX 0.00000 0.00000 0.00541 0.00000 0.00000
|
|
20 11PY 0.00572 0.00000 0.00000 0.00261 0.00000
|
|
21 11PZ 0.00000 -0.00196 0.00000 0.00000 -0.00100
|
|
22 12D 0 0.00000 -0.01823 0.00000 0.00000 -0.00893
|
|
23 12D+1 0.00000 0.00000 0.00144 0.00000 0.00000
|
|
24 12D-1 -0.00652 0.00000 0.00000 -0.00307 0.00000
|
|
25 12D+2 0.00000 0.00026 0.00000 0.00000 0.00013
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 -0.01887 0.00000 0.00000 -0.00884
|
|
28 13D+1 0.00000 0.00000 0.00211 0.00000 0.00000
|
|
29 13D-1 -0.00739 0.00000 0.00000 -0.00334 0.00000
|
|
30 13D+2 0.00000 0.00043 0.00000 0.00000 0.00021
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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91 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 14F+2 -0.00008 0.00021 0.00007 0.00025 0.00001
|
|
94 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 6PX 0.14183
|
|
57 6PY 0.00000 0.00702
|
|
58 6PZ 0.00000 0.00000 0.07337
|
|
59 7PX 0.18114 0.00000 0.00000 0.23134
|
|
60 7PY 0.00000 0.00925 0.00000 0.00000 0.01217
|
|
61 7PZ 0.00000 0.00000 0.09565 0.00000 0.00000
|
|
62 8PX 0.13806 0.00000 0.00000 0.17629 0.00000
|
|
63 8PY 0.00000 0.00563 0.00000 0.00000 0.00741
|
|
64 8PZ 0.00000 0.00000 0.06202 0.00000 0.00000
|
|
65 9PX 0.01398 0.00000 0.00000 0.01783 0.00000
|
|
66 9PY 0.00000 -0.00021 0.00000 0.00000 -0.00028
|
|
67 9PZ 0.00000 0.00000 0.00238 0.00000 0.00000
|
|
68 10D 0 0.00000 0.00000 0.00277 0.00000 0.00000
|
|
69 10D+1 0.00155 0.00000 0.00000 0.00199 0.00000
|
|
70 10D-1 0.00000 0.00039 0.00000 0.00000 0.00052
|
|
71 10D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
72 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D 0 0.00000 0.00000 0.00857 0.00000 0.00000
|
|
74 11D+1 0.00760 0.00000 0.00000 0.00972 0.00000
|
|
75 11D-1 0.00000 0.00153 0.00000 0.00000 0.00201
|
|
76 11D+2 0.00000 0.00000 -0.00008 0.00000 0.00000
|
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77 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D 0 0.00000 0.00000 0.00415 0.00000 0.00000
|
|
79 12D+1 0.00755 0.00000 0.00000 0.00965 0.00000
|
|
80 12D-1 0.00000 0.00121 0.00000 0.00000 0.00160
|
|
81 12D+2 0.00000 0.00000 -0.00019 0.00000 0.00000
|
|
82 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F 0 0.00000 0.00000 0.00154 0.00000 0.00000
|
|
84 13F+1 0.00134 0.00000 0.00000 0.00171 0.00000
|
|
85 13F-1 0.00000 0.00021 0.00000 0.00000 0.00027
|
|
86 13F+2 0.00000 0.00000 -0.00039 0.00000 0.00000
|
|
87 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 13F+3 -0.00087 0.00000 0.00000 -0.00111 0.00000
|
|
89 13F-3 0.00000 -0.00004 0.00000 0.00000 -0.00005
|
|
90 14F 0 0.00000 0.00000 0.00152 0.00000 0.00000
|
|
91 14F+1 0.00313 0.00000 0.00000 0.00400 0.00000
|
|
92 14F-1 0.00000 0.00044 0.00000 0.00000 0.00057
|
|
93 14F+2 0.00000 0.00000 -0.00039 0.00000 0.00000
|
|
94 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 14F+3 -0.00077 0.00000 0.00000 -0.00099 0.00000
|
|
96 14F-3 0.00000 -0.00008 0.00000 0.00000 -0.00010
|
|
61 62 63 64 65
|
|
61 7PZ 0.12494
|
|
62 8PX 0.00000 0.13549
|
|
63 8PY 0.00000 0.00000 0.00451
|
|
64 8PZ 0.08108 0.00000 0.00000 0.05336
|
|
65 9PX 0.00000 0.01436 0.00000 0.00000 0.00189
|
|
66 9PY 0.00000 0.00000 -0.00017 0.00000 0.00000
|
|
67 9PZ 0.00311 0.00000 0.00000 0.00213 0.00000
|
|
68 10D 0 0.00363 0.00000 0.00000 0.00231 0.00000
|
|
69 10D+1 0.00000 0.00139 0.00000 0.00000 0.00007
|
|
70 10D-1 0.00000 0.00000 0.00031 0.00000 0.00000
|
|
71 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D 0 0.01136 0.00000 0.00000 0.00726 0.00000
|
|
74 11D+1 0.00000 0.00701 0.00000 0.00000 0.00048
|
|
75 11D-1 0.00000 0.00000 0.00122 0.00000 0.00000
|
|
76 11D+2 -0.00009 0.00000 0.00000 -0.00004 0.00000
|
|
77 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D 0 0.00546 0.00000 0.00000 0.00355 0.00000
|
|
79 12D+1 0.00000 0.00716 0.00000 0.00000 0.00061
|
|
80 12D-1 0.00000 0.00000 0.00097 0.00000 0.00000
|
|
81 12D+2 -0.00021 0.00000 0.00000 -0.00010 0.00000
|
|
82 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F 0 0.00204 0.00000 0.00000 0.00131 0.00000
|
|
84 13F+1 0.00000 0.00124 0.00000 0.00000 0.00009
|
|
