28578 lines
1.9 MiB
28578 lines
1.9 MiB
Entering Gaussian System, Link 0=g09
|
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Input=C2H6.inp
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Output=C2H6.out
|
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Initial command:
|
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-117078.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
|
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 117079.
|
|
|
|
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
|
|
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
|
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
|
|
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
|
|
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
|
|
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
|
|
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
|
|
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
|
|
University), and the Gaussian 82(TM) system (copyright 1983,
|
|
Carnegie Mellon University). Gaussian is a federally registered
|
|
trademark of Gaussian, Inc.
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|
|
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This software contains proprietary and confidential information,
|
|
including trade secrets, belonging to Gaussian, Inc.
|
|
|
|
This software is provided under written license and may be
|
|
used, copied, transmitted, or stored only in accord with that
|
|
written license.
|
|
|
|
The following legend is applicable only to US Government
|
|
contracts under FAR:
|
|
|
|
RESTRICTED RIGHTS LEGEND
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|
|
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Use, reproduction and disclosure by the US Government is
|
|
subject to restrictions as set forth in subparagraphs (a)
|
|
and (c) of the Commercial Computer Software - Restricted
|
|
Rights clause in FAR 52.227-19.
|
|
|
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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|
|
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---------------------------------------------------------------
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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
|
|
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,
|
|
the user acknowledges that Gaussian, Inc. is engaged in the
|
|
business of creating and licensing software in the field of
|
|
computational chemistry and represents and warrants to the
|
|
licensee that it is not a competitor of Gaussian, Inc. and that
|
|
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,
|
|
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,
|
|
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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4-Apr-2019
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******************************************
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%nproc=24
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Will use up to 24 processors via shared memory.
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%mem=100GB
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-----------------------------------------
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#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint
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-----------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Thu Apr 4 21:08:34 2019, MaxMem= 13421772800 cpu: 1.8
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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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C
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C 1 AA
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H 1 AH 2 HAA
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H 1 AH 2 HAA 3 120. 0
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H 1 AH 2 HAA 3 -120. 0
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H 2 AH 1 HAA 3 180. 0
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H 2 AH 1 HAA 6 120. 0
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H 2 AH 1 HAA 6 -120. 0
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Variables:
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AA 1.53004
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AH 1.09485
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HAA 111.37414
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|
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NAtoms= 8 NQM= 8 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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|
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Atom 1 2 3 4 5 6 7 8
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IAtWgt= 12 12 1 1 1 1 1 1
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AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250
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NucSpn= 0 0 1 1 1 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460
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AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Thu Apr 4 21:08:34 2019, MaxMem= 13421772800 cpu: 1.3
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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 6 0 0.000000 0.000000 0.000000
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2 6 0 0.000000 0.000000 1.530036
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3 1 0 1.019544 0.000000 -0.399024
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4 1 0 -0.509772 -0.882951 -0.399024
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5 1 0 -0.509772 0.882951 -0.399024
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6 1 0 -1.019544 0.000000 1.929061
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7 1 0 0.509772 -0.882951 1.929061
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8 1 0 0.509772 0.882951 1.929061
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4 5
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1 C 0.000000
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2 C 1.530036 0.000000
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3 H 1.094847 2.181913 0.000000
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4 H 1.094847 2.181913 1.765902 0.000000
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5 H 1.094847 2.181913 1.765902 1.765902 0.000000
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6 H 2.181913 1.094847 3.094812 2.541545 2.541545
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7 H 2.181913 1.094847 2.541545 2.541545 3.094812
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8 H 2.181913 1.094847 2.541545 3.094812 2.541545
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6 7 8
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6 H 0.000000
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7 H 1.765902 0.000000
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8 H 1.765902 1.765902 0.000000
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Stoichiometry C2H6
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Framework group D3D[C3(C.C),3SGD(H2)]
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Deg. of freedom 3
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Full point group D3D NOp 12
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Largest Abelian subgroup C2H NOp 4
|
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Largest concise Abelian subgroup C2H NOp 4
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Standard orientation:
|
|
---------------------------------------------------------------------
|
|
Center Atomic Atomic Coordinates (Angstroms)
|
|
Number Number Type X Y Z
|
|
---------------------------------------------------------------------
|
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1 6 0 0.000000 0.000000 0.765018
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2 6 0 0.000000 0.000000 -0.765018
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3 1 0 0.000000 1.019544 1.164042
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|
4 1 0 -0.882951 -0.509772 1.164042
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|
5 1 0 0.882951 -0.509772 1.164042
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|
6 1 0 0.000000 -1.019544 -1.164042
|
|
7 1 0 -0.882951 0.509772 -1.164042
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8 1 0 0.882951 0.509772 -1.164042
|
|
---------------------------------------------------------------------
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Rotational constants (GHZ): 80.4023464 19.9105564 19.9105564
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|
Leave Link 202 at Thu Apr 4 21:08:34 2019, MaxMem= 13421772800 cpu: 0.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
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Standard basis: Aug-CC-pVTZ (5D, 7F)
|
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
|
Ernie: 6 primitive shells out of 126 were deleted.
|
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AO basis set (Overlap normalization):
|
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Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.445674818533
|
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0.8236000000D+04 0.5419783203D-03
|
|
0.1235000000D+04 0.4192873817D-02
|
|
0.2808000000D+03 0.2152216205D-01
|
|
0.7927000000D+02 0.8353432195D-01
|
|
0.2559000000D+02 0.2395828457D+00
|
|
0.8997000000D+01 0.4428528419D+00
|
|
0.3319000000D+01 0.3517995618D+00
|
|
Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 1.445674818533
|
|
0.2808000000D+03 -0.5949224937D-04
|
|
0.7927000000D+02 -0.1148158310D-02
|
|
0.2559000000D+02 -0.1001913745D-01
|
|
0.8997000000D+01 -0.6121949230D-01
|
|
0.3319000000D+01 -0.1732698541D+00
|
|
0.3643000000D+00 0.1072915192D+01
|
|
Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.445674818533
|
|
0.9059000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.445674818533
|
|
0.1285000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.445674818533
|
|
0.4402000000D-01 0.1000000000D+01
|
|
Atom C1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 1.445674818533
|
|
0.1871000000D+02 0.3942638716D-01
|
|
0.4133000000D+01 0.2440889849D+00
|
|
0.1200000000D+01 0.8154920089D+00
|
|
Atom C1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 1.445674818533
|
|
0.3827000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.445674818533
|
|
0.1209000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.445674818533
|
|
0.3569000000D-01 0.1000000000D+01
|
|
Atom C1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.445674818533
|
|
0.1097000000D+01 0.1000000000D+01
|
|
Atom C1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.445674818533
|
|
0.3180000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 1.445674818533
|
|
0.1000000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 1.445674818533
|
|
0.7610000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 1.445674818533
|
|
0.2680000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 15 S 7 bf 47 - 47 0.000000000000 0.000000000000 -1.445674818533
|
|
0.8236000000D+04 0.5419783203D-03
|
|
0.1235000000D+04 0.4192873817D-02
|
|
0.2808000000D+03 0.2152216205D-01
|
|
0.7927000000D+02 0.8353432195D-01
|
|
0.2559000000D+02 0.2395828457D+00
|
|
0.8997000000D+01 0.4428528419D+00
|
|
0.3319000000D+01 0.3517995618D+00
|
|
Atom C2 Shell 16 S 6 bf 48 - 48 0.000000000000 0.000000000000 -1.445674818533
|
|
0.2808000000D+03 -0.5949224937D-04
|
|
0.7927000000D+02 -0.1148158310D-02
|
|
0.2559000000D+02 -0.1001913745D-01
|
|
0.8997000000D+01 -0.6121949230D-01
|
|
0.3319000000D+01 -0.1732698541D+00
|
|
0.3643000000D+00 0.1072915192D+01
|
|
Atom C2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 -1.445674818533
|
|
0.9059000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 -1.445674818533
|
|
0.1285000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 19 S 1 bf 51 - 51 0.000000000000 0.000000000000 -1.445674818533
|
|
0.4402000000D-01 0.1000000000D+01
|
|
Atom C2 Shell 20 P 3 bf 52 - 54 0.000000000000 0.000000000000 -1.445674818533
|
|
0.1871000000D+02 0.3942638716D-01
|
|
0.4133000000D+01 0.2440889849D+00
|
|
0.1200000000D+01 0.8154920089D+00
|
|
Atom C2 Shell 21 P 1 bf 55 - 57 0.000000000000 0.000000000000 -1.445674818533
|
|
0.3827000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 22 P 1 bf 58 - 60 0.000000000000 0.000000000000 -1.445674818533
|
|
0.1209000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 23 P 1 bf 61 - 63 0.000000000000 0.000000000000 -1.445674818533
|
|
0.3569000000D-01 0.1000000000D+01
|
|
Atom C2 Shell 24 D 1 bf 64 - 68 0.000000000000 0.000000000000 -1.445674818533
|
|
0.1097000000D+01 0.1000000000D+01
|
|
Atom C2 Shell 25 D 1 bf 69 - 73 0.000000000000 0.000000000000 -1.445674818533
|
|
0.3180000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 26 D 1 bf 74 - 78 0.000000000000 0.000000000000 -1.445674818533
|
|
0.1000000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 27 F 1 bf 79 - 85 0.000000000000 0.000000000000 -1.445674818533
|
|
0.7610000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 28 F 1 bf 86 - 92 0.000000000000 0.000000000000 -1.445674818533
|
|
0.2680000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 29 S 3 bf 93 - 93 0.000000000000 1.926659236075 2.199721355249
|
|
0.3387000000D+02 0.2549486323D-01
|
|
0.5095000000D+01 0.1903627659D+00
|
|
0.1159000000D+01 0.8521620222D+00
|
|
Atom H3 Shell 30 S 1 bf 94 - 94 0.000000000000 1.926659236075 2.199721355249
|
|
0.3258000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 31 S 1 bf 95 - 95 0.000000000000 1.926659236075 2.199721355249
|
|
0.1027000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 32 S 1 bf 96 - 96 0.000000000000 1.926659236075 2.199721355249
|
|
0.2526000000D-01 0.1000000000D+01
|
|
Atom H3 Shell 33 P 1 bf 97 - 99 0.000000000000 1.926659236075 2.199721355249
|
|
0.1407000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 34 P 1 bf 100 - 102 0.000000000000 1.926659236075 2.199721355249
|
|
0.3880000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 35 P 1 bf 103 - 105 0.000000000000 1.926659236075 2.199721355249
|
|
0.1020000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 36 D 1 bf 106 - 110 0.000000000000 1.926659236075 2.199721355249
|
|
0.1057000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 37 D 1 bf 111 - 115 0.000000000000 1.926659236075 2.199721355249
|
|
0.2470000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 38 S 3 bf 116 - 116 -1.668535842877 -0.963329618038 2.199721355249
|
|
0.3387000000D+02 0.2549486323D-01
|
|
0.5095000000D+01 0.1903627659D+00
|
|
0.1159000000D+01 0.8521620222D+00
|
|
Atom H4 Shell 39 S 1 bf 117 - 117 -1.668535842877 -0.963329618038 2.199721355249
|
|
0.3258000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 40 S 1 bf 118 - 118 -1.668535842877 -0.963329618038 2.199721355249
|
|
0.1027000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 41 S 1 bf 119 - 119 -1.668535842877 -0.963329618038 2.199721355249
|
|
0.2526000000D-01 0.1000000000D+01
|
|
Atom H4 Shell 42 P 1 bf 120 - 122 -1.668535842877 -0.963329618038 2.199721355249
|
|
0.1407000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 43 P 1 bf 123 - 125 -1.668535842877 -0.963329618038 2.199721355249
|
|
0.3880000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 44 P 1 bf 126 - 128 -1.668535842877 -0.963329618038 2.199721355249
|
|
0.1020000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 45 D 1 bf 129 - 133 -1.668535842877 -0.963329618038 2.199721355249
|
|
0.1057000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 46 D 1 bf 134 - 138 -1.668535842877 -0.963329618038 2.199721355249
|
|
0.2470000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 47 S 3 bf 139 - 139 1.668535842877 -0.963329618038 2.199721355249
|
|
0.3387000000D+02 0.2549486323D-01
|
|
0.5095000000D+01 0.1903627659D+00
|
|
0.1159000000D+01 0.8521620222D+00
|
|
Atom H5 Shell 48 S 1 bf 140 - 140 1.668535842877 -0.963329618038 2.199721355249
|
|
0.3258000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 49 S 1 bf 141 - 141 1.668535842877 -0.963329618038 2.199721355249
|
|
0.1027000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 50 S 1 bf 142 - 142 1.668535842877 -0.963329618038 2.199721355249
|
|
0.2526000000D-01 0.1000000000D+01
|
|
Atom H5 Shell 51 P 1 bf 143 - 145 1.668535842877 -0.963329618038 2.199721355249
|
|
0.1407000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 52 P 1 bf 146 - 148 1.668535842877 -0.963329618038 2.199721355249
|
|
0.3880000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 53 P 1 bf 149 - 151 1.668535842877 -0.963329618038 2.199721355249
|
|
0.1020000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 54 D 1 bf 152 - 156 1.668535842877 -0.963329618038 2.199721355249
|
|
0.1057000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 55 D 1 bf 157 - 161 1.668535842877 -0.963329618038 2.199721355249
|
|
0.2470000000D+00 0.1000000000D+01
|
|
Atom H6 Shell 56 S 3 bf 162 - 162 0.000000000000 -1.926659236075 -2.199721355249
|
|
0.3387000000D+02 0.2549486323D-01
|
|
0.5095000000D+01 0.1903627659D+00
|
|
0.1159000000D+01 0.8521620222D+00
|
|
Atom H6 Shell 57 S 1 bf 163 - 163 0.000000000000 -1.926659236075 -2.199721355249
|
|
0.3258000000D+00 0.1000000000D+01
|
|
Atom H6 Shell 58 S 1 bf 164 - 164 0.000000000000 -1.926659236075 -2.199721355249
|
|
0.1027000000D+00 0.1000000000D+01
|
|
Atom H6 Shell 59 S 1 bf 165 - 165 0.000000000000 -1.926659236075 -2.199721355249
|
|
0.2526000000D-01 0.1000000000D+01
|
|
Atom H6 Shell 60 P 1 bf 166 - 168 0.000000000000 -1.926659236075 -2.199721355249
|
|
0.1407000000D+01 0.1000000000D+01
|
|
Atom H6 Shell 61 P 1 bf 169 - 171 0.000000000000 -1.926659236075 -2.199721355249
|
|
0.3880000000D+00 0.1000000000D+01
|
|
Atom H6 Shell 62 P 1 bf 172 - 174 0.000000000000 -1.926659236075 -2.199721355249
|
|
0.1020000000D+00 0.1000000000D+01
|
|
Atom H6 Shell 63 D 1 bf 175 - 179 0.000000000000 -1.926659236075 -2.199721355249
|
|
0.1057000000D+01 0.1000000000D+01
|
|
Atom H6 Shell 64 D 1 bf 180 - 184 0.000000000000 -1.926659236075 -2.199721355249
|
|
0.2470000000D+00 0.1000000000D+01
|
|
Atom H7 Shell 65 S 3 bf 185 - 185 -1.668535842877 0.963329618038 -2.199721355249
|
|
0.3387000000D+02 0.2549486323D-01
|
|
0.5095000000D+01 0.1903627659D+00
|
|
0.1159000000D+01 0.8521620222D+00
|
|
Atom H7 Shell 66 S 1 bf 186 - 186 -1.668535842877 0.963329618038 -2.199721355249
|
|
0.3258000000D+00 0.1000000000D+01
|
|
Atom H7 Shell 67 S 1 bf 187 - 187 -1.668535842877 0.963329618038 -2.199721355249
|
|
0.1027000000D+00 0.1000000000D+01
|
|
Atom H7 Shell 68 S 1 bf 188 - 188 -1.668535842877 0.963329618038 -2.199721355249
|
|
0.2526000000D-01 0.1000000000D+01
|
|
Atom H7 Shell 69 P 1 bf 189 - 191 -1.668535842877 0.963329618038 -2.199721355249
|
|
0.1407000000D+01 0.1000000000D+01
|
|
Atom H7 Shell 70 P 1 bf 192 - 194 -1.668535842877 0.963329618038 -2.199721355249
|
|
0.3880000000D+00 0.1000000000D+01
|
|
Atom H7 Shell 71 P 1 bf 195 - 197 -1.668535842877 0.963329618038 -2.199721355249
|
|
0.1020000000D+00 0.1000000000D+01
|
|
Atom H7 Shell 72 D 1 bf 198 - 202 -1.668535842877 0.963329618038 -2.199721355249
|
|
0.1057000000D+01 0.1000000000D+01
|
|
Atom H7 Shell 73 D 1 bf 203 - 207 -1.668535842877 0.963329618038 -2.199721355249
|
|
0.2470000000D+00 0.1000000000D+01
|
|
Atom H8 Shell 74 S 3 bf 208 - 208 1.668535842877 0.963329618038 -2.199721355249
|
|
0.3387000000D+02 0.2549486323D-01
|
|
0.5095000000D+01 0.1903627659D+00
|
|
0.1159000000D+01 0.8521620222D+00
|
|
Atom H8 Shell 75 S 1 bf 209 - 209 1.668535842877 0.963329618038 -2.199721355249
|
|
0.3258000000D+00 0.1000000000D+01
|
|
Atom H8 Shell 76 S 1 bf 210 - 210 1.668535842877 0.963329618038 -2.199721355249
|
|
0.1027000000D+00 0.1000000000D+01
|
|
Atom H8 Shell 77 S 1 bf 211 - 211 1.668535842877 0.963329618038 -2.199721355249
|
|
0.2526000000D-01 0.1000000000D+01
|
|
Atom H8 Shell 78 P 1 bf 212 - 214 1.668535842877 0.963329618038 -2.199721355249
|
|
0.1407000000D+01 0.1000000000D+01
|
|
Atom H8 Shell 79 P 1 bf 215 - 217 1.668535842877 0.963329618038 -2.199721355249
|
|
0.3880000000D+00 0.1000000000D+01
|
|
Atom H8 Shell 80 P 1 bf 218 - 220 1.668535842877 0.963329618038 -2.199721355249
|
|
0.1020000000D+00 0.1000000000D+01
|
|
Atom H8 Shell 81 D 1 bf 221 - 225 1.668535842877 0.963329618038 -2.199721355249
|
|
0.1057000000D+01 0.1000000000D+01
|
|
Atom H8 Shell 82 D 1 bf 226 - 230 1.668535842877 0.963329618038 -2.199721355249
|
|
0.2470000000D+00 0.1000000000D+01
|
|
There are 80 symmetry adapted cartesian basis functions of AG symmetry.
|
|
There are 50 symmetry adapted cartesian basis functions of BG symmetry.
|
|
There are 50 symmetry adapted cartesian basis functions of AU symmetry.
|
|
There are 80 symmetry adapted cartesian basis functions of BU symmetry.
|
|
There are 69 symmetry adapted basis functions of AG symmetry.
|
|
There are 46 symmetry adapted basis functions of BG symmetry.
|
|
There are 46 symmetry adapted basis functions of AU symmetry.
|
|
There are 69 symmetry adapted basis functions of BU symmetry.
|
|
230 basis functions, 306 primitive gaussians, 260 cartesian basis functions
|
|
9 alpha electrons 9 beta electrons
|
|
nuclear repulsion energy 42.1422241030 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= 8 NActive= 8 NUniq= 2 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 Thu Apr 4 21:08:34 2019, MaxMem= 13421772800 cpu: 1.1
|
|
(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= 230 RedAO= T EigKep= 2.79D-05 NBF= 69 46 46 69
|
|
NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 69 46 46 69
|
|
Leave Link 302 at Thu Apr 4 21:08:35 2019, MaxMem= 13421772800 cpu: 6.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
DipDrv: MaxL=1.
|
|
Leave Link 303 at Thu Apr 4 21:08:35 2019, MaxMem= 13421772800 cpu: 0.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 2.53D-02 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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= -79.5446390324080
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG)
|
|
Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (A2U) (EG)
|
|
(EG) (EU) (EU) (A1G) (A2U) (EU) (EU) (EG) (EG)
|
|
(A2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (A1U) (A1G)
|
|
(EU) (EU) (EU) (EU) (A2U) (EG) (EG) (A2U) (A1G)
|
|
(EG) (EG) (A2G) (EG) (EG) (A1G) (EU) (EU) (EG)
|
|
(EG) (A2U) (EU) (EU) (A1G) (A1G) (EG) (EG) (A2U)
|
|
(EU) (EU) (EU) (EU) (A2U) (EG) (EG) (A1U) (EG)
|
|
(EG) (A1G) (A2G) (A2U) (EU) (EU) (EG) (EG) (A1G)
|
|
(A1U) (EU) (EU) (EU) (EU) (A2U) (EG) (EG) (EU)
|
|
(EU) (A1G) (EU) (EU) (EG) (EG) (EG) (EG) (A2U)
|
|
(A2G) (A1G) (EG) (EG) (EU) (EU) (A2U) (A1G) (EG)
|
|
(EG) (A2U) (EG) (EG) (A1U) (EU) (EU) (A2U) (A2G)
|
|
(A1G) (EU) (EU) (A1G) (EG) (EG) (A2U) (EU) (EU)
|
|
(A1U) (EU) (EU) (EG) (EG) (A1G) (EU) (EU) (EG)
|
|
(EG) (EU) (EU) (A2U) (EG) (EG) (A2G) (A2U) (A1G)
|
|
(A2U) (A1G) (A1G) (EU) (EU) (EG) (EG) (EU) (EU)
|
|
(EG) (EG) (A1U) (A1G) (EG) (EG) (A2G) (A2U) (EU)
|
|
(EU) (A2U) (EU) (EU) (EU) (EU) (EG) (EG) (EG)
|
|
(EG) (A1G) (A1U) (EU) (EU) (EU) (EU) (EG) (EG)
|
|
(A2G) (A1G) (A2U) (EG) (EG) (A2U) (EU) (EU) (A1G)
|
|
(EG) (EG) (EU) (EU) (EG) (EG) (A2U) (A1U) (A1G)
|
|
(A2U) (EG) (EG) (EU) (EU) (EU) (EU) (A1G) (A2G)
|
|
(A1U) (A2U) (EG) (EG) (EG) (EG) (A1G) (A2G) (EU)
|
|
(EU) (A2U) (A1G) (EG) (EG) (A2U) (EU) (EU) (EU)
|
|
(EU) (EG) (EG) (A2U) (A1G)
|
|
The electronic state of the initial guess is 1-A1G.
|
|
Leave Link 401 at Thu Apr 4 21:08:35 2019, MaxMem= 13421772800 cpu: 9.0
|
|
(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=441551954.
