3456 lines
220 KiB
Plaintext
3456 lines
220 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=Cl2.inp
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Output=Cl2.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-191250.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 191251.
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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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|
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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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|
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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
|
||
|
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,
|
||
|
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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26-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVTZ pop=full gfprint
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-------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Tue Mar 26 22:33:03 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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Cl
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Cl 1 R
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Variables:
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R 2.01648
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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 35
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AtmWgt= 34.9688527 34.9688527
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NucSpn= 3 3
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AtZEff= 0.0000000 0.0000000
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NQMom= -8.1650000 -8.1650000
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NMagM= 0.8218740 0.8218740
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AtZNuc= 17.0000000 17.0000000
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Leave Link 101 at Tue Mar 26 22:33:03 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 17 0 0.000000 0.000000 0.000000
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2 17 0 0.000000 0.000000 2.016482
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---------------------------------------------------------------------
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Stoichiometry Cl2
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Framework group D*H[C*(Cl.Cl)]
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Deg. of freedom 1
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Full point group D*H NOp 8
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup C2 NOp 2
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 17 0 0.000000 0.000000 1.008241
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2 17 0 0.000000 0.000000 -1.008241
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---------------------------------------------------------------------
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|
Rotational constants (GHZ): 0.0000000 7.1084842 7.1084842
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Leave Link 202 at Tue Mar 26 22:33:03 2019, MaxMem= 33554432 cpu: 0.0
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||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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|
Standard basis: CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 26 primitive shells out of 120 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 1.905299592714
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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 1.905299592714
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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 1.905299592714
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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 1.905299592714
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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 1.905299592714
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0.1625000000D+00 0.1000000000D+01
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||
|
Atom Cl1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 1.905299592714
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||
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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
|
||
|
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 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 1.905299592714
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0.1568000000D+03 0.3034278089D-04
|
||
|
0.4998000000D+02 -0.1224758259D-02
|
||
|
0.1842000000D+02 -0.6014297716D-02
|
||
|
0.7240000000D+01 -0.2764013227D-01
|
||
|
0.2922000000D+01 0.4351056122D-03
|
||
|
0.3818000000D+00 0.1003072725D+01
|
||
|
Atom Cl1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.905299592714
|
||
|
0.1022000000D+01 0.1000000000D+01
|
||
|
Atom Cl1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.905299592714
|
||
|
0.1301000000D+00 0.1000000000D+01
|
||
|
Atom Cl1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.905299592714
|
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0.1046000000D+01 0.1000000000D+01
|
||
|
Atom Cl1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.905299592714
|
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|
0.3440000000D+00 0.1000000000D+01
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|
Atom Cl1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 1.905299592714
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0.7060000000D+00 0.1000000000D+01
|
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|
Atom Cl2 Shell 13 S 11 bf 35 - 35 0.000000000000 0.000000000000 -1.905299592714
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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 Cl2 Shell 14 S 9 bf 36 - 36 0.000000000000 0.000000000000 -1.905299592714
|
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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 Cl2 Shell 15 S 8 bf 37 - 37 0.000000000000 0.000000000000 -1.905299592714
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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
|
||
|
0.1583000000D+02 0.4473434898D-03
|
||
|
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 Cl2 Shell 16 S 1 bf 38 - 38 0.000000000000 0.000000000000 -1.905299592714
|
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0.9768000000D+00 0.1000000000D+01
|
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Atom Cl2 Shell 17 S 1 bf 39 - 39 0.000000000000 0.000000000000 -1.905299592714
|
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|
0.1625000000D+00 0.1000000000D+01
|
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|
Atom Cl2 Shell 18 P 6 bf 40 - 42 0.000000000000 0.000000000000 -1.905299592714
|
||
|
0.6633000000D+03 0.2472064025D-02
|
||
|
0.1568000000D+03 0.1975502338D-01
|
||
|
0.4998000000D+02 0.9099173548D-01
|
||
|
0.1842000000D+02 0.2631878341D+00
|
||
|
0.7240000000D+01 0.4490780732D+00
|
||
|
0.2922000000D+01 0.3601830723D+00
|
||
|
Atom Cl2 Shell 19 P 6 bf 43 - 45 0.000000000000 0.000000000000 -1.905299592714
|
||
|
0.1568000000D+03 0.3034278089D-04
|
||
|
0.4998000000D+02 -0.1224758259D-02
|
||
|
0.1842000000D+02 -0.6014297716D-02
|
||
|
0.7240000000D+01 -0.2764013227D-01
|
||
|
0.2922000000D+01 0.4351056122D-03
|
||
|
0.3818000000D+00 0.1003072725D+01
|
||
|
Atom Cl2 Shell 20 P 1 bf 46 - 48 0.000000000000 0.000000000000 -1.905299592714
|
||
|
0.1022000000D+01 0.1000000000D+01
|
||
|
Atom Cl2 Shell 21 P 1 bf 49 - 51 0.000000000000 0.000000000000 -1.905299592714
|
||
|
0.1301000000D+00 0.1000000000D+01
|
||
|
Atom Cl2 Shell 22 D 1 bf 52 - 56 0.000000000000 0.000000000000 -1.905299592714
|
||
|
0.1046000000D+01 0.1000000000D+01
|
||
|
Atom Cl2 Shell 23 D 1 bf 57 - 61 0.000000000000 0.000000000000 -1.905299592714
|
||
|
0.3440000000D+00 0.1000000000D+01
|
||
|
Atom Cl2 Shell 24 F 1 bf 62 - 68 0.000000000000 0.000000000000 -1.905299592714
|
||
|
0.7060000000D+00 0.1000000000D+01
|
||
|
There are 18 symmetry adapted cartesian basis functions of AG symmetry.
|
||
|
There are 3 symmetry adapted cartesian basis functions of B1G symmetry.
|
||
|
There are 9 symmetry adapted cartesian basis functions of B2G symmetry.
|
||
|
There are 9 symmetry adapted cartesian basis functions of B3G symmetry.
|
||
|
There are 3 symmetry adapted cartesian basis functions of AU symmetry.
|
||
|
There are 18 symmetry adapted cartesian basis functions of B1U symmetry.
|
||
|
There are 9 symmetry adapted cartesian basis functions of B2U symmetry.
|
||
|
There are 9 symmetry adapted cartesian basis functions of B3U symmetry.
|
||
|
There are 15 symmetry adapted basis functions of AG symmetry.
|
||
|
There are 3 symmetry adapted basis functions of B1G symmetry.
|
||
|
There are 8 symmetry adapted basis functions of B2G symmetry.
|
||
|
There are 8 symmetry adapted basis functions of B3G symmetry.
|
||
|
There are 3 symmetry adapted basis functions of AU symmetry.
|
||
|
There are 15 symmetry adapted basis functions of B1U symmetry.
|
||
|
There are 8 symmetry adapted basis functions of B2U symmetry.
|
||
|
There are 8 symmetry adapted basis functions of B3U symmetry.
|
||
|
68 basis functions, 188 primitive gaussians, 78 cartesian basis functions
|
||
|
17 alpha electrons 17 beta electrons
|
||
|
nuclear repulsion energy 75.8410911085 Hartrees.
|
||
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||
|
NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||
|
Integral buffers will be 131072 words long.
|
||
|
Raffenetti 2 integral format.
|
||
|
Two-electron integral symmetry is turned on.
|
||
|
Leave Link 301 at Tue Mar 26 22:33:04 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||
|
One-electron integrals computed using PRISM.
|
||
|
One-electron integral symmetry used in STVInt
|
||
|
NBasis= 68 RedAO= T EigKep= 1.17D-02 NBF= 15 3 8 8 3 15 8 8
|
||
|
NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 15 3 8 8 3 15 8 8
|
||
|
Leave Link 302 at Tue Mar 26 22:33:04 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||
|
DipDrv: MaxL=1.
|
||
|
Leave Link 303 at Tue Mar 26 22:33:04 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||
|
ExpMin= 1.30D-01 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
|
||
|
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
Harris En= -918.105835722820
|
||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||
|
Initial guess orbital symmetries:
|
||
|
Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU)
|
||
|
(PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
|
||
|
(PIG)
|
||
|
Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (PIU) (PIU) (PIG)
|
||
|
(PIG) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU)
|
||
|
(SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (SGG) (PIU)
|
||
|
(PIU) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) (DLTG)
|
||
|
(DLTG) (SGU) (PHIU) (PHIU) (PHIG) (PHIG) (PIU)
|
||
|
(PIU) (SGG) (PIG) (PIG) (SGU) (DLTU) (DLTU) (SGG)
|
||
|
(PIG) (PIG) (SGU) (SGG) (SGU)
|
||
|
The electronic state of the initial guess is 1-SGG.
|
||
|
Leave Link 401 at Tue Mar 26 22:33:05 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||
|
Restricted open shell SCF:
|
||
|
Using DIIS extrapolation, IDIIS= 1040.
|
||
|
Integral symmetry usage will be decided dynamically.
|
||
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4804614.
|
||
|
IVT= 38098 IEndB= 38098 NGot= 33554432 MDV= 32790873
|
||
|
LenX= 32790873 LenY= 32784348
|
||
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||
|
Requested convergence on MAX density matrix=1.00D-06.
|
||
|
Requested convergence on energy=1.00D-06.
|
||
|
No special actions if energy rises.
|
||
|
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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -918.948264469505
|
||
|
DIIS: error= 9.46D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -918.948264469505 IErMin= 1 ErrMin= 9.46D-02
|
||
|
ErrMax= 9.46D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-01 BMatP= 2.54D-01
|
||
|
IDIUse=3 WtCom= 5.42D-02 WtEn= 9.46D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.468 Goal= None Shift= 0.000
|
||
|
GapD= 0.468 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||
|
RMSDP=3.31D-03 MaxDP=6.16D-02 OVMax= 5.13D-02
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -918.996024763321 Delta-E= -0.047760293816 Rises=F Damp=F
|
||
|
DIIS: error= 7.43D-03 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -918.996024763321 IErMin= 2 ErrMin= 7.43D-03
|
||
|
ErrMax= 7.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-03 BMatP= 2.54D-01
|
||
|
IDIUse=3 WtCom= 9.26D-01 WtEn= 7.43D-02
|
||
|
Coeff-Com: 0.241D-01 0.976D+00
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: 0.223D-01 0.978D+00
|
||
|
Gap= 0.477 Goal= None Shift= 0.000
|
||
|
RMSDP=5.99D-04 MaxDP=5.91D-03 DE=-4.78D-02 OVMax= 1.67D-02
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -918.998036772375 Delta-E= -0.002012009055 Rises=F Damp=F
|
||
|
DIIS: error= 3.55D-03 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -918.998036772375 IErMin= 3 ErrMin= 3.55D-03