85 13F-1 0.00000 0.00000 0.00016 0.00000 0.00000
|
|
86 13F+2 -0.00051 0.00000 0.00000 -0.00033 0.00000
|
|
87 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 13F+3 0.00000 -0.00085 0.00000 0.00000 -0.00009
|
|
89 13F-3 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
90 14F 0 0.00204 0.00000 0.00000 0.00130 0.00000
|
|
91 14F+1 0.00000 0.00297 0.00000 0.00000 0.00025
|
|
92 14F-1 0.00000 0.00000 0.00035 0.00000 0.00000
|
|
93 14F+2 -0.00051 0.00000 0.00000 -0.00032 0.00000
|
|
94 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 14F+3 0.00000 -0.00074 0.00000 0.00000 -0.00007
|
|
96 14F-3 0.00000 0.00000 -0.00006 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 9PY 0.00001
|
|
67 9PZ 0.00000 0.00009
|
|
68 10D 0 0.00000 0.00008 0.00011
|
|
69 10D+1 0.00000 0.00000 0.00000 0.00003
|
|
70 10D-1 -0.00001 0.00000 0.00000 0.00000 0.00002
|
|
71 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D 0 0.00000 0.00027 0.00036 0.00000 0.00000
|
|
74 11D+1 0.00000 0.00000 0.00000 0.00013 0.00000
|
|
75 11D-1 -0.00005 0.00000 0.00000 0.00000 0.00009
|
|
76 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D 0 0.00000 0.00014 0.00016 0.00000 0.00000
|
|
79 12D+1 0.00000 0.00000 0.00000 0.00010 0.00000
|
|
80 12D-1 -0.00004 0.00000 0.00000 0.00000 0.00007
|
|
81 12D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
82 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F 0 0.00000 0.00005 0.00006 0.00000 0.00000
|
|
84 13F+1 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
85 13F-1 -0.00001 0.00000 0.00000 0.00000 0.00001
|
|
86 13F+2 0.00000 -0.00001 -0.00001 0.00000 0.00000
|
|
87 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 13F+3 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
89 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F 0 0.00000 0.00005 0.00007 0.00000 0.00000
|
|
91 14F+1 0.00000 0.00000 0.00000 0.00004 0.00000
|
|
92 14F-1 -0.00001 0.00000 0.00000 0.00000 0.00002
|
|
93 14F+2 0.00000 -0.00001 -0.00002 0.00000 0.00000
|
|
94 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 14F+3 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
96 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 10D+2 0.00000
|
|
72 10D-2 0.00000 0.00000
|
|
73 11D 0 0.00001 0.00000 0.00120
|
|
74 11D+1 0.00000 0.00000 0.00000 0.00055
|
|
75 11D-1 0.00000 0.00000 0.00000 0.00000 0.00033
|
|
76 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D 0 0.00000 0.00000 0.00053 0.00000 0.00000
|
|
79 12D+1 0.00000 0.00000 0.00000 0.00047 0.00000
|
|
80 12D-1 0.00000 0.00000 0.00000 0.00000 0.00026
|
|
81 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F 0 0.00000 0.00000 0.00021 0.00000 0.00000
|
|
84 13F+1 0.00000 0.00000 0.00000 0.00009 0.00000
|
|
85 13F-1 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
86 13F+2 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
87 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 13F+3 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
89 13F-3 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
90 14F 0 0.00000 0.00000 0.00024 0.00000 0.00000
|
|
91 14F+1 0.00000 0.00000 0.00000 0.00020 0.00000
|
|
92 14F-1 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
93 14F+2 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
94 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 14F+3 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
96 14F-3 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
76 77 78 79 80
|
|
76 11D+2 0.00000
|
|
77 11D-2 0.00000 0.00000
|
|
78 12D 0 0.00000 0.00000 0.00025
|
|
79 12D+1 0.00000 0.00000 0.00000 0.00044
|
|
80 12D-1 0.00000 0.00000 0.00000 0.00000 0.00021
|
|
81 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F 0 0.00000 0.00000 0.00009 0.00000 0.00000
|
|
84 13F+1 0.00000 0.00000 0.00000 0.00008 0.00000
|
|
85 13F-1 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
86 13F+2 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
87 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 13F+3 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
89 13F-3 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
90 14F 0 0.00000 0.00000 0.00010 0.00000 0.00000
|
|