|
|
IVT= 231082 IEndB= 231082 NGot= 13421772800 MDV= 13244682989
|
|
LenX= 13244682989 LenY= 13244614948
|
|
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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -79.0585644288392
|
|
DIIS: error= 3.87D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -79.0585644288392 IErMin= 1 ErrMin= 3.87D-02
|
|
ErrMax= 3.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-01 BMatP= 2.76D-01
|
|
IDIUse=3 WtCom= 6.13D-01 WtEn= 3.87D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.486 Goal= None Shift= 0.000
|
|
GapD= 0.486 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=1.39D-03 MaxDP=5.60D-02 OVMax= 1.43D-01
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -79.2211752030981 Delta-E= -0.162610774259 Rises=F Damp=F
|
|
DIIS: error= 2.79D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -79.2211752030981 IErMin= 2 ErrMin= 2.79D-02
|
|
ErrMax= 2.79D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-02 BMatP= 2.76D-01
|
|
IDIUse=3 WtCom= 7.21D-01 WtEn= 2.79D-01
|
|
Coeff-Com: 0.232D+00 0.768D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: 0.167D+00 0.833D+00
|
|
Gap= 0.538 Goal= None Shift= 0.000
|
|
RMSDP=7.17D-04 MaxDP=2.50D-02 DE=-1.63D-01 OVMax= 6.80D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -79.2576538418200 Delta-E= -0.036478638722 Rises=F Damp=F
|
|
DIIS: error= 4.44D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -79.2576538418200 IErMin= 3 ErrMin= 4.44D-03
|
|
ErrMax= 4.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-03 BMatP= 4.09D-02
|
|
IDIUse=3 WtCom= 9.56D-01 WtEn= 4.44D-02
|
|
Coeff-Com: -0.276D-01 0.144D+00 0.884D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.264D-01 0.137D+00 0.889D+00
|
|
Gap= 0.517 Goal= None Shift= 0.000
|
|
RMSDP=1.25D-04 MaxDP=3.56D-03 DE=-3.65D-02 OVMax= 1.30D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -79.2599442742994 Delta-E= -0.002290432479 Rises=F Damp=F
|
|
DIIS: error= 8.28D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -79.2599442742994 IErMin= 4 ErrMin= 8.28D-04
|
|
ErrMax= 8.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-05 BMatP= 2.23D-03
|
|
IDIUse=3 WtCom= 9.92D-01 WtEn= 8.28D-03
|
|
Coeff-Com: 0.174D-02-0.349D-01-0.131D+00 0.116D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.173D-02-0.346D-01-0.129D+00 0.116D+01
|
|
Gap= 0.518 Goal= None Shift= 0.000
|
|
RMSDP=2.23D-05 MaxDP=8.52D-04 DE=-2.29D-03 OVMax= 3.63D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -79.2599935113286 Delta-E= -0.000049237029 Rises=F Damp=F
|
|
DIIS: error= 1.80D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -79.2599935113286 IErMin= 5 ErrMin= 1.80D-04
|
|
ErrMax= 1.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 2.01D-05
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.80D-03
|
|
Coeff-Com: 0.133D-02-0.524D-02-0.350D-01-0.166D+00 0.121D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.132D-02-0.523D-02-0.349D-01-0.166D+00 0.120D+01
|
|
Gap= 0.518 Goal= None Shift= 0.000
|
|
RMSDP=7.26D-06 MaxDP=1.35D-04 DE=-4.92D-05 OVMax= 1.05D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -79.2599967453908 Delta-E= -0.000003234062 Rises=F Damp=F
|
|
DIIS: error= 1.53D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -79.2599967453908 IErMin= 6 ErrMin= 1.53D-05
|
|
ErrMax= 1.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-09 BMatP= 1.20D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.161D-03 0.967D-03 0.637D-02 0.791D-02-0.172D+00 0.116D+01
|
|
Coeff: -0.161D-03 0.967D-03 0.637D-02 0.791D-02-0.172D+00 0.116D+01
|
|
Gap= 0.518 Goal= None Shift= 0.000
|
|
RMSDP=6.72D-07 MaxDP=2.03D-05 DE=-3.23D-06 OVMax= 8.45D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -79.2599967672000 Delta-E= -0.000000021809 Rises=F Damp=F
|
|
DIIS: error= 1.15D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -79.2599967672000 IErMin= 7 ErrMin= 1.15D-06
|
|
ErrMax= 1.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-10 BMatP= 9.01D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.173D-04-0.145D-03-0.983D-03 0.357D-03 0.236D-01-0.270D+00
|
|
Coeff-Com: 0.125D+01
|
|
Coeff: 0.173D-04-0.145D-03-0.983D-03 0.357D-03 0.236D-01-0.270D+00
|
|
Coeff: 0.125D+01
|
|
Gap= 0.518 Goal= None Shift= 0.000
|
|
RMSDP=1.39D-07 MaxDP=3.57D-06 DE=-2.18D-08 OVMax= 7.38D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -79.2599967675356 Delta-E= -0.000000000336 Rises=F Damp=F
|
|
DIIS: error= 1.74D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -79.2599967675356 IErMin= 8 ErrMin= 1.74D-07
|
|
ErrMax= 1.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-12 BMatP= 1.35D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.281D-05 0.268D-04 0.196D-03-0.343D-03-0.369D-02 0.551D-01
|
|
Coeff-Com: -0.313D+00 0.126D+01
|
|
Coeff: -0.281D-05 0.268D-04 0.196D-03-0.343D-03-0.369D-02 0.551D-01
|
|
Coeff: -0.313D+00 0.126D+01
|
|
Gap= 0.518 Goal= None Shift= 0.000
|
|
RMSDP=2.30D-08 MaxDP=6.57D-07 DE=-3.36D-10 OVMax= 8.04D-07
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -79.2599967675474 Delta-E= -0.000000000012 Rises=F Damp=F
|
|
DIIS: error= 3.93D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -79.2599967675474 IErMin= 9 ErrMin= 3.93D-08
|
|
ErrMax= 3.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-14 BMatP= 1.96D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.389D-06-0.434D-05-0.356D-04 0.880D-04 0.631D-03-0.109D-01
|
|
Coeff-Com: 0.668D-01-0.372D+00 0.132D+01
|
|
Coeff: 0.389D-06-0.434D-05-0.356D-04 0.880D-04 0.631D-03-0.109D-01
|
|
Coeff: 0.668D-01-0.372D+00 0.132D+01
|
|
Gap= 0.518 Goal= None Shift= 0.000
|
|
RMSDP=2.42D-09 MaxDP=1.01D-07 DE=-1.18D-11 OVMax= 2.74D-07
|
|
|
|
SCF Done: E(ROHF) = -79.2599967675 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.24D-08 -V/T= 2.0018
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 7.912056044878D+01 PE=-2.680200927319D+02 EE= 6.749731141261D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Thu Apr 4 21:08:40 2019, MaxMem= 13421772800 cpu: 114.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 12 NOp2=4 NOpUse= 12 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= 2.53D-02 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 1.98D-04
|
|
Largest core mixing into a valence orbital is 3.19D-05
|
|
Largest valence mixing into a core orbital is 1.98D-04
|
|
Largest core mixing into a valence orbital is 3.19D-05
|
|
Range of M.O.s used for correlation: 3 230
|
|
NBasis= 230 NAE= 9 NBE= 9 NFC= 2 NFV= 0
|
|
NROrb= 228 NOA= 7 NOB= 7 NVA= 221 NVB= 221
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.54949526D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.54949526D+02
|
|
|
|
Singles contribution to E2= -0.1439699378D-14
|
|
Leave Link 801 at Thu Apr 4 21:08:41 2019, MaxMem= 13421772800 cpu: 19.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 7 LenV= 13420157621
|
|
LASXX= 10162677 LTotXX= 10162677 LenRXX= 20477521
|
|
LTotAB= 10314844 MaxLAS= 19643568 LenRXY= 0
|
|
NonZer= 30640198 LenScr= 46530560 LnRSAI= 19643568
|
|
LnScr1= 29884416 LExtra= 0 Total= 116536065
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=1 Pass 1: I= 1 to 7.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 7 LenV= 13420157621
|
|
LASXX= 10162677 LTotXX= 10162677 LenRXX= 19853070
|
|
LTotAB= 9690393 MaxLAS= 19643568 LenRXY= 0
|
|
NonZer= 30015747 LenScr= 45416448 LnRSAI= 19643568
|
|
LnScr1= 29884416 LExtra= 0 Total= 114797502
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
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 = 0.1264017453D-01 E2= -0.3750467452D-01
|
|
alpha-beta T2 = 0.9070625137D-01 E2= -0.3002111731D+00
|
|
beta-beta T2 = 0.1264017453D-01 E2= -0.3750467452D-01
|
|
ANorm= 0.1056402670D+01
|
|
E2 = -0.3752205221D+00 EUMP2 = -0.79635217289634D+02
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.79259996768D+02 E(PMP2)= -0.79635217290D+02
|
|
Leave Link 804 at Thu Apr 4 21:08:49 2019, MaxMem= 13421772800 cpu: 200.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
Frozen-core window: NFC= 2 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=441323494.
|
|
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= 26565 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)= 0.36819621D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 8.5013387D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3671033784
|
|
E3= -0.28522997D-01 EROMP3= -0.79663740286D+02
|
|
E4(SDQ)= -0.22339932D-02 ROMP4(SDQ)= -0.79665974280D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.36692390 E(Corr)= -79.626920665
|
|
NORM(A)= 0.10536224D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 4.3160193D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3727311083
|
|
DE(Corr)= -0.39489409 E(CORR)= -79.654890861 Delta=-2.80D-02
|
|
NORM(A)= 0.10554673D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.6691664D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3908015584
|
|
DE(Corr)= -0.39659037 E(CORR)= -79.656587134 Delta=-1.70D-03
|
|
NORM(A)= 0.10624716D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.7823062D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4064441105
|
|
DE(Corr)= -0.40137599 E(CORR)= -79.661372760 Delta=-4.79D-03
|
|
NORM(A)= 0.10700421D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.0345455D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4066852242
|
|
DE(Corr)= -0.40604619 E(CORR)= -79.666042955 Delta=-4.67D-03
|
|
NORM(A)= 0.10702224D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 8.8422123D-03 conv= 1.00D-05.
|
|
RLE energy= -0.4059005972
|
|
DE(Corr)= -0.40611964 E(CORR)= -79.666116407 Delta=-7.35D-05
|
|
NORM(A)= 0.10698329D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 6.9656870D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4059023267
|
|
DE(Corr)= -0.40590094 E(CORR)= -79.665897712 Delta= 2.19D-04
|
|
NORM(A)= 0.10698359D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 2.3728457D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4059027532
|
|
DE(Corr)= -0.40590350 E(CORR)= -79.665900265 Delta=-2.55D-06
|
|
NORM(A)= 0.10698348D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 6.8363815D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4059024771
|
|
DE(Corr)= -0.40590247 E(CORR)= -79.665899243 Delta= 1.02D-06
|
|
NORM(A)= 0.10698346D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.6420515D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4059025141
|
|
DE(Corr)= -0.40590247 E(CORR)= -79.665899235 Delta= 7.56D-09
|
|
NORM(A)= 0.10698346D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 5.9286181D-06 conv= 1.00D-05.
|
|
RLE energy= -0.4059024954
|
|
DE(Corr)= -0.40590250 E(CORR)= -79.665899266 Delta=-3.15D-08
|
|
NORM(A)= 0.10698346D+01
|
|
CI/CC converged in 11 iterations to DelEn=-3.15D-08 Conv= 1.00D-07 ErrA1= 5.93D-06 Conv= 1.00D-05
|
|
Largest amplitude= 2.98D-02
|
|
Time for triples= 82738.61 seconds.
|
|
T4(CCSD)= -0.14369284D-01
|
|
T5(CCSD)= 0.34408046D-03
|
|
CCSD(T)= -0.79679924471D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Thu Apr 4 22:11:46 2019, MaxMem= 13421772800 cpu: 87255.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG)
|
|
Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (EG) (EG)
|
|
(A2U) (EU) (EU) (A1G) (A2U) (EG) (EG) (EU) (EU)
|
|
(EU) (EU) (A1G) (A2U) (EG) (EG) (A2U) (A1U) (EU)
|
|
(EU) (A1G) (EG) (EG) (A2G) (A1G) (A2U) (EU) (EU)
|
|
(EG) (EG) (A1G) (EG) (EG) (EG) (EG) (A2U) (EU)
|
|
(EU) (A2U) (EU) (EU) (A1G) (EU) (EU) (EG) (EG)
|
|
(A1G) (A2U) (EU) (EU) (EG) (EG) (A1U) (A2U) (A2G)
|
|
(EG) (EG) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1U)
|
|
(A1G) (EU) (EU) (EU) (EU) (A2U) (EG) (EG) (EU)
|
|
(EU) (A1G) (EG) (EG) (EU) (EU) (EG) (EG) (A2G)
|
|
(A2U) (EG) (EG) (EU) (EU) (A1G) (A2U) (EG) (EG)
|
|
(A1U) (A1G) (EG) (EG) (A2U) (A2U) (EU) (EU) (A2G)
|
|
(A1G) (EU) (EU) (A2U) (A1G) (EG) (EG) (EU) (EU)
|
|
(A1U) (EU) (EU) (EG) (EG) (EU) (EU) (A1G) (EG)
|
|
(EG) (EU) (EU) (A2U) (A2G) (EG) (EG) (A2U) (A1G)
|
|
(A2U) (A1G) (A1G) (EU) (EU) (EG) (EG) (EU) (EU)
|
|
(A1U) (EG) (EG) (A1G) (A2G) (EG) (EG) (A2U) (EU)
|
|
(EU) (A2U) (EU) (EU) (EU) (EU) (EG) (EG) (EG)
|
|
(EG) (A1U) (A1G) (EU) (EU) (A2G) (EU) (EU) (EG)
|
|
(EG) (A2U) (A1G) (EG) (EG) (A2U) (EU) (EU) (EG)
|
|
(EG) (A1G) (EU) (EU) (EG) (EG) (A1U) (A2U) (A1G)
|
|
(A2U) (EG) (EG) (EU) (EU) (EU) (EU) (A2G) (A1G)
|
|
(A1U) (A2U) (EG) (EG) (EG) (EG) (A2G) (A1G) (EU)
|
|
(EU) (A2U) (A1G) (EG) (EG) (EU) (EU) (A2U) (EU)
|
|
(EU) (EG) (EG) (A2U) (A1G)
|
|
The electronic state is 1-A1G.
|
|
Alpha occ. eigenvalues -- -11.21343 -11.21283 -1.01563 -0.84049 -0.59459
|
|
Alpha occ. eigenvalues -- -0.59459 -0.50955 -0.48567 -0.48567
|
|
Alpha virt. eigenvalues -- 0.03223 0.04230 0.04351 0.04351 0.06771
|
|
Alpha virt. eigenvalues -- 0.06771 0.10095 0.12034 0.12034 0.12396
|
|
Alpha virt. eigenvalues -- 0.14447 0.14447 0.14453 0.18235 0.22069
|
|
Alpha virt. eigenvalues -- 0.22069 0.24247 0.24247 0.27735 0.27735
|
|
Alpha virt. eigenvalues -- 0.29165 0.31167 0.32589 0.32589 0.32833
|
|
Alpha virt. eigenvalues -- 0.33260 0.36575 0.36575 0.37893 0.39522
|
|
Alpha virt. eigenvalues -- 0.39522 0.40466 0.41340 0.42678 0.44234
|
|
Alpha virt. eigenvalues -- 0.44234 0.44860 0.44860 0.45476 0.47198
|
|
Alpha virt. eigenvalues -- 0.47198 0.49627 0.49627 0.50403 0.51700
|
|
Alpha virt. eigenvalues -- 0.51700 0.53687 0.57032 0.57032 0.69801
|
|
Alpha virt. eigenvalues -- 0.78714 0.78714 0.78792 0.78792 0.81764
|
|
Alpha virt. eigenvalues -- 0.82446 0.85012 0.85012 0.86675 0.86675
|
|
Alpha virt. eigenvalues -- 0.87508 0.90692 0.92846 0.95446 0.95446
|
|
Alpha virt. eigenvalues -- 0.95738 0.97228 0.98541 0.98541 1.00765
|
|
Alpha virt. eigenvalues -- 1.00765 1.01391 1.04187 1.08679 1.08679
|
|
Alpha virt. eigenvalues -- 1.09992 1.09992 1.11045 1.14533 1.14533
|
|
Alpha virt. eigenvalues -- 1.14890 1.14890 1.17255 1.23865 1.23865
|
|
Alpha virt. eigenvalues -- 1.23930 1.23930 1.27506 1.27506 1.29009
|
|
Alpha virt. eigenvalues -- 1.31149 1.40410 1.40410 1.41303 1.41303
|
|
Alpha virt. eigenvalues -- 1.43578 1.51964 1.60410 1.60410 1.62102
|
|
Alpha virt. eigenvalues -- 1.63107 1.64563 1.64563 1.66987 1.70710
|
|
Alpha virt. eigenvalues -- 1.70717 1.70717 1.71550 1.73956 1.80289
|
|
Alpha virt. eigenvalues -- 1.80289 1.83727 1.85959 1.86196 1.86196
|
|
Alpha virt. eigenvalues -- 1.92758 1.92758 1.97605 2.01677 2.01677
|
|
Alpha virt. eigenvalues -- 2.06150 2.06150 2.18977 2.18977 2.20634
|
|
Alpha virt. eigenvalues -- 2.22671 2.22671 2.27117 2.27117 2.33957
|
|
Alpha virt. eigenvalues -- 2.36419 2.40048 2.40048 2.61821 2.84608
|
|
Alpha virt. eigenvalues -- 3.09704 3.13812 3.31145 3.34231 3.34231
|
|
Alpha virt. eigenvalues -- 3.38767 3.38767 3.52980 3.52980 3.57861
|
|
Alpha virt. eigenvalues -- 3.58411 3.58411 3.64928 3.69100 3.69610
|
|
Alpha virt. eigenvalues -- 3.69610 3.71997 3.76447 3.76447 3.79749
|
|
Alpha virt. eigenvalues -- 3.81439 3.81439 3.93774 3.93774 3.94717
|
|
Alpha virt. eigenvalues -- 3.94717 3.98089 3.98089 4.09043 4.11183
|
|
Alpha virt. eigenvalues -- 4.15541 4.15541 4.18395 4.18947 4.18947
|
|
Alpha virt. eigenvalues -- 4.21491 4.21491 4.45950 4.47276 4.51697
|
|
Alpha virt. eigenvalues -- 4.51697 4.60707 4.62048 4.62048 4.76192
|
|
Alpha virt. eigenvalues -- 4.76192 4.77218 4.81664 4.81664 4.83453
|
|
Alpha virt. eigenvalues -- 4.83453 4.87112 4.96705 4.97809 5.02152
|
|
Alpha virt. eigenvalues -- 5.08542 5.08542 5.14357 5.14357 5.29416
|
|
Alpha virt. eigenvalues -- 5.29416 5.34737 5.35707 5.43766 5.47385
|
|
Alpha virt. eigenvalues -- 5.48403 5.48403 5.64017 5.64017 5.75181
|
|
Alpha virt. eigenvalues -- 5.78360 5.88189 5.88189 5.93520 6.05341
|
|
Alpha virt. eigenvalues -- 6.16616 6.16616 6.24414 6.24414 6.24723
|
|
Alpha virt. eigenvalues -- 6.68268 6.68268 6.79698 6.79698 17.24316
|
|
Alpha virt. eigenvalues -- 17.85827
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A2U)--O (A1G)--O (A2U)--O (EU)--O
|
|
Eigenvalues -- -11.21343 -11.21283 -1.01563 -0.84049 -0.59459
|
|
1 1 C 1S 0.69220 0.69230 -0.13272 -0.11516 0.00000
|
|
2 2S -0.00322 -0.00379 0.32865 0.29034 0.00000
|
|
3 3S 0.02984 0.02952 0.06901 0.06099 0.00000
|
|
4 4S 0.00240 -0.00631 0.09828 0.14748 0.00000
|
|
5 5S 0.00079 -0.00242 -0.00776 -0.03785 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.16593