|
||
|
ErrMax= 3.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-04 BMatP= 2.78D-03
|
||
|
IDIUse=3 WtCom= 9.64D-01 WtEn= 3.55D-02
|
||
|
Coeff-Com: -0.927D-02 0.195D+00 0.814D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.894D-02 0.188D+00 0.821D+00
|
||
|
Gap= 0.477 Goal= None Shift= 0.000
|
||
|
RMSDP=1.74D-04 MaxDP=2.35D-03 DE=-2.01D-03 OVMax= 6.91D-03
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -918.998318374972 Delta-E= -0.000281602597 Rises=F Damp=F
|
||
|
DIIS: error= 5.84D-04 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -918.998318374972 IErMin= 4 ErrMin= 5.84D-04
|
||
|
ErrMax= 5.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.61D-06 BMatP= 3.09D-04
|
||
|
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.84D-03
|
||
|
Coeff-Com: -0.996D-03-0.494D-01-0.104D-01 0.106D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.990D-03-0.492D-01-0.103D-01 0.106D+01
|
||
|
Gap= 0.478 Goal= None Shift= 0.000
|
||
|
RMSDP=4.00D-05 MaxDP=4.84D-04 DE=-2.82D-04 OVMax= 1.34D-03
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -918.998333915954 Delta-E= -0.000015540982 Rises=F Damp=F
|
||
|
DIIS: error= 1.86D-04 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -918.998333915954 IErMin= 5 ErrMin= 1.86D-04
|
||
|
ErrMax= 1.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-07 BMatP= 9.61D-06
|
||
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03
|
||
|
Coeff-Com: 0.809D-03-0.331D-02-0.457D-01-0.128D+00 0.118D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.807D-03-0.331D-02-0.457D-01-0.128D+00 0.118D+01
|
||
|
Gap= 0.479 Goal= None Shift= 0.000
|
||
|
RMSDP=9.20D-06 MaxDP=1.29D-04 DE=-1.55D-05 OVMax= 5.88D-04
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -918.998334727534 Delta-E= -0.000000811580 Rises=F Damp=F
|
||
|
DIIS: error= 1.36D-05 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -918.998334727534 IErMin= 6 ErrMin= 1.36D-05
|
||
|
ErrMax= 1.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-09 BMatP= 4.28D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.226D-04 0.266D-02 0.249D-02-0.365D-01-0.711D-02 0.104D+01
|
||
|
Coeff: -0.226D-04 0.266D-02 0.249D-02-0.365D-01-0.711D-02 0.104D+01
|
||
|
Gap= 0.479 Goal= None Shift= 0.000
|
||
|
RMSDP=1.48D-06 MaxDP=2.12D-05 DE=-8.12D-07 OVMax= 6.12D-05
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -918.998334740838 Delta-E= -0.000000013304 Rises=F Damp=F
|
||
|
DIIS: error= 1.94D-06 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -918.998334740838 IErMin= 7 ErrMin= 1.94D-06
|
||
|
ErrMax= 1.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-10 BMatP= 9.00D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.102D-04-0.555D-03 0.506D-03 0.969D-02-0.216D-01-0.251D+00
|
||
|
Coeff-Com: 0.126D+01
|
||
|
Coeff: -0.102D-04-0.555D-03 0.506D-03 0.969D-02-0.216D-01-0.251D+00
|
||
|
Coeff: 0.126D+01
|
||
|
Gap= 0.479 Goal= None Shift= 0.000
|
||
|
RMSDP=3.63D-07 MaxDP=4.20D-06 DE=-1.33D-08 OVMax= 1.25D-05
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -918.998334741408 Delta-E= -0.000000000570 Rises=F Damp=F
|
||
|
DIIS: error= 3.05D-07 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -918.998334741408 IErMin= 8 ErrMin= 3.05D-07
|
||
|
ErrMax= 3.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-12 BMatP= 2.48D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.181D-05 0.809D-04-0.113D-03-0.150D-02 0.421D-02 0.400D-01
|
||
|
Coeff-Com: -0.270D+00 0.123D+01
|
||
|
Coeff: 0.181D-05 0.809D-04-0.113D-03-0.150D-02 0.421D-02 0.400D-01
|
||
|
Coeff: -0.270D+00 0.123D+01
|
||
|
Gap= 0.479 Goal= None Shift= 0.000
|
||
|
RMSDP=3.79D-08 MaxDP=4.52D-07 DE=-5.70D-10 OVMax= 1.35D-06
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -918.998334741416 Delta-E= -0.000000000008 Rises=F Damp=F
|
||
|
DIIS: error= 4.70D-08 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -918.998334741416 IErMin= 9 ErrMin= 4.70D-08
|
||
|
ErrMax= 4.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-14 BMatP= 2.69D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.502D-06-0.228D-04 0.334D-04 0.417D-03-0.120D-02-0.109D-01
|
||
|
Coeff-Com: 0.771D-01-0.419D+00 0.135D+01
|
||
|
Coeff: -0.502D-06-0.228D-04 0.334D-04 0.417D-03-0.120D-02-0.109D-01
|
||
|
Coeff: 0.771D-01-0.419D+00 0.135D+01
|
||
|
Gap= 0.479 Goal= None Shift= 0.000
|
||
|
RMSDP=5.19D-09 MaxDP=6.28D-08 DE=-7.96D-12 OVMax= 2.19D-07
|
||
|
|
||
|
SCF Done: E(ROHF) = -918.998334741 A.U. after 9 cycles
|
||
|
NFock= 9 Conv=0.52D-08 -V/T= 2.0001
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 9.189090395025D+02 PE=-2.339798540462D+03 EE= 4.260500751092D+02
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
Leave Link 502 at Tue Mar 26 22:33:08 2019, MaxMem= 33554432 cpu: 0.6
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
|
||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
ExpMin= 1.30D-01 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 4.14D-04
|
||
|
Largest core mixing into a valence orbital is 1.72D-04
|
||
|
Largest valence mixing into a core orbital is 4.14D-04
|
||
|
Largest core mixing into a valence orbital is 1.72D-04
|
||
|
Range of M.O.s used for correlation: 11 68
|
||
|
NBasis= 68 NAE= 17 NBE= 17 NFC= 10 NFV= 0
|
||
|
NROrb= 58 NOA= 7 NOB= 7 NVA= 51 NVB= 51
|
||
|
Singles contribution to E2= -0.4932219555D-15
|
||
|
Leave Link 801 at Tue Mar 26 22:33:09 2019, MaxMem= 33554432 cpu: 0.5
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 4 MOrb= 7 LenV= 33221553
|
||
|
LASXX= 78741 LTotXX= 78741 LenRXX= 163661
|
||
|
LTotAB= 84920 MaxLAS= 701974 LenRXY= 0
|
||
|
NonZer= 242402 LenScr= 720896 LnRSAI= 701974
|
||
|
LnScr1= 1572864 LExtra= 0 Total= 3159395
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
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= 4 MOrb= 7 LenV= 33221553
|
||
|
LASXX= 78741 LTotXX= 78741 LenRXX= 144426
|
||
|
LTotAB= 65685 MaxLAS= 701974 LenRXY= 0
|
||
|
NonZer= 223167 LenScr= 720896 LnRSAI= 701974
|
||
|
LnScr1= 1572864 LExtra= 0 Total= 3140160
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 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.
|
||
|
Spin components of T(2) and E(2):
|
||
|
alpha-alpha T2 = 0.1804115577D-01 E2= -0.4659786250D-01
|
||
|
alpha-beta T2 = 0.1025791735D+00 E2= -0.2851094663D+00
|
||
|
beta-beta T2 = 0.1804115577D-01 E2= -0.4659786250D-01
|
||
|
ANorm= 0.1067080824D+01
|
||
|
E2 = -0.3783051913D+00 EUMP2 = -0.91937663993271D+03
|
||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
E(PUHF)= -0.91899833474D+03 E(PMP2)= -0.91937663993D+03
|
||
|
Leave Link 804 at Tue Mar 26 22:33:11 2019, MaxMem= 33554432 cpu: 1.4
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
Frozen-core window: NFC= 10 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=4702969.
|
||
|
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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
CCSD(T)
|
||
|
=======
|
||
|
Iterations= 50 Convergence= 0.100D-06
|
||
|
Iteration Nr. 1
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
MP4(R+Q)= 0.45340155D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 1.1729448D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3669425837
|
||
|
E3= -0.33625697D-01 EROMP3= -0.91941026563D+03
|
||
|
E4(SDQ)= 0.33376998D-03 ROMP4(SDQ)= -0.91940993186D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.36659073 E(Corr)= -919.36492547
|
||
|
NORM(A)= 0.10624446D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 4.5792776D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3809443565
|
||
|
DE(Corr)= -0.39985055 E(CORR)= -919.39818529 Delta=-3.33D-02
|
||
|
NORM(A)= 0.10673098D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 3.0706710D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3908541007
|
||
|
DE(Corr)= -0.40347735 E(CORR)= -919.40181209 Delta=-3.63D-03
|
||
|
NORM(A)= 0.10715502D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 2.1622760D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.4092417328
|
||
|
DE(Corr)= -0.40562912 E(CORR)= -919.40396386 Delta=-2.15D-03
|
||
|
NORM(A)= 0.10804323D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 1.8122357D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.4102783533
|
||
|
DE(Corr)= -0.41043421 E(CORR)= -919.40876895 Delta=-4.81D-03
|
||
|
NORM(A)= 0.10810992D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 6.5264025D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.4108373008
|
||
|
DE(Corr)= -0.41069317 E(CORR)= -919.40902791 Delta=-2.59D-04
|
||
|
NORM(A)= 0.10814152D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 8.2666379D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.4108319611
|
||
|
DE(Corr)= -0.41083364 E(CORR)= -919.40916838 Delta=-1.40D-04
|
||
|
NORM(A)= 0.10814189D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 3.1545328D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.4108346074
|
||
|
DE(Corr)= -0.41083458 E(CORR)= -919.40916932 Delta=-9.35D-07
|
||
|
NORM(A)= 0.10814190D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 9.3777047D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.4108337118
|
||
|
DE(Corr)= -0.41083385 E(CORR)= -919.40916859 Delta= 7.29D-07
|
||
|
NORM(A)= 0.10814190D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 3.4285098D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.4108341861
|
||
|
DE(Corr)= -0.41083417 E(CORR)= -919.40916891 Delta=-3.20D-07
|
||
|
NORM(A)= 0.10814190D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 8.8608552D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.4108341495
|
||
|
DE(Corr)= -0.41083412 E(CORR)= -919.40916887 Delta= 4.35D-08
|
||
|
NORM(A)= 0.10814190D+01
|
||
|
CI/CC converged in 11 iterations to DelEn= 4.35D-08 Conv= 1.00D-07 ErrA1= 8.86D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 9.84D-02
|
||
|
Time for triples= 204.62 seconds.
|
||
|
T4(CCSD)= -0.17652799D-01
|
||
|
T5(CCSD)= 0.19950611D-03
|
||
|
CCSD(T)= -0.91942662216D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Wed Mar 27 00:06:41 2019, MaxMem= 33554432 cpu: 215.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Population analysis using the SCF density.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Orbital symmetries:
|
||
|
Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU)
|
||
|
(PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
|
||
|
(PIG)
|
||
|
Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (PIU) (PIU) (PIG)
|
||
|
(PIG) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU)
|
||
|
(SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (DLTG)
|
||
|
(DLTG) (PIU) (PIU) (DLTU) (DLTU) (DLTG) (DLTG)
|
||
|
(PIG) (PIG) (SGU) (PHIU) (PHIU) (PHIG) (PHIG)
|
||
|
(PIU) (PIU) (SGU) (SGG) (DLTU) (DLTU) (PIG) (PIG)
|
||
|
(SGG) (PIG) (PIG) (SGU) (SGG) (SGU)
|
||
|
The electronic state is 1-SGG.
|
||
|
Alpha occ. eigenvalues -- -104.89955-104.89955 -10.62053 -10.62038 -8.08749
|
||
|
Alpha occ. eigenvalues -- -8.08727 -8.08439 -8.08439 -8.08438 -8.08438
|
||
|
Alpha occ. eigenvalues -- -1.21047 -1.01745 -0.59142 -0.56553 -0.56553
|
||
|
Alpha occ. eigenvalues -- -0.44599 -0.44599
|
||
|
Alpha virt. eigenvalues -- 0.03265 0.39717 0.42575 0.46142 0.46142
|
||
|
Alpha virt. eigenvalues -- 0.50084 0.50084 0.51428 0.51428 0.54211
|
||
|
Alpha virt. eigenvalues -- 0.57833 0.57833 0.68931 0.68931 0.78575
|
||
|
Alpha virt. eigenvalues -- 0.84492 0.90744 0.90744 1.29851 2.08103
|
||
|
Alpha virt. eigenvalues -- 2.11384 2.11384 2.13856 2.13856 2.22158
|
||
|
Alpha virt. eigenvalues -- 2.22158 2.23301 2.23301 2.26078 2.26078
|
||
|
Alpha virt. eigenvalues -- 2.26417 2.26417 2.29163 2.36099 2.36099
|
||
|
Alpha virt. eigenvalues -- 2.40022 2.40022 2.51931 2.51931 2.52458
|
||
|
Alpha virt. eigenvalues -- 2.52940 2.54226 2.54226 2.56003 2.56003
|
||
|
Alpha virt. eigenvalues -- 2.76634 3.07595 3.07595 4.03420 4.55413
|
||
|
Alpha virt. eigenvalues -- 5.20007
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O
|
||
|
Eigenvalues -- -104.89955-104.89955 -10.62053 -10.62038 -8.08749
|
||
|
1 1 Cl 1S 0.70678 0.70678 -0.19882 -0.19885 -0.00115
|
||
|
2 2S 0.00136 0.00137 0.69239 0.69222 0.00469
|
||
|
3 3S 0.00009 0.00011 -0.00474 -0.00516 -0.00005
|
||
|
4 4S -0.00026 -0.00028 0.05568 0.05618 -0.00064
|
||
|
5 5S -0.00003 -0.00003 0.00148 0.00088 0.00017
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ -0.00005 -0.00005 -0.00350 -0.00348 0.68720
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ -0.00002 -0.00005 0.00011 0.00139 -0.00434
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00003 0.00004 -0.00093 -0.00128 0.04298
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00001 0.00001 -0.00006 0.00012 0.00153
|
||
|
18 10D 0 0.00001 0.00000 0.00065 0.00061 -0.00069
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00001 0.00002 -0.00027 -0.00109 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 -0.00001 -0.00008 0.00024 0.00021
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S 0.70678 -0.70678 -0.19882 0.19885 -0.00115
|
||
|
36 2S 0.00136 -0.00137 0.69239 -0.69222 0.00469
|
||
|
37 3S 0.00009 -0.00011 -0.00474 0.00516 -0.00005
|
||
|
38 4S -0.00026 0.00028 0.05568 -0.05618 -0.00064
|
||
|
39 5S -0.00003 0.00003 0.00148 -0.00088 0.00017
|
||