91 14F+1 0.00000 0.00000 0.00000 0.00018 0.00000
|
|
92 14F-1 0.00000 0.00000 0.00000 0.00000 0.00008
|
|
93 14F+2 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
94 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 14F+3 0.00000 0.00000 0.00000 -0.00004 0.00000
|
|
96 14F-3 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
81 82 83 84 85
|
|
81 12D+2 0.00001
|
|
82 12D-2 0.00000 0.00000
|
|
83 13F 0 0.00000 0.00000 0.00004
|
|
84 13F+1 0.00000 0.00000 0.00000 0.00002
|
|
85 13F-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
86 13F+2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
87 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 13F+3 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
89 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F 0 0.00001 0.00000 0.00004 0.00000 0.00000
|
|
91 14F+1 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
92 14F-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
93 14F+2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
94 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 14F+3 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
96 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 13F+2 0.00000
|
|
87 13F-2 0.00000 0.00000
|
|
88 13F+3 0.00000 0.00000 0.00001
|
|
89 13F-3 0.00000 0.00000 0.00000 0.00000
|
|
90 14F 0 -0.00001 0.00000 0.00000 0.00000 0.00005
|
|
91 14F+1 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
92 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 14F+2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
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94 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93 94 95
|
|
91 14F+1 0.00007
|
|
92 14F-1 0.00000 0.00003
|
|
93 14F+2 0.00000 0.00000 0.00000
|
|
94 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
95 14F+3 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
96 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96
|
|
96 14F-3 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Cl 1S 2.17053
|
|
2 2S -0.16386 2.10987
|
|
3 3S -0.00443 -0.06042 0.76491
|
|
4 4S -0.00476 0.08059 0.06353 0.02411
|
|
5 5S 0.00254 -0.06324 0.40931 0.03543 0.33112
|
|
6 6S 0.00003 -0.00079 0.00422 0.00047 0.01277
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 O 1S 0.00000 0.00000 0.00008 0.00000 0.00071
|
|
52 2S 0.00000 0.00007 -0.00390 -0.00023 -0.01695
|
|
53 3S 0.00000 0.00000 -0.00050 -0.00001 -0.00242
|
|
54 4S -0.00007 0.00177 -0.01848 -0.00135 -0.02994
|
|
55 5S -0.00001 0.00022 -0.00049 -0.00003 -0.00176
|
|
56 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 6PZ 0.00000 0.00000 0.00138 0.00000 -0.00136
|
|
59 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 7PZ 0.00001 -0.00033 0.00949 0.00009 -0.00789
|
|
62 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 8PZ -0.00001 0.00029 0.00112 -0.00092 -0.02453
|
|
65 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9PZ -0.00001 0.00023 -0.00139 -0.00013 -0.00240
|
|
68 10D 0 0.00000 0.00000 0.00013 0.00000 0.00000
|
|
69 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D 0 0.00001 -0.00025 0.00264 0.00013 -0.00004
|
|
74 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D 0 0.00000 -0.00012 0.00146 0.00008 -0.00062
|
|
79 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F 0 0.00000 0.00000 0.00009 0.00000 -0.00001
|
|
84 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F 0 0.00001 -0.00023 0.00063 0.00006 0.00001
|
|
91 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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51 52 53 54 55
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96 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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61 62 63 64 65
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61 7PZ 0.24988
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62 8PX 0.00000 0.27099
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63 8PY 0.00000 0.00000 0.11951
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64 8PZ 0.10547 0.00000 0.00000 0.10672
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65 9PX 0.00000 0.01781 0.00000 0.00000 0.00379