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.00015 0.00014 -0.03022 0.06812 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.22247
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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32 12D-2 0.00000 0.00000 0.00000 0.00000 -0.02057
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34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00255
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39 13F-3 -0.00058 -0.00043 -0.00328 -0.00352 0.00000
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40 14F 0 0.00134 0.00014 0.00140 0.00046 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 -0.00266
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00050 0.00137 0.00323 -0.00214 0.00000
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47 2 C 1S 0.69220 -0.69230 -0.13272 0.11516 0.00000
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48 2S -0.00322 0.00379 0.32865 -0.29034 0.00000
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49 3S 0.02984 -0.02952 0.06901 -0.06099 0.00000
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50 4S 0.00240 0.00631 0.09828 -0.14748 0.00000
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51 5S 0.00079 0.00242 -0.00776 0.03785 0.00000
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52 6PX 0.00000 0.00000 0.00000 0.00000 0.16593
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53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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54 6PZ 0.00015 0.00014 0.03022 0.06812 0.00000
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55 7PX 0.00000 0.00000 0.00000 0.00000 0.22247
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56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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57 7PZ 0.00118 0.00027 0.03691 0.09003 0.00000
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58 8PX 0.00000 0.00000 0.00000 0.00000 0.15874
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59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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60 8PZ 0.00004 0.00144 0.01135 0.05727 0.00000
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61 9PX 0.00000 0.00000 0.00000 0.00000 0.00677
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62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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63 9PZ 0.00006 0.00086 0.00023 0.01192 0.00000
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64 10D 0 0.00001 0.00012 0.00416 0.00669 0.00000
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65 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00330
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66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00936
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69 11D 0 -0.00105 -0.00154 0.01040 0.01506 0.00000
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70 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00651
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71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 11D-2 0.00000 0.00000 0.00000 0.00000 0.02406
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74 12D 0 -0.00033 0.00030 0.00292 0.00797 0.00000
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75 12D+1 0.00000 0.00000 0.00000 0.00000 -0.02071
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76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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78 12D-2 0.00000 0.00000 0.00000 0.00000 0.02057
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79 13F 0 0.00025 -0.00068 0.00617 -0.00368 0.00000
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80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00255
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82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 13F-2 0.00000 0.00000 0.00000 0.00000 -0.00129
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84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 13F-3 0.00058 -0.00043 0.00328 -0.00352 0.00000
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86 14F 0 -0.00134 0.00014 -0.00140 0.00046 0.00000
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87 14F+1 0.00000 0.00000 0.00000 0.00000 -0.00223
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88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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90 14F-2 0.00000 0.00000 0.00000 0.00000 -0.00266
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91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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92 14F-3 -0.00050 0.00137 -0.00323 -0.00214 0.00000
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93 3 H 1S 0.00011 0.00008 0.05172 0.07135 0.00000
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94 2S 0.00093 0.00220 0.06740 0.08349 0.00000
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95 3S -0.00127 0.00016 0.00945 -0.00038 0.00000
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96 4S -0.00009 -0.00026 0.00036 -0.00302 0.00000
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97 5PX 0.00000 0.00000 0.00000 0.00000 0.00334
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98 5PY 0.00019 0.00018 -0.00495 -0.00703 0.00000
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99 5PZ 0.00008 0.00009 -0.00250 -0.00163 0.00000
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100 6PX 0.00000 0.00000 0.00000 0.00000 0.00952
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101 6PY 0.00004 0.00026 -0.00143 -0.00232 0.00000
|
|
102 6PZ 0.00057 -0.00069 -0.00431 0.00204 0.00000
|
|
103 7PX 0.00000 0.00000 0.00000 0.00000 0.00204
|
|
104 7PY 0.00037 0.00025 0.00517 0.00760 0.00000
|
|
105 7PZ 0.00045 -0.00003 0.00137 0.00454 0.00000
|
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106 8D 0 -0.00003 0.00014 0.00034 -0.00071 0.00000
|
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00080
|
|
108 8D-1 -0.00020 -0.00006 0.00106 0.00048 0.00000
|
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109 8D+2 0.00011 0.00017 -0.00068 -0.00118 0.00000
|
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110 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00137
|
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111 9D 0 -0.00018 0.00038 0.00190 0.00051 0.00000
|
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112 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00048
|
|
113 9D-1 -0.00014 -0.00012 -0.00162 -0.00217 0.00000
|
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114 9D+2 0.00011 0.00019 0.00342 0.00259 0.00000
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00131
|
|
116 4 H 1S 0.00011 0.00008 0.05172 0.07135 -0.09392
|
|
117 2S 0.00093 0.00220 0.06740 0.08349 -0.11691
|
|
118 3S -0.00127 0.00016 0.00945 -0.00038 0.03786
|
|
119 4S -0.00009 -0.00026 0.00036 -0.00302 0.00472
|
|
120 5PX -0.00016 -0.00015 0.00429 0.00609 -0.00516
|
|
121 5PY -0.00009 -0.00009 0.00248 0.00352 -0.00491
|
|
122 5PZ 0.00008 0.00009 -0.00250 -0.00163 0.00447
|
|
123 6PX -0.00003 -0.00022 0.00124 0.00201 0.00381
|
|
124 6PY -0.00002 -0.00013 0.00071 0.00116 -0.00330
|
|
125 6PZ 0.00057 -0.00069 -0.00431 0.00204 0.00164
|
|
126 7PX -0.00032 -0.00022 -0.00448 -0.00658 0.01762
|
|
127 7PY -0.00018 -0.00013 -0.00258 -0.00380 0.00900
|
|
128 7PZ 0.00045 -0.00003 0.00137 0.00454 -0.00065
|
|
129 8D 0 -0.00003 0.00014 0.00034 -0.00071 -0.00003
|
|
130 8D+1 0.00017 0.00005 -0.00092 -0.00041 0.00123
|
|
131 8D-1 0.00010 0.00003 -0.00053 -0.00024 0.00117
|
|
132 8D+2 -0.00006 -0.00008 0.00034 0.00059 0.00009
|
|
133 8D-2 -0.00010 -0.00015 0.00059 0.00102 -0.00121
|
|
134 9D 0 -0.00018 0.00038 0.00190 0.00051 -0.00139
|
|
135 9D+1 0.00012 0.00010 0.00141 0.00188 -0.00123
|
|
136 9D-1 0.00007 0.00006 0.00081 0.00109 -0.00044
|
|
137 9D+2 -0.00006 -0.00009 -0.00171 -0.00130 0.00133
|
|
138 9D-2 -0.00010 -0.00016 -0.00297 -0.00224 0.00100
|
|
139 5 H 1S 0.00011 0.00008 0.05172 0.07135 0.09392
|
|
140 2S 0.00093 0.00220 0.06740 0.08349 0.11691
|
|
141 3S -0.00127 0.00016 0.00945 -0.00038 -0.03786
|
|
142 4S -0.00009 -0.00026 0.00036 -0.00302 -0.00472
|
|
143 5PX 0.00016 0.00015 -0.00429 -0.00609 -0.00516
|
|
144 5PY -0.00009 -0.00009 0.00248 0.00352 0.00491
|
|
145 5PZ 0.00008 0.00009 -0.00250 -0.00163 -0.00447
|
|
146 6PX 0.00003 0.00022 -0.00124 -0.00201 0.00381
|
|
147 6PY -0.00002 -0.00013 0.00071 0.00116 0.00330
|
|
148 6PZ 0.00057 -0.00069 -0.00431 0.00204 -0.00164
|
|
149 7PX 0.00032 0.00022 0.00448 0.00658 0.01762
|
|
150 7PY -0.00018 -0.00013 -0.00258 -0.00380 -0.00900
|
|
151 7PZ 0.00045 -0.00003 0.00137 0.00454 0.00065
|
|
152 8D 0 -0.00003 0.00014 0.00034 -0.00071 0.00003
|
|
153 8D+1 -0.00017 -0.00005 0.00092 0.00041 0.00123
|
|
154 8D-1 0.00010 0.00003 -0.00053 -0.00024 -0.00117
|
|
155 8D+2 -0.00006 -0.00008 0.00034 0.00059 -0.00009
|
|
156 8D-2 0.00010 0.00015 -0.00059 -0.00102 -0.00121
|
|
157 9D 0 -0.00018 0.00038 0.00190 0.00051 0.00139
|
|
158 9D+1 -0.00012 -0.00010 -0.00141 -0.00188 -0.00123
|
|
159 9D-1 0.00007 0.00006 0.00081 0.00109 0.00044
|
|
160 9D+2 -0.00006 -0.00009 -0.00171 -0.00130 -0.00133
|
|
161 9D-2 0.00010 0.00016 0.00297 0.00224 0.00100
|
|
162 6 H 1S 0.00011 -0.00008 0.05172 -0.07135 0.00000
|
|
163 2S 0.00093 -0.00220 0.06740 -0.08349 0.00000
|
|
164 3S -0.00127 -0.00016 0.00945 0.00038 0.00000
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|
165 4S -0.00009 0.00026 0.00036 0.00302 0.00000
|
|
166 5PX 0.00000 0.00000 0.00000 0.00000 0.00334
|
|
167 5PY -0.00019 0.00018 0.00495 -0.00703 0.00000
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|
168 5PZ -0.00008 0.00009 0.00250 -0.00163 0.00000
|
|
169 6PX 0.00000 0.00000 0.00000 0.00000 0.00952
|
|
170 6PY -0.00004 0.00026 0.00143 -0.00232 0.00000
|
|
171 6PZ -0.00057 -0.00069 0.00431 0.00204 0.00000
|
|
172 7PX 0.00000 0.00000 0.00000 0.00000 0.00204
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|
173 7PY -0.00037 0.00025 -0.00517 0.00760 0.00000
|
|
174 7PZ -0.00045 -0.00003 -0.00137 0.00454 0.00000
|
|
175 8D 0 -0.00003 -0.00014 0.00034 0.00071 0.00000
|
|
176 8D+1 0.00000 0.00000 0.00000 0.00000 0.00080
|
|
177 8D-1 -0.00020 0.00006 0.00106 -0.00048 0.00000
|
|
178 8D+2 0.00011 -0.00017 -0.00068 0.00118 0.00000
|
|
179 8D-2 0.00000 0.00000 0.00000 0.00000 0.00137
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180 9D 0 -0.00018 -0.00038 0.00190 -0.00051 0.00000
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|
181 9D+1 0.00000 0.00000 0.00000 0.00000 0.00048
|
|
182 9D-1 -0.00014 0.00012 -0.00162 0.00217 0.00000
|
|
183 9D+2 0.00011 -0.00019 0.00342 -0.00259 0.00000
|
|
184 9D-2 0.00000 0.00000 0.00000 0.00000 0.00131
|
|
185 7 H 1S 0.00011 -0.00008 0.05172 -0.07135 -0.09392
|
|
186 2S 0.00093 -0.00220 0.06740 -0.08349 -0.11691
|
|
187 3S -0.00127 -0.00016 0.00945 0.00038 0.03786
|
|
188 4S -0.00009 0.00026 0.00036 0.00302 0.00472
|
|
189 5PX -0.00016 0.00015 0.00429 -0.00609 -0.00516
|
|
190 5PY 0.00009 -0.00009 -0.00248 0.00352 0.00491
|
|
191 5PZ -0.00008 0.00009 0.00250 -0.00163 -0.00447
|
|
192 6PX -0.00003 0.00022 0.00124 -0.00201 0.00381
|
|
193 6PY 0.00002 -0.00013 -0.00071 0.00116 0.00330
|
|
194 6PZ -0.00057 -0.00069 0.00431 0.00204 -0.00164
|
|
195 7PX -0.00032 0.00022 -0.00448 0.00658 0.01762
|
|
196 7PY 0.00018 -0.00013 0.00258 -0.00380 -0.00900
|
|
197 7PZ -0.00045 -0.00003 -0.00137 0.00454 0.00065
|
|
198 8D 0 -0.00003 -0.00014 0.00034 0.00071 -0.00003
|
|
199 8D+1 -0.00017 0.00005 0.00092 -0.00041 -0.00123
|
|
200 8D-1 0.00010 -0.00003 -0.00053 0.00024 0.00117
|
|
201 8D+2 -0.00006 0.00008 0.00034 -0.00059 0.00009
|
|
202 8D-2 0.00010 -0.00015 -0.00059 0.00102 0.00121
|
|
203 9D 0 -0.00018 -0.00038 0.00190 -0.00051 -0.00139
|
|
204 9D+1 -0.00012 0.00010 -0.00141 0.00188 0.00123
|
|
205 9D-1 0.00007 -0.00006 0.00081 -0.00109 -0.00044
|
|
206 9D+2 -0.00006 0.00009 -0.00171 0.00130 0.00133
|
|
207 9D-2 0.00010 -0.00016 0.00297 -0.00224 -0.00100
|
|
208 8 H 1S 0.00011 -0.00008 0.05172 -0.07135 0.09392
|
|
209 2S 0.00093 -0.00220 0.06740 -0.08349 0.11691
|
|
210 3S -0.00127 -0.00016 0.00945 0.00038 -0.03786
|
|
211 4S -0.00009 0.00026 0.00036 0.00302 -0.00472
|
|
212 5PX 0.00016 -0.00015 -0.00429 0.00609 -0.00516
|
|
213 5PY 0.00009 -0.00009 -0.00248 0.00352 -0.00491
|
|
214 5PZ -0.00008 0.00009 0.00250 -0.00163 0.00447
|
|
215 6PX 0.00003 -0.00022 -0.00124 0.00201 0.00381
|
|
216 6PY 0.00002 -0.00013 -0.00071 0.00116 -0.00330
|
|
217 6PZ -0.00057 -0.00069 0.00431 0.00204 0.00164
|
|
218 7PX 0.00032 -0.00022 0.00448 -0.00658 0.01762
|
|
219 7PY 0.00018 -0.00013 0.00258 -0.00380 0.00900
|
|
220 7PZ -0.00045 -0.00003 -0.00137 0.00454 -0.00065
|
|
221 8D 0 -0.00003 -0.00014 0.00034 0.00071 0.00003
|
|
222 8D+1 0.00017 -0.00005 -0.00092 0.00041 -0.00123
|
|
223 8D-1 0.00010 -0.00003 -0.00053 0.00024 -0.00117
|
|
224 8D+2 -0.00006 0.00008 0.00034 -0.00059 -0.00009
|
|
225 8D-2 -0.00010 0.00015 0.00059 -0.00102 0.00121
|
|
226 9D 0 -0.00018 -0.00038 0.00190 -0.00051 0.00139
|
|
227 9D+1 0.00012 -0.00010 0.00141 -0.00188 0.00123
|
|
228 9D-1 0.00007 -0.00006 0.00081 -0.00109 0.00044
|
|
229 9D+2 -0.00006 0.00009 -0.00171 0.00130 -0.00133
|
|
230 9D-2 -0.00010 0.00016 -0.00297 0.00224 -0.00100
|
|
6 7 8 9 10
|
|
(EU)--O (A1G)--O (EG)--O (EG)--O (A1G)--V
|
|
Eigenvalues -- -0.59459 -0.50955 -0.48567 -0.48567 0.03223
|
|
1 1 C 1S 0.00000 0.01557 0.00000 0.00000 -0.01502
|
|
2 2S 0.00000 -0.04265 0.00000 0.00000 0.04008
|
|
3 3S 0.00000 -0.00947 0.00000 0.00000 -0.00769
|
|
4 4S 0.00000 0.14725 0.00000 0.00000 2.14590
|
|
5 5S 0.00000 0.01392 0.00000 0.00000 2.62207
|
|
6 6PX 0.00000 0.00000 0.16493 0.00000 0.00000
|
|
7 6PY 0.16593 0.00000 0.00000 0.16493 0.00000
|
|
8 6PZ 0.00000 0.21589 0.00000 0.00000 0.01905
|
|
9 7PX 0.00000 0.00000 0.22350 0.00000 0.00000
|
|
10 7PY 0.22247 0.00000 0.00000 0.22350 0.00000
|
|
11 7PZ 0.00000 0.27756 0.00000 0.00000 0.12203
|
|
12 8PX 0.00000 0.00000 0.22056 0.00000 0.00000
|
|
13 8PY 0.15874 0.00000 0.00000 0.22056 0.00000
|
|
14 8PZ 0.00000 0.17579 0.00000 0.00000 0.33702
|
|
15 9PX 0.00000 0.00000 0.01020 0.00000 0.00000
|
|
16 9PY 0.00677 0.00000 0.00000 0.01020 0.00000
|
|
17 9PZ 0.00000 0.01329 0.00000 0.00000 0.19177
|
|
18 10D 0 0.00000 -0.01588 0.00000 0.00000 -0.00217
|
|
19 10D+1 0.00000 0.00000 0.01350 0.00000 0.00000
|
|
20 10D-1 0.00330 0.00000 0.00000 0.01350 0.00000
|
|
21 10D+2 -0.00936 0.00000 0.00000 -0.01200 0.00000
|
|
22 10D-2 0.00000 0.00000 -0.01200 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.04427 0.00000 0.00000 -0.04872
|
|
24 11D+1 0.00000 0.00000 0.03456 0.00000 0.00000
|
|
25 11D-1 0.00651 0.00000 0.00000 0.03456 0.00000
|
|
26 11D+2 -0.02406 0.00000 0.00000 -0.03374 0.00000
|
|
27 11D-2 0.00000 0.00000 -0.03374 0.00000 0.00000
|
|
28 12D 0 0.00000 -0.01758 0.00000 0.00000 -0.11713
|
|
29 12D+1 0.00000 0.00000 -0.00957 0.00000 0.00000
|
|
30 12D-1 0.02071 0.00000 0.00000 -0.00957 0.00000
|
|
31 12D+2 -0.02057 0.00000 0.00000 -0.03120 0.00000
|
|
32 12D-2 0.00000 0.00000 -0.03120 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00539 0.00000 0.00000 -0.00463
|
|
34 13F+1 0.00000 0.00000 -0.00212 0.00000 0.00000
|
|
35 13F-1 0.00255 0.00000 0.00000 -0.00212 0.00000
|
|
36 13F+2 -0.00129 0.00000 0.00000 -0.00133 0.00000
|
|
37 13F-2 0.00000 0.00000 -0.00133 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.00109 0.00000 0.00000 -0.00663
|
|
40 14F 0 0.00000 -0.00269 0.00000 0.00000 -0.04121
|
|
41 14F+1 0.00000 0.00000 -0.00313 0.00000 0.00000
|
|
42 14F-1 -0.00223 0.00000 0.00000 -0.00313 0.00000
|
|
43 14F+2 -0.00266 0.00000 0.00000 -0.00626 0.00000
|
|
44 14F-2 0.00000 0.00000 -0.00626 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 -0.01569 0.00000 0.00000 -0.03648
|
|
47 2 C 1S 0.00000 0.01557 0.00000 0.00000 -0.01502
|
|
48 2S 0.00000 -0.04265 0.00000 0.00000 0.04008
|
|
49 3S 0.00000 -0.00947 0.00000 0.00000 -0.00769
|
|
50 4S 0.00000 0.14725 0.00000 0.00000 2.14590
|
|
51 5S 0.00000 0.01392 0.00000 0.00000 2.62207
|
|
52 6PX 0.00000 0.00000 -0.16493 0.00000 0.00000