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PZ 0.00005 -0.00005 0.00350 -0.00348 -0.68720
|
||
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 7PZ 0.00002 -0.00005 -0.00011 0.00139 0.00434
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8PZ -0.00003 0.00004 0.00093 -0.00128 -0.04298
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9PZ -0.00001 0.00001 0.00006 0.00012 -0.00153
|
||
|
52 10D 0 0.00001 0.00000 0.00065 -0.00061 -0.00069
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 -0.00001 -0.00002 -0.00027 0.00109 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 -0.00001 0.00008 0.00024 -0.00021
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
(SGU)--O (PIU)--O (PIU)--O (PIG)--O (PIG)--O
|
||
|
Eigenvalues -- -8.08727 -8.08439 -8.08439 -8.08438 -8.08438
|
||
|
1 1 Cl 1S -0.00112 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00463 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S -0.00016 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S -0.00141 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00305 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.68850 0.00000 0.00000 0.68850
|
||
|
7 6PY 0.00000 0.00000 0.68850 0.68850 0.00000
|
||
|
8 6PZ 0.68715 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 -0.00335 0.00000 0.00000 -0.00361
|
||
|
10 7PY 0.00000 0.00000 -0.00335 -0.00361 0.00000
|
||
|
11 7PZ -0.00688 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.04007 0.00000 0.00000 0.04016
|
||
|
13 8PY 0.00000 0.00000 0.04007 0.04016 0.00000
|
||
|
14 8PZ 0.04381 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00098 0.00000 0.00000 0.00123
|
||
|
16 9PY 0.00000 0.00000 0.00098 0.00123 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 -0.00078 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 -0.00051 0.00000 0.00000 -0.00051
|
||
|
20 10D-1 0.00000 0.00000 -0.00051 -0.00051 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00226 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00016 0.00000 0.00000 0.00036
|
||
|
25 11D-1 0.00000 0.00000 0.00016 0.00036 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 -0.00043 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00019 0.00000 0.00000 0.00002
|
||
|
30 12F-1 0.00000 0.00000 0.00019 0.00002 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S 0.00112 0.00000 0.00000 0.00000 0.00000
|
||
|
36 2S -0.00463 0.00000 0.00000 0.00000 0.00000
|
||
|
37 3S 0.00016 0.00000 0.00000 0.00000 0.00000
|
||
|
38 4S 0.00141 0.00000 0.00000 0.00000 0.00000
|
||
|
39 5S -0.00305 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6PX 0.00000 0.68850 0.00000 0.00000 -0.68850
|
||
|
41 6PY 0.00000 0.00000 0.68850 -0.68850 0.00000
|
||
|
42 6PZ 0.68715 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PX 0.00000 -0.00335 0.00000 0.00000 0.00361
|
||
|
44 7PY 0.00000 0.00000 -0.00335 0.00361 0.00000
|
||
|
45 7PZ -0.00688 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8PX 0.00000 0.04007 0.00000 0.00000 -0.04016
|
||
|
47 8PY 0.00000 0.00000 0.04007 -0.04016 0.00000
|
||
|
48 8PZ 0.04381 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9PX 0.00000 0.00098 0.00000 0.00000 -0.00123
|
||
|
50 9PY 0.00000 0.00000 0.00098 -0.00123 0.00000
|
||
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D 0 0.00078 0.00000 0.00000 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00051 0.00000 0.00000 -0.00051
|
||
|
54 10D-1 0.00000 0.00000 0.00051 -0.00051 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 -0.00226 0.00000 0.00000 0.00000 0.00000
|
||
|
58 11D+1 0.00000 -0.00016 0.00000 0.00000 0.00036
|
||
|
59 11D-1 0.00000 0.00000 -0.00016 0.00036 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 -0.00043 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00019 0.00000 0.00000 -0.00002
|
||
|
64 12F-1 0.00000 0.00000 0.00019 -0.00002 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
(SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O
|
||
|
Eigenvalues -- -1.21047 -1.01745 -0.59142 -0.56553 -0.56553
|
||
|
1 1 Cl 1S 0.05670 0.06085 0.01539 0.00000 0.00000
|
||
|
2 2S -0.20401 -0.22616 -0.06772 0.00000 0.00000
|
||
|
3 3S 0.41505 0.44676 0.10623 0.00000 0.00000
|
||
|
4 4S 0.04101 0.05701 0.02888 0.00000 0.00000
|
||
|
5 5S 0.22686 0.30512 0.14706 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 -0.17808 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.17808
|
||
|
8 6PZ 0.03725 -0.03187 -0.17629 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.38554 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.38554
|
||
|
11 7PZ -0.07855 0.06103 0.38757 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.17473 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.17473
|
||
|
14 8PZ -0.02708 0.03015 0.16050 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.20377 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.20377
|
||
|
17 9PZ -0.00932 0.01325 0.15961 0.00000 0.00000
|
||
|
18 10D 0 0.01476 -0.00817 -0.03120 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 -0.01299 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.01299
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.01960 -0.01065 -0.04955 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 -0.02600 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.02600
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 -0.00910 0.00224 0.01380 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.01210 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.01210
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S 0.05670 -0.06085 0.01539 0.00000 0.00000
|
||
|
36 2S -0.20401 0.22616 -0.06772 0.00000 0.00000
|
||
|
37 3S 0.41505 -0.44676 0.10623 0.00000 0.00000
|
||
|
38 4S 0.04101 -0.05701 0.02888 0.00000 0.00000
|
||
|
39 5S 0.22686 -0.30512 0.14706 0.00000 0.00000
|
||
|
40 6PX 0.00000 0.00000 0.00000 -0.17808 0.00000
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00000 -0.17808
|
||
|
42 6PZ -0.03725 -0.03187 0.17629 0.00000 0.00000
|
||
|
43 7PX 0.00000 0.00000 0.00000 0.38554 0.00000
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.38554
|
||
|
45 7PZ 0.07855 0.06103 -0.38757 0.00000 0.00000
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.17473 0.00000
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.17473
|
||
|
48 8PZ 0.02708 0.03015 -0.16050 0.00000 0.00000
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.20377 0.00000
|
||
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.20377
|
||
|
51 9PZ 0.00932 0.01325 -0.15961 0.00000 0.00000
|
||
|
52 10D 0 0.01476 0.00817 -0.03120 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.01299 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.01299
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.01960 0.01065 -0.04955 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.02600 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.02600
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00910 0.00224 -0.01380 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.01210 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.01210
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
(PIG)--O (PIG)--O (SGU)--V (SGG)--V (SGU)--V
|
||
|
Eigenvalues -- -0.44599 -0.44599 0.03265 0.39717 0.42575
|
||
|
1 1 Cl 1S 0.00000 0.00000 -0.01896 0.00440 -0.00913
|
||
|
2 2S 0.00000 0.00000 0.09013 0.04401 0.05573
|
||
|
3 3S 0.00000 0.00000 -0.11677 0.13876 -0.03131
|
||
|
4 4S 0.00000 0.00000 -0.02270 -0.02132 0.01666
|
||
|
5 5S 0.00000 0.00000 -0.49170 0.02491 -0.93057
|
||
|
6 6PX 0.00000 -0.19238 0.00000 0.00000 0.00000
|
||
|
7 6PY -0.19238 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 -0.17294 0.03116 0.12251
|
||
|
9 7PX 0.00000 0.41479 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.41479 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.36293 -0.56093 -0.66576
|
||
|
12 8PX 0.00000 0.19577 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.19577 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.17492 0.02768 -0.09269
|
||
|
15 9PX 0.00000 0.28527 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.28527 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.70890 0.79697 1.62110
|
||
|
18 10D 0 0.00000 0.00000 0.04114 0.10353 0.02728
|
||
|
19 10D+1 0.00000 0.00894 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00894 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.02306 0.26565 -0.30092
|
||
|
24 11D+1 0.00000 0.01231 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.01231 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00371 -0.00673 0.02729
|
||
|
29 12F+1 0.00000 0.00075 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00075 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S 0.00000 0.00000 0.01896 0.00440 0.00913
|
||
|
36 2S 0.00000 0.00000 -0.09013 0.04401 -0.05573
|
||
|
37 3S 0.00000 0.00000 0.11677 0.13876 0.03131
|
||
|
38 4S 0.00000 0.00000 0.02270 -0.02132 -0.01666
|
||
|
39 5S 0.00000 0.00000 0.49170 0.02491 0.93057
|
||
|
40 6PX 0.00000 0.19238 0.00000 0.00000 0.00000
|
||
|
41 6PY 0.19238 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PZ 0.00000 0.00000 -0.17294 -0.03116 0.12251
|
||
|
43 7PX 0.00000 -0.41479 0.00000 0.00000 0.00000
|
||
|
44 7PY -0.41479 0.00000 0.00000 0.00000 0.00000
|
||
|
45 7PZ 0.00000 0.00000 0.36293 0.56093 -0.66576
|
||
|
46 8PX 0.00000 -0.19577 0.00000 0.00000 0.00000
|
||
|
47 8PY -0.19577 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8PZ 0.00000 0.00000 0.17492 -0.02768 -0.09269
|
||
|
49 9PX 0.00000 -0.28527 0.00000 0.00000 0.00000
|
||
|
50 9PY -0.28527 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9PZ 0.00000 0.00000 0.70890 -0.79697 1.62110
|
||
|
52 10D 0 0.00000 0.00000 -0.04114 0.10353 -0.02728
|
||
|
53 10D+1 0.00000 0.00894 0.00000 0.00000 0.00000
|
||
|
54 10D-1 0.00894 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 -0.02306 0.26565 0.30092
|
||
|
58 11D+1 0.00000 0.01231 0.00000 0.00000 0.00000
|
||
|
59 11D-1 0.01231 0.00000 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00371 0.00673 0.02729
|
||
|
63 12F+1 0.00000 -0.00075 0.00000 0.00000 0.00000
|
||
|
64 12F-1 -0.00075 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
(PIU)--V (PIU)--V (PIU)--V (PIU)--V (PIG)--V
|
||
|
Eigenvalues -- 0.46142 0.46142 0.50084 0.50084 0.51428
|
||
|
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.08302 0.00000 -0.06181 0.00000 0.09350
|
||
|
7 6PY 0.00000 0.08302 0.00000 -0.06181 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX -0.74160 0.00000 0.31606 0.00000 -0.80702
|
||
|
10 7PY 0.00000 -0.74160 0.00000 0.31606 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX -0.01591 0.00000 0.05054 0.00000 -0.02993
|
||
|
13 8PY 0.00000 -0.01591 0.00000 0.05054 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.82699 0.00000 -0.22528 0.00000 1.21418
|
||
|
16 9PY 0.00000 0.82699 0.00000 -0.22528 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.03525 0.00000 0.11709 0.00000 0.04040
|
||
|
20 10D-1 0.00000 0.03525 0.00000 0.11709 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.21280 0.00000 0.50548 0.00000 0.05911
|
||
|
25 11D-1 0.00000 0.21280 0.00000 0.50548 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 -0.02024 0.00000 -0.01206 0.00000 0.00945
|
||
|
30 12F-1 0.00000 -0.02024 0.00000 -0.01206 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6PX 0.08302 0.00000 -0.06181 0.00000 -0.09350
|
||
|
41 6PY 0.00000 0.08302 0.00000 -0.06181 0.00000
|
||
|
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PX -0.74160 0.00000 0.31606 0.00000 0.80702
|
||
|
44 7PY 0.00000 -0.74160 0.00000 0.31606 0.00000
|
||
|
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8PX -0.01591 0.00000 0.05054 0.00000 0.02993
|
||
|
47 8PY 0.00000 -0.01591 0.00000 0.05054 0.00000
|
||
|
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9PX 0.82699 0.00000 -0.22528 0.00000 -1.21418
|
||
|
50 9PY 0.00000 0.82699 0.00000 -0.22528 0.00000
|
||
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 10D+1 -0.03525 0.00000 -0.11709 0.00000 0.04040
|
||
|
54 10D-1 0.00000 -0.03525 0.00000 -0.11709 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 11D+1 -0.21280 0.00000 -0.50548 0.00000 0.05911
|
||
|
59 11D-1 0.00000 -0.21280 0.00000 -0.50548 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+1 -0.02024 0.00000 -0.01206 0.00000 -0.00945
|
||
|
64 12F-1 0.00000 -0.02024 0.00000 -0.01206 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
(PIG)--V (SGG)--V (DLTG)-- (DLTG)-- (DLTU)--
|
||
|
Eigenvalues -- 0.51428 0.54211 0.57833 0.57833 0.68931
|
||
|
1 1 Cl 1S 0.00000 -0.05966 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 -0.10689 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 -1.09013 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 -0.00464 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 1.20748 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.09350 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.03867 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY -0.80702 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 -0.34634 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY -0.02993 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 -0.00934 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 1.21418 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.43113 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 -0.03175 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.04040 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.10624 0.00000 0.13548