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66 9PY 0.00000 0.00000 0.00399 0.00000 0.00000
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67 9PZ 0.00129 0.00000 0.00000 0.00264 0.00000
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72 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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80 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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85 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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86 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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87 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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88 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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89 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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92 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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93 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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94 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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95 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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96 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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66 67 68 69 70
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66 9PY 0.00043
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67 9PZ 0.00000 0.00018
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68 10D 0 0.00000 0.00000 0.00022
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69 10D+1 0.00000 0.00000 0.00000 0.00006
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70 10D-1 0.00000 0.00000 0.00000 0.00000 0.00005
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71 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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72 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 11D 0 0.00000 0.00000 0.00036 0.00000 0.00000
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74 11D+1 0.00000 0.00000 0.00000 0.00013 0.00000
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75 11D-1 0.00000 0.00000 0.00000 0.00000 0.00011
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76 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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78 12D 0 0.00000 0.00000 0.00004 0.00000 0.00000
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79 12D+1 0.00000 0.00000 0.00000 0.00003 0.00000
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80 12D-1 0.00000 0.00000 0.00000 0.00000 0.00002
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81 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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82 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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87 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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89 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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92 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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93 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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94 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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95 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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96 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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71 72 73 74 75
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71 10D+2 0.00000
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72 10D-2 0.00000 0.00000
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73 11D 0 0.00000 0.00000 0.00239