|
|
53 6PY 0.16593 0.00000 0.00000 -0.16493 0.00000
|
|
54 6PZ 0.00000 -0.21589 0.00000 0.00000 -0.01905
|
|
55 7PX 0.00000 0.00000 -0.22350 0.00000 0.00000
|
|
56 7PY 0.22247 0.00000 0.00000 -0.22350 0.00000
|
|
57 7PZ 0.00000 -0.27756 0.00000 0.00000 -0.12203
|
|
58 8PX 0.00000 0.00000 -0.22056 0.00000 0.00000
|
|
59 8PY 0.15874 0.00000 0.00000 -0.22056 0.00000
|
|
60 8PZ 0.00000 -0.17579 0.00000 0.00000 -0.33702
|
|
61 9PX 0.00000 0.00000 -0.01020 0.00000 0.00000
|
|
62 9PY 0.00677 0.00000 0.00000 -0.01020 0.00000
|
|
63 9PZ 0.00000 -0.01329 0.00000 0.00000 -0.19177
|
|
64 10D 0 0.00000 -0.01588 0.00000 0.00000 -0.00217
|
|
65 10D+1 0.00000 0.00000 0.01350 0.00000 0.00000
|
|
66 10D-1 -0.00330 0.00000 0.00000 0.01350 0.00000
|
|
67 10D+2 0.00936 0.00000 0.00000 -0.01200 0.00000
|
|
68 10D-2 0.00000 0.00000 -0.01200 0.00000 0.00000
|
|
69 11D 0 0.00000 -0.04427 0.00000 0.00000 -0.04872
|
|
70 11D+1 0.00000 0.00000 0.03456 0.00000 0.00000
|
|
71 11D-1 -0.00651 0.00000 0.00000 0.03456 0.00000
|
|
72 11D+2 0.02406 0.00000 0.00000 -0.03374 0.00000
|
|
73 11D-2 0.00000 0.00000 -0.03374 0.00000 0.00000
|
|
74 12D 0 0.00000 -0.01758 0.00000 0.00000 -0.11713
|
|
75 12D+1 0.00000 0.00000 -0.00957 0.00000 0.00000
|
|
76 12D-1 -0.02071 0.00000 0.00000 -0.00957 0.00000
|
|
77 12D+2 0.02057 0.00000 0.00000 -0.03120 0.00000
|
|
78 12D-2 0.00000 0.00000 -0.03120 0.00000 0.00000
|
|
79 13F 0 0.00000 -0.00539 0.00000 0.00000 0.00463
|
|
80 13F+1 0.00000 0.00000 0.00212 0.00000 0.00000
|
|
81 13F-1 0.00255 0.00000 0.00000 0.00212 0.00000
|
|
82 13F+2 -0.00129 0.00000 0.00000 0.00133 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00133 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00109 0.00000 0.00000 0.00663
|
|
86 14F 0 0.00000 0.00269 0.00000 0.00000 0.04121
|
|
87 14F+1 0.00000 0.00000 0.00313 0.00000 0.00000
|
|
88 14F-1 -0.00223 0.00000 0.00000 0.00313 0.00000
|
|
89 14F+2 -0.00266 0.00000 0.00000 0.00626 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00626 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.01569 0.00000 0.00000 0.03648
|
|
93 3 H 1S 0.10845 0.04971 0.00000 0.12578 0.00649
|
|
94 2S 0.13500 0.04339 0.00000 0.15253 -0.17937
|
|
95 3S -0.04371 -0.00061 0.00000 -0.01283 -1.02730
|
|
96 4S -0.00545 -0.00071 0.00000 -0.00087 -0.66682
|
|
97 5PX 0.00000 0.00000 0.00337 0.00000 0.00000
|
|
98 5PY -0.00799 -0.00513 0.00000 -0.00833 -0.00204
|
|
99 5PZ -0.00516 0.00251 0.00000 -0.00410 -0.00018
|
|
100 6PX 0.00000 0.00000 0.01025 0.00000 0.00000
|
|
101 6PY 0.00190 -0.00287 0.00000 0.00640 0.06804
|
|
102 6PZ -0.00189 0.01622 0.00000 -0.00069 0.02963
|
|
103 7PX 0.00000 0.00000 0.01308 0.00000 0.00000
|
|
104 7PY 0.02282 0.00770 0.00000 0.01817 0.18616
|
|
105 7PZ 0.00075 0.00158 0.00000 0.01956 0.14415
|
|
106 8D 0 0.00004 -0.00230 0.00000 -0.00049 0.00156
|
|
107 8D+1 0.00000 0.00000 -0.00036 0.00000 0.00000
|
|
108 8D-1 0.00191 -0.00138 0.00000 0.00124 -0.00229
|
|
109 8D+2 -0.00115 -0.00143 0.00000 -0.00119 0.00313
|
|
110 8D-2 0.00000 0.00000 -0.00140 0.00000 0.00000
|
|
111 9D 0 0.00161 -0.00280 0.00000 0.00109 0.00217
|
|
112 9D+1 0.00000 0.00000 -0.00022 0.00000 0.00000
|
|
113 9D-1 -0.00148 -0.00243 0.00000 -0.00136 -0.01227
|
|
114 9D+2 0.00176 -0.00033 0.00000 0.00191 0.00158
|
|
115 9D-2 0.00000 0.00000 -0.00185 0.00000 0.00000
|
|
116 4 H 1S -0.05422 0.04971 -0.10893 -0.06289 0.00649
|
|
117 2S -0.06750 0.04339 -0.13210 -0.07627 -0.17937
|
|
118 3S 0.02186 -0.00061 0.01111 0.00642 -1.02730
|
|
119 4S 0.00272 -0.00071 0.00075 0.00043 -0.66682
|
|
120 5PX -0.00491 0.00444 -0.00541 -0.00507 0.00177
|
|
121 5PY 0.00051 0.00257 -0.00507 0.00045 0.00102
|
|
122 5PZ 0.00258 0.00251 0.00355 0.00205 -0.00018
|
|
123 6PX -0.00330 0.00249 0.00736 -0.00167 -0.05892
|
|
124 6PY 0.00762 0.00144 -0.00167 0.00929 -0.03402
|
|
125 6PZ 0.00094 0.01622 0.00060 0.00035 0.02963
|
|
126 7PX 0.00900 -0.00667 0.01690 0.00220 -0.16122
|
|
127 7PY 0.00724 -0.00385 0.00220 0.01435 -0.09308
|
|
128 7PZ -0.00038 0.00158 -0.01694 -0.00978 0.14415
|
|
129 8D 0 -0.00002 -0.00230 0.00042 0.00024 0.00156
|
|
130 8D+1 0.00117 0.00119 0.00084 0.00069 0.00199
|
|
131 8D-1 -0.00012 0.00069 0.00069 0.00004 0.00115
|
|
132 8D+2 -0.00132 0.00071 0.00009 -0.00135 -0.00157
|
|
133 8D-2 0.00009 0.00124 -0.00124 0.00009 -0.00271
|
|
134 9D 0 -0.00080 -0.00280 -0.00095 -0.00055 0.00217
|
|
135 9D+1 -0.00044 0.00211 -0.00107 -0.00049 0.01062
|
|
136 9D-1 -0.00073 0.00122 -0.00049 -0.00050 0.00613
|
|
137 9D+2 -0.00054 0.00016 0.00163 -0.00091 -0.00079
|
|
138 9D-2 0.00133 0.00029 0.00097 0.00163 -0.00137
|
|
139 5 H 1S -0.05422 0.04971 0.10893 -0.06289 0.00649
|
|
140 2S -0.06750 0.04339 0.13210 -0.07627 -0.17937
|
|
141 3S 0.02186 -0.00061 -0.01111 0.00642 -1.02730
|
|
142 4S 0.00272 -0.00071 -0.00075 0.00043 -0.66682
|
|
143 5PX 0.00491 -0.00444 -0.00541 0.00507 -0.00177
|
|
144 5PY 0.00051 0.00257 0.00507 0.00045 0.00102
|
|
145 5PZ 0.00258 0.00251 -0.00355 0.00205 -0.00018
|
|
146 6PX 0.00330 -0.00249 0.00736 0.00167 0.05892
|
|
147 6PY 0.00762 0.00144 0.00167 0.00929 -0.03402
|
|
148 6PZ 0.00094 0.01622 -0.00060 0.00035 0.02963
|
|
149 7PX -0.00900 0.00667 0.01690 -0.00220 0.16122
|
|
150 7PY 0.00724 -0.00385 -0.00220 0.01435 -0.09308
|
|
151 7PZ -0.00038 0.00158 0.01694 -0.00978 0.14415
|
|
152 8D 0 -0.00002 -0.00230 -0.00042 0.00024 0.00156
|
|
153 8D+1 -0.00117 -0.00119 0.00084 -0.00069 -0.00199
|
|
154 8D-1 -0.00012 0.00069 -0.00069 0.00004 0.00115
|
|
155 8D+2 -0.00132 0.00071 -0.00009 -0.00135 -0.00157
|
|
156 8D-2 -0.00009 -0.00124 -0.00124 -0.00009 0.00271
|
|
157 9D 0 -0.00080 -0.00280 0.00095 -0.00055 0.00217
|
|
158 9D+1 0.00044 -0.00211 -0.00107 0.00049 -0.01062
|
|
159 9D-1 -0.00073 0.00122 0.00049 -0.00050 0.00613
|
|
160 9D+2 -0.00054 0.00016 -0.00163 -0.00091 -0.00079
|
|
161 9D-2 -0.00133 -0.00029 0.00097 -0.00163 0.00137
|
|
162 6 H 1S -0.10845 0.04971 0.00000 0.12578 0.00649
|
|
163 2S -0.13500 0.04339 0.00000 0.15253 -0.17937
|
|
164 3S 0.04371 -0.00061 0.00000 -0.01283 -1.02730
|
|
165 4S 0.00545 -0.00071 0.00000 -0.00087 -0.66682
|
|
166 5PX 0.00000 0.00000 -0.00337 0.00000 0.00000
|
|
167 5PY -0.00799 0.00513 0.00000 0.00833 0.00204
|
|
168 5PZ -0.00516 -0.00251 0.00000 0.00410 0.00018
|
|
169 6PX 0.00000 0.00000 -0.01025 0.00000 0.00000
|
|
170 6PY 0.00190 0.00287 0.00000 -0.00640 -0.06804
|
|
171 6PZ -0.00189 -0.01622 0.00000 0.00069 -0.02963
|
|
172 7PX 0.00000 0.00000 -0.01308 0.00000 0.00000
|
|
173 7PY 0.02282 -0.00770 0.00000 -0.01817 -0.18616
|
|
174 7PZ 0.00075 -0.00158 0.00000 -0.01956 -0.14415
|
|
175 8D 0 -0.00004 -0.00230 0.00000 -0.00049 0.00156
|
|
176 8D+1 0.00000 0.00000 -0.00036 0.00000 0.00000
|
|
177 8D-1 -0.00191 -0.00138 0.00000 0.00124 -0.00229
|
|
178 8D+2 0.00115 -0.00143 0.00000 -0.00119 0.00313
|
|
179 8D-2 0.00000 0.00000 -0.00140 0.00000 0.00000
|
|
180 9D 0 -0.00161 -0.00280 0.00000 0.00109 0.00217
|
|
181 9D+1 0.00000 0.00000 -0.00022 0.00000 0.00000
|
|
182 9D-1 0.00148 -0.00243 0.00000 -0.00136 -0.01227
|
|
183 9D+2 -0.00176 -0.00033 0.00000 0.00191 0.00158
|
|
184 9D-2 0.00000 0.00000 -0.00185 0.00000 0.00000
|
|
185 7 H 1S 0.05422 0.04971 0.10893 -0.06289 0.00649
|
|
186 2S 0.06750 0.04339 0.13210 -0.07627 -0.17937
|
|
187 3S -0.02186 -0.00061 -0.01111 0.00642 -1.02730
|
|
188 4S -0.00272 -0.00071 -0.00075 0.00043 -0.66682
|
|
189 5PX 0.00491 0.00444 0.00541 -0.00507 0.00177
|
|
190 5PY 0.00051 -0.00257 -0.00507 -0.00045 -0.00102
|
|
191 5PZ 0.00258 -0.00251 0.00355 -0.00205 0.00018
|
|
192 6PX 0.00330 0.00249 -0.00736 -0.00167 -0.05892
|
|
193 6PY 0.00762 -0.00144 -0.00167 -0.00929 0.03402
|
|
194 6PZ 0.00094 -0.01622 0.00060 -0.00035 -0.02963
|
|
195 7PX -0.00900 -0.00667 -0.01690 0.00220 -0.16122
|
|
196 7PY 0.00724 0.00385 0.00220 -0.01435 0.09308
|
|
197 7PZ -0.00038 -0.00158 -0.01694 0.00978 -0.14415
|
|
198 8D 0 0.00002 -0.00230 -0.00042 0.00024 0.00156
|
|
199 8D+1 0.00117 -0.00119 0.00084 -0.00069 -0.00199
|
|
200 8D-1 0.00012 0.00069 -0.00069 0.00004 0.00115
|
|
201 8D+2 0.00132 0.00071 -0.00009 -0.00135 -0.00157
|
|
202 8D-2 0.00009 -0.00124 -0.00124 -0.00009 0.00271
|
|
203 9D 0 0.00080 -0.00280 0.00095 -0.00055 0.00217
|
|
204 9D+1 -0.00044 -0.00211 -0.00107 0.00049 -0.01062
|
|
205 9D-1 0.00073 0.00122 0.00049 -0.00050 0.00613
|
|
206 9D+2 0.00054 0.00016 -0.00163 -0.00091 -0.00079
|
|
207 9D-2 0.00133 -0.00029 0.00097 -0.00163 0.00137
|
|
208 8 H 1S 0.05422 0.04971 -0.10893 -0.06289 0.00649
|
|
209 2S 0.06750 0.04339 -0.13210 -0.07627 -0.17937
|
|
210 3S -0.02186 -0.00061 0.01111 0.00642 -1.02730
|
|
211 4S -0.00272 -0.00071 0.00075 0.00043 -0.66682
|
|
212 5PX -0.00491 -0.00444 0.00541 0.00507 -0.00177
|
|
213 5PY 0.00051 -0.00257 0.00507 -0.00045 -0.00102
|
|
214 5PZ 0.00258 -0.00251 -0.00355 -0.00205 0.00018
|
|
215 6PX -0.00330 -0.00249 -0.00736 0.00167 0.05892
|
|
216 6PY 0.00762 -0.00144 0.00167 -0.00929 0.03402
|
|
217 6PZ 0.00094 -0.01622 -0.00060 -0.00035 -0.02963
|
|
218 7PX 0.00900 0.00667 -0.01690 -0.00220 0.16122
|
|
219 7PY 0.00724 0.00385 -0.00220 -0.01435 0.09308
|
|
220 7PZ -0.00038 -0.00158 0.01694 0.00978 -0.14415
|
|
221 8D 0 0.00002 -0.00230 0.00042 0.00024 0.00156
|
|
222 8D+1 -0.00117 0.00119 0.00084 0.00069 0.00199
|
|
223 8D-1 0.00012 0.00069 0.00069 0.00004 0.00115
|
|
224 8D+2 0.00132 0.00071 0.00009 -0.00135 -0.00157
|
|
225 8D-2 -0.00009 0.00124 -0.00124 0.00009 -0.00271
|
|
226 9D 0 0.00080 -0.00280 -0.00095 -0.00055 0.00217
|
|
227 9D+1 0.00044 0.00211 -0.00107 -0.00049 0.01062
|
|
228 9D-1 0.00073 0.00122 -0.00049 -0.00050 0.00613
|
|
229 9D+2 0.00054 0.00016 0.00163 -0.00091 -0.00079
|
|
230 9D-2 -0.00133 0.00029 0.00097 0.00163 -0.00137
|
|
11 12 13 14 15
|
|
(A2U)--V (EU)--V (EU)--V (EG)--V (EG)--V
|
|
Eigenvalues -- 0.04230 0.04351 0.04351 0.06771 0.06771
|
|
1 1 C 1S 0.01331 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.04403 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.00663 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -0.64066 0.00000 0.00000 0.00000 0.00000
|
|
5 5S -0.31208 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.01867 0.01556 0.00000
|
|
7 6PY 0.00000 -0.01867 0.00000 0.00000 -0.01556
|
|
8 6PZ -0.00251 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.09596 0.09184 0.00000
|
|
10 7PY 0.00000 -0.09596 0.00000 0.00000 -0.09184
|
|
11 7PZ -0.04243 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.91506 1.26422 0.00000
|
|
13 8PY 0.00000 -0.91506 0.00000 0.00000 -1.26422
|
|
14 8PZ -1.28017 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 1.50407 2.58065 0.00000
|
|
16 9PY 0.00000 -1.50407 0.00000 0.00000 -2.58065
|
|
17 9PZ -1.93607 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00131 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.00007 0.00154 0.00000
|
|
20 10D-1 0.00000 0.00007 0.00000 0.00000 -0.00154
|
|
21 10D+2 0.00000 0.00168 0.00000 0.00000 0.00233
|
|
22 10D-2 0.00000 0.00000 -0.00168 -0.00233 0.00000
|
|
23 11D 0 0.03178 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.02938 0.05885 0.00000
|
|
25 11D-1 0.00000 -0.02938 0.00000 0.00000 -0.05885
|
|
26 11D+2 0.00000 0.04686 0.00000 0.00000 0.00453
|
|
27 11D-2 0.00000 0.00000 -0.04686 -0.00453 0.00000
|
|
28 12D 0 0.22880 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.07577 0.80278 0.00000
|
|
30 12D-1 0.00000 -0.07577 0.00000 0.00000 -0.80278
|
|
31 12D+2 0.00000 0.08984 0.00000 0.00000 -0.01762
|
|
32 12D-2 0.00000 0.00000 -0.08984 0.01762 0.00000
|
|
33 13F 0 -0.00031 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 -0.00048 -0.00095 0.00000
|
|
35 13F-1 0.00000 0.00048 0.00000 0.00000 0.00095
|
|
36 13F+2 0.00000 0.00190 0.00000 0.00000 0.00244
|
|
37 13F-2 0.00000 0.00000 -0.00190 -0.00244 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00249 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.01979 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 -0.01379 -0.00108 0.00000
|
|
42 14F-1 0.00000 0.01379 0.00000 0.00000 0.00108
|
|
43 14F+2 0.00000 -0.00235 0.00000 0.00000 -0.00579
|
|
44 14F-2 0.00000 0.00000 0.00235 0.00579 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00924 0.00000 0.00000 0.00000 0.00000
|
|
47 2 C 1S -0.01331 0.00000 0.00000 0.00000 0.00000
|
|
48 2S 0.04403 0.00000 0.00000 0.00000 0.00000
|
|
49 3S 0.00663 0.00000 0.00000 0.00000 0.00000
|
|
50 4S 0.64066 0.00000 0.00000 0.00000 0.00000
|
|
51 5S 0.31208 0.00000 0.00000 0.00000 0.00000
|
|
52 6PX 0.00000 0.00000 0.01867 -0.01556 0.00000
|
|
53 6PY 0.00000 -0.01867 0.00000 0.00000 0.01556
|
|
54 6PZ -0.00251 0.00000 0.00000 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 0.09596 -0.09184 0.00000
|
|
56 7PY 0.00000 -0.09596 0.00000 0.00000 0.09184
|
|
57 7PZ -0.04243 0.00000 0.00000 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 0.91506 -1.26422 0.00000
|
|
59 8PY 0.00000 -0.91506 0.00000 0.00000 1.26422
|
|
60 8PZ -1.28017 0.00000 0.00000 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 1.50407 -2.58065 0.00000
|
|
62 9PY 0.00000 -1.50407 0.00000 0.00000 2.58065
|
|
63 9PZ -1.93607 0.00000 0.00000 0.00000 0.00000
|
|
64 10D 0 -0.00131 0.00000 0.00000 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00007 0.00154 0.00000
|
|
66 10D-1 0.00000 -0.00007 0.00000 0.00000 -0.00154
|
|
67 10D+2 0.00000 -0.00168 0.00000 0.00000 0.00233
|
|
68 10D-2 0.00000 0.00000 0.00168 -0.00233 0.00000
|
|
69 11D 0 -0.03178 0.00000 0.00000 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 -0.02938 0.05885 0.00000
|
|
71 11D-1 0.00000 0.02938 0.00000 0.00000 -0.05885
|
|
72 11D+2 0.00000 -0.04686 0.00000 0.00000 0.00453
|
|
73 11D-2 0.00000 0.00000 0.04686 -0.00453 0.00000
|
|
74 12D 0 -0.22880 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 -0.07577 0.80278 0.00000
|
|
76 12D-1 0.00000 0.07577 0.00000 0.00000 -0.80278
|
|
77 12D+2 0.00000 -0.08984 0.00000 0.00000 -0.01762
|
|
78 12D-2 0.00000 0.00000 0.08984 0.01762 0.00000
|
|
79 13F 0 -0.00031 0.00000 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 -0.00048 0.00095 0.00000
|
|
81 13F-1 0.00000 0.00048 0.00000 0.00000 -0.00095
|
|
82 13F+2 0.00000 0.00190 0.00000 0.00000 -0.00244
|
|
83 13F-2 0.00000 0.00000 -0.00190 0.00244 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00249 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.01979 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 -0.01379 0.00108 0.00000
|
|
88 14F-1 0.00000 0.01379 0.00000 0.00000 -0.00108
|
|
89 14F+2 0.00000 -0.00235 0.00000 0.00000 0.00579
|
|
90 14F-2 0.00000 0.00000 0.00235 -0.00579 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00924 0.00000 0.00000 0.00000 0.00000
|
|
93 3 H 1S -0.00432 -0.00760 0.00000 0.00000 -0.00733
|
|
94 2S 0.08641 0.12891 0.00000 0.00000 0.09977
|
|
95 3S 0.91976 1.33853 0.00000 0.00000 2.96697
|
|
96 4S 1.95415 3.78314 0.00000 0.00000 6.29864
|
|
97 5PX 0.00000 0.00000 0.00191 0.00348 0.00000
|
|
98 5PY 0.00215 0.00046 0.00000 0.00000 0.00204
|
|
99 5PZ -0.00059 0.00232 0.00000 0.00000 0.00033
|
|
100 6PX 0.00000 0.00000 -0.01463 -0.03520 0.00000
|
|
101 6PY -0.03543 -0.04142 0.00000 0.00000 -0.05471
|
|
102 6PZ 0.00351 -0.03869 0.00000 0.00000 -0.00895
|
|
103 7PX 0.00000 0.00000 -0.19175 -0.42180 0.00000
|
|
104 7PY -0.22076 -0.17459 0.00000 0.00000 -0.82131
|
|
105 7PZ 0.03375 -0.23620 0.00000 0.00000 -0.03294
|
|
106 8D 0 -0.00040 -0.00134 0.00000 0.00000 -0.00144
|
|
107 8D+1 0.00000 0.00000 -0.00097 -0.00015 0.00000
|
|
108 8D-1 0.00112 0.00173 0.00000 0.00000 0.00115
|
|
109 8D+2 -0.00078 -0.00224 0.00000 0.00000 -0.00228
|
|
110 8D-2 0.00000 0.00000 -0.00062 0.00028 0.00000
|
|
111 9D 0 -0.01124 0.01941 0.00000 0.00000 -0.01048
|
|
112 9D+1 0.00000 0.00000 0.00927 0.00180 0.00000
|
|
113 9D-1 -0.00865 0.01573 0.00000 0.00000 0.00522
|
|
114 9D+2 -0.00238 0.00574 0.00000 0.00000 -0.01382
|
|
115 9D-2 0.00000 0.00000 0.02221 0.04235 0.00000
|
|
116 4 H 1S -0.00432 0.00380 -0.00658 -0.00635 0.00367
|
|
117 2S 0.08641 -0.06445 0.11164 0.08640 -0.04988
|
|
118 3S 0.91976 -0.66927 1.15920 2.56947 -1.48348
|
|
119 4S 1.95415 -1.89157 3.27629 5.45479 -3.14932
|
|
120 5PX -0.00186 0.00103 0.00014 -0.00066 0.00239
|
|
121 5PY -0.00108 -0.00132 -0.00103 -0.00239 -0.00210
|
|
122 5PZ -0.00059 -0.00116 0.00201 0.00029 -0.00017
|
|
123 6PX 0.03069 -0.02427 0.02741 0.03223 -0.03893