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.10624 0.00000
|
||
|
23 11D 0 0.00000 -0.19882 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.05911 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.61335 0.00000 0.64275
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.61335 0.00000
|
||
|
28 12F 0 0.00000 0.01628 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00945 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 -0.02005 0.00000 0.01049
|
||
|
32 12F-2 0.00000 0.00000 0.00000 -0.02005 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S 0.00000 -0.05966 0.00000 0.00000 0.00000
|
||
|
36 2S 0.00000 -0.10689 0.00000 0.00000 0.00000
|
||
|
37 3S 0.00000 -1.09013 0.00000 0.00000 0.00000
|
||
|
38 4S 0.00000 -0.00464 0.00000 0.00000 0.00000
|
||
|
39 5S 0.00000 1.20748 0.00000 0.00000 0.00000
|
||
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 6PY -0.09350 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PZ 0.00000 -0.03867 0.00000 0.00000 0.00000
|
||
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 7PY 0.80702 0.00000 0.00000 0.00000 0.00000
|
||
|
45 7PZ 0.00000 0.34634 0.00000 0.00000 0.00000
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8PY 0.02993 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8PZ 0.00000 0.00934 0.00000 0.00000 0.00000
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9PY -1.21418 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9PZ 0.00000 -0.43113 0.00000 0.00000 0.00000
|
||
|
52 10D 0 0.00000 -0.03175 0.00000 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10D-1 0.04040 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.10624 0.00000 -0.13548
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.10624 0.00000
|
||
|
57 11D 0 0.00000 -0.19882 0.00000 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 11D-1 0.05911 0.00000 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.61335 0.00000 -0.64275
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.61335 0.00000
|
||
|
62 12F 0 0.00000 -0.01628 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-1 -0.00945 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.02005 0.00000 0.01049
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.02005 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
(DLTU)-- (SGU)--V (SGG)--V (PIG)--V (PIG)--V
|
||
|
Eigenvalues -- 0.68931 0.78575 0.84492 0.90744 0.90744
|
||
|
1 1 Cl 1S 0.00000 -0.06063 0.03908 0.00000 0.00000
|
||
|
2 2S 0.00000 -0.12593 0.05684 0.00000 0.00000
|
||
|
3 3S 0.00000 -1.16852 0.70882 0.00000 0.00000
|
||
|
4 4S 0.00000 -0.06578 0.02509 0.00000 0.00000
|
||
|
5 5S 0.00000 1.85670 -0.44411 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00535 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00535
|
||
|
8 6PZ 0.00000 -0.06537 0.05430 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.17700 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.17700
|
||
|
11 7PZ 0.00000 0.24854 -0.68987 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 -0.03016 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 -0.03016
|
||
|
14 8PZ 0.00000 0.08396 0.00165 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 -0.51440 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.51440
|
||
|
17 9PZ 0.00000 -0.81095 0.64294 0.00000 0.00000
|
||
|
18 10D 0 0.00000 -0.10417 -0.15581 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.17090 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.17090
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.13548 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 -0.32076 -0.44984 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.75277 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.75277
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.64275 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 -0.03860 -0.03029 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.03394 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.03394
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.01049 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S 0.00000 0.06063 0.03908 0.00000 0.00000
|
||
|
36 2S 0.00000 0.12593 0.05684 0.00000 0.00000
|
||
|
37 3S 0.00000 1.16852 0.70882 0.00000 0.00000
|
||
|
38 4S 0.00000 0.06578 0.02509 0.00000 0.00000
|
||
|
39 5S 0.00000 -1.85670 -0.44411 0.00000 0.00000
|
||
|
40 6PX 0.00000 0.00000 0.00000 -0.00535 0.00000
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00000 -0.00535
|
||
|
42 6PZ 0.00000 -0.06537 -0.05430 0.00000 0.00000
|
||
|
43 7PX 0.00000 0.00000 0.00000 -0.17700 0.00000
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.00000 -0.17700
|
||
|
45 7PZ 0.00000 0.24854 0.68987 0.00000 0.00000
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.03016 0.00000
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.03016
|
||
|
48 8PZ 0.00000 0.08396 -0.00165 0.00000 0.00000
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.51440 0.00000
|
||
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.51440
|
||
|
51 9PZ 0.00000 -0.81095 -0.64294 0.00000 0.00000
|
||
|
52 10D 0 0.00000 0.10417 -0.15581 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.17090 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.17090
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 -0.13548 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.32076 -0.44984 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.75277 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.75277
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 -0.64275 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 -0.03860 0.03029 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 -0.03394 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 -0.03394
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.01049 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
(SGU)--V (SGG)--V (PIU)--V (PIU)--V (DLTG)--
|
||
|
Eigenvalues -- 1.29851 2.08103 2.11384 2.11384 2.13856
|
||
|
1 1 Cl 1S -0.05368 0.00158 0.00000 0.00000 0.00000
|
||
|
2 2S -0.24441 -0.05266 0.00000 0.00000 0.00000
|
||
|
3 3S -1.32133 -0.05080 0.00000 0.00000 0.00000
|
||
|
4 4S -0.16549 0.06189 0.00000 0.00000 0.00000
|
||
|
5 5S 3.39234 -0.01842 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.12075 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.12075 0.00000
|
||
|
8 6PZ 0.09891 0.04409 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.27001 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.27001 0.00000
|
||
|
11 7PZ -0.25106 0.07795 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 -0.33372 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 -0.33372 0.00000
|
||
|
14 8PZ -0.14014 -0.09402 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 -0.07334 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 -0.07334 0.00000
|
||
|
17 9PZ -1.72787 -0.02789 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.14675 -0.51857 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 -0.08202 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 -0.08202 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.73915
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 1.01834 0.44902 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.15665 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.15665 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.46010
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00937 0.52444 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.63451 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.63451 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.34486
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S 0.05368 0.00158 0.00000 0.00000 0.00000
|
||
|
36 2S 0.24441 -0.05266 0.00000 0.00000 0.00000
|
||
|
37 3S 1.32133 -0.05080 0.00000 0.00000 0.00000
|
||
|
38 4S 0.16549 0.06189 0.00000 0.00000 0.00000
|
||
|
39 5S -3.39234 -0.01842 0.00000 0.00000 0.00000
|
||
|
40 6PX 0.00000 0.00000 0.12075 0.00000 0.00000
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.12075 0.00000
|
||
|
42 6PZ 0.09891 -0.04409 0.00000 0.00000 0.00000
|
||
|
43 7PX 0.00000 0.00000 0.27001 0.00000 0.00000
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.27001 0.00000
|
||
|
45 7PZ -0.25106 -0.07795 0.00000 0.00000 0.00000
|
||
|
46 8PX 0.00000 0.00000 -0.33372 0.00000 0.00000
|
||
|
47 8PY 0.00000 0.00000 0.00000 -0.33372 0.00000
|
||
|
48 8PZ -0.14014 0.09402 0.00000 0.00000 0.00000
|
||
|
49 9PX 0.00000 0.00000 -0.07334 0.00000 0.00000
|
||
|
50 9PY 0.00000 0.00000 0.00000 -0.07334 0.00000
|
||
|
51 9PZ -1.72787 0.02789 0.00000 0.00000 0.00000
|
||
|
52 10D 0 -0.14675 -0.51857 0.00000 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.08202 0.00000 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.08202 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.73915
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 -1.01834 0.44902 0.00000 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 -0.15665 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 -0.15665 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 -0.46010
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00937 -0.52444 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.63451 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.63451 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 -0.34486
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
(DLTG)-- (PIU)--V (PIU)--V (DLTU)-- (DLTU)--
|
||
|
Eigenvalues -- 2.13856 2.22158 2.22158 2.23301 2.23301
|
||
|
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.06213 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.06213 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.13443 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.13443 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 -0.17163 0.00000 0.00000
|
||
|
13 8PY 0.00000 -0.17163 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 -0.08409 0.00000 0.00000
|
||
|
16 9PY 0.00000 -0.08409 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.86135 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.86135 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.83839 0.00000
|
||
|
22 10D-2 0.73915 0.00000 0.00000 0.00000 0.83839
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 -0.53243 0.00000 0.00000
|
||
|
25 11D-1 0.00000 -0.53243 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 -0.62463 0.00000
|
||
|
27 11D-2 -0.46010 0.00000 0.00000 0.00000 -0.62463
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00967 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00967 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 -0.20148 0.00000
|
||
|
32 12F-2 0.34486 0.00000 0.00000 0.00000 -0.20148
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6PX 0.00000 0.00000 0.06213 0.00000 0.00000
|
||
|
41 6PY 0.00000 0.06213 0.00000 0.00000 0.00000
|
||
|
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PX 0.00000 0.00000 0.13443 0.00000 0.00000
|
||
|
44 7PY 0.00000 0.13443 0.00000 0.00000 0.00000
|
||
|
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8PX 0.00000 0.00000 -0.17163 0.00000 0.00000
|
||
|
47 8PY 0.00000 -0.17163 0.00000 0.00000 0.00000
|
||
|
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9PX 0.00000 0.00000 -0.08409 0.00000 0.00000
|
||
|
50 9PY 0.00000 -0.08409 0.00000 0.00000 0.00000
|
||
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 -0.86135 0.00000 0.00000
|
||
|
54 10D-1 0.00000 -0.86135 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 -0.83839 0.00000
|
||
|
56 10D-2 0.73915 0.00000 0.00000 0.00000 -0.83839
|
||
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.53243 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.53243 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.62463 0.00000
|
||
|
61 11D-2 -0.46010 0.00000 0.00000 0.00000 0.62463
|
||
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00967 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00967 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 -0.20148 0.00000
|
||
|
66 12F-2 -0.34486 0.00000 0.00000 0.00000 -0.20148
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
(DLTG)-- (DLTG)-- (PIG)--V (PIG)--V (SGU)--V
|
||
|
Eigenvalues -- 2.26078 2.26078 2.26417 2.26417 2.29163
|
||
|
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.01559
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.01702
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.30567
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.26581
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 1.61062
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.06122 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.06122 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.07491
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.17042 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.17042 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.13860
|
||
|
12 8PX 0.00000 0.00000 0.00000 -0.18705 0.00000
|
||
|
13 8PY 0.00000 0.00000 -0.18705 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.15343