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74 11D+1 0.00000 0.00000 0.00000 0.00109
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75 11D-1 0.00000 0.00000 0.00000 0.00000 0.00089
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76 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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78 12D 0 0.00000 0.00000 0.00064 0.00000 0.00000
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79 12D+1 0.00000 0.00000 0.00000 0.00057 0.00000
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80 12D-1 0.00000 0.00000 0.00000 0.00000 0.00046
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81 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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82 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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84 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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85 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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86 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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87 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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88 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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89 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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90 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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91 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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92 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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93 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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94 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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95 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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96 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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76 77 78 79 80
|
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76 11D+2 0.00000
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77 11D-2 0.00000 0.00000
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78 12D 0 0.00000 0.00000 0.00050
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79 12D+1 0.00000 0.00000 0.00000 0.00087
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80 12D-1 0.00000 0.00000 0.00000 0.00000 0.00069
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81 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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82 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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84 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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85 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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86 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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87 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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88 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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89 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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90 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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91 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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92 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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93 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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94 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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95 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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96 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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81 82 83 84 85
|
|
81 12D+2 0.00002
|
|
82 12D-2 0.00000 0.00000
|
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83 13F 0 0.00000 0.00000 0.00008
|
|
84 13F+1 0.00000 0.00000 0.00000 0.00003
|
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85 13F-1 0.00000 0.00000 0.00000 0.00000 0.00001
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86 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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87 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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88 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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89 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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90 14F 0 0.00000 0.00000 0.00005 0.00000 0.00000
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91 14F+1 0.00000 0.00000 0.00000 0.00004 0.00000
|
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92 14F-1 0.00000 0.00000 0.00000 0.00000 0.00001
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93 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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94 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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95 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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96 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 13F+2 0.00000
|
|
87 13F-2 0.00000 0.00000
|
|
88 13F+3 0.00000 0.00000 0.00001
|
|
89 13F-3 0.00000 0.00000 0.00000 0.00003
|
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90 14F 0 0.00000 0.00000 0.00000 0.00000 0.00011
|
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91 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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92 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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93 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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94 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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95 14F+3 0.00000 0.00000 0.00001 0.00000 0.00000
|
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96 14F-3 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
91 92 93 94 95
|
|
91 14F+1 0.00015
|
|
92 14F-1 0.00000 0.00007
|
|
93 14F+2 0.00000 0.00000 0.00000
|
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94 14F-2 0.00000 0.00000 0.00000 0.00000
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|
95 14F+3 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
96 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96
|
|
96 14F-3 0.00002
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Cl 1S 1.99998 0.99999 0.99999 0.00000
|
|
2 2S 1.90378 0.95189 0.95189 0.00000
|
|
3 3S 1.16936 0.58468 0.58468 0.00000
|
|
4 4S 0.19709 0.09854 0.09854 0.00000
|
|
5 5S 0.64072 0.32036 0.32036 0.00000
|
|
6 6S 0.00612 0.00306 0.00306 0.00000
|
|
7 7PX 1.96420 0.98210 0.98210 0.00000
|
|
8 7PY 1.96264 0.98179 0.98085 0.00095
|
|
9 7PZ 1.95145 0.97572 0.97572 0.00000
|
|
10 8PX 1.09617 0.54808 0.54808 0.00000
|
|
11 8PY 1.04277 0.54427 0.49850 0.04577
|
|
12 8PZ 0.56137 0.28068 0.28068 0.00000
|
|
13 9PX 0.41794 0.20897 0.20897 0.00000
|
|
14 9PY 0.39284 0.20570 0.18714 0.01856
|
|
15 9PZ 0.24098 0.12049 0.12049 0.00000
|
|
16 10PX 0.49996 0.24998 0.24998 0.00000
|
|
17 10PY 0.48745 0.25132 0.23613 0.01519
|
|
18 10PZ 0.06963 0.03481 0.03481 0.00000
|
|
19 11PX 0.01184 0.00592 0.00592 0.00000
|
|
20 11PY 0.00888 0.00446 0.00442 0.00005
|
|
21 11PZ -0.00150 -0.00075 -0.00075 0.00000
|
|
22 12D 0 0.01921 0.00960 0.00960 0.00000
|
|
23 12D+1 0.00784 0.00392 0.00392 0.00000
|
|
24 12D-1 0.00364 0.00318 0.00047 0.00271
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.03002 0.01501 0.01501 0.00000
|
|
28 13D+1 0.02220 0.01110 0.01110 0.00000