|
|
124 6PY 0.01772 0.00062 0.02427 0.03893 0.01273
|
|
125 6PZ 0.00351 0.01935 -0.03351 -0.00775 0.00447
|
|
126 7PX 0.19118 -0.15863 0.08300 0.51054 -0.53828
|
|
127 7PY 0.11038 0.10016 0.15863 0.53828 0.11102
|
|
128 7PZ 0.03375 0.11810 -0.20455 -0.02852 0.01647
|
|
129 8D 0 -0.00040 0.00067 -0.00116 -0.00125 0.00072
|
|
130 8D+1 -0.00097 0.00033 -0.00154 -0.00090 0.00044
|
|
131 8D-1 -0.00056 0.00116 -0.00033 -0.00044 0.00040
|
|
132 8D+2 0.00039 -0.00009 0.00124 0.00086 -0.00078
|
|
133 8D-2 0.00067 -0.00124 0.00152 0.00178 -0.00086
|
|
134 9D 0 -0.01124 -0.00971 0.01681 -0.00908 0.00524
|
|
135 9D+1 0.00749 0.01082 -0.00948 -0.00346 0.00304
|
|
136 9D-1 0.00432 -0.00302 -0.01082 -0.00304 -0.00005
|
|
137 9D+2 0.00119 -0.01522 -0.01210 -0.01235 -0.03522
|
|
138 9D-2 0.00206 0.01210 0.00124 0.02095 0.01235
|
|
139 5 H 1S -0.00432 0.00380 0.00658 0.00635 0.00367
|
|
140 2S 0.08641 -0.06445 -0.11164 -0.08640 -0.04988
|
|
141 3S 0.91976 -0.66927 -1.15920 -2.56947 -1.48348
|
|
142 4S 1.95415 -1.89157 -3.27629 -5.45479 -3.14932
|
|
143 5PX 0.00186 -0.00103 0.00014 -0.00066 -0.00239
|
|
144 5PY -0.00108 -0.00132 0.00103 0.00239 -0.00210
|
|
145 5PZ -0.00059 -0.00116 -0.00201 -0.00029 -0.00017
|
|
146 6PX -0.03069 0.02427 0.02741 0.03223 0.03893
|
|
147 6PY 0.01772 0.00062 -0.02427 -0.03893 0.01273
|
|
148 6PZ 0.00351 0.01935 0.03351 0.00775 0.00447
|
|
149 7PX -0.19118 0.15863 0.08300 0.51054 0.53828
|
|
150 7PY 0.11038 0.10016 -0.15863 -0.53828 0.11102
|
|
151 7PZ 0.03375 0.11810 0.20455 0.02852 0.01647
|
|
152 8D 0 -0.00040 0.00067 0.00116 0.00125 0.00072
|
|
153 8D+1 0.00097 -0.00033 -0.00154 -0.00090 -0.00044
|
|
154 8D-1 -0.00056 0.00116 0.00033 0.00044 0.00040
|
|
155 8D+2 0.00039 -0.00009 -0.00124 -0.00086 -0.00078
|
|
156 8D-2 -0.00067 0.00124 0.00152 0.00178 0.00086
|
|
157 9D 0 -0.01124 -0.00971 -0.01681 0.00908 0.00524
|
|
158 9D+1 -0.00749 -0.01082 -0.00948 -0.00346 -0.00304
|
|
159 9D-1 0.00432 -0.00302 0.01082 0.00304 -0.00005
|
|
160 9D+2 0.00119 -0.01522 0.01210 0.01235 -0.03522
|
|
161 9D-2 -0.00206 -0.01210 0.00124 0.02095 -0.01235
|
|
162 6 H 1S 0.00432 0.00760 0.00000 0.00000 -0.00733
|
|
163 2S -0.08641 -0.12891 0.00000 0.00000 0.09977
|
|
164 3S -0.91976 -1.33853 0.00000 0.00000 2.96697
|
|
165 4S -1.95415 -3.78314 0.00000 0.00000 6.29864
|
|
166 5PX 0.00000 0.00000 0.00191 -0.00348 0.00000
|
|
167 5PY 0.00215 0.00046 0.00000 0.00000 -0.00204
|
|
168 5PZ -0.00059 0.00232 0.00000 0.00000 -0.00033
|
|
169 6PX 0.00000 0.00000 -0.01463 0.03520 0.00000
|
|
170 6PY -0.03543 -0.04142 0.00000 0.00000 0.05471
|
|
171 6PZ 0.00351 -0.03869 0.00000 0.00000 0.00895
|
|
172 7PX 0.00000 0.00000 -0.19175 0.42180 0.00000
|
|
173 7PY -0.22076 -0.17459 0.00000 0.00000 0.82131
|
|
174 7PZ 0.03375 -0.23620 0.00000 0.00000 0.03294
|
|
175 8D 0 0.00040 0.00134 0.00000 0.00000 -0.00144
|
|
176 8D+1 0.00000 0.00000 0.00097 -0.00015 0.00000
|
|
177 8D-1 -0.00112 -0.00173 0.00000 0.00000 0.00115
|
|
178 8D+2 0.00078 0.00224 0.00000 0.00000 -0.00228
|
|
179 8D-2 0.00000 0.00000 0.00062 0.00028 0.00000
|
|
180 9D 0 0.01124 -0.01941 0.00000 0.00000 -0.01048
|
|
181 9D+1 0.00000 0.00000 -0.00927 0.00180 0.00000
|
|
182 9D-1 0.00865 -0.01573 0.00000 0.00000 0.00522
|
|
183 9D+2 0.00238 -0.00574 0.00000 0.00000 -0.01382
|
|
184 9D-2 0.00000 0.00000 -0.02221 0.04235 0.00000
|
|
185 7 H 1S 0.00432 -0.00380 -0.00658 0.00635 0.00367
|
|
186 2S -0.08641 0.06445 0.11164 -0.08640 -0.04988
|
|
187 3S -0.91976 0.66927 1.15920 -2.56947 -1.48348
|
|
188 4S -1.95415 1.89157 3.27629 -5.45479 -3.14932
|
|
189 5PX 0.00186 -0.00103 0.00014 0.00066 0.00239
|
|
190 5PY -0.00108 -0.00132 0.00103 -0.00239 0.00210
|
|
191 5PZ -0.00059 -0.00116 -0.00201 0.00029 0.00017
|
|
192 6PX -0.03069 0.02427 0.02741 -0.03223 -0.03893
|
|
193 6PY 0.01772 0.00062 -0.02427 0.03893 -0.01273
|
|
194 6PZ 0.00351 0.01935 0.03351 -0.00775 -0.00447
|
|
195 7PX -0.19118 0.15863 0.08300 -0.51054 -0.53828
|
|
196 7PY 0.11038 0.10016 -0.15863 0.53828 -0.11102
|
|
197 7PZ 0.03375 0.11810 0.20455 -0.02852 -0.01647
|
|
198 8D 0 0.00040 -0.00067 -0.00116 0.00125 0.00072
|
|
199 8D+1 -0.00097 0.00033 0.00154 -0.00090 -0.00044
|
|
200 8D-1 0.00056 -0.00116 -0.00033 0.00044 0.00040
|
|
201 8D+2 -0.00039 0.00009 0.00124 -0.00086 -0.00078
|
|
202 8D-2 0.00067 -0.00124 -0.00152 0.00178 0.00086
|
|
203 9D 0 0.01124 0.00971 0.01681 0.00908 0.00524
|
|
204 9D+1 0.00749 0.01082 0.00948 -0.00346 -0.00304
|
|
205 9D-1 -0.00432 0.00302 -0.01082 0.00304 -0.00005
|
|
206 9D+2 -0.00119 0.01522 -0.01210 0.01235 -0.03522
|
|
207 9D-2 0.00206 0.01210 -0.00124 0.02095 -0.01235
|
|
208 8 H 1S 0.00432 -0.00380 0.00658 -0.00635 0.00367
|
|
209 2S -0.08641 0.06445 -0.11164 0.08640 -0.04988
|
|
210 3S -0.91976 0.66927 -1.15920 2.56947 -1.48348
|
|
211 4S -1.95415 1.89157 -3.27629 5.45479 -3.14932
|
|
212 5PX -0.00186 0.00103 0.00014 0.00066 -0.00239
|
|
213 5PY -0.00108 -0.00132 -0.00103 0.00239 0.00210
|
|
214 5PZ -0.00059 -0.00116 0.00201 -0.00029 0.00017
|
|
215 6PX 0.03069 -0.02427 0.02741 -0.03223 0.03893
|
|
216 6PY 0.01772 0.00062 0.02427 -0.03893 -0.01273
|
|
217 6PZ 0.00351 0.01935 -0.03351 0.00775 -0.00447
|
|
218 7PX 0.19118 -0.15863 0.08300 -0.51054 0.53828
|
|
219 7PY 0.11038 0.10016 0.15863 -0.53828 -0.11102
|
|
220 7PZ 0.03375 0.11810 -0.20455 0.02852 -0.01647
|
|
221 8D 0 0.00040 -0.00067 0.00116 -0.00125 0.00072
|
|
222 8D+1 0.00097 -0.00033 0.00154 -0.00090 0.00044
|
|
223 8D-1 0.00056 -0.00116 0.00033 -0.00044 0.00040
|
|
224 8D+2 -0.00039 0.00009 -0.00124 0.00086 -0.00078
|
|
225 8D-2 -0.00067 0.00124 -0.00152 0.00178 -0.00086
|
|
226 9D 0 0.01124 0.00971 -0.01681 -0.00908 0.00524
|
|
227 9D+1 -0.00749 -0.01082 0.00948 -0.00346 0.00304
|
|
228 9D-1 -0.00432 0.00302 0.01082 -0.00304 -0.00005
|
|
229 9D+2 -0.00119 0.01522 0.01210 -0.01235 -0.03522
|
|
230 9D-2 -0.00206 -0.01210 -0.00124 0.02095 0.01235
|
|
16 17 18 19 20
|
|
(A1G)--V (EG)--V (EG)--V (A2U)--V (EU)--V
|
|
Eigenvalues -- 0.10095 0.12034 0.12034 0.12396 0.14447
|
|
1 1 C 1S -0.00851 0.00000 0.00000 -0.02400 0.00000
|
|
2 2S 0.01343 0.00000 0.00000 0.04113 0.00000
|
|
3 3S -0.01108 0.00000 0.00000 -0.02346 0.00000
|
|
4 4S 1.39177 0.00000 0.00000 4.23084 0.00000
|
|
5 5S 1.10919 0.00000 0.00000 19.22691 0.00000
|
|
6 6PX 0.00000 -0.01011 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 -0.01011 0.00000 0.05190
|
|
8 6PZ -0.01499 0.00000 0.00000 0.00429 0.00000
|
|
9 7PX 0.00000 -0.14708 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 -0.14708 0.00000 -0.03332
|
|
11 7PZ -0.01499 0.00000 0.00000 -0.03029 0.00000
|
|
12 8PX 0.00000 1.89576 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 1.89576 0.00000 -2.08311
|
|
14 8PZ 1.20678 0.00000 0.00000 -3.28735 0.00000
|
|
15 9PX 0.00000 5.14298 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 5.14298 0.00000 -3.49108
|
|
17 9PZ 2.54194 0.00000 0.00000 -9.84799 0.00000
|
|
18 10D 0 0.00558 0.00000 0.00000 -0.00719 0.00000
|
|
19 10D+1 0.00000 -0.00031 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.00031 0.00000 0.00084
|
|
21 10D+2 0.00000 0.00000 0.00486 0.00000 -0.00069
|
|
22 10D-2 0.00000 0.00486 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00726 0.00000 0.00000 0.04781 0.00000
|
|
24 11D+1 0.00000 -0.07399 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.07399 0.00000 -0.08453
|
|
26 11D+2 0.00000 0.00000 0.08671 0.00000 0.08550
|
|
27 11D-2 0.00000 0.08671 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.15219 0.00000 0.00000 0.83184 0.00000
|
|
29 12D+1 0.00000 -0.48259 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 -0.48259 0.00000 -0.43940
|
|
31 12D+2 0.00000 0.00000 -0.36989 0.00000 0.66599
|
|
32 12D-2 0.00000 -0.36989 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.00215 0.00000 0.00000 -0.00912 0.00000
|
|
34 13F+1 0.00000 -0.00436 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.00436 0.00000 0.00187
|
|
36 13F+2 0.00000 0.00000 0.00255 0.00000 0.00501
|
|
37 13F-2 0.00000 0.00255 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00016 0.00000 0.00000 -0.00394 0.00000
|
|
40 14F 0 -0.01402 0.00000 0.00000 -0.03221 0.00000
|
|
41 14F+1 0.00000 0.12968 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.12968 0.00000 0.03329
|
|
43 14F+2 0.00000 0.00000 0.00488 0.00000 -0.02465
|
|
44 14F-2 0.00000 0.00488 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.03470 0.00000 0.00000 -0.05403 0.00000
|
|
47 2 C 1S -0.00851 0.00000 0.00000 0.02400 0.00000
|
|
48 2S 0.01343 0.00000 0.00000 -0.04113 0.00000
|
|
49 3S -0.01108 0.00000 0.00000 0.02346 0.00000
|
|
50 4S 1.39177 0.00000 0.00000 -4.23084 0.00000
|
|
51 5S 1.10919 0.00000 0.00000 -19.22691 0.00000
|
|
52 6PX 0.00000 0.01011 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.01011 0.00000 0.05190
|
|
54 6PZ 0.01499 0.00000 0.00000 0.00429 0.00000
|
|
55 7PX 0.00000 0.14708 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.14708 0.00000 -0.03332
|
|
57 7PZ 0.01499 0.00000 0.00000 -0.03029 0.00000
|
|
58 8PX 0.00000 -1.89576 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 -1.89576 0.00000 -2.08311
|
|
60 8PZ -1.20678 0.00000 0.00000 -3.28735 0.00000
|
|
61 9PX 0.00000 -5.14298 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 -5.14298 0.00000 -3.49108
|
|
63 9PZ -2.54194 0.00000 0.00000 -9.84799 0.00000
|
|
64 10D 0 0.00558 0.00000 0.00000 0.00719 0.00000
|
|
65 10D+1 0.00000 -0.00031 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 -0.00031 0.00000 -0.00084
|
|
67 10D+2 0.00000 0.00000 0.00486 0.00000 0.00069
|
|
68 10D-2 0.00000 0.00486 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00726 0.00000 0.00000 -0.04781 0.00000
|
|
70 11D+1 0.00000 -0.07399 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 -0.07399 0.00000 0.08453
|
|
72 11D+2 0.00000 0.00000 0.08671 0.00000 -0.08550
|
|
73 11D-2 0.00000 0.08671 0.00000 0.00000 0.00000
|
|
74 12D 0 -0.15219 0.00000 0.00000 -0.83184 0.00000
|
|
75 12D+1 0.00000 -0.48259 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 -0.48259 0.00000 0.43940
|
|
77 12D+2 0.00000 0.00000 -0.36989 0.00000 -0.66599
|
|
78 12D-2 0.00000 -0.36989 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00215 0.00000 0.00000 -0.00912 0.00000
|
|
80 13F+1 0.00000 0.00436 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00436 0.00000 0.00187
|
|
82 13F+2 0.00000 0.00000 -0.00255 0.00000 0.00501
|
|
83 13F-2 0.00000 -0.00255 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 -0.00016 0.00000 0.00000 -0.00394 0.00000
|
|
86 14F 0 0.01402 0.00000 0.00000 -0.03221 0.00000
|
|
87 14F+1 0.00000 -0.12968 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 -0.12968 0.00000 0.03329
|
|
89 14F+2 0.00000 0.00000 -0.00488 0.00000 -0.02465
|
|
90 14F-2 0.00000 -0.00488 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.03470 0.00000 0.00000 -0.05403 0.00000
|
|
93 3 H 1S -0.00227 0.00000 -0.00872 0.00653 0.00810
|
|
94 2S -0.14925 0.00000 -0.02701 -0.15578 0.34178
|
|
95 3S -0.33860 0.00000 -0.91754 0.22726 3.36689
|
|
96 4S -0.22309 0.00000 -3.80304 3.78827 5.09123
|
|
97 5PX 0.00000 0.00449 0.00000 0.00000 0.00000
|
|
98 5PY -0.00006 0.00000 0.00262 -0.00004 -0.00671
|
|
99 5PZ 0.00539 0.00000 0.00315 -0.00523 0.00160
|
|
100 6PX 0.00000 -0.03645 0.00000 0.00000 0.00000
|
|
101 6PY 0.01708 0.00000 -0.07411 0.04086 -0.07159
|
|
102 6PZ -0.02815 0.00000 -0.06422 0.05323 -0.08138
|
|
103 7PX 0.00000 -0.19837 0.00000 0.00000 0.00000
|
|
104 7PY 0.17847 0.00000 -0.56928 -0.08590 -0.03207
|
|
105 7PZ -0.39175 0.00000 -0.01323 0.08116 -0.27156
|
|
106 8D 0 -0.00113 0.00000 -0.00258 0.00074 -0.00279
|
|
107 8D+1 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
108 8D-1 -0.00106 0.00000 0.00155 -0.00116 0.00479
|
|
109 8D+2 0.00005 0.00000 -0.00027 0.00243 -0.00505
|
|
110 8D-2 0.00000 -0.00090 0.00000 0.00000 0.00000
|
|
111 9D 0 0.03880 0.00000 -0.02187 -0.01756 0.05543
|
|
112 9D+1 0.00000 -0.01492 0.00000 0.00000 0.00000
|
|
113 9D-1 0.04639 0.00000 0.10551 -0.01381 -0.00543
|
|
114 9D+2 0.00581 0.00000 -0.07315 0.00144 0.04737
|
|
115 9D-2 0.00000 0.06135 0.00000 0.00000 0.00000
|
|
116 4 H 1S -0.00227 0.00756 0.00436 0.00653 -0.00405
|
|
117 2S -0.14925 0.02339 0.01351 -0.15578 -0.17089
|
|
118 3S -0.33860 0.79461 0.45877 0.22726 -1.68344
|
|
119 4S -0.22309 3.29353 1.90152 3.78827 -2.54561
|
|
120 5PX 0.00005 0.00308 -0.00081 0.00003 -0.00102
|
|
121 5PY 0.00003 -0.00081 0.00402 0.00002 -0.00494
|
|
122 5PZ 0.00539 -0.00272 -0.00157 -0.00523 -0.00080
|
|
123 6PX -0.01479 -0.06470 -0.01631 -0.03539 -0.04900
|
|
124 6PY -0.00854 -0.01631 -0.04587 -0.02043 0.01327
|
|
125 6PZ -0.02815 0.05562 0.03211 0.05323 0.04069
|
|
126 7PX -0.15456 -0.47655 -0.16061 0.07439 -0.17289
|
|
127 7PY -0.08924 -0.16061 -0.29109 0.04295 0.26740
|
|
128 7PZ -0.39175 0.01146 0.00662 0.08116 0.13578
|
|
129 8D 0 -0.00113 0.00223 0.00129 0.00074 0.00139
|
|
130 8D+1 0.00092 0.00117 0.00066 0.00100 0.00150
|
|
131 8D-1 0.00053 0.00066 0.00040 0.00058 0.00220
|
|
132 8D+2 -0.00003 0.00027 -0.00074 -0.00121 -0.00076
|
|
133 8D-2 -0.00005 -0.00042 0.00027 -0.00210 -0.00248
|
|
134 9D 0 0.03880 0.01894 0.01094 -0.01756 -0.02771
|
|
135 9D+1 -0.04018 0.07541 0.05215 0.01196 0.00135
|
|
136 9D-1 -0.02320 0.05215 0.01519 0.00690 -0.00778
|
|
137 9D+2 -0.00290 -0.05824 0.02773 -0.00072 -0.03884
|
|
138 9D-2 -0.00503 -0.03953 -0.05824 -0.00125 0.04977
|
|
139 5 H 1S -0.00227 -0.00756 0.00436 0.00653 -0.00405
|
|
140 2S -0.14925 -0.02339 0.01351 -0.15578 -0.17089
|
|
141 3S -0.33860 -0.79461 0.45877 0.22726 -1.68344
|
|
142 4S -0.22309 -3.29353 1.90152 3.78827 -2.54561
|
|
143 5PX -0.00005 0.00308 0.00081 -0.00003 0.00102
|
|
144 5PY 0.00003 0.00081 0.00402 0.00002 -0.00494
|
|
145 5PZ 0.00539 0.00272 -0.00157 -0.00523 -0.00080
|
|
146 6PX 0.01479 -0.06470 0.01631 0.03539 0.04900
|
|
147 6PY -0.00854 0.01631 -0.04587 -0.02043 0.01327
|
|
148 6PZ -0.02815 -0.05562 0.03211 0.05323 0.04069
|
|
149 7PX 0.15456 -0.47655 0.16061 -0.07439 0.17289
|
|
150 7PY -0.08924 0.16061 -0.29109 0.04295 0.26740
|
|
151 7PZ -0.39175 -0.01146 0.00662 0.08116 0.13578
|
|
152 8D 0 -0.00113 -0.00223 0.00129 0.00074 0.00139
|
|
153 8D+1 -0.00092 0.00117 -0.00066 -0.00100 -0.00150
|
|
154 8D-1 0.00053 -0.00066 0.00040 0.00058 0.00220
|
|
155 8D+2 -0.00003 -0.00027 -0.00074 -0.00121 -0.00076
|
|
156 8D-2 0.00005 -0.00042 -0.00027 0.00210 0.00248
|
|
157 9D 0 0.03880 -0.01894 0.01094 -0.01756 -0.02771
|
|
158 9D+1 0.04018 0.07541 -0.05215 -0.01196 -0.00135
|
|
159 9D-1 -0.02320 -0.05215 0.01519 0.00690 -0.00778
|
|
160 9D+2 -0.00290 0.05824 0.02773 -0.00072 -0.03884
|
|
161 9D-2 0.00503 -0.03953 0.05824 0.00125 -0.04977
|
|
162 6 H 1S -0.00227 0.00000 -0.00872 -0.00653 -0.00810
|
|
163 2S -0.14925 0.00000 -0.02701 0.15578 -0.34178
|
|
164 3S -0.33860 0.00000 -0.91754 -0.22726 -3.36689
|
|
165 4S -0.22309 0.00000 -3.80304 -3.78827 -5.09123
|
|
166 5PX 0.00000 -0.00449 0.00000 0.00000 0.00000
|
|
167 5PY 0.00006 0.00000 -0.00262 -0.00004 -0.00671
|
|
168 5PZ -0.00539 0.00000 -0.00315 -0.00523 0.00160
|
|
169 6PX 0.00000 0.03645 0.00000 0.00000 0.00000
|
|
170 6PY -0.01708 0.00000 0.07411 0.04086 -0.07159
|
|
171 6PZ 0.02815 0.00000 0.06422 0.05323 -0.08138
|
|
172 7PX 0.00000 0.19837 0.00000 0.00000 0.00000
|
|
173 7PY -0.17847 0.00000 0.56928 -0.08590 -0.03207
|
|
174 7PZ 0.39175 0.00000 0.01323 0.08116 -0.27156
|
|
175 8D 0 -0.00113 0.00000 -0.00258 -0.00074 0.00279
|
|
176 8D+1 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
177 8D-1 -0.00106 0.00000 0.00155 0.00116 -0.00479
|
|
178 8D+2 0.00005 0.00000 -0.00027 -0.00243 0.00505
|
|
179 8D-2 0.00000 -0.00090 0.00000 0.00000 0.00000
|
|
180 9D 0 0.03880 0.00000 -0.02187 0.01756 -0.05543
|
|
181 9D+1 0.00000 -0.01492 0.00000 0.00000 0.00000
|
|
182 9D-1 0.04639 0.00000 0.10551 0.01381 0.00543
|
|
183 9D+2 0.00581 0.00000 -0.07315 -0.00144 -0.04737
|
|
184 9D-2 0.00000 0.06135 0.00000 0.00000 0.00000
|
|
185 7 H 1S -0.00227 -0.00756 0.00436 -0.00653 0.00405
|
|
186 2S -0.14925 -0.02339 0.01351 0.15578 0.17089
|
|
187 3S -0.33860 -0.79461 0.45877 -0.22726 1.68344
|
|
188 4S -0.22309 -3.29353 1.90152 -3.78827 2.54561
|
|
189 5PX 0.00005 -0.00308 -0.00081 -0.00003 0.00102
|
|
190 5PY -0.00003 -0.00081 -0.00402 0.00002 -0.00494
|
|