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.11216 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.11216 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.97989
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.89217
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.79725 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.79725 0.00000 0.00000
|
||
|
21 10D+2 -0.45398 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 -0.45398 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 1.15640
|
||
|
24 11D+1 0.00000 0.00000 0.00000 -0.72310 0.00000
|
||
|
25 11D-1 0.00000 0.00000 -0.72310 0.00000 0.00000
|
||
|
26 11D+2 0.34670 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.34670 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.04201
|
||
|
29 12F+1 0.00000 0.00000 0.00000 -0.27789 0.00000
|
||
|
30 12F-1 0.00000 0.00000 -0.27789 0.00000 0.00000
|
||
|
31 12F+2 0.59706 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.59706 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.01559
|
||
|
36 2S 0.00000 0.00000 0.00000 0.00000 -0.01702
|
||
|
37 3S 0.00000 0.00000 0.00000 0.00000 0.30567
|
||
|
38 4S 0.00000 0.00000 0.00000 0.00000 0.26581
|
||
|
39 5S 0.00000 0.00000 0.00000 0.00000 -1.61062
|
||
|
40 6PX 0.00000 0.00000 0.00000 -0.06122 0.00000
|
||
|
41 6PY 0.00000 0.00000 -0.06122 0.00000 0.00000
|
||
|
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.07491
|
||
|
43 7PX 0.00000 0.00000 0.00000 -0.17042 0.00000
|
||
|
44 7PY 0.00000 0.00000 -0.17042 0.00000 0.00000
|
||
|
45 7PZ 0.00000 0.00000 0.00000 0.00000 -0.13860
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.18705 0.00000
|
||
|
47 8PY 0.00000 0.00000 0.18705 0.00000 0.00000
|
||
|
48 8PZ 0.00000 0.00000 0.00000 0.00000 -0.15343
|
||
|
49 9PX 0.00000 0.00000 0.00000 -0.11216 0.00000
|
||
|
50 9PY 0.00000 0.00000 -0.11216 0.00000 0.00000
|
||
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 -0.97989
|
||
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.89217
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.79725 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.79725 0.00000 0.00000
|
||
|
55 10D+2 -0.45398 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 -0.45398 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 -1.15640
|
||
|
58 11D+1 0.00000 0.00000 0.00000 -0.72310 0.00000
|
||
|
59 11D-1 0.00000 0.00000 -0.72310 0.00000 0.00000
|
||
|
60 11D+2 0.34670 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.34670 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.04201
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.27789 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.27789 0.00000 0.00000
|
||
|
65 12F+2 -0.59706 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 -0.59706 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
(PHIU)-- (PHIU)-- (PHIG)-- (PHIG)-- (PIU)--V
|
||
|
Eigenvalues -- 2.36099 2.36099 2.40022 2.40022 2.51931
|
||
|
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.42889
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 1.34433
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -1.29979
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.44902
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.10604
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.07632
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 -0.20152
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.70502 0.00000 0.70922 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.70502 0.00000 0.70922 0.00000
|
||
|
35 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.42889
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PX 0.00000 0.00000 0.00000 0.00000 1.34433
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.00000 -1.29979
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.00000 -0.44902
|
||
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.10604
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 -0.07632
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 -0.20152
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.70502 0.00000 -0.70922 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.70502 0.00000 -0.70922 0.00000
|
||
|
56 57 58 59 60
|
||
|
(PIU)--V (SGU)--V (SGG)--V (DLTU)-- (DLTU)--
|
||
|
Eigenvalues -- 2.51931 2.52458 2.52940 2.54226 2.54226
|
||
|
1 1 Cl 1S 0.00000 -0.00070 -0.00269 0.00000 0.00000
|
||
|
2 2S 0.00000 0.02448 -0.02107 0.00000 0.00000
|
||
|
3 3S 0.00000 0.02468 -0.08581 0.00000 0.00000
|
||
|
4 4S 0.00000 -0.02376 -0.00906 0.00000 0.00000
|
||
|
5 5S 0.00000 -0.17279 -0.03757 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.42889 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 -0.30081 0.44764 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 1.34433 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 -0.87758 1.42422 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY -1.29979 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.89592 -1.33435 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY -0.44902 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.39428 -0.62451 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00298 -0.13250 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 -0.10604 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.27439 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.27439
|
||
|
23 11D 0 0.00000 -0.03536 0.22607 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.07632 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 -0.26005 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.26005
|
||
|
28 12F 0 0.00000 0.55188 -0.16747 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 -0.20152 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.70089 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.70089
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S 0.00000 0.00070 -0.00269 0.00000 0.00000
|
||
|
36 2S 0.00000 -0.02448 -0.02107 0.00000 0.00000
|
||
|
37 3S 0.00000 -0.02468 -0.08581 0.00000 0.00000
|
||
|
38 4S 0.00000 0.02376 -0.00906 0.00000 0.00000
|
||
|
39 5S 0.00000 0.17279 -0.03757 0.00000 0.00000
|
||
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 6PY 0.42889 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PZ 0.00000 -0.30081 -0.44764 0.00000 0.00000
|
||
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 7PY 1.34433 0.00000 0.00000 0.00000 0.00000
|
||
|
45 7PZ 0.00000 -0.87758 -1.42422 0.00000 0.00000
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8PY -1.29979 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8PZ 0.00000 0.89592 1.33435 0.00000 0.00000
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9PY -0.44902 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9PZ 0.00000 0.39428 0.62451 0.00000 0.00000
|
||
|
52 10D 0 0.00000 -0.00298 -0.13250 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10D-1 0.10604 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 -0.27439 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 -0.27439
|
||
|
57 11D 0 0.00000 0.03536 0.22607 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 11D-1 -0.07632 0.00000 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.26005 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.26005
|
||
|
62 12F 0 0.00000 0.55188 0.16747 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-1 -0.20152 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.70089 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.70089
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
(PIG)--V (PIG)--V (SGG)--V (PIG)--V (PIG)--V
|
||
|
Eigenvalues -- 2.56003 2.56003 2.76634 3.07595 3.07595
|
||
|
1 1 Cl 1S 0.00000 0.00000 0.01620 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.18128 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.05287 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.29601 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 -0.03186 0.00000 0.00000
|
||
|
6 6PX 0.42194 0.00000 0.00000 0.00000 0.15382
|
||
|
7 6PY 0.00000 0.42194 0.00000 0.15382 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.10000 0.00000 0.00000
|
||
|
9 7PX 1.36051 0.00000 0.00000 0.00000 0.54757
|
||
|
10 7PY 0.00000 1.36051 0.00000 0.54757 0.00000
|
||
|
11 7PZ 0.00000 0.00000 -0.11903 0.00000 0.00000
|
||
|
12 8PX -1.28274 0.00000 0.00000 0.00000 -0.50345
|
||
|
13 8PY 0.00000 -1.28274 0.00000 -0.50345 0.00000
|
||
|
14 8PZ 0.00000 0.00000 -0.24291 0.00000 0.00000
|
||
|
15 9PX -0.69857 0.00000 0.00000 0.00000 0.03707
|
||
|
16 9PY 0.00000 -0.69857 0.00000 0.03707 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.20341 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.76065 0.00000 0.00000
|
||
|
19 10D+1 -0.25353 0.00000 0.00000 0.00000 0.39403
|
||
|
20 10D-1 0.00000 -0.25353 0.00000 0.39403 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.59400 0.00000 0.00000
|
||
|
24 11D+1 0.30005 0.00000 0.00000 0.00000 -0.67353
|
||
|
25 11D-1 0.00000 0.30005 0.00000 -0.67353 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.38018 0.00000 0.00000
|
||
|
29 12F+1 -0.18617 0.00000 0.00000 0.00000 0.74708
|
||
|
30 12F-1 0.00000 -0.18617 0.00000 0.74708 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S 0.00000 0.00000 0.01620 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 -0.18128 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 0.05287 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 0.29601 0.00000 0.00000
|
||
|
39 5S 0.00000 0.00000 -0.03186 0.00000 0.00000
|
||
|
40 6PX -0.42194 0.00000 0.00000 0.00000 -0.15382
|
||
|
41 6PY 0.00000 -0.42194 0.00000 -0.15382 0.00000
|
||
|
42 6PZ 0.00000 0.00000 -0.10000 0.00000 0.00000
|
||
|
43 7PX -1.36051 0.00000 0.00000 0.00000 -0.54757
|
||
|
44 7PY 0.00000 -1.36051 0.00000 -0.54757 0.00000
|
||
|
45 7PZ 0.00000 0.00000 0.11903 0.00000 0.00000
|
||
|
46 8PX 1.28274 0.00000 0.00000 0.00000 0.50345
|
||
|
47 8PY 0.00000 1.28274 0.00000 0.50345 0.00000
|
||
|
48 8PZ 0.00000 0.00000 0.24291 0.00000 0.00000
|
||
|
49 9PX 0.69857 0.00000 0.00000 0.00000 -0.03707
|
||
|
50 9PY 0.00000 0.69857 0.00000 -0.03707 0.00000
|
||
|
51 9PZ 0.00000 0.00000 -0.20341 0.00000 0.00000
|
||
|
52 10D 0 0.00000 0.00000 0.76065 0.00000 0.00000
|
||
|
53 10D+1 -0.25353 0.00000 0.00000 0.00000 0.39403
|
||
|
54 10D-1 0.00000 -0.25353 0.00000 0.39403 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 -0.59400 0.00000 0.00000
|
||
|
58 11D+1 0.30005 0.00000 0.00000 0.00000 -0.67353
|
||
|
59 11D-1 0.00000 0.30005 0.00000 -0.67353 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 -0.38018 0.00000 0.00000
|
||
|
63 12F+1 0.18617 0.00000 0.00000 0.00000 -0.74708
|
||
|
64 12F-1 0.00000 0.18617 0.00000 -0.74708 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68
|
||
|
(SGU)--V (SGG)--V (SGU)--V
|
||
|
Eigenvalues -- 4.03420 4.55413 5.20007
|
||
|
1 1 Cl 1S -0.02521 -0.01450 0.02606
|
||
|
2 2S -0.64915 -1.89765 2.02194
|
||
|
3 3S -1.39386 -2.54350 2.87578
|
||
|
4 4S 0.34855 2.65447 -2.79908
|
||
|
5 5S 3.55335 0.99042 -1.75811
|
||
|
6 6PX 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000
|
||
|
8 6PZ -0.37858 -0.01273 -0.10375
|
||
|
9 7PX 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000
|
||
|
11 7PZ -2.41236 0.09749 -0.66206
|
||
|
12 8PX 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000
|
||
|
14 8PZ 1.45590 0.04031 0.40637
|
||
|
15 9PX 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000
|
||
|
17 9PZ -1.24783 -0.11123 0.64510
|
||
|
18 10D 0 -0.40417 -0.15451 0.02174
|
||
|
19 10D+1 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000
|
||
|
23 11D 0 1.79896 0.21834 0.13298
|
||
|
24 11D+1 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000
|
||
|
28 12F 0 -0.81448 -0.12619 -0.24084
|
||
|
29 12F+1 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S 0.02521 -0.01450 -0.02606
|
||
|
36 2S 0.64915 -1.89765 -2.02194
|
||
|
37 3S 1.39386 -2.54350 -2.87578
|
||
|
38 4S -0.34855 2.65447 2.79908
|
||
|
39 5S -3.55335 0.99042 1.75811
|
||
|
40 6PX 0.00000 0.00000 0.00000
|
||
|
41 6PY 0.00000 0.00000 0.00000
|
||
|
42 6PZ -0.37858 0.01273 -0.10375
|
||
|
43 7PX 0.00000 0.00000 0.00000
|
||
|
44 7PY 0.00000 0.00000 0.00000
|
||
|
45 7PZ -2.41236 -0.09749 -0.66206
|
||
|
46 8PX 0.00000 0.00000 0.00000
|
||
|
47 8PY 0.00000 0.00000 0.00000
|
||
|
48 8PZ 1.45590 -0.04031 0.40637
|
||
|
49 9PX 0.00000 0.00000 0.00000
|
||
|
50 9PY 0.00000 0.00000 0.00000
|
||
|
51 9PZ -1.24783 0.11123 0.64510
|
||
|
52 10D 0 0.40417 -0.15451 -0.02174
|
||
|
53 10D+1 0.00000 0.00000 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000
|
||
|
57 11D 0 -1.79896 0.21834 -0.13298
|
||
|
58 11D+1 0.00000 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000
|
||
|
62 12F 0 -0.81448 0.12619 -0.24084
|
||
|
63 12F+1 0.00000 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Cl 1S 1.08530
|
||
|
2 2S -0.29976 1.05597
|
||
|
3 3S 0.05446 -0.19976 0.38320
|
||
|
4 4S -0.01639 0.05422 0.04500 0.01202
|
||
|
5 5S 0.03317 -0.12360 0.24608 0.03107 0.16620
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ -0.00279 0.01311 -0.01761 -0.00718 -0.02499
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00489 -0.02304 0.03583 0.01155 0.05777
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00316 -0.01329 0.01928 0.00503 0.02680