|
|
29 13D-1 0.01009 0.00888 0.00121 0.00767
|
|
30 13D+2 0.00001 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00828 -0.00414 -0.00414 0.00000
|
|
33 14D+1 -0.00571 -0.00286 -0.00286 0.00000
|
|
34 14D-1 -0.00588 -0.00523 -0.00065 -0.00458
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00607 0.00303 0.00303 0.00000
|
|
38 15F+1 0.00442 0.00221 0.00221 0.00000
|
|
39 15F-1 0.00255 0.00210 0.00045 0.00165
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 -0.00030 -0.00015 -0.00015 0.00000
|
|
45 16F+1 -0.00253 -0.00126 -0.00126 0.00000
|
|
46 16F-1 -0.00134 -0.00137 0.00003 -0.00139
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00001 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00001 0.00000 0.00000 0.00000
|
|
51 2 O 1S 1.96326 0.98163 0.98163 0.00000
|
|
52 2S 1.06108 0.53054 0.53054 0.00000
|
|
53 3S 0.25200 0.12600 0.12600 0.00000
|
|
54 4S 0.67993 0.33997 0.33997 0.00000
|
|
55 5S 0.02935 0.01467 0.01467 0.00000
|
|
56 6PX 0.55578 0.27789 0.27789 0.00000
|
|
57 6PY 0.30806 0.29246 0.01560 0.27687
|
|
58 6PZ 0.31210 0.15605 0.15605 0.00000
|
|
59 7PX 0.90005 0.45002 0.45002 0.00000
|
|
60 7PY 0.50432 0.47000 0.03431 0.43569
|
|
61 7PZ 0.59320 0.29660 0.29660 0.00000
|
|
62 8PX 0.50894 0.25447 0.25447 0.00000
|
|
63 8PY 0.26134 0.23090 0.03043 0.20047
|
|
64 8PZ 0.30164 0.15082 0.15082 0.00000
|
|
65 9PX 0.00765 0.00382 0.00382 0.00000
|
|
66 9PY 0.00174 0.00271 -0.00098 0.00369
|
|
67 9PZ -0.00025 -0.00012 -0.00012 0.00000
|
|
68 10D 0 0.00139 0.00070 0.00070 0.00000
|
|
69 10D+1 0.00038 0.00019 0.00019 0.00000
|
|
70 10D-1 0.00039 0.00020 0.00018 0.00002
|
|
71 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
72 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
73 11D 0 0.01477 0.00739 0.00739 0.00000
|
|
74 11D+1 0.00534 0.00267 0.00267 0.00000
|
|
75 11D-1 0.00678 0.00315 0.00363 -0.00048
|
|
76 11D+2 0.00001 0.00000 0.00000 0.00000
|
|
77 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
78 12D 0 0.00357 0.00178 0.00178 0.00000
|
|
79 12D+1 0.00409 0.00204 0.00204 0.00000
|
|
80 12D-1 0.01109 0.00426 0.00683 -0.00257
|
|
81 12D+2 0.00002 0.00001 0.00001 0.00000
|
|
82 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
83 13F 0 0.00069 0.00034 0.00034 0.00000
|
|
84 13F+1 0.00025 0.00013 0.00013 0.00000
|
|
85 13F-1 0.00025 0.00013 0.00013 0.00000
|
|
86 13F+2 0.00001 0.00000 0.00000 0.00000
|
|
87 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
88 13F+3 0.00002 0.00001 0.00001 0.00000
|
|
89 13F-3 0.00004 0.00004 0.00000 0.00003
|
|
90 14F 0 0.00153 0.00076 0.00076 0.00000
|
|
91 14F+1 0.00117 0.00058 0.00058 0.00000
|
|
92 14F-1 0.00232 0.00099 0.00132 -0.00033
|
|
93 14F+2 0.00001 0.00000 0.00000 0.00000
|
|
94 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
95 14F+3 0.00001 0.00001 0.00001 0.00000
|
|
96 14F-3 0.00003 0.00002 0.00000 0.00002
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 Cl 16.695266 0.010428
|
|
2 O 0.010428 8.283878
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 Cl 0.166390 -0.079813
|
|
2 O -0.079813 0.993235
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Cl 0.294306 0.086577
|
|
2 O -0.294306 0.913423
|
|
Sum of Mulliken charges = 0.00000 1.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 Cl 0.294306 0.086577
|
|
2 O -0.294306 0.913423
|
|
Electronic spatial extent (au): <R**2>= 88.3323
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.7180 Tot= 0.7180
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -18.2469 YY= -17.1164 ZZ= -17.1704
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.7357 YY= 0.3949 ZZ= 0.3408
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 1.5690 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.8790 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -1.5826 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -18.5681 YYYY= -17.0537 ZZZZ= -68.1476 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -5.9369 XXZZ= -16.1965 YYZZ= -14.3333
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 4.518827533427D+01 E-N=-1.361961439846D+03 KE= 5.342379577435D+02
|
|
Symmetry A1 KE= 4.347479413469D+02
|
|
Symmetry A2 KE= 3.709338535127D-36