191 5PZ -0.00539 -0.00272 0.00157 -0.00523 -0.00080
|
|
192 6PX -0.01479 0.06470 -0.01631 0.03539 0.04900
|
|
193 6PY 0.00854 -0.01631 0.04587 -0.02043 0.01327
|
|
194 6PZ 0.02815 0.05562 -0.03211 0.05323 0.04069
|
|
195 7PX -0.15456 0.47655 -0.16061 -0.07439 0.17289
|
|
196 7PY 0.08924 -0.16061 0.29109 0.04295 0.26740
|
|
197 7PZ 0.39175 0.01146 -0.00662 0.08116 0.13578
|
|
198 8D 0 -0.00113 -0.00223 0.00129 -0.00074 -0.00139
|
|
199 8D+1 -0.00092 0.00117 -0.00066 0.00100 0.00150
|
|
200 8D-1 0.00053 -0.00066 0.00040 -0.00058 -0.00220
|
|
201 8D+2 -0.00003 -0.00027 -0.00074 0.00121 0.00076
|
|
202 8D-2 0.00005 -0.00042 -0.00027 -0.00210 -0.00248
|
|
203 9D 0 0.03880 -0.01894 0.01094 0.01756 0.02771
|
|
204 9D+1 0.04018 0.07541 -0.05215 0.01196 0.00135
|
|
205 9D-1 -0.02320 -0.05215 0.01519 -0.00690 0.00778
|
|
206 9D+2 -0.00290 0.05824 0.02773 0.00072 0.03884
|
|
207 9D-2 0.00503 -0.03953 0.05824 -0.00125 0.04977
|
|
208 8 H 1S -0.00227 0.00756 0.00436 -0.00653 0.00405
|
|
209 2S -0.14925 0.02339 0.01351 0.15578 0.17089
|
|
210 3S -0.33860 0.79461 0.45877 -0.22726 1.68344
|
|
211 4S -0.22309 3.29353 1.90152 -3.78827 2.54561
|
|
212 5PX -0.00005 -0.00308 0.00081 0.00003 -0.00102
|
|
213 5PY -0.00003 0.00081 -0.00402 0.00002 -0.00494
|
|
214 5PZ -0.00539 0.00272 0.00157 -0.00523 -0.00080
|
|
215 6PX 0.01479 0.06470 0.01631 -0.03539 -0.04900
|
|
216 6PY 0.00854 0.01631 0.04587 -0.02043 0.01327
|
|
217 6PZ 0.02815 -0.05562 -0.03211 0.05323 0.04069
|
|
218 7PX 0.15456 0.47655 0.16061 0.07439 -0.17289
|
|
219 7PY 0.08924 0.16061 0.29109 0.04295 0.26740
|
|
220 7PZ 0.39175 -0.01146 -0.00662 0.08116 0.13578
|
|
221 8D 0 -0.00113 0.00223 0.00129 -0.00074 -0.00139
|
|
222 8D+1 0.00092 0.00117 0.00066 -0.00100 -0.00150
|
|
223 8D-1 0.00053 0.00066 0.00040 -0.00058 -0.00220
|
|
224 8D+2 -0.00003 0.00027 -0.00074 0.00121 0.00076
|
|
225 8D-2 -0.00005 -0.00042 0.00027 0.00210 0.00248
|
|
226 9D 0 0.03880 0.01894 0.01094 0.01756 0.02771
|
|
227 9D+1 -0.04018 0.07541 0.05215 -0.01196 -0.00135
|
|
228 9D-1 -0.02320 0.05215 0.01519 -0.00690 0.00778
|
|
229 9D+2 -0.00290 -0.05824 0.02773 0.00072 0.03884
|
|
230 9D-2 -0.00503 -0.03953 -0.05824 0.00125 -0.04977
|
|
21 22 23 24 25
|
|
(EU)--V (A1G)--V (A2U)--V (EG)--V (EG)--V
|
|
Eigenvalues -- 0.14447 0.14453 0.18235 0.22069 0.22069
|
|
1 1 C 1S 0.00000 0.03542 0.03308 0.00000 0.00000
|
|
2 2S 0.00000 -0.10393 -0.10530 0.00000 0.00000
|
|
3 3S 0.00000 -0.07620 -0.09356 0.00000 0.00000
|
|
4 4S 0.00000 6.00400 8.54354 0.00000 0.00000
|
|
5 5S 0.00000 6.09794 30.11494 0.00000 0.00000
|
|
6 6PX -0.05190 0.00000 0.00000 -0.07195 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.07195
|
|
8 6PZ 0.00000 -0.04986 -0.01608 0.00000 0.00000
|
|
9 7PX 0.03332 0.00000 0.00000 0.17482 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 -0.17482
|
|
11 7PZ 0.00000 0.19848 0.08063 0.00000 0.00000
|
|
12 8PX 2.08311 0.00000 0.00000 2.96445 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 -2.96445
|
|
14 8PZ 0.00000 1.07859 0.65045 0.00000 0.00000
|
|
15 9PX 3.49108 0.00000 0.00000 3.15697 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -3.15697
|
|
17 9PZ 0.00000 0.72306 -7.58694 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.00712 -0.00561 0.00000 0.00000
|
|
19 10D+1 -0.00084 0.00000 0.00000 -0.00172 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00172
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.01402
|
|
22 10D-2 0.00069 0.00000 0.00000 -0.01402 0.00000
|
|
23 11D 0 0.00000 -0.14269 -0.02093 0.00000 0.00000
|
|
24 11D+1 0.08453 0.00000 0.00000 0.22225 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.22225
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.05453
|
|
27 11D-2 -0.08550 0.00000 0.00000 -0.05453 0.00000
|
|
28 12D 0 0.00000 -0.37116 0.23302 0.00000 0.00000
|
|
29 12D+1 0.43940 0.00000 0.00000 3.37951 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 -3.37951
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 -0.41453
|
|
32 12D-2 -0.66599 0.00000 0.00000 0.41453 0.00000
|
|
33 13F 0 0.00000 -0.01210 -0.01316 0.00000 0.00000
|
|
34 13F+1 -0.00187 0.00000 0.00000 0.00083 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 -0.00083
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00802
|
|
37 13F-2 -0.00501 0.00000 0.00000 -0.00802 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.01730 -0.01488 0.00000 0.00000
|
|
40 14F 0 0.00000 -0.11326 -0.14211 0.00000 0.00000
|
|
41 14F+1 -0.03329 0.00000 0.00000 -0.06095 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.06095
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 -0.01851
|
|
44 14F-2 0.02465 0.00000 0.00000 0.01851 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 -0.10506 -0.11437 0.00000 0.00000
|
|
47 2 C 1S 0.00000 0.03542 -0.03308 0.00000 0.00000
|
|
48 2S 0.00000 -0.10393 0.10530 0.00000 0.00000
|
|
49 3S 0.00000 -0.07620 0.09356 0.00000 0.00000
|
|
50 4S 0.00000 6.00400 -8.54354 0.00000 0.00000
|
|
51 5S 0.00000 6.09794 -30.11494 0.00000 0.00000
|
|
52 6PX -0.05190 0.00000 0.00000 0.07195 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 -0.07195
|
|
54 6PZ 0.00000 0.04986 -0.01608 0.00000 0.00000
|
|
55 7PX 0.03332 0.00000 0.00000 -0.17482 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.17482
|
|
57 7PZ 0.00000 -0.19848 0.08063 0.00000 0.00000
|
|
58 8PX 2.08311 0.00000 0.00000 -2.96445 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 2.96445
|
|
60 8PZ 0.00000 -1.07859 0.65045 0.00000 0.00000
|
|
61 9PX 3.49108 0.00000 0.00000 -3.15697 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 3.15697
|
|
63 9PZ 0.00000 -0.72306 -7.58694 0.00000 0.00000
|
|
64 10D 0 0.00000 -0.00712 0.00561 0.00000 0.00000
|
|
65 10D+1 0.00084 0.00000 0.00000 -0.00172 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00172
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.01402
|
|
68 10D-2 -0.00069 0.00000 0.00000 -0.01402 0.00000
|
|
69 11D 0 0.00000 -0.14269 0.02093 0.00000 0.00000
|
|
70 11D+1 -0.08453 0.00000 0.00000 0.22225 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 -0.22225
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.05453
|
|
73 11D-2 0.08550 0.00000 0.00000 -0.05453 0.00000
|
|
74 12D 0 0.00000 -0.37116 -0.23302 0.00000 0.00000
|
|
75 12D+1 -0.43940 0.00000 0.00000 3.37951 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 -3.37951
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 -0.41453
|
|
78 12D-2 0.66599 0.00000 0.00000 0.41453 0.00000
|
|
79 13F 0 0.00000 0.01210 -0.01316 0.00000 0.00000
|
|
80 13F+1 -0.00187 0.00000 0.00000 -0.00083 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00083
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 -0.00802
|
|
83 13F-2 -0.00501 0.00000 0.00000 0.00802 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.01730 -0.01488 0.00000 0.00000
|
|
86 14F 0 0.00000 0.11326 -0.14211 0.00000 0.00000
|
|
87 14F+1 -0.03329 0.00000 0.00000 0.06095 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 -0.06095
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.01851
|
|
90 14F-2 0.02465 0.00000 0.00000 -0.01851 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.10506 -0.11437 0.00000 0.00000
|
|
93 3 H 1S 0.00000 0.00446 0.01075 0.00000 -0.00824
|
|
94 2S 0.00000 -0.53520 -0.60886 0.00000 0.30943
|
|
95 3S 0.00000 -2.96296 -3.78269 0.00000 9.72089
|
|
96 4S 0.00000 -0.90002 0.94221 0.00000 4.62414
|
|
97 5PX 0.00436 0.00000 0.00000 0.00309 0.00000
|
|
98 5PY 0.00000 0.00344 0.00034 0.00000 -0.00096
|
|
99 5PZ 0.00000 0.00069 0.00121 0.00000 -0.00134
|
|
100 6PX -0.04156 0.00000 0.00000 -0.11714 0.00000
|
|
101 6PY 0.00000 0.21335 0.23115 0.00000 -0.21976
|
|
102 6PZ 0.00000 0.07292 0.07968 0.00000 -0.05100
|
|
103 7PX -0.36722 0.00000 0.00000 -1.63207 0.00000
|
|
104 7PY 0.00000 0.61703 0.88647 0.00000 -3.34339
|
|
105 7PZ 0.00000 0.31458 0.00494 0.00000 0.11135
|
|
106 8D 0 0.00000 0.00504 0.00374 0.00000 -0.00585
|
|
107 8D+1 -0.00134 0.00000 0.00000 0.00039 0.00000
|
|
108 8D-1 0.00000 -0.00666 -0.00728 0.00000 0.00464
|
|
109 8D+2 0.00000 0.01024 0.00868 0.00000 -0.00703
|
|
110 8D-2 -0.00067 0.00000 0.00000 0.00263 0.00000
|
|
111 9D 0 0.00000 0.01514 0.02704 0.00000 -0.05666
|
|
112 9D+1 0.00856 0.00000 0.00000 0.01678 0.00000
|
|
113 9D-1 0.00000 -0.02277 0.02074 0.00000 0.05206
|
|
114 9D+2 0.00000 0.00566 0.00722 0.00000 -0.07594
|
|
115 9D-2 0.06757 0.00000 0.00000 0.11682 0.00000
|
|
116 4 H 1S 0.00701 0.00446 0.01075 -0.00714 0.00412
|
|
117 2S 0.29599 -0.53520 -0.60886 0.26797 -0.15471
|
|
118 3S 2.91581 -2.96296 -3.78269 8.41853 -4.86044
|
|
119 4S 4.40913 -0.90002 0.94221 4.00462 -2.31207
|
|
120 5PX 0.00612 -0.00298 -0.00029 0.00149 0.00092
|
|
121 5PY 0.00102 -0.00172 -0.00017 -0.00092 -0.00256
|
|
122 5PZ 0.00139 0.00069 0.00121 -0.00116 0.00067
|
|
123 6PX 0.04330 -0.18477 -0.20018 0.13554 -0.14588
|
|
124 6PY 0.04900 -0.10668 -0.11557 0.14588 0.03291
|
|
125 6PZ -0.07047 0.07292 0.07968 -0.04417 0.02550
|
|
126 7PX -0.06776 -0.53436 -0.76771 2.09952 -2.15444
|
|
127 7PY 0.17289 -0.30851 -0.44324 2.15444 0.38821
|
|
128 7PZ -0.23518 0.31458 0.00494 0.09643 -0.05567
|
|
129 8D 0 -0.00241 0.00504 0.00374 -0.00506 0.00292
|
|
130 8D+1 -0.00393 0.00576 0.00630 -0.00338 0.00218
|
|
131 8D-1 -0.00150 0.00333 0.00364 -0.00218 0.00087
|
|
132 8D+2 0.00248 -0.00512 -0.00434 0.00190 -0.00373
|
|
133 8D-2 0.00362 -0.00887 -0.00751 0.00593 -0.00190
|
|
134 9D 0 0.04800 0.01514 0.02704 -0.04907 0.02833
|
|
135 9D+1 0.00622 0.01972 -0.01796 -0.03485 0.02981
|
|
136 9D-1 -0.00135 0.01138 -0.01037 -0.02981 0.00043
|
|
137 9D+2 -0.04977 -0.00283 -0.00361 -0.01770 -0.10660
|
|
138 9D-2 -0.01864 -0.00490 -0.00625 0.08616 0.01770
|
|
139 5 H 1S -0.00701 0.00446 0.01075 0.00714 0.00412
|
|
140 2S -0.29599 -0.53520 -0.60886 -0.26797 -0.15471
|
|
141 3S -2.91581 -2.96296 -3.78269 -8.41853 -4.86044
|
|
142 4S -4.40913 -0.90002 0.94221 -4.00462 -2.31207
|
|
143 5PX 0.00612 0.00298 0.00029 0.00149 -0.00092
|
|
144 5PY -0.00102 -0.00172 -0.00017 0.00092 -0.00256
|
|
145 5PZ -0.00139 0.00069 0.00121 0.00116 0.00067
|
|
146 6PX 0.04330 0.18477 0.20018 0.13554 0.14588
|
|
147 6PY -0.04900 -0.10668 -0.11557 -0.14588 0.03291
|
|
148 6PZ 0.07047 0.07292 0.07968 0.04417 0.02550
|
|
149 7PX -0.06776 0.53436 0.76771 2.09952 2.15444
|
|
150 7PY -0.17289 -0.30851 -0.44324 -2.15444 0.38821
|
|
151 7PZ 0.23518 0.31458 0.00494 -0.09643 -0.05567
|
|
152 8D 0 0.00241 0.00504 0.00374 0.00506 0.00292
|
|
153 8D+1 -0.00393 -0.00576 -0.00630 -0.00338 -0.00218
|
|
154 8D-1 0.00150 0.00333 0.00364 0.00218 0.00087
|
|
155 8D+2 -0.00248 -0.00512 -0.00434 -0.00190 -0.00373
|
|
156 8D-2 0.00362 0.00887 0.00751 0.00593 0.00190
|
|
157 9D 0 -0.04800 0.01514 0.02704 0.04907 0.02833
|
|
158 9D+1 0.00622 -0.01972 0.01796 -0.03485 -0.02981
|
|
159 9D-1 0.00135 0.01138 -0.01037 0.02981 0.00043
|
|
160 9D+2 0.04977 -0.00283 -0.00361 0.01770 -0.10660
|
|
161 9D-2 -0.01864 0.00490 0.00625 0.08616 -0.01770
|
|
162 6 H 1S 0.00000 0.00446 -0.01075 0.00000 -0.00824
|
|
163 2S 0.00000 -0.53520 0.60886 0.00000 0.30943
|
|
164 3S 0.00000 -2.96296 3.78269 0.00000 9.72089
|
|
165 4S 0.00000 -0.90002 -0.94221 0.00000 4.62414
|
|
166 5PX 0.00436 0.00000 0.00000 -0.00309 0.00000
|
|
167 5PY 0.00000 -0.00344 0.00034 0.00000 0.00096
|
|
168 5PZ 0.00000 -0.00069 0.00121 0.00000 0.00134
|
|
169 6PX -0.04156 0.00000 0.00000 0.11714 0.00000
|
|
170 6PY 0.00000 -0.21335 0.23115 0.00000 0.21976
|
|
171 6PZ 0.00000 -0.07292 0.07968 0.00000 0.05100
|
|
172 7PX -0.36722 0.00000 0.00000 1.63207 0.00000
|
|
173 7PY 0.00000 -0.61703 0.88647 0.00000 3.34339
|
|
174 7PZ 0.00000 -0.31458 0.00494 0.00000 -0.11135
|
|
175 8D 0 0.00000 0.00504 -0.00374 0.00000 -0.00585
|
|
176 8D+1 0.00134 0.00000 0.00000 0.00039 0.00000
|
|
177 8D-1 0.00000 -0.00666 0.00728 0.00000 0.00464
|
|
178 8D+2 0.00000 0.01024 -0.00868 0.00000 -0.00703
|
|
179 8D-2 0.00067 0.00000 0.00000 0.00263 0.00000
|
|
180 9D 0 0.00000 0.01514 -0.02704 0.00000 -0.05666
|
|
181 9D+1 -0.00856 0.00000 0.00000 0.01678 0.00000
|
|
182 9D-1 0.00000 -0.02277 -0.02074 0.00000 0.05206
|
|
183 9D+2 0.00000 0.00566 -0.00722 0.00000 -0.07594
|
|
184 9D-2 -0.06757 0.00000 0.00000 0.11682 0.00000
|
|
185 7 H 1S 0.00701 0.00446 -0.01075 0.00714 0.00412
|
|
186 2S 0.29599 -0.53520 0.60886 -0.26797 -0.15471
|
|
187 3S 2.91581 -2.96296 3.78269 -8.41853 -4.86044
|
|
188 4S 4.40913 -0.90002 -0.94221 -4.00462 -2.31207
|
|
189 5PX 0.00612 -0.00298 0.00029 -0.00149 0.00092
|
|
190 5PY -0.00102 0.00172 -0.00017 -0.00092 0.00256
|
|
191 5PZ -0.00139 -0.00069 0.00121 -0.00116 -0.00067
|
|
192 6PX 0.04330 -0.18477 0.20018 -0.13554 -0.14588
|
|
193 6PY -0.04900 0.10668 -0.11557 0.14588 -0.03291
|
|
194 6PZ 0.07047 -0.07292 0.07968 -0.04417 -0.02550
|
|
195 7PX -0.06776 -0.53436 0.76771 -2.09952 -2.15444
|
|
196 7PY -0.17289 0.30851 -0.44324 2.15444 -0.38821
|
|
197 7PZ 0.23518 -0.31458 0.00494 0.09643 0.05567
|
|
198 8D 0 -0.00241 0.00504 -0.00374 0.00506 0.00292
|
|
199 8D+1 0.00393 -0.00576 0.00630 -0.00338 -0.00218
|
|
200 8D-1 -0.00150 0.00333 -0.00364 0.00218 0.00087
|
|
201 8D+2 0.00248 -0.00512 0.00434 -0.00190 -0.00373
|
|
202 8D-2 -0.00362 0.00887 -0.00751 0.00593 0.00190
|
|
203 9D 0 0.04800 0.01514 -0.02704 0.04907 0.02833
|
|
204 9D+1 -0.00622 -0.01972 -0.01796 -0.03485 -0.02981
|
|
205 9D-1 -0.00135 0.01138 0.01037 0.02981 0.00043
|
|
206 9D+2 -0.04977 -0.00283 0.00361 0.01770 -0.10660
|
|
207 9D-2 0.01864 0.00490 -0.00625 0.08616 -0.01770
|
|
208 8 H 1S -0.00701 0.00446 -0.01075 -0.00714 0.00412
|
|
209 2S -0.29599 -0.53520 0.60886 0.26797 -0.15471
|
|
210 3S -2.91581 -2.96296 3.78269 8.41853 -4.86044
|
|
211 4S -4.40913 -0.90002 -0.94221 4.00462 -2.31207
|
|
212 5PX 0.00612 0.00298 -0.00029 -0.00149 -0.00092
|
|
213 5PY 0.00102 0.00172 -0.00017 0.00092 0.00256
|
|
214 5PZ 0.00139 -0.00069 0.00121 0.00116 -0.00067
|
|
215 6PX 0.04330 0.18477 -0.20018 -0.13554 0.14588
|
|
216 6PY 0.04900 0.10668 -0.11557 -0.14588 -0.03291
|
|
217 6PZ -0.07047 -0.07292 0.07968 0.04417 -0.02550
|
|
218 7PX -0.06776 0.53436 -0.76771 -2.09952 2.15444
|
|
219 7PY 0.17289 0.30851 -0.44324 -2.15444 -0.38821
|
|
220 7PZ -0.23518 -0.31458 0.00494 -0.09643 0.05567
|
|
221 8D 0 0.00241 0.00504 -0.00374 -0.00506 0.00292
|
|
222 8D+1 0.00393 0.00576 -0.00630 -0.00338 0.00218
|
|
223 8D-1 0.00150 0.00333 -0.00364 -0.00218 0.00087
|
|
224 8D+2 -0.00248 -0.00512 0.00434 0.00190 -0.00373
|
|
225 8D-2 -0.00362 -0.00887 0.00751 0.00593 -0.00190
|
|
226 9D 0 -0.04800 0.01514 -0.02704 -0.04907 0.02833
|
|
227 9D+1 -0.00622 0.01972 0.01796 -0.03485 0.02981
|
|
228 9D-1 0.00135 0.01138 0.01037 -0.02981 0.00043
|
|
229 9D+2 0.04977 -0.00283 0.00361 -0.01770 -0.10660
|
|
230 9D-2 0.01864 -0.00490 0.00625 0.08616 0.01770
|
|
26 27 28 29 30
|
|
(EU)--V (EU)--V (EU)--V (EU)--V (A1G)--V
|
|
Eigenvalues -- 0.24247 0.24247 0.27735 0.27735 0.29165
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.01873
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|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.07447
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.03858
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 1.72730
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -0.67567
|
|
6 6PX -0.06520 0.00000 0.00000 -0.00081 0.00000
|
|
7 6PY 0.00000 -0.06520 -0.00081 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.04808
|
|
9 7PX 0.19261 0.00000 0.00000 0.04341 0.00000
|
|
10 7PY 0.00000 0.19261 0.04341 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00863
|
|
12 8PX 1.10483 0.00000 0.00000 1.03705 0.00000
|
|
13 8PY 0.00000 1.10483 1.03705 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 2.89837
|
|
15 9PX -0.59566 0.00000 0.00000 0.04599 0.00000
|
|
16 9PY 0.00000 -0.59566 0.04599 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 2.18097
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.00714
|
|
19 10D+1 0.01640 0.00000 0.00000 -0.01092 0.00000
|
|
20 10D-1 0.00000 0.01640 -0.01092 0.00000 0.00000
|
|
21 10D+2 0.00000 -0.01082 -0.01236 0.00000 0.00000
|
|
22 10D-2 -0.01082 0.00000 0.00000 -0.01236 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.01094
|
|
24 11D+1 0.03427 0.00000 0.00000 0.13895 0.00000
|
|
25 11D-1 0.00000 0.03427 0.13895 0.00000 0.00000
|
|