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00273 -0.01185 0.01901 0.00499 0.02540
|
||
|
18 10D 0 -0.00038 0.00181 -0.00084 -0.00069 -0.00373
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00002 0.00083 -0.00188 -0.00131 -0.00608
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 -0.00020 0.00052 -0.00131 0.00016 0.00065
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S -0.00026 0.00113 -0.00211 -0.00059 -0.00356
|
||
|
36 2S 0.00113 -0.00470 0.00946 0.00224 0.01317
|
||
|
37 3S -0.00211 0.00946 -0.01605 -0.00536 -0.02653
|
||
|
38 4S -0.00059 0.00224 -0.00536 -0.00079 -0.00381
|
||
|
39 5S -0.00356 0.01317 -0.02653 -0.00381 -0.02001
|
||
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PZ -0.00133 0.00285 -0.01105 0.00122 0.00973
|
||
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 7PZ 0.00193 -0.00271 0.01869 -0.00442 -0.02057
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8PZ 0.00098 -0.00171 0.00766 -0.00186 -0.00813
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9PZ -0.00116 0.00603 -0.00717 -0.00346 -0.01732
|
||
|
52 10D 0 0.00085 -0.00272 0.00646 0.00017 0.00126
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00082 -0.00249 0.00762 0.00003 0.00040
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00037 -0.00121 0.00331 0.00012 0.00072
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 1.01678
|
||
|
7 6PY 0.00000 1.01678
|
||
|
8 6PZ 0.00000 0.00000 0.97792
|
||
|
9 7PX -0.15325 0.00000 0.00000 0.32072
|
||
|
10 7PY 0.00000 -0.15325 0.00000 0.00000 0.32072
|
||
|
11 7PZ 0.00000 0.00000 -0.08092 0.00000 0.00000
|
||
|
12 8PX -0.01354 0.00000 0.00000 0.14829 0.00000
|
||
|
13 8PY 0.00000 -0.01354 0.00000 0.00000 0.14829
|
||
|
14 8PZ 0.00000 0.00000 0.02938 0.00000 0.00000
|
||
|
15 9PX -0.08964 0.00000 0.00000 0.19688 0.00000
|
||
|
16 9PY 0.00000 -0.08964 0.00000 0.00000 0.19688
|
||
|
17 9PZ 0.00000 0.00000 -0.02786 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00529 0.00000 0.00000
|
||
|
19 10D+1 -0.00011 0.00000 0.00000 -0.00130 0.00000
|
||
|
20 10D-1 0.00000 -0.00011 0.00000 0.00000 -0.00130
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.01136 0.00000 0.00000
|
||
|
24 11D+1 0.00262 0.00000 0.00000 -0.00492 0.00000
|
||
|
25 11D-1 0.00000 0.00262 0.00000 0.00000 -0.00492
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 -0.00299 0.00000 0.00000
|
||
|
29 12F+1 -0.00215 0.00000 0.00000 0.00498 0.00000
|
||
|
30 12F-1 0.00000 -0.00215 0.00000 0.00000 0.00498
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S 0.00000 0.00000 0.00133 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 -0.00285 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 0.01105 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 -0.00122 0.00000 0.00000
|
||
|
39 5S 0.00000 0.00000 -0.00973 0.00000 0.00000
|
||
|
40 6PX -0.00529 0.00000 0.00000 0.01131 0.00000
|
||
|
41 6PY 0.00000 -0.00529 0.00000 0.00000 0.01131
|
||
|
42 6PZ 0.00000 0.00000 -0.03152 0.00000 0.00000
|
||
|
43 7PX 0.01131 0.00000 0.00000 -0.02341 0.00000
|
||
|
44 7PY 0.00000 0.01131 0.00000 0.00000 -0.02341
|
||
|
45 7PZ 0.00000 0.00000 0.06756 0.00000 0.00000
|
||
|
46 8PX 0.00648 0.00000 0.00000 -0.01383 0.00000
|
||
|
47 8PY 0.00000 0.00648 0.00000 0.00000 -0.01383
|
||
|
48 8PZ 0.00000 0.00000 0.02891 0.00000 0.00000
|
||
|
49 9PX 0.01842 0.00000 0.00000 -0.03976 0.00000
|
||
|
50 9PY 0.00000 0.01842 0.00000 0.00000 -0.03976
|
||
|
51 9PZ 0.00000 0.00000 0.02701 0.00000 0.00000
|
||
|
52 10D 0 0.00000 0.00000 0.00585 0.00000 0.00000
|
||
|
53 10D+1 -0.00404 0.00000 0.00000 0.00872 0.00000
|
||
|
54 10D-1 0.00000 -0.00404 0.00000 0.00000 0.00872
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.00757 0.00000 0.00000
|
||
|
58 11D+1 -0.00686 0.00000 0.00000 0.01513 0.00000
|
||
|
59 11D-1 0.00000 -0.00686 0.00000 0.00000 0.01513
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00226 0.00000 0.00000
|
||
|
63 12F+1 -0.00189 0.00000 0.00000 0.00435 0.00000
|
||
|
64 12F-1 0.00000 -0.00189 0.00000 0.00000 0.00435
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.16017
|
||
|
12 8PX 0.00000 0.07208
|
||
|
13 8PY 0.00000 0.00000 0.07208
|
||
|
14 8PZ 0.06568 0.00000 0.00000 0.03117
|
||
|
15 9PX 0.00000 0.09154 0.00000 0.00000 0.12290
|
||
|
16 9PY 0.00000 0.00000 0.09154 0.00000 0.00000
|
||
|
17 9PZ 0.06340 0.00000 0.00000 0.02634 0.00000
|
||
|
18 10D 0 -0.01374 0.00000 0.00000 -0.00572 0.00000
|
||
|
19 10D+1 0.00000 -0.00056 0.00000 0.00000 -0.00010
|
||
|
20 10D-1 0.00000 0.00000 -0.00056 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.02141 0.00000 0.00000 -0.00870 0.00000
|
||
|
24 11D+1 0.00000 -0.00211 0.00000 0.00000 -0.00179
|
||
|
25 11D-1 0.00000 0.00000 -0.00211 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00620 0.00000 0.00000 0.00252 0.00000
|
||
|
29 12F+1 0.00000 0.00227 0.00000 0.00000 0.00268
|
||
|
30 12F-1 0.00000 0.00000 0.00227 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S -0.00193 0.00000 0.00000 -0.00098 0.00000
|
||
|
36 2S 0.00271 0.00000 0.00000 0.00171 0.00000
|
||
|
37 3S -0.01869 0.00000 0.00000 -0.00766 0.00000
|
||
|
38 4S 0.00442 0.00000 0.00000 0.00186 0.00000
|
||
|
39 5S 0.02057 0.00000 0.00000 0.00813 0.00000
|
||
|
40 6PX 0.00000 0.00648 0.00000 0.00000 0.01842
|
||
|
41 6PY 0.00000 0.00000 0.00648 0.00000 0.00000
|
||
|
42 6PZ 0.06756 0.00000 0.00000 0.02891 0.00000
|
||
|
43 7PX 0.00000 -0.01383 0.00000 0.00000 -0.03976
|
||
|
44 7PY 0.00000 0.00000 -0.01383 0.00000 0.00000
|
||
|
45 7PZ -0.15263 0.00000 0.00000 -0.06261 0.00000
|
||
|
46 8PX 0.00000 -0.00780 0.00000 0.00000 -0.02025
|
||
|
47 8PY 0.00000 0.00000 -0.00780 0.00000 0.00000
|
||
|
48 8PZ -0.06261 0.00000 0.00000 -0.02551 0.00000
|
||
|
49 9PX 0.00000 -0.02025 0.00000 0.00000 -0.03986
|
||
|
50 9PY 0.00000 0.00000 -0.02025 0.00000 0.00000
|
||
|
51 9PZ -0.06178 0.00000 0.00000 -0.02554 0.00000
|
||
|
52 10D 0 -0.01276 0.00000 0.00000 -0.00516 0.00000
|
||
|
53 10D+1 0.00000 0.00402 0.00000 0.00000 0.00520
|
||
|
54 10D-1 0.00000 0.00000 0.00402 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 -0.02007 0.00000 0.00000 -0.00826 0.00000
|
||
|
58 11D+1 0.00000 0.00696 0.00000 0.00000 0.00881
|
||
|
59 11D-1 0.00000 0.00000 0.00696 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 -0.00592 0.00000 0.00000 -0.00242 0.00000
|
||
|
63 12F+1 0.00000 0.00197 0.00000 0.00000 0.00225
|
||
|
64 12F-1 0.00000 0.00000 0.00197 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.12290
|
||
|
17 9PZ 0.00000 0.02574
|
||
|
18 10D 0 0.00000 -0.00523 0.00126
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00025
|
||
|
20 10D-1 -0.00010 0.00000 0.00000 0.00000 0.00025
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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52 10D 0 0.00523 0.00126
|
||
|
53 10D+1 0.00000 0.00000 0.00025
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00025
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00823 0.00192 0.00000 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00045 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00045 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00232 0.00058 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00015 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00015 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 10D-2 0.00000
|
||
|
57 11D 0 0.00000 0.00296
|
||
|
58 11D+1 0.00000 0.00000 0.00083
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00083
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00089 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00031 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00031 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 11D-2 0.00000
|
||
|
62 12F 0 0.00000 0.00028
|
||
|
63 12F+1 0.00000 0.00000 0.00015
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00015
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68
|
||
|
66 12F-2 0.00000
|
||
|
67 12F+3 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Cl 1S 1.08530
|
||
|
2 2S -0.29976 1.05597
|
||
|
3 3S 0.05446 -0.19976 0.38320
|
||
|
4 4S -0.01639 0.05422 0.04500 0.01202
|
||
|
5 5S 0.03317 -0.12360 0.24608 0.03107 0.16620
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ -0.00279 0.01311 -0.01761 -0.00718 -0.02499
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00489 -0.02304 0.03583 0.01155 0.05777
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00316 -0.01329 0.01928 0.00503 0.02680
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00273 -0.01185 0.01901 0.00499 0.02540
|
||
|
18 10D 0 -0.00038 0.00181 -0.00084 -0.00069 -0.00373
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00002 0.00083 -0.00188 -0.00131 -0.00608
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 -0.00020 0.00052 -0.00131 0.00016 0.00065
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S -0.00026 0.00113 -0.00211 -0.00059 -0.00356
|
||
|
36 2S 0.00113 -0.00470 0.00946 0.00224 0.01317
|
||
|
37 3S -0.00211 0.00946 -0.01605 -0.00536 -0.02653
|
||
|
38 4S -0.00059 0.00224 -0.00536 -0.00079 -0.00381
|
||
|
39 5S -0.00356 0.01317 -0.02653 -0.00381 -0.02001
|
||
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PZ -0.00133 0.00285 -0.01105 0.00122 0.00973
|
||
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 7PZ 0.00193 -0.00271 0.01869 -0.00442 -0.02057
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8PZ 0.00098 -0.00171 0.00766 -0.00186 -0.00813
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9PZ -0.00116 0.00603 -0.00717 -0.00346 -0.01732
|
||
|
52 10D 0 0.00085 -0.00272 0.00646 0.00017 0.00126
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00082 -0.00249 0.00762 0.00003 0.00040
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00037 -0.00121 0.00331 0.00012 0.00072
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 1.01678
|
||
|
7 6PY 0.00000 1.01678
|
||
|
8 6PZ 0.00000 0.00000 0.97792
|
||
|
9 7PX -0.15325 0.00000 0.00000 0.32072
|
||
|
10 7PY 0.00000 -0.15325 0.00000 0.00000 0.32072
|
||
|
11 7PZ 0.00000 0.00000 -0.08092 0.00000 0.00000
|
||
|
12 8PX -0.01354 0.00000 0.00000 0.14829 0.00000
|
||
|
13 8PY 0.00000 -0.01354 0.00000 0.00000 0.14829
|
||
|
14 8PZ 0.00000 0.00000 0.02938 0.00000 0.00000
|
||
|
15 9PX -0.08964 0.00000 0.00000 0.19688 0.00000
|
||
|
16 9PY 0.00000 -0.08964 0.00000 0.00000 0.19688
|
||
|
17 9PZ 0.00000 0.00000 -0.02786 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00529 0.00000 0.00000
|
||
|
19 10D+1 -0.00011 0.00000 0.00000 -0.00130 0.00000
|
||
|
20 10D-1 0.00000 -0.00011 0.00000 0.00000 -0.00130
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.01136 0.00000 0.00000
|
||
|
24 11D+1 0.00262 0.00000 0.00000 -0.00492 0.00000
|
||
|
25 11D-1 0.00000 0.00262 0.00000 0.00000 -0.00492
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 -0.00299 0.00000 0.00000
|
||
|
29 12F+1 -0.00215 0.00000 0.00000 0.00498 0.00000
|
||
|
30 12F-1 0.00000 -0.00215 0.00000 0.00000 0.00498
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S 0.00000 0.00000 0.00133 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 -0.00285 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 0.01105 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 -0.00122 0.00000 0.00000
|
||
|
39 5S 0.00000 0.00000 -0.00973 0.00000 0.00000
|
||
|
40 6PX -0.00529 0.00000 0.00000 0.01131 0.00000
|
||
|
41 6PY 0.00000 -0.00529 0.00000 0.00000 0.01131
|
||
|
42 6PZ 0.00000 0.00000 -0.03152 0.00000 0.00000
|
||
|
43 7PX 0.01131 0.00000 0.00000 -0.02341 0.00000
|
||
|
44 7PY 0.00000 0.01131 0.00000 0.00000 -0.02341
|
||
|
45 7PZ 0.00000 0.00000 0.06756 0.00000 0.00000
|
||
|
46 8PX 0.00648 0.00000 0.00000 -0.01383 0.00000
|
||
|
47 8PY 0.00000 0.00648 0.00000 0.00000 -0.01383
|
||
|
48 8PZ 0.00000 0.00000 0.02891 0.00000 0.00000
|
||
|
49 9PX 0.01842 0.00000 0.00000 -0.03976 0.00000
|
||
|
50 9PY 0.00000 0.01842 0.00000 0.00000 -0.03976
|
||
|
51 9PZ 0.00000 0.00000 0.02701 0.00000 0.00000
|
||
|
52 10D 0 0.00000 0.00000 0.00585 0.00000 0.00000
|
||
|
53 10D+1 -0.00404 0.00000 0.00000 0.00872 0.00000
|
||
|
54 10D-1 0.00000 -0.00404 0.00000 0.00000 0.00872
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.00757 0.00000 0.00000
|
||
|
58 11D+1 -0.00686 0.00000 0.00000 0.01513 0.00000
|
||
|
59 11D-1 0.00000 -0.00686 0.00000 0.00000 0.01513
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00226 0.00000 0.00000
|
||
|
63 12F+1 -0.00189 0.00000 0.00000 0.00435 0.00000
|
||
|
64 12F-1 0.00000 -0.00189 0.00000 0.00000 0.00435
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.16017
|
||
|
12 8PX 0.00000 0.07208
|
||
|
13 8PY 0.00000 0.00000 0.07208
|
||
|
14 8PZ 0.06568 0.00000 0.00000 0.03117
|
||
|
15 9PX 0.00000 0.09154 0.00000 0.00000 0.12290
|
||
|
16 9PY 0.00000 0.00000 0.09154 0.00000 0.00000
|
||
|
17 9PZ 0.06340 0.00000 0.00000 0.02634 0.00000
|
||
|
18 10D 0 -0.01374 0.00000 0.00000 -0.00572 0.00000
|
||
|
19 10D+1 0.00000 -0.00056 0.00000 0.00000 -0.00010
|
||
|
20 10D-1 0.00000 0.00000 -0.00056 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.02141 0.00000 0.00000 -0.00870 0.00000
|
||
|
24 11D+1 0.00000 -0.00211 0.00000 0.00000 -0.00179
|
||
|
25 11D-1 0.00000 0.00000 -0.00211 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00620 0.00000 0.00000 0.00252 0.00000
|
||