|
|
Symmetry B1 KE= 5.101796826252D+01
|
|
Symmetry B2 KE= 4.847204813406D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -104.917253 137.135962
|
|
2 O -20.703084 29.208539
|
|
3 O -10.637352 21.794682
|
|
4 O -8.104364 20.605518
|
|
5 O -8.103570 20.669301
|
|
6 O -8.100781 20.661345
|
|
7 O -1.469388 2.806260
|
|
8 O -1.064839 3.292145
|
|
9 O -0.731989 2.241325
|
|
10 O -0.665987 2.530866
|
|
11 O -0.659684 2.217570
|
|
12 O -0.482458 2.598358
|
|
13 O -0.458332 2.714219
|
|
14 V 0.061859 0.571337
|
|
15 V 0.107915 0.334215
|
|
16 V 0.108275 0.222211
|
|
17 V 0.110740 0.218510
|
|
18 V 0.156658 1.501737
|
|
19 V 0.184144 0.615052
|
|
20 V 0.186964 0.268551
|
|
21 V 0.193961 0.291701
|
|
22 V 0.326855 0.584621
|
|
23 V 0.327650 0.542182
|
|
24 V 0.329924 0.692100
|
|
25 V 0.409748 0.746590
|
|
26 V 0.418957 0.773772
|
|
27 V 0.506615 1.626091
|
|
28 V 0.592901 1.429998
|
|
29 V 0.599671 1.418116
|
|
30 V 0.634851 1.199621
|
|
31 V 0.691376 0.807086
|
|
32 V 0.691477 0.795164
|
|
33 V 0.737394 1.622357
|
|
34 V 0.761221 1.188171
|
|
35 V 0.774516 1.192625
|
|
36 V 0.883833 1.680424
|
|
37 V 0.883878 1.680288
|
|
38 V 0.908316 1.922334
|
|
39 V 0.931318 1.957956
|
|
40 V 1.000543 2.104355
|
|
41 V 1.084201 2.826638
|
|
42 V 1.104082 1.759311
|
|
43 V 1.127950 1.789936
|
|
44 V 1.142890 1.960650
|
|
45 V 1.159113 1.306996
|
|
46 V 1.159132 1.307337
|
|
47 V 1.274167 1.443568
|
|
48 V 1.274446 1.444467
|
|
49 V 1.492609 1.774496
|
|
50 V 1.502663 1.777503
|
|
51 V 1.712005 2.960580
|
|
52 V 1.976675 3.504497
|
|
53 V 2.049442 2.197631
|
|
54 V 2.049459 2.197623
|
|
55 V 2.086284 2.773570
|
|
56 V 2.086906 2.784225
|
|
57 V 2.202952 3.179181
|
|
58 V 2.235659 3.193440
|
|
59 V 2.310970 2.725271
|
|
60 V 2.313193 2.692421
|
|
61 V 2.341828 4.668524
|
|
62 V 2.421204 3.705458
|
|
63 V 2.465625 5.910701
|
|
64 V 2.478760 5.954181
|
|
65 V 2.508145 4.138754
|
|
66 V 2.508441 4.135832
|
|
67 V 2.591895 4.150146
|
|
68 V 2.604795 4.131319
|
|
69 V 2.919679 5.728001
|
|
70 V 2.930918 5.673021
|
|
71 V 3.020372 3.913005
|
|
72 V 3.020376 3.913066
|
|
73 V 3.059635 3.983867
|
|
74 V 3.059882 3.981388
|
|
75 V 3.112838 4.763721
|
|
76 V 3.290565 6.031321
|
|
77 V 3.382530 4.728425
|
|
78 V 3.403477 4.715888
|
|
79 V 3.511597 8.856498
|
|
80 V 4.223456 9.437855
|
|
81 V 4.288620 9.441739
|
|
82 V 5.014395 10.712381
|
|
83 V 6.328888 13.698345
|
|
84 V 6.406332 7.421728
|
|
85 V 6.406419 7.421725
|
|
86 V 6.514864 7.588512
|
|
87 V 6.518781 7.577064
|
|
88 V 6.684727 7.809681
|
|
89 V 6.723343 8.141513
|
|
90 V 6.732315 7.810179
|
|
91 V 6.927773 9.587292
|
|
92 V 6.928276 9.583311
|
|
93 V 7.126227 9.811572
|
|
94 V 7.185647 9.811092
|
|
95 V 7.574488 11.912942
|
|
96 V 11.321129 32.047369
|
|
Total kinetic energy from orbitals= 5.369521769742D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 Cl(35) 0.00000 0.00000 0.00000 0.00000
|
|
2 O(17) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom -0.318607 0.559724 -0.241116
|
|
2 Atom -1.868620 3.728322 -1.859701
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa -0.3186 -16.675 -5.950 -5.562 1.0000 0.0000 0.0000
|
|
1 Cl(35) Bbb -0.2411 -12.619 -4.503 -4.209 0.0000 0.0000 1.0000
|
|
Bcc 0.5597 29.295 10.453 9.772 0.0000 1.0000 0.0000
|
|
|
|
Baa -1.8686 135.212 48.247 45.102 1.0000 0.0000 0.0000
|
|
2 O(17) Bbb -1.8597 134.567 48.017 44.887 0.0000 0.0000 1.0000
|
|
Bcc 3.7283 -269.779 -96.264 -89.989 0.0000 1.0000 0.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Apr 5 05:16:03 2019, MaxMem= 13421772800 cpu: 13.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\Cl1O1(2)\LOOS\05-Apr-
|
|
2019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,2\Cl\O,1,1.59
|
|
262773\\Version=ES64L-G09RevD.01\HF=-534.2986629\MP2=-534.6992034\MP3=
|
|
-534.7206917\PUHF=-534.2986629\PMP2-0=-534.6992034\MP4SDQ=-534.725907\
|
|
CCSD=-534.7292359\CCSD(T)=-534.7482652\RMSD=8.770e-09\PG=C*V [C*(O1Cl1
|
|
)]\\@
|
|
|
|
|
|
THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS.
|
|
-- M.D. KAMEN
|
|
Job cpu time: 0 days 19 hours 13 minutes 58.0 seconds.
|
|
File lengths (MBytes): RWF= 190 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 05:16:04 2019.
|