26 11D+2 0.00000 -0.11928 0.26297 0.00000 0.00000
|
|
27 11D-2 -0.11928 0.00000 0.00000 0.26297 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 -0.15419
|
|
29 12D+1 -0.76835 0.00000 0.00000 1.92182 0.00000
|
|
30 12D-1 0.00000 -0.76835 1.92182 0.00000 0.00000
|
|
31 12D+2 0.00000 1.56029 3.18193 0.00000 0.00000
|
|
32 12D-2 1.56029 0.00000 0.00000 3.18193 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00232
|
|
34 13F+1 -0.00699 0.00000 0.00000 0.00503 0.00000
|
|
35 13F-1 0.00000 -0.00699 0.00503 0.00000 0.00000
|
|
36 13F+2 0.00000 -0.00095 0.00108 0.00000 0.00000
|
|
37 13F-2 -0.00095 0.00000 0.00000 0.00108 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00424
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 -0.00239
|
|
41 14F+1 -0.01688 0.00000 0.00000 0.08854 0.00000
|
|
42 14F-1 0.00000 -0.01688 0.08854 0.00000 0.00000
|
|
43 14F+2 0.00000 -0.05153 0.02763 0.00000 0.00000
|
|
44 14F-2 -0.05153 0.00000 0.00000 0.02763 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.07834
|
|
47 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.01873
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 -0.07447
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 -0.03858
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 1.72730
|
|
51 5S 0.00000 0.00000 0.00000 0.00000 -0.67567
|
|
52 6PX -0.06520 0.00000 0.00000 -0.00081 0.00000
|
|
53 6PY 0.00000 -0.06520 -0.00081 0.00000 0.00000
|
|
54 6PZ 0.00000 0.00000 0.00000 0.00000 -0.04808
|
|
55 7PX 0.19261 0.00000 0.00000 0.04341 0.00000
|
|
56 7PY 0.00000 0.19261 0.04341 0.00000 0.00000
|
|
57 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00863
|
|
58 8PX 1.10483 0.00000 0.00000 1.03705 0.00000
|
|
59 8PY 0.00000 1.10483 1.03705 0.00000 0.00000
|
|
60 8PZ 0.00000 0.00000 0.00000 0.00000 -2.89837
|
|
61 9PX -0.59566 0.00000 0.00000 0.04599 0.00000
|
|
62 9PY 0.00000 -0.59566 0.04599 0.00000 0.00000
|
|
63 9PZ 0.00000 0.00000 0.00000 0.00000 -2.18097
|
|
64 10D 0 0.00000 0.00000 0.00000 0.00000 -0.00714
|
|
65 10D+1 -0.01640 0.00000 0.00000 0.01092 0.00000
|
|
66 10D-1 0.00000 -0.01640 0.01092 0.00000 0.00000
|
|
67 10D+2 0.00000 0.01082 0.01236 0.00000 0.00000
|
|
68 10D-2 0.01082 0.00000 0.00000 0.01236 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00000 -0.01094
|
|
70 11D+1 -0.03427 0.00000 0.00000 -0.13895 0.00000
|
|
71 11D-1 0.00000 -0.03427 -0.13895 0.00000 0.00000
|
|
72 11D+2 0.00000 0.11928 -0.26297 0.00000 0.00000
|
|
73 11D-2 0.11928 0.00000 0.00000 -0.26297 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00000 -0.15419
|
|
75 12D+1 0.76835 0.00000 0.00000 -1.92182 0.00000
|
|
76 12D-1 0.00000 0.76835 -1.92182 0.00000 0.00000
|
|
77 12D+2 0.00000 -1.56029 -3.18193 0.00000 0.00000
|
|
78 12D-2 -1.56029 0.00000 0.00000 -3.18193 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 -0.00232
|
|
80 13F+1 -0.00699 0.00000 0.00000 0.00503 0.00000
|
|
81 13F-1 0.00000 -0.00699 0.00503 0.00000 0.00000
|
|
82 13F+2 0.00000 -0.00095 0.00108 0.00000 0.00000
|
|
83 13F-2 -0.00095 0.00000 0.00000 0.00108 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 -0.00424
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00239
|
|
87 14F+1 -0.01688 0.00000 0.00000 0.08854 0.00000
|
|
88 14F-1 0.00000 -0.01688 0.08854 0.00000 0.00000
|
|
89 14F+2 0.00000 -0.05153 0.02763 0.00000 0.00000
|
|
90 14F-2 -0.05153 0.00000 0.00000 0.02763 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.07834
|
|
93 3 H 1S 0.00000 0.03160 -0.00292 0.00000 0.02057
|
|
94 2S 0.00000 -0.09415 0.13156 0.00000 -0.19736
|
|
95 3S 0.00000 -1.38794 1.45709 0.00000 0.09133
|
|
96 4S 0.00000 0.12398 0.02181 0.00000 -0.00113
|
|
97 5PX -0.00199 0.00000 0.00000 0.00534 0.00000
|
|
98 5PY 0.00000 -0.00132 -0.00563 0.00000 0.00240
|
|
99 5PZ 0.00000 0.00069 0.00419 0.00000 0.00784
|
|
100 6PX -0.00475 0.00000 0.00000 -0.15692 0.00000
|
|
101 6PY 0.00000 0.17945 0.06216 0.00000 0.00160
|
|
102 6PZ 0.00000 0.10328 -0.15915 0.00000 -0.09004
|
|
103 7PX -0.71657 0.00000 0.00000 -2.78054 0.00000
|
|
104 7PY 0.00000 1.93672 1.16851 0.00000 0.45489
|
|
105 7PZ 0.00000 1.56645 -2.37032 0.00000 -1.12720
|
|
106 8D 0 0.00000 0.00147 -0.00067 0.00000 -0.00500
|
|
107 8D+1 -0.00177 0.00000 0.00000 0.00001 0.00000
|
|
108 8D-1 0.00000 -0.00358 0.00295 0.00000 -0.00143
|
|
109 8D+2 0.00000 0.00450 0.00254 0.00000 -0.00265
|
|
110 8D-2 0.00064 0.00000 0.00000 0.00558 0.00000
|
|
111 9D 0 0.00000 0.00329 0.18026 0.00000 0.07812
|
|
112 9D+1 0.06172 0.00000 0.00000 0.02514 0.00000
|
|
113 9D-1 0.00000 -0.16003 0.09349 0.00000 0.11526
|
|
114 9D+2 0.00000 0.09790 0.06941 0.00000 0.02291
|
|
115 9D-2 -0.00878 0.00000 0.00000 0.17380 0.00000
|
|
116 4 H 1S -0.02737 -0.01580 0.00146 0.00253 0.02057
|
|
117 2S 0.08154 0.04708 -0.06578 -0.11393 -0.19736
|
|
118 3S 1.20199 0.69397 -0.72854 -1.26187 0.09133
|
|
119 4S -0.10737 -0.06199 -0.01090 -0.01889 -0.00113
|
|
120 5PX -0.00149 0.00029 -0.00475 -0.00288 -0.00207
|
|
121 5PY 0.00029 -0.00183 0.00260 -0.00475 -0.00120
|
|
122 5PZ -0.00060 -0.00035 -0.00209 -0.00363 0.00784
|
|
123 6PX 0.13340 0.07976 0.09486 0.00739 -0.00139
|
|
124 6PY 0.07976 0.04130 -0.10215 0.09486 -0.00080
|
|
125 6PZ -0.08944 -0.05164 0.07958 0.13783 -0.09004
|
|
126 7PX 1.27340 1.14891 1.70999 0.18124 -0.39394
|
|
127 7PY 1.14891 -0.05325 -1.79328 1.70999 -0.22744
|
|
128 7PZ -1.35658 -0.78322 1.18516 2.05276 -1.12720
|
|
129 8D 0 -0.00127 -0.00074 0.00034 0.00058 -0.00500
|
|
130 8D+1 -0.00312 -0.00078 0.00127 0.00222 0.00124
|
|
131 8D-1 -0.00078 -0.00222 0.00075 0.00127 0.00072
|
|
132 8D+2 0.00167 0.00161 0.00482 -0.00132 0.00133
|
|
133 8D-2 0.00354 0.00167 -0.00132 0.00330 0.00230
|
|
134 9D 0 -0.00285 -0.00165 -0.09013 -0.15611 0.07812
|
|
135 9D+1 -0.10460 -0.09602 0.02960 0.07640 -0.09982
|
|
136 9D-1 -0.09602 0.00628 0.04223 0.02960 -0.05763
|
|
137 9D+2 0.04619 0.01789 0.14770 -0.04520 -0.01145
|
|
138 9D-2 0.07123 0.04619 -0.04520 0.09551 -0.01984
|
|
139 5 H 1S 0.02737 -0.01580 0.00146 -0.00253 0.02057
|
|
140 2S -0.08154 0.04708 -0.06578 0.11393 -0.19736
|
|
141 3S -1.20199 0.69397 -0.72854 1.26187 0.09133
|
|
142 4S 0.10737 -0.06199 -0.01090 0.01889 -0.00113
|
|
143 5PX -0.00149 -0.00029 0.00475 -0.00288 0.00207
|
|
144 5PY -0.00029 -0.00183 0.00260 0.00475 -0.00120
|
|
145 5PZ 0.00060 -0.00035 -0.00209 0.00363 0.00784
|
|
146 6PX 0.13340 -0.07976 -0.09486 0.00739 0.00139
|
|
147 6PY -0.07976 0.04130 -0.10215 -0.09486 -0.00080
|
|
148 6PZ 0.08944 -0.05164 0.07958 -0.13783 -0.09004
|
|
149 7PX 1.27340 -1.14891 -1.70999 0.18124 0.39394
|
|
150 7PY -1.14891 -0.05325 -1.79328 -1.70999 -0.22744
|
|
151 7PZ 1.35658 -0.78322 1.18516 -2.05276 -1.12720
|
|
152 8D 0 0.00127 -0.00074 0.00034 -0.00058 -0.00500
|
|
153 8D+1 -0.00312 0.00078 -0.00127 0.00222 -0.00124
|
|
154 8D-1 0.00078 -0.00222 0.00075 -0.00127 0.00072
|
|
155 8D+2 -0.00167 0.00161 0.00482 0.00132 0.00133
|
|
156 8D-2 0.00354 -0.00167 0.00132 0.00330 -0.00230
|
|
157 9D 0 0.00285 -0.00165 -0.09013 0.15611 0.07812
|
|
158 9D+1 -0.10460 0.09602 -0.02960 0.07640 0.09982
|
|
159 9D-1 0.09602 0.00628 0.04223 -0.02960 -0.05763
|
|
160 9D+2 -0.04619 0.01789 0.14770 0.04520 -0.01145
|
|
161 9D-2 0.07123 -0.04619 0.04520 0.09551 0.01984
|
|
162 6 H 1S 0.00000 -0.03160 0.00292 0.00000 0.02057
|
|
163 2S 0.00000 0.09415 -0.13156 0.00000 -0.19736
|
|
164 3S 0.00000 1.38794 -1.45709 0.00000 0.09133
|
|
165 4S 0.00000 -0.12398 -0.02181 0.00000 -0.00113
|
|
166 5PX -0.00199 0.00000 0.00000 0.00534 0.00000
|
|
167 5PY 0.00000 -0.00132 -0.00563 0.00000 -0.00240
|
|
168 5PZ 0.00000 0.00069 0.00419 0.00000 -0.00784
|
|
169 6PX -0.00475 0.00000 0.00000 -0.15692 0.00000
|
|
170 6PY 0.00000 0.17945 0.06216 0.00000 -0.00160
|
|
171 6PZ 0.00000 0.10328 -0.15915 0.00000 0.09004
|
|
172 7PX -0.71657 0.00000 0.00000 -2.78054 0.00000
|
|
173 7PY 0.00000 1.93672 1.16851 0.00000 -0.45489
|
|
174 7PZ 0.00000 1.56645 -2.37032 0.00000 1.12720
|
|
175 8D 0 0.00000 -0.00147 0.00067 0.00000 -0.00500
|
|
176 8D+1 0.00177 0.00000 0.00000 -0.00001 0.00000
|
|
177 8D-1 0.00000 0.00358 -0.00295 0.00000 -0.00143
|
|
178 8D+2 0.00000 -0.00450 -0.00254 0.00000 -0.00265
|
|
179 8D-2 -0.00064 0.00000 0.00000 -0.00558 0.00000
|
|
180 9D 0 0.00000 -0.00329 -0.18026 0.00000 0.07812
|
|
181 9D+1 -0.06172 0.00000 0.00000 -0.02514 0.00000
|
|
182 9D-1 0.00000 0.16003 -0.09349 0.00000 0.11526
|
|
183 9D+2 0.00000 -0.09790 -0.06941 0.00000 0.02291
|
|
184 9D-2 0.00878 0.00000 0.00000 -0.17380 0.00000
|
|
185 7 H 1S -0.02737 0.01580 -0.00146 0.00253 0.02057
|
|
186 2S 0.08154 -0.04708 0.06578 -0.11393 -0.19736
|
|
187 3S 1.20199 -0.69397 0.72854 -1.26187 0.09133
|
|
188 4S -0.10737 0.06199 0.01090 -0.01889 -0.00113
|
|
189 5PX -0.00149 -0.00029 0.00475 -0.00288 -0.00207
|
|
190 5PY -0.00029 -0.00183 0.00260 0.00475 0.00120
|
|
191 5PZ 0.00060 -0.00035 -0.00209 0.00363 -0.00784
|
|
192 6PX 0.13340 -0.07976 -0.09486 0.00739 -0.00139
|
|
193 6PY -0.07976 0.04130 -0.10215 -0.09486 0.00080
|
|
194 6PZ 0.08944 -0.05164 0.07958 -0.13783 0.09004
|
|
195 7PX 1.27340 -1.14891 -1.70999 0.18124 -0.39394
|
|
196 7PY -1.14891 -0.05325 -1.79328 -1.70999 0.22744
|
|
197 7PZ 1.35658 -0.78322 1.18516 -2.05276 1.12720
|
|
198 8D 0 -0.00127 0.00074 -0.00034 0.00058 -0.00500
|
|
199 8D+1 0.00312 -0.00078 0.00127 -0.00222 -0.00124
|
|
200 8D-1 -0.00078 0.00222 -0.00075 0.00127 0.00072
|
|
201 8D+2 0.00167 -0.00161 -0.00482 -0.00132 0.00133
|
|
202 8D-2 -0.00354 0.00167 -0.00132 -0.00330 -0.00230
|
|
203 9D 0 -0.00285 0.00165 0.09013 -0.15611 0.07812
|
|
204 9D+1 0.10460 -0.09602 0.02960 -0.07640 0.09982
|
|
205 9D-1 -0.09602 -0.00628 -0.04223 0.02960 -0.05763
|
|
206 9D+2 0.04619 -0.01789 -0.14770 -0.04520 -0.01145
|
|
207 9D-2 -0.07123 0.04619 -0.04520 -0.09551 0.01984
|
|
208 8 H 1S 0.02737 0.01580 -0.00146 -0.00253 0.02057
|
|
209 2S -0.08154 -0.04708 0.06578 0.11393 -0.19736
|
|
210 3S -1.20199 -0.69397 0.72854 1.26187 0.09133
|
|
211 4S 0.10737 0.06199 0.01090 0.01889 -0.00113
|
|
212 5PX -0.00149 0.00029 -0.00475 -0.00288 0.00207
|
|
213 5PY 0.00029 -0.00183 0.00260 -0.00475 0.00120
|
|
214 5PZ -0.00060 -0.00035 -0.00209 -0.00363 -0.00784
|
|
215 6PX 0.13340 0.07976 0.09486 0.00739 0.00139
|
|
216 6PY 0.07976 0.04130 -0.10215 0.09486 0.00080
|
|
217 6PZ -0.08944 -0.05164 0.07958 0.13783 0.09004
|
|
218 7PX 1.27340 1.14891 1.70999 0.18124 0.39394
|
|
219 7PY 1.14891 -0.05325 -1.79328 1.70999 0.22744
|
|
220 7PZ -1.35658 -0.78322 1.18516 2.05276 1.12720
|
|
221 8D 0 0.00127 0.00074 -0.00034 -0.00058 -0.00500
|
|
222 8D+1 0.00312 0.00078 -0.00127 -0.00222 0.00124
|
|
223 8D-1 0.00078 0.00222 -0.00075 -0.00127 0.00072
|
|
224 8D+2 -0.00167 -0.00161 -0.00482 0.00132 0.00133
|
|
225 8D-2 -0.00354 -0.00167 0.00132 -0.00330 0.00230
|
|
226 9D 0 0.00285 0.00165 0.09013 0.15611 0.07812
|
|
227 9D+1 0.10460 0.09602 -0.02960 -0.07640 -0.09982
|
|
228 9D-1 0.09602 -0.00628 -0.04223 -0.02960 -0.05763
|
|
229 9D+2 -0.04619 -0.01789 -0.14770 0.04520 -0.01145
|
|
230 9D-2 -0.07123 -0.04619 0.04520 -0.09551 -0.01984
|
|
31 32 33 34 35
|
|
(A2U)--V (EG)--V (EG)--V (A2U)--V (A1U)--V
|
|
Eigenvalues -- 0.31167 0.32589 0.32589 0.32833 0.33260
|
|
1 1 C 1S 0.01745 0.00000 0.00000 -0.03480 0.00000
|
|
2 2S -0.11786 0.00000 0.00000 0.08016 0.00000
|
|
3 3S -0.07713 0.00000 0.00000 0.03642 0.00000
|
|
4 4S 2.72809 0.00000 0.00000 -8.34561 0.00000
|
|
5 5S 16.44935 0.00000 0.00000 10.43980 0.00000
|
|
6 6PX 0.00000 0.00000 0.06122 0.00000 0.00000
|
|
7 6PY 0.00000 0.06122 0.00000 0.00000 0.00000
|
|
8 6PZ 0.07252 0.00000 0.00000 -0.01773 0.00000
|
|
9 7PX 0.00000 0.00000 -0.30551 0.00000 0.00000
|
|
10 7PY 0.00000 -0.30551 0.00000 0.00000 0.00000
|
|
11 7PZ -0.07748 0.00000 0.00000 -0.15978 0.00000
|
|
12 8PX 0.00000 0.00000 1.33789 0.00000 0.00000
|
|
13 8PY 0.00000 1.33789 0.00000 0.00000 0.00000
|
|
14 8PZ -6.81127 0.00000 0.00000 6.03440 0.00000
|
|
15 9PX 0.00000 0.00000 4.46949 0.00000 0.00000
|
|
16 9PY 0.00000 4.46949 0.00000 0.00000 0.00000
|
|
17 9PZ -7.09566 0.00000 0.00000 0.09166 0.00000
|
|
18 10D 0 0.00725 0.00000 0.00000 -0.00062 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.00447 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.00447 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 -0.00794 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 -0.00794 0.00000 0.00000
|
|
23 11D 0 0.21622 0.00000 0.00000 0.05084 0.00000
|
|
24 11D+1 0.00000 0.00000 -0.16757 0.00000 0.00000
|
|
25 11D-1 0.00000 -0.16757 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.31821 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.31821 0.00000 0.00000
|
|
28 12D 0 1.30849 0.00000 0.00000 -2.43069 0.00000
|
|
29 12D+1 0.00000 0.00000 1.06700 0.00000 0.00000
|
|
30 12D-1 0.00000 1.06700 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.58183 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.58183 0.00000 0.00000
|
|
33 13F 0 -0.01012 0.00000 0.00000 0.01871 0.00000
|
|
34 13F+1 0.00000 0.00000 -0.00624 0.00000 0.00000
|
|
35 13F-1 0.00000 -0.00624 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.01076 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.01076 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.00917
|
|
39 13F-3 0.00189 0.00000 0.00000 0.00840 0.00000
|
|
40 14F 0 -0.09426 0.00000 0.00000 -0.18234 0.00000
|
|
41 14F+1 0.00000 0.00000 0.23819 0.00000 0.00000
|
|
42 14F-1 0.00000 0.23819 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.07346 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.07346 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.17669
|
|
46 14F-3 -0.02644 0.00000 0.00000 0.14496 0.00000
|
|
47 2 C 1S -0.01745 0.00000 0.00000 0.03480 0.00000
|
|
48 2S 0.11786 0.00000 0.00000 -0.08016 0.00000
|
|
49 3S 0.07713 0.00000 0.00000 -0.03642 0.00000
|
|
50 4S -2.72809 0.00000 0.00000 8.34561 0.00000
|
|
51 5S -16.44935 0.00000 0.00000 -10.43980 0.00000
|
|
52 6PX 0.00000 0.00000 -0.06122 0.00000 0.00000
|
|
53 6PY 0.00000 -0.06122 0.00000 0.00000 0.00000
|
|
54 6PZ 0.07252 0.00000 0.00000 -0.01773 0.00000
|
|
55 7PX 0.00000 0.00000 0.30551 0.00000 0.00000
|
|
56 7PY 0.00000 0.30551 0.00000 0.00000 0.00000
|
|
57 7PZ -0.07748 0.00000 0.00000 -0.15978 0.00000
|
|
58 8PX 0.00000 0.00000 -1.33789 0.00000 0.00000
|
|
59 8PY 0.00000 -1.33789 0.00000 0.00000 0.00000
|
|
60 8PZ -6.81127 0.00000 0.00000 6.03440 0.00000
|
|
61 9PX 0.00000 0.00000 -4.46949 0.00000 0.00000
|
|
62 9PY 0.00000 -4.46949 0.00000 0.00000 0.00000
|
|
63 9PZ -7.09566 0.00000 0.00000 0.09166 0.00000
|
|
64 10D 0 -0.00725 0.00000 0.00000 0.00062 0.00000
|
|
65 10D+1 0.00000 0.00000 -0.00447 0.00000 0.00000
|
|
66 10D-1 0.00000 -0.00447 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 -0.00794 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 -0.00794 0.00000 0.00000
|
|
69 11D 0 -0.21622 0.00000 0.00000 -0.05084 0.00000
|
|
70 11D+1 0.00000 0.00000 -0.16757 0.00000 0.00000
|
|
71 11D-1 0.00000 -0.16757 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.31821 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.31821 0.00000 0.00000
|
|
74 12D 0 -1.30849 0.00000 0.00000 2.43069 0.00000
|
|
75 12D+1 0.00000 0.00000 1.06700 0.00000 0.00000
|
|
76 12D-1 0.00000 1.06700 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.58183 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.58183 0.00000 0.00000
|
|
79 13F 0 -0.01012 0.00000 0.00000 0.01871 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00624 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00624 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 -0.01076 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 -0.01076 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 -0.00917
|
|
85 13F-3 0.00189 0.00000 0.00000 0.00840 0.00000
|
|
86 14F 0 -0.09426 0.00000 0.00000 -0.18234 0.00000
|
|
87 14F+1 0.00000 0.00000 -0.23819 0.00000 0.00000
|
|
88 14F-1 0.00000 -0.23819 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 -0.07346 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 -0.07346 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.17669
|
|
92 14F-3 -0.02644 0.00000 0.00000 0.14496 0.00000
|
|
93 3 H 1S -0.01864 0.02906 0.00000 -0.01420 0.00000
|
|
94 2S -0.09679 0.40437 0.00000 0.19036 0.00000
|
|
95 3S 1.89629 1.96959 0.00000 -2.65906 0.00000
|