|
29 12F+1 0.00000 0.00227 0.00000 0.00000 0.00268
|
||
|
30 12F-1 0.00000 0.00000 0.00227 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S -0.00193 0.00000 0.00000 -0.00098 0.00000
|
||
|
36 2S 0.00271 0.00000 0.00000 0.00171 0.00000
|
||
|
37 3S -0.01869 0.00000 0.00000 -0.00766 0.00000
|
||
|
38 4S 0.00442 0.00000 0.00000 0.00186 0.00000
|
||
|
39 5S 0.02057 0.00000 0.00000 0.00813 0.00000
|
||
|
40 6PX 0.00000 0.00648 0.00000 0.00000 0.01842
|
||
|
41 6PY 0.00000 0.00000 0.00648 0.00000 0.00000
|
||
|
42 6PZ 0.06756 0.00000 0.00000 0.02891 0.00000
|
||
|
43 7PX 0.00000 -0.01383 0.00000 0.00000 -0.03976
|
||
|
44 7PY 0.00000 0.00000 -0.01383 0.00000 0.00000
|
||
|
45 7PZ -0.15263 0.00000 0.00000 -0.06261 0.00000
|
||
|
46 8PX 0.00000 -0.00780 0.00000 0.00000 -0.02025
|
||
|
47 8PY 0.00000 0.00000 -0.00780 0.00000 0.00000
|
||
|
48 8PZ -0.06261 0.00000 0.00000 -0.02551 0.00000
|
||
|
49 9PX 0.00000 -0.02025 0.00000 0.00000 -0.03986
|
||
|
50 9PY 0.00000 0.00000 -0.02025 0.00000 0.00000
|
||
|
51 9PZ -0.06178 0.00000 0.00000 -0.02554 0.00000
|
||
|
52 10D 0 -0.01276 0.00000 0.00000 -0.00516 0.00000
|
||
|
53 10D+1 0.00000 0.00402 0.00000 0.00000 0.00520
|
||
|
54 10D-1 0.00000 0.00000 0.00402 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 -0.02007 0.00000 0.00000 -0.00826 0.00000
|
||
|
58 11D+1 0.00000 0.00696 0.00000 0.00000 0.00881
|
||
|
59 11D-1 0.00000 0.00000 0.00696 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 -0.00592 0.00000 0.00000 -0.00242 0.00000
|
||
|
63 12F+1 0.00000 0.00197 0.00000 0.00000 0.00225
|
||
|
64 12F-1 0.00000 0.00000 0.00197 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.12290
|
||
|
17 9PZ 0.00000 0.02574
|
||
|
18 10D 0 0.00000 -0.00523 0.00126
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00025
|
||
|
20 10D-1 -0.00010 0.00000 0.00000 0.00000 0.00025
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 -0.00823 0.00192 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00045 0.00000
|
||
|
25 11D-1 -0.00179 0.00000 0.00000 0.00000 0.00045
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00232 -0.00058 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 -0.00015 0.00000
|
||
|
30 12F-1 0.00268 0.00000 0.00000 0.00000 -0.00015
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S 0.00000 0.00116 0.00085 0.00000 0.00000
|
||
|
36 2S 0.00000 -0.00603 -0.00272 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00717 0.00646 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00346 0.00017 0.00000 0.00000
|
||
|
39 5S 0.00000 0.01732 0.00126 0.00000 0.00000
|
||
|
40 6PX 0.00000 0.00000 0.00000 0.00404 0.00000
|
||
|
41 6PY 0.01842 0.00000 0.00000 0.00000 0.00404
|
||
|
42 6PZ 0.00000 0.02701 -0.00585 0.00000 0.00000
|
||
|
43 7PX 0.00000 0.00000 0.00000 -0.00872 0.00000
|
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|
||
|
63 12F+1 0.00000 0.00000 0.00031 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00031 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 11D-2 0.00000
|
||
|
62 12F 0 0.00000 0.00028
|
||
|
63 12F+1 0.00000 0.00000 0.00015
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00015
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68
|
||
|
66 12F-2 0.00000
|
||
|
67 12F+3 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 Cl 1S 2.17059
|
||
|
2 2S -0.16397 2.11195
|
||
|
3 3S -0.00444 -0.06053 0.76640
|
||
|
4 4S -0.00476 0.08049 0.06219 0.02405
|
||
|
5 5S 0.00260 -0.06535 0.42086 0.03635 0.33240
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00003
|
||
|
36 2S 0.00000 0.00000 0.00004 0.00000 0.00074
|
||
|
37 3S 0.00000 0.00004 -0.00183 -0.00014 -0.00867
|
||
|
38 4S 0.00000 0.00000 -0.00014 0.00000 -0.00059
|
||
|
39 5S -0.00003 0.00074 -0.00867 -0.00059 -0.01230
|
||
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PZ 0.00000 0.00000 -0.00005 0.00000 0.00023
|
||
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 7PZ 0.00001 -0.00007 0.00550 -0.00047 -0.00970
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8PZ 0.00000 0.00000 0.00044 -0.00001 -0.00128
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9PZ -0.00003 0.00118 -0.00574 -0.00164 -0.01835
|
||
|
52 10D 0 0.00000 0.00000 0.00046 0.00000 0.00012
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00001 -0.00022 0.00357 0.00001 0.00017
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 -0.00001 0.00054 0.00001 0.00006
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 2.03357
|
||
|
7 6PY 0.00000 2.03357
|
||
|
8 6PZ 0.00000 0.00000 1.95583
|
||
|
9 7PX -0.04756 0.00000 0.00000 0.64144
|
||
|
10 7PY 0.00000 -0.04756 0.00000 0.00000 0.64144
|
||
|
11 7PZ 0.00000 0.00000 -0.02511 0.00000 0.00000
|
||
|
12 8PX -0.01234 0.00000 0.00000 0.21924 0.00000
|
||
|
13 8PY 0.00000 -0.01234 0.00000 0.00000 0.21924
|
||
|
14 8PZ 0.00000 0.00000 0.02679 0.00000 0.00000
|
||
|
15 9PX -0.01016 0.00000 0.00000 0.27907 0.00000
|
||
|
16 9PY 0.00000 -0.01016 0.00000 0.00000 0.27907
|
||
|
17 9PZ 0.00000 0.00000 -0.00316 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 -0.00005 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 5S 0.00000 0.00000 0.00023 0.00000 0.00000
|
||
|
40 6PX 0.00000 0.00000 0.00000 0.00003 0.00000
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00003
|
||
|
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PX 0.00003 0.00000 0.00000 -0.00294 0.00000
|
||
|
44 7PY 0.00000 0.00003 0.00000 0.00000 -0.00294
|
||
|
45 7PZ 0.00000 0.00000 -0.00149 0.00000 0.00000
|
||
|
46 8PX 0.00000 0.00000 0.00000 -0.00037 0.00000
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.00000 -0.00037
|
||
|
48 8PZ 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
49 9PX 0.00034 0.00000 0.00000 -0.01378 0.00000
|
||
|
50 9PY 0.00000 0.00034 0.00000 0.00000 -0.01378
|
||
|
51 9PZ 0.00000 0.00000 -0.00131 0.00000 0.00000
|
||
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00046 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00046
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 -0.00044 0.00000 0.00000
|
||
|
58 11D+1 -0.00010 0.00000 0.00000 0.00513 0.00000
|
||
|
59 11D-1 0.00000 -0.00010 0.00000 0.00000 0.00513
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 -0.00003 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00068 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00068
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.32035
|
||
|
12 8PX 0.00000 0.14415
|
||
|
13 8PY 0.00000 0.00000 0.14415
|
||
|
14 8PZ 0.09711 0.00000 0.00000 0.06235
|
||
|
15 9PX 0.00000 0.05837 0.00000 0.00000 0.24581
|
||
|
16 9PY 0.00000 0.00000 0.05837 0.00000 0.00000
|
||
|
17 9PZ 0.08986 0.00000 0.00000 0.01679 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
36 2S -0.00007 0.00000 0.00000 0.00000 0.00000
|
||
|
37 3S 0.00550 0.00000 0.00000 0.00044 0.00000
|
||
|
38 4S -0.00047 0.00000 0.00000 -0.00001 0.00000
|
||
|
39 5S -0.00970 0.00000 0.00000 -0.00128 0.00000
|
||
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00034
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PZ -0.00149 0.00000 0.00000 -0.00001 0.00000
|
||
|
43 7PX 0.00000 -0.00037 0.00000 0.00000 -0.01378
|
||
|
44 7PY 0.00000 0.00000 -0.00037 0.00000 0.00000
|
||
|
45 7PZ 0.08717 0.00000 0.00000 0.01172 0.00000
|
||
|
46 8PX 0.00000 -0.00001 0.00000 0.00000 -0.00242
|
||
|
47 8PY 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
48 8PZ 0.01172 0.00000 0.00000 0.00042 0.00000
|
||
|
49 9PX 0.00000 -0.00242 0.00000 0.00000 -0.03100
|
||
|
50 9PY 0.00000 0.00000 -0.00242 0.00000 0.00000
|
||
|
51 9PZ 0.03891 0.00000 0.00000 0.00717 0.00000
|
||
|
52 10D 0 0.00239 0.00000 0.00000 0.00016 0.00000
|
||
|
53 10D+1 0.00000 0.00002 0.00000 0.00000 0.00052
|
||
|
54 10D-1 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.01280 0.00000 0.00000 0.00292 0.00000
|
||
|
58 11D+1 0.00000 0.00078 0.00000 0.00000 0.00413
|
||
|
59 11D-1 0.00000 0.00000 0.00078 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00158 0.00000 0.00000 0.00037 0.00000
|
||
|
63 12F+1 0.00000 0.00008 0.00000 0.00000 0.00026
|
||
|
64 12F-1 0.00000 0.00000 0.00008 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.24581
|
||
|
17 9PZ 0.00000 0.05148
|
||
|
18 10D 0 0.00000 0.00000 0.00252
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00050
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00050
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00229 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00053 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00053
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S 0.00000 -0.00003 0.00000 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00118 0.00000 0.00000 0.00000
|
||
|
37 3S 0.00000 -0.00574 0.00046 0.00000 0.00000
|
||
|
38 4S 0.00000 -0.00164 0.00000 0.00000 0.00000
|
||
|
39 5S 0.00000 -0.01835 0.00012 0.00000 0.00000
|
||
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 6PY 0.00034 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PZ 0.00000 -0.00131 0.00000 0.00000 0.00000
|
||
|
43 7PX 0.00000 0.00000 0.00000 0.00046 0.00000
|
||
|
44 7PY -0.01378 0.00000 0.00000 0.00000 0.00046
|
||
|
45 7PZ 0.00000 0.03891 0.00239 0.00000 0.00000
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
47 8PY -0.00242 0.00000 0.00000 0.00000 0.00002
|
||
|
48 8PZ 0.00000 0.00717 0.00016 0.00000 0.00000
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.00052 0.00000
|
||
|
50 9PY -0.03100 0.00000 0.00000 0.00000 0.00052
|
||
|
51 9PZ 0.00000 0.01756 0.00039 0.00000 0.00000
|
||
|
52 10D 0 0.00000 0.00039 0.00007 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10D-1 0.00052 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00159 0.00048 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00004 0.00000
|
||
|
59 11D-1 0.00413 0.00000 0.00000 0.00000 0.00004
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00002 0.00011 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
64 12F-1 0.00026 0.00000 0.00000 0.00000 0.00002
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 10D+2 0.00000
|
||
|
22 10D-2 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00592
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00166
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25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00166
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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35 2 Cl 1S 0.00000 0.00000 0.00001 0.00000 0.00000
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36 2S 0.00000 0.00000 -0.00022 0.00000 0.00000
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37 3S 0.00000 0.00000 0.00357 0.00000 0.00000
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38 4S 0.00000 0.00000 0.00001 0.00000 0.00000
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39 5S 0.00000 0.00000 0.00017 0.00000 0.00000
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40 6PX 0.00000 0.00000 0.00000 -0.00010 0.00000
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41 6PY 0.00000 0.00000 0.00000 0.00000 -0.00010
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42 6PZ 0.00000 0.00000 -0.00044 0.00000 0.00000
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43 7PX 0.00000 0.00000 0.00000 0.00513 0.00000
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|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00513
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|
45 7PZ 0.00000 0.00000 0.01280 0.00000 0.00000
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46 8PX 0.00000 0.00000 0.00000 0.00078 0.00000
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|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00078
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48 8PZ 0.00000 0.00000 0.00292 0.00000 0.00000
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49 9PX 0.00000 0.00000 0.00000 0.00413 0.00000
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50 9PY 0.00000 0.00000 0.00000 0.00000 0.00413
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51 9PZ 0.00000 0.00000 0.00159 0.00000 0.00000
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52 10D 0 0.00000 0.00000 0.00048 0.00000 0.00000
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|
53 10D+1 0.00000 0.00000 0.00000 0.00004 0.00000
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54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00004
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55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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57 11D 0 0.00000 0.00000 0.00119 0.00000 0.00000
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58 11D+1 0.00000 0.00000 0.00000 0.00034 0.00000
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59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00034
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60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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62 12F 0 0.00000 0.00000 0.00020 0.00000 0.00000
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63 12F+1 0.00000 0.00000 0.00000 0.00011 0.00000
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64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00011
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65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
26 27 28 29 30
|
||
|
26 11D+2 0.00000
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|
27 11D-2 0.00000 0.00000
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28 12F 0 0.00000 0.00000 0.00056
|
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|
29 12F+1 0.00000 0.00000 0.00000 0.00029
|
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|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00029
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31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
35 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 0.00054 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
39 5S 0.00000 0.00000 0.00006 0.00000 0.00000
|
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|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
42 6PZ 0.00000 0.00000 -0.00003 0.00000 0.00000
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|
43 7PX 0.00000 0.00000 0.00000 0.00068 0.00000
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||
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00068
|
||
|
45 7PZ 0.00000 0.00000 0.00158 0.00000 0.00000
|
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|
46 8PX 0.00000 0.00000 0.00000 0.00008 0.00000
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00008
|
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|
48 8PZ 0.00000 0.00000 0.00037 0.00000 0.00000
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.00026 0.00000
|
||
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00026
|
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|
51 9PZ 0.00000 0.00000 0.00002 0.00000 0.00000
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|
52 10D 0 0.00000 0.00000 0.00011 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
57 11D 0 0.00000 0.00000 0.00020 0.00000 0.00000
|
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|
58 11D+1 0.00000 0.00000 0.00000 0.00011 0.00000
|
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|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00011
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00008 0.00000 0.00000
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|
63 12F+1 0.00000 0.00000 0.00000 0.00005 0.00000
|
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|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00005
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|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
31 32 33 34 35
|
||
|
31 12F+2 0.00000
|
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|
32 12F-2 0.00000 0.00000
|
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|
33 12F+3 0.00000 0.00000 0.00000
|
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|
34 12F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.17059
|
||
|
36 2S 0.00000 0.00000 0.00000 0.00000 -0.16397
|
||
|
37 3S 0.00000 0.00000 0.00000 0.00000 -0.00444
|
||
|
38 4S 0.00000 0.00000 0.00000 0.00000 -0.00476
|
||
|
39 5S 0.00000 0.00000 0.00000 0.00000 0.00260
|
||
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 2S 2.11195
|
||
|
37 3S -0.06053 0.76640
|
||
|
38 4S 0.08049 0.06219 0.02405
|
||
|
39 5S -0.06535 0.42086 0.03635 0.33240
|
||
|
40 6PX 0.00000 0.00000 0.00000 0.00000 2.03357
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PX 0.00000 0.00000 0.00000 0.00000 -0.04756
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.00000 -0.01234
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.00000 -0.01016
|
||
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 6PY 2.03357
|
||
|
42 6PZ 0.00000 1.95583
|
||
|
43 7PX 0.00000 0.00000 0.64144
|
||
|
44 7PY -0.04756 0.00000 0.00000 0.64144
|
||
|
45 7PZ 0.00000 -0.02511 0.00000 0.00000 0.32035
|
||
|
46 8PX 0.00000 0.00000 0.21924 0.00000 0.00000
|
||
|
47 8PY -0.01234 0.00000 0.00000 0.21924 0.00000
|
||
|
48 8PZ 0.00000 0.02679 0.00000 0.00000 0.09711
|
||
|
49 9PX 0.00000 0.00000 0.27907 0.00000 0.00000
|
||
|
50 9PY -0.01016 0.00000 0.00000 0.27907 0.00000
|
||
|
51 9PZ 0.00000 -0.00316 0.00000 0.00000 0.08986
|
||
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 8PX 0.14415
|
||
|
47 8PY 0.00000 0.14415
|
||
|
48 8PZ 0.00000 0.00000 0.06235
|
||
|
49 9PX 0.05837 0.00000 0.00000 0.24581
|
||
|
50 9PY 0.00000 0.05837 0.00000 0.00000 0.24581
|
||
|
51 9PZ 0.00000 0.00000 0.01679 0.00000 0.00000
|
||
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 9PZ 0.05148
|
||
|
52 10D 0 0.00000 0.00252
|
||
|
53 10D+1 0.00000 0.00000 0.00050
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00050
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00229 0.00000 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00053 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00053 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 10D-2 0.00000
|
||
|
57 11D 0 0.00000 0.00592
|
||
|
58 11D+1 0.00000 0.00000 0.00166
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00166
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 11D-2 0.00000
|
||
|
62 12F 0 0.00000 0.00056
|
||
|
63 12F+1 0.00000 0.00000 0.00029
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00029
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68
|
||
|
66 12F-2 0.00000
|
||
|
67 12F+3 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 Cl 1S 1.99998 0.99999 0.99999 0.00000
|
||
|
2 2S 1.90423 0.95211 0.95211 0.00000
|
||
|
3 3S 1.17860 0.58930 0.58930 0.00000
|
||
|
4 4S 0.19547 0.09774 0.09774 0.00000
|
||
|
5 5S 0.67727 0.33863 0.33863 0.00000
|
||
|
6 6PX 1.96377 0.98189 0.98189 0.00000
|
||
|
7 6PY 1.96377 0.98189 0.98189 0.00000
|
||
|
8 6PZ 1.95126 0.97563 0.97563 0.00000
|
||
|
9 7PX 1.08140 0.54070 0.54070 0.00000
|
||
|
10 7PY 1.08140 0.54070 0.54070 0.00000
|
||
|
11 7PZ 0.63054 0.31527 0.31527 0.00000
|
||
|
12 8PX 0.40749 0.20375 0.20375 0.00000
|
||
|
13 8PY 0.40749 0.20375 0.20375 0.00000
|
||
|
14 8PZ 0.22494 0.11247 0.11247 0.00000
|
||
|
15 9PX 0.53113 0.26556 0.26556 0.00000
|
||
|
16 9PY 0.53113 0.26556 0.26556 0.00000
|
||
|
17 9PZ 0.19472 0.09736 0.09736 0.00000
|
||
|
18 10D 0 0.00899 0.00450 0.00450 0.00000
|
||
|
19 10D+1 0.00209 0.00105 0.00105 0.00000
|
||
|
20 10D-1 0.00209 0.00105 0.00105 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.03050 0.01525 0.01525 0.00000
|
||
|
24 11D+1 0.01263 0.00632 0.00632 0.00000
|
||
|
25 11D-1 0.01263 0.00632 0.00632 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00349 0.00175 0.00175 0.00000
|
||
|
29 12F+1 0.00148 0.00074 0.00074 0.00000
|
||
|
30 12F-1 0.00148 0.00074 0.00074 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Cl 1S 1.99998 0.99999 0.99999 0.00000
|
||
|
36 2S 1.90423 0.95211 0.95211 0.00000
|
||
|
37 3S 1.17860 0.58930 0.58930 0.00000
|
||
|
38 4S 0.19547 0.09774 0.09774 0.00000
|
||
|
39 5S 0.67727 0.33863 0.33863 0.00000
|
||
|
40 6PX 1.96377 0.98189 0.98189 0.00000
|
||
|
41 6PY 1.96377 0.98189 0.98189 0.00000
|
||
|
42 6PZ 1.95126 0.97563 0.97563 0.00000
|
||
|
43 7PX 1.08140 0.54070 0.54070 0.00000
|
||
|
44 7PY 1.08140 0.54070 0.54070 0.00000
|
||
|
45 7PZ 0.63054 0.31527 0.31527 0.00000
|
||
|
46 8PX 0.40749 0.20375 0.20375 0.00000
|
||
|
47 8PY 0.40749 0.20375 0.20375 0.00000
|
||
|
48 8PZ 0.22494 0.11247 0.11247 0.00000
|
||
|
49 9PX 0.53113 0.26556 0.26556 0.00000
|
||
|
50 9PY 0.53113 0.26556 0.26556 0.00000
|
||
|
51 9PZ 0.19472 0.09736 0.09736 0.00000
|
||
|
52 10D 0 0.00899 0.00450 0.00450 0.00000
|
||
|
53 10D+1 0.00209 0.00105 0.00105 0.00000
|
||
|
54 10D-1 0.00209 0.00105 0.00105 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.03050 0.01525 0.01525 0.00000
|
||
|
58 11D+1 0.01263 0.00632 0.00632 0.00000
|
||
|
59 11D-1 0.01263 0.00632 0.00632 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00349 0.00175 0.00175 0.00000
|
||
|
63 12F+1 0.00148 0.00074 0.00074 0.00000
|
||
|
64 12F-1 0.00148 0.00074 0.00074 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2
|
||
|
1 Cl 16.903804 0.096196
|
||
|
2 Cl 0.096196 16.903804
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2
|
||
|
1 Cl 0.000000 0.000000
|
||
|
2 Cl 0.000000 0.000000
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 Cl 0.000000 0.000000
|
||
|
2 Cl 0.000000 0.000000
|
||
|
Sum of Mulliken charges = 0.00000 0.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 Cl 0.000000 0.000000
|
||
|
2 Cl 0.000000 0.000000
|
||
|
Electronic spatial extent (au): <R**2>= 177.7313
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -25.4840 YY= -25.4840 ZZ= -22.0748
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -1.1364 YY= -1.1364 ZZ= 2.2728
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= 0.0000 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -28.1587 YYYY= -28.1587 ZZZZ= -151.9767 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -9.3862 XXZZ= -35.0670 YYZZ= -35.0670
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 7.584109110850D+01 E-N=-2.339798540438D+03 KE= 9.189090395025D+02
|
||
|
Symmetry AG KE= 3.693633961662D+02
|
||
|
Symmetry B1G KE= 1.713466456983D-34
|
||
|
Symmetry B2G KE= 4.634991950044D+01
|
||
|
Symmetry B3G KE= 4.634991950044D+01
|
||
|
Symmetry AU KE= 3.793149494953D-34
|
||
|
Symmetry B1U KE= 3.656660041891D+02
|
||
|
Symmetry B2U KE= 4.558990007316D+01
|
||
|
Symmetry B3U KE= 4.558990007316D+01
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (SGG)--O -104.899552 137.135950
|
||
|
2 (SGU)--O -104.899550 137.135845
|
||
|
3 (SGG)--O -10.620530 21.795021
|
||
|
4 (SGU)--O -10.620379 21.796866
|
||
|
5 (SGG)--O -8.087485 20.607015
|
||
|
6 (SGU)--O -8.087268 20.610818
|
||
|
7 (PIU)--O -8.084390 20.667018
|
||
|
8 (PIU)--O -8.084390 20.667018
|
||
|
9 (PIG)--O -8.084383 20.667565
|
||
|
10 (PIG)--O -8.084383 20.667565
|
||
|
11 (SGG)--O -1.210472 2.776539
|
||
|
12 (SGU)--O -1.017450 3.289473
|
||
|
13 (SGG)--O -0.591417 2.367173
|
||
|
14 (PIU)--O -0.565526 2.127932
|
||
|
15 (PIU)--O -0.565526 2.127932
|
||
|
16 (PIG)--O -0.445988 2.507395
|
||
|
17 (PIG)--O -0.445988 2.507395
|
||
|
18 (SGU)--V 0.032650 2.523068
|
||
|
19 (SGG)--V 0.397172 0.944690
|
||
|
20 (SGU)--V 0.425752 1.727979
|
||
|
21 (PIU)--V 0.461419 1.249697
|
||
|
22 (PIU)--V 0.461419 1.249697
|
||
|
23 (PIU)--V 0.500836 1.493655
|
||
|
24 (PIU)--V 0.500836 1.493655
|
||
|
25 (PIG)--V 0.514281 1.404012
|
||
|
26 (PIG)--V 0.514281 1.404012
|
||
|
27 (SGG)--V 0.542110 2.134364
|
||
|
28 (DLTG)--V 0.578333 1.295451
|
||
|
29 (DLTG)--V 0.578333 1.295451
|
||
|
30 (DLTU)--V 0.689311 1.484982
|
||
|
31 (DLTU)--V 0.689311 1.484982
|
||
|
32 (SGU)--V 0.785745 2.653812
|
||
|
33 (SGG)--V 0.844919 2.392022
|
||
|
34 (PIG)--V 0.907440 1.802566
|
||
|
35 (PIG)--V 0.907440 1.802566
|
||
|
36 (SGU)--V 1.298510 2.995734
|
||
|
37 (SGG)--V 2.081032 3.313555
|
||
|
38 (PIU)--V 2.113837 3.364481
|
||
|
39 (PIU)--V 2.113837 3.364481
|
||
|
40 (DLTG)--V 2.138562 3.840533
|
||
|
41 (DLTG)--V 2.138562 3.840533
|
||
|
42 (PIU)--V 2.221581 4.341991
|
||
|
43 (PIU)--V 2.221581 4.341991
|
||
|
44 (DLTU)--V 2.233012 4.075058
|
||
|
45 (DLTU)--V 2.233012 4.075058
|
||
|
46 (DLTG)--V 2.260775 3.365354
|
||
|
47 (DLTG)--V 2.260775 3.365354
|
||
|
48 (PIG)--V 2.264174 4.065358
|
||
|
49 (PIG)--V 2.264174 4.065358
|
||
|
50 (SGU)--V 2.291628 4.465683
|
||
|
51 (PHIU)--V 2.360990 3.155626
|
||
|
52 (PHIU)--V 2.360990 3.155626
|
||
|
53 (PHIG)--V 2.400216 3.198630
|
||
|
54 (PHIG)--V 2.400216 3.198630
|
||
|
55 (PIU)--V 2.519310 8.103619
|
||
|
56 (PIU)--V 2.519310 8.103619
|
||
|
57 (SGU)--V 2.524584 5.777458
|
||
|
58 (SGG)--V 2.529404 8.588258
|
||
|
59 (DLTU)--V 2.542260 3.473331
|
||
|
60 (DLTU)--V 2.542260 3.473331
|
||
|
61 (PIG)--V 2.560026 8.011152
|
||
|
62 (PIG)--V 2.560026 8.011152
|
||
|
63 (SGG)--V 2.766340 5.186579
|
||
|
64 (PIG)--V 3.075945 4.681291
|
||
|
65 (PIG)--V 3.075945 4.681291
|
||
|
66 (SGU)--V 4.034205 8.072195
|
||
|
67 (SGG)--V 4.554131 13.831563
|
||
|
68 (SGU)--V 5.200066 14.647052
|
||
|
Total kinetic energy from orbitals= 9.189090395025D+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 Cl(35) 0.00000 0.00000 0.00000 0.00000
|
||
|
--------------------------------------------------------
|
||
|
Center ---- Spin Dipole Couplings ----
|
||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
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 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
1 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Wed Mar 27 00:06:42 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\Cl2\LOOS\27-Mar-2019\0\\#
|
||
|
p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Cl\Cl,1,2.01648224\\Vers
|
||
|
ion=ES64L-G09RevD.01\State=1-SGG\HF=-918.9983347\MP2=-919.3766399\MP3=
|
||
|
-919.4102656\PUHF=-918.9983347\PMP2-0=-919.3766399\MP4SDQ=-919.4099319
|
||
|
\CCSD=-919.4091689\CCSD(T)=-919.4266222\RMSD=5.195e-09\PG=D*H [C*(Cl1.
|
||
|
Cl1)]\\@
|
||
|
|
||
|
|
||
|
O WAD SOME POWER THE GIFTIE GIE US
|
||
|
TO SEE OURSELS AS OTHERS SEE US.....
|
||
|
IT WOULD FRAE MONIE A BLUNDER FREE US,
|
||
|
AND FOOLISH NOTION...
|
||
|
WHAT AIRS IN DRESS AND GAIT WAD LEA'E US,
|
||
|
AND EV'N DEVOTION....
|
||
|
|
||
|
(ROBERT BURNS 'TO A LOUSE')
|
||
|
Job cpu time: 0 days 0 hours 3 minutes 38.6 seconds.
|
||
|
File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Wed Mar 27 00:06:42 2019.
|