|
96 4S 2.23706 -1.93074 0.00000 -0.75657 0.00000
|
|
97 5PX 0.00000 0.00000 0.00385 0.00000 -0.00680
|
|
98 5PY 0.00019 0.00033 0.00000 -0.00772 0.00000
|
|
99 5PZ -0.00150 0.00126 0.00000 0.00487 0.00000
|
|
100 6PX 0.00000 0.00000 -0.14199 0.00000 0.13146
|
|
101 6PY -0.00934 -0.27258 0.00000 -0.03624 0.00000
|
|
102 6PZ 0.06267 -0.20760 0.00000 -0.16350 0.00000
|
|
103 7PX 0.00000 0.00000 -2.02848 0.00000 1.50658
|
|
104 7PY -1.13285 -1.99738 0.00000 -0.68438 0.00000
|
|
105 7PZ 0.09562 -1.86827 0.00000 -0.53740 0.00000
|
|
106 8D 0 0.00123 -0.00541 0.00000 -0.00044 0.00000
|
|
107 8D+1 0.00000 0.00000 0.00209 0.00000 -0.00291
|
|
108 8D-1 -0.00016 0.00624 0.00000 0.00444 0.00000
|
|
109 8D+2 0.00431 -0.00581 0.00000 0.00243 0.00000
|
|
110 8D-2 0.00000 0.00000 -0.00080 0.00000 0.00905
|
|
111 9D 0 -0.01032 -0.03340 0.00000 0.11465 0.00000
|
|
112 9D+1 0.00000 0.00000 -0.03766 0.00000 -0.04586
|
|
113 9D-1 -0.02200 0.25231 0.00000 0.05742 0.00000
|
|
114 9D+2 -0.06584 -0.17994 0.00000 -0.15390 0.00000
|
|
115 9D-2 0.00000 0.00000 0.19343 0.00000 -0.25528
|
|
116 4 H 1S -0.01864 -0.01453 -0.02517 -0.01420 0.00000
|
|
117 2S -0.09679 -0.20218 -0.35019 0.19036 0.00000
|
|
118 3S 1.89629 -0.98479 -1.70571 -2.65906 0.00000
|
|
119 4S 2.23706 0.96537 1.67207 -0.75657 0.00000
|
|
120 5PX -0.00016 -0.00152 0.00121 0.00668 0.00340
|
|
121 5PY -0.00009 0.00297 -0.00152 0.00386 -0.00589
|
|
122 5PZ -0.00150 -0.00063 -0.00109 0.00487 0.00000
|
|
123 6PX 0.00808 -0.05655 -0.23993 0.03139 -0.06573
|
|
124 6PY 0.00467 -0.17463 -0.05655 0.01812 0.11385
|
|
125 6PZ 0.06267 0.10380 0.17979 -0.16350 0.00000
|
|
126 7PX 0.98108 0.01346 -2.00516 0.59269 -0.75329
|
|
127 7PY 0.56643 -2.02071 0.01346 0.34219 1.30473
|
|
128 7PZ 0.09562 0.93413 1.61797 -0.53740 0.00000
|
|
129 8D 0 0.00123 0.00271 0.00469 -0.00044 0.00000
|
|
130 8D+1 0.00014 0.00180 0.00520 -0.00384 0.00146
|
|
131 8D-1 0.00008 0.00313 0.00180 -0.00222 -0.00252
|
|
132 8D+2 -0.00215 -0.00206 -0.00217 -0.00122 0.00784
|
|
133 8D-2 -0.00373 -0.00217 -0.00456 -0.00211 -0.00452
|
|
134 9D 0 -0.01032 0.01670 0.02893 0.11465 0.00000
|
|
135 9D+1 0.01906 0.12556 0.17982 -0.04973 0.02293
|
|
136 9D-1 0.01100 0.03483 0.12556 -0.02871 -0.03971
|
|
137 9D+2 0.03292 0.10009 -0.16167 0.07695 -0.22108
|
|
138 9D-2 0.05702 -0.16167 -0.08660 0.13328 0.12764
|
|
139 5 H 1S -0.01864 -0.01453 0.02517 -0.01420 0.00000
|
|
140 2S -0.09679 -0.20218 0.35019 0.19036 0.00000
|
|
141 3S 1.89629 -0.98479 1.70571 -2.65906 0.00000
|
|
142 4S 2.23706 0.96537 -1.67207 -0.75657 0.00000
|
|
143 5PX 0.00016 0.00152 0.00121 -0.00668 0.00340
|
|
144 5PY -0.00009 0.00297 0.00152 0.00386 0.00589
|
|
145 5PZ -0.00150 -0.00063 0.00109 0.00487 0.00000
|
|
146 6PX -0.00808 0.05655 -0.23993 -0.03139 -0.06573
|
|
147 6PY 0.00467 -0.17463 0.05655 0.01812 -0.11385
|
|
148 6PZ 0.06267 0.10380 -0.17979 -0.16350 0.00000
|
|
149 7PX -0.98108 -0.01346 -2.00516 -0.59269 -0.75329
|
|
150 7PY 0.56643 -2.02071 -0.01346 0.34219 -1.30473
|
|
151 7PZ 0.09562 0.93413 -1.61797 -0.53740 0.00000
|
|
152 8D 0 0.00123 0.00271 -0.00469 -0.00044 0.00000
|
|
153 8D+1 -0.00014 -0.00180 0.00520 0.00384 0.00146
|
|
154 8D-1 0.00008 0.00313 -0.00180 -0.00222 0.00252
|
|
155 8D+2 -0.00215 -0.00206 0.00217 -0.00122 -0.00784
|
|
156 8D-2 0.00373 0.00217 -0.00456 0.00211 -0.00452
|
|
157 9D 0 -0.01032 0.01670 -0.02893 0.11465 0.00000
|
|
158 9D+1 -0.01906 -0.12556 0.17982 0.04973 0.02293
|
|
159 9D-1 0.01100 0.03483 -0.12556 -0.02871 0.03971
|
|
160 9D+2 0.03292 0.10009 0.16167 0.07695 0.22108
|
|
161 9D-2 -0.05702 0.16167 -0.08660 -0.13328 0.12764
|
|
162 6 H 1S 0.01864 0.02906 0.00000 0.01420 0.00000
|
|
163 2S 0.09679 0.40437 0.00000 -0.19036 0.00000
|
|
164 3S -1.89629 1.96959 0.00000 2.65906 0.00000
|
|
165 4S -2.23706 -1.93074 0.00000 0.75657 0.00000
|
|
166 5PX 0.00000 0.00000 -0.00385 0.00000 -0.00680
|
|
167 5PY 0.00019 -0.00033 0.00000 -0.00772 0.00000
|
|
168 5PZ -0.00150 -0.00126 0.00000 0.00487 0.00000
|
|
169 6PX 0.00000 0.00000 0.14199 0.00000 0.13146
|
|
170 6PY -0.00934 0.27258 0.00000 -0.03624 0.00000
|
|
171 6PZ 0.06267 0.20760 0.00000 -0.16350 0.00000
|
|
172 7PX 0.00000 0.00000 2.02848 0.00000 1.50658
|
|
173 7PY -1.13285 1.99738 0.00000 -0.68438 0.00000
|
|
174 7PZ 0.09562 1.86827 0.00000 -0.53740 0.00000
|
|
175 8D 0 -0.00123 -0.00541 0.00000 0.00044 0.00000
|
|
176 8D+1 0.00000 0.00000 0.00209 0.00000 0.00291
|
|
177 8D-1 0.00016 0.00624 0.00000 -0.00444 0.00000
|
|
178 8D+2 -0.00431 -0.00581 0.00000 -0.00243 0.00000
|
|
179 8D-2 0.00000 0.00000 -0.00080 0.00000 -0.00905
|
|
180 9D 0 0.01032 -0.03340 0.00000 -0.11465 0.00000
|
|
181 9D+1 0.00000 0.00000 -0.03766 0.00000 0.04586
|
|
182 9D-1 0.02200 0.25231 0.00000 -0.05742 0.00000
|
|
183 9D+2 0.06584 -0.17994 0.00000 0.15390 0.00000
|
|
184 9D-2 0.00000 0.00000 0.19343 0.00000 0.25528
|
|
185 7 H 1S 0.01864 -0.01453 0.02517 0.01420 0.00000
|
|
186 2S 0.09679 -0.20218 0.35019 -0.19036 0.00000
|
|
187 3S -1.89629 -0.98479 1.70571 2.65906 0.00000
|
|
188 4S -2.23706 0.96537 -1.67207 0.75657 0.00000
|
|
189 5PX 0.00016 -0.00152 -0.00121 -0.00668 0.00340
|
|
190 5PY -0.00009 -0.00297 -0.00152 0.00386 0.00589
|
|
191 5PZ -0.00150 0.00063 -0.00109 0.00487 0.00000
|
|
192 6PX -0.00808 -0.05655 0.23993 -0.03139 -0.06573
|
|
193 6PY 0.00467 0.17463 -0.05655 0.01812 -0.11385
|
|
194 6PZ 0.06267 -0.10380 0.17979 -0.16350 0.00000
|
|
195 7PX -0.98108 0.01346 2.00516 -0.59269 -0.75329
|
|
196 7PY 0.56643 2.02071 0.01346 0.34219 -1.30473
|
|
197 7PZ 0.09562 -0.93413 1.61797 -0.53740 0.00000
|
|
198 8D 0 -0.00123 0.00271 -0.00469 0.00044 0.00000
|
|
199 8D+1 0.00014 -0.00180 0.00520 -0.00384 -0.00146
|
|
200 8D-1 -0.00008 0.00313 -0.00180 0.00222 -0.00252
|
|
201 8D+2 0.00215 -0.00206 0.00217 0.00122 0.00784
|
|
202 8D-2 -0.00373 0.00217 -0.00456 -0.00211 0.00452
|
|
203 9D 0 0.01032 0.01670 -0.02893 -0.11465 0.00000
|
|
204 9D+1 0.01906 -0.12556 0.17982 -0.04973 -0.02293
|
|
205 9D-1 -0.01100 0.03483 -0.12556 0.02871 -0.03971
|
|
206 9D+2 -0.03292 0.10009 0.16167 -0.07695 -0.22108
|
|
207 9D-2 0.05702 0.16167 -0.08660 0.13328 -0.12764
|
|
208 8 H 1S 0.01864 -0.01453 -0.02517 0.01420 0.00000
|
|
209 2S 0.09679 -0.20218 -0.35019 -0.19036 0.00000
|
|
210 3S -1.89629 -0.98479 -1.70571 2.65906 0.00000
|
|
211 4S -2.23706 0.96537 1.67207 0.75657 0.00000
|
|
212 5PX -0.00016 0.00152 -0.00121 0.00668 0.00340
|
|
213 5PY -0.00009 -0.00297 0.00152 0.00386 -0.00589
|
|
214 5PZ -0.00150 0.00063 0.00109 0.00487 0.00000
|
|
215 6PX 0.00808 0.05655 0.23993 0.03139 -0.06573
|
|
216 6PY 0.00467 0.17463 0.05655 0.01812 0.11385
|
|
217 6PZ 0.06267 -0.10380 -0.17979 -0.16350 0.00000
|
|
218 7PX 0.98108 -0.01346 2.00516 0.59269 -0.75329
|
|
219 7PY 0.56643 2.02071 -0.01346 0.34219 1.30473
|
|
220 7PZ 0.09562 -0.93413 -1.61797 -0.53740 0.00000
|
|
221 8D 0 -0.00123 0.00271 0.00469 0.00044 0.00000
|
|
222 8D+1 -0.00014 0.00180 0.00520 0.00384 -0.00146
|
|
223 8D-1 -0.00008 0.00313 0.00180 0.00222 0.00252
|
|
224 8D+2 0.00215 -0.00206 -0.00217 0.00122 -0.00784
|
|
225 8D-2 0.00373 -0.00217 -0.00456 0.00211 0.00452
|
|
226 9D 0 0.01032 0.01670 0.02893 -0.11465 0.00000
|
|
227 9D+1 -0.01906 0.12556 0.17982 0.04973 -0.02293
|
|
228 9D-1 -0.01100 0.03483 0.12556 0.02871 0.03971
|
|
229 9D+2 -0.03292 0.10009 -0.16167 -0.07695 0.22108
|
|
230 9D-2 -0.05702 -0.16167 -0.08660 -0.13328 -0.12764
|
|
36 37 38 39 40
|
|
(EU)--V (EU)--V (A1G)--V (EG)--V (EG)--V
|
|
Eigenvalues -- 0.36575 0.36575 0.37893 0.39522 0.39522
|
|
1 1 C 1S 0.00000 0.00000 -0.04903 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.07274 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.08125 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 6.38995 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 7.28772 0.00000 0.00000
|
|
6 6PX 0.00000 0.07515 0.00000 0.00000 0.01091
|
|
7 6PY 0.07515 0.00000 0.00000 -0.01091 0.00000
|
|
8 6PZ 0.00000 0.00000 0.04763 0.00000 0.00000
|
|
9 7PX 0.00000 0.23315 0.00000 0.00000 0.05009
|
|
10 7PY 0.23315 0.00000 0.00000 -0.05009 0.00000
|
|
11 7PZ 0.00000 0.00000 0.37151 0.00000 0.00000
|
|
12 8PX 0.00000 4.32546 0.00000 0.00000 -2.25551
|
|
13 8PY 4.32546 0.00000 0.00000 2.25551 0.00000
|
|
14 8PZ 0.00000 0.00000 2.50698 0.00000 0.00000
|
|
15 9PX 0.00000 3.82417 0.00000 0.00000 0.14956
|
|
16 9PY 3.82417 0.00000 0.00000 -0.14956 0.00000
|
|
17 9PZ 0.00000 0.00000 0.68498 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00089 0.00000 0.00000
|
|
19 10D+1 0.00000 -0.00271 0.00000 0.00000 -0.00638
|
|
20 10D-1 -0.00271 0.00000 0.00000 0.00638 0.00000
|
|
21 10D+2 -0.00768 0.00000 0.00000 -0.00342 0.00000
|
|
22 10D-2 0.00000 -0.00768 0.00000 0.00000 0.00342
|
|
23 11D 0 0.00000 0.00000 -0.20609 0.00000 0.00000
|
|
24 11D+1 0.00000 0.09672 0.00000 0.00000 0.16524
|
|
25 11D-1 0.09672 0.00000 0.00000 -0.16524 0.00000
|
|
26 11D+2 -0.09002 0.00000 0.00000 -0.01968 0.00000
|
|
27 11D-2 0.00000 -0.09002 0.00000 0.00000 0.01968
|
|
28 12D 0 0.00000 0.00000 -0.51600 0.00000 0.00000
|
|
29 12D+1 0.00000 0.81139 0.00000 0.00000 3.11878
|
|
30 12D-1 0.81139 0.00000 0.00000 -3.11878 0.00000
|
|
31 12D+2 -0.27935 0.00000 0.00000 -1.07022 0.00000
|
|
32 12D-2 0.00000 -0.27935 0.00000 0.00000 1.07022
|
|
33 13F 0 0.00000 0.00000 -0.01816 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00222 0.00000 0.00000 -0.00511
|
|
35 13F-1 0.00222 0.00000 0.00000 0.00511 0.00000
|
|
36 13F+2 -0.00895 0.00000 0.00000 -0.00536 0.00000
|
|
37 13F-2 0.00000 -0.00895 0.00000 0.00000 0.00536
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.02535 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 -0.14423 0.00000 0.00000
|
|
41 14F+1 0.00000 -0.09087 0.00000 0.00000 0.20706
|
|
42 14F-1 -0.09087 0.00000 0.00000 -0.20706 0.00000
|
|
43 14F+2 0.10160 0.00000 0.00000 0.07853 0.00000
|
|
44 14F-2 0.00000 0.10160 0.00000 0.00000 -0.07853
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 -0.18820 0.00000 0.00000
|
|
47 2 C 1S 0.00000 0.00000 -0.04903 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.07274 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 -0.08125 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 6.38995 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 7.28772 0.00000 0.00000
|
|
52 6PX 0.00000 0.07515 0.00000 0.00000 -0.01091
|
|
53 6PY 0.07515 0.00000 0.00000 0.01091 0.00000
|
|
54 6PZ 0.00000 0.00000 -0.04763 0.00000 0.00000
|
|
55 7PX 0.00000 0.23315 0.00000 0.00000 -0.05009
|
|
56 7PY 0.23315 0.00000 0.00000 0.05009 0.00000
|
|
57 7PZ 0.00000 0.00000 -0.37151 0.00000 0.00000
|
|
58 8PX 0.00000 4.32546 0.00000 0.00000 2.25551
|
|
59 8PY 4.32546 0.00000 0.00000 -2.25551 0.00000
|
|
60 8PZ 0.00000 0.00000 -2.50698 0.00000 0.00000
|
|
61 9PX 0.00000 3.82417 0.00000 0.00000 -0.14956
|
|
62 9PY 3.82417 0.00000 0.00000 0.14956 0.00000
|
|
63 9PZ 0.00000 0.00000 -0.68498 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 -0.00089 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00271 0.00000 0.00000 -0.00638
|
|
66 10D-1 0.00271 0.00000 0.00000 0.00638 0.00000
|
|
67 10D+2 0.00768 0.00000 0.00000 -0.00342 0.00000
|
|
68 10D-2 0.00000 0.00768 0.00000 0.00000 0.00342
|
|
69 11D 0 0.00000 0.00000 -0.20609 0.00000 0.00000
|
|
70 11D+1 0.00000 -0.09672 0.00000 0.00000 0.16524
|
|
71 11D-1 -0.09672 0.00000 0.00000 -0.16524 0.00000
|
|
72 11D+2 0.09002 0.00000 0.00000 -0.01968 0.00000
|
|
73 11D-2 0.00000 0.09002 0.00000 0.00000 0.01968
|
|
74 12D 0 0.00000 0.00000 -0.51600 0.00000 0.00000
|
|
75 12D+1 0.00000 -0.81139 0.00000 0.00000 3.11878
|
|
76 12D-1 -0.81139 0.00000 0.00000 -3.11878 0.00000
|
|
77 12D+2 0.27935 0.00000 0.00000 -1.07022 0.00000
|
|
78 12D-2 0.00000 0.27935 0.00000 0.00000 1.07022
|
|
79 13F 0 0.00000 0.00000 0.01816 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00222 0.00000 0.00000 0.00511
|
|
81 13F-1 0.00222 0.00000 0.00000 -0.00511 0.00000
|
|
82 13F+2 -0.00895 0.00000 0.00000 0.00536 0.00000
|
|
83 13F-2 0.00000 -0.00895 0.00000 0.00000 -0.00536
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.02535 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.14423 0.00000 0.00000
|
|
87 14F+1 0.00000 -0.09087 0.00000 0.00000 -0.20706
|
|
88 14F-1 -0.09087 0.00000 0.00000 0.20706 0.00000
|
|
89 14F+2 0.10160 0.00000 0.00000 -0.07853 0.00000
|
|
90 14F-2 0.00000 0.10160 0.00000 0.00000 0.07853
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.18820 0.00000 0.00000
|
|
93 3 H 1S 0.03508 0.00000 -0.00877 0.02215 0.00000
|
|
94 2S -0.42582 0.00000 -0.80885 -0.05661 0.00000
|
|
95 3S -3.47511 0.00000 -4.37054 2.50455 0.00000
|
|
96 4S -4.22602 0.00000 -0.63116 0.06850 0.00000
|
|
97 5PX 0.00000 0.00910 0.00000 0.00000 0.00072
|
|
98 5PY 0.00325 0.00000 -0.00611 0.01020 0.00000
|
|
99 5PZ -0.00803 0.00000 0.00312 -0.00929 0.00000
|
|
100 6PX 0.00000 -0.14002 0.00000 0.00000 0.02963
|
|
101 6PY 0.02297 0.00000 0.27449 -0.15831 0.00000
|
|
102 6PZ 0.15192 0.00000 0.09006 0.19334 0.00000
|
|
103 7PX 0.00000 -2.06190 0.00000 0.00000 -0.10328
|
|
104 7PY -1.07249 0.00000 -0.14911 -1.96550 0.00000
|
|
105 7PZ 0.54390 0.00000 -0.21133 3.30311 0.00000
|
|
106 8D 0 0.00585 0.00000 0.00555 0.00585 0.00000
|
|
107 8D+1 0.00000 -0.00386 0.00000 0.00000 0.00175
|
|
108 8D-1 -0.00439 0.00000 -0.01448 0.00334 0.00000
|
|
109 8D+2 0.00633 0.00000 0.01508 -0.00077 0.00000
|
|
110 8D-2 0.00000 -0.00396 0.00000 0.00000 0.00644
|
|
111 9D 0 -0.15144 0.00000 -0.00215 -0.26409 0.00000
|
|
112 9D+1 0.00000 0.05160 0.00000 0.00000 -0.08267
|
|
113 9D-1 -0.00129 0.00000 0.06487 -0.24222 0.00000
|
|
114 9D+2 -0.15018 0.00000 -0.05674 -0.16057 0.00000
|
|
115 9D-2 0.00000 0.20662 0.00000 0.00000 -0.08996
|
|
116 4 H 1S -0.01754 -0.03038 -0.00877 -0.01107 0.01918
|
|
117 2S 0.21291 0.36877 -0.80885 0.02831 -0.04903
|
|
118 3S 1.73756 3.00953 -4.37054 -1.25227 2.16900
|
|
119 4S 2.11301 3.65984 -0.63116 -0.03425 0.05932
|
|
120 5PX -0.00253 0.00471 0.00529 0.00473 -0.00747
|
|
121 5PY 0.00764 -0.00253 0.00305 0.00201 -0.00473
|
|
122 5PZ 0.00401 0.00695 0.00312 0.00465 -0.00805
|
|
123 6PX 0.07057 -0.01778 -0.23771 -0.05572 0.12614
|
|
124 6PY -0.09927 0.07057 -0.13724 -0.06180 0.05572
|
|
125 6PZ -0.07596 -0.13157 0.09006 -0.09667 0.16743
|
|
126 7PX 0.42842 -1.31984 0.12913 -0.89581 1.44831
|
|
127 7PY -1.81455 0.42842 0.07455 -0.41391 0.89581
|
|
128 7PZ -0.27195 -0.47104 -0.21133 -1.65155 2.86058
|
|
129 8D 0 -0.00292 -0.00507 0.00555 -0.00292 0.00507
|
|
130 8D+1 -0.00023 -0.00426 0.01254 0.00220 -0.00206
|
|
131 8D-1 -0.00399 -0.00023 0.00724 -0.00048 -0.00220
|
|
132 8D+2 -0.00139 0.00446 -0.00754 -0.00502 -0.00245
|
|
133 8D-2 0.00446 0.00376 -0.01306 0.00245 0.00218
|
|
134 9D 0 0.07572 0.13115 -0.00215 0.13204 -0.22871
|
|
135 9D+1 -0.02290 0.01193 -0.05618 -0.14068 0.16100
|
|
136 9D-1 0.03838 -0.02290 -0.03244 0.00145 0.14068
|
|
137 9D+2 0.11742 -0.15450 0.02837 0.02733 0.10848
|
|
138 9D-2 -0.15450 -0.06098 0.04914 -0.10848 0.09794
|
|
139 5 H 1S -0.01754 0.03038 -0.00877 -0.01107 -0.01918
|
|
140 2S 0.21291 -0.36877 -0.80885 0.02831 0.04903
|
|
141 3S 1.73756 -3.00953 -4.37054 -1.25227 -2.16900
|
|
142 4S 2.11301 -3.65984 -0.63116 -0.03425 -0.05932
|
|
143 5PX 0.00253 0.00471 -0.00529 -0.00473 -0.00747
|
|
144 5PY 0.00764 0.00253 0.00305 0.00201 0.00473
|
|
145 5PZ 0.00401 -0.00695 0.00312 0.00465 0.00805
|
|
146 6PX -0.07057 -0.01778 0.23771 0.05572 0.12614
|
|
147 6PY -0.09927 -0.07057 -0.13724 -0.06180 -0.05572
|
|
148 6PZ -0.07596 0.13157 0.09006 -0.09667 -0.16743
|
|
149 7PX -0.42842 -1.31984 -0.12913 0.89581 1.44831
|
|
150 7PY -1.81455 -0.42842 0.07455 -0.41391 -0.89581
|
|
151 7PZ -0.27195 0.47104 -0.21133 -1.65155 -2.86058
|
|
152 8D 0 -0.00292 0.00507 0.00555 -0.00292 -0.00507
|
|
153 8D+1 0.00023 -0.00426 -0.01254 -0.00220 -0.00206
|
|
154 8D-1 -0.00399 0.00023 0.00724 -0.00048 0.00220
|
|
155 8D+2 -0.00139 -0.00446 -0.00754 -0.00502 0.00245
|
|
156 8D-2 -0.00446 0.00376 0.01306 -0.00245 0.00218
|
|
157 9D 0 0.07572 -0.13115 -0.00215 0.13204 0.22871
|
|
158 9D+1 0.02290 0.01193 0.05618 0.14068 0.16100
|
|
159 9D-1 0.03838 0.02290 -0.03244 0.00145 -0.14068
|
|
160 9D+2 0.11742 0.15450 0.02837 0.02733 -0.10848
|
|
161 9D-2 0.15450 -0.06098 -0.04914 0.10848 0.09794
|
|
162 6 H 1S -0.03508 0.00000 -0.00877 0.02215 0.00000
|
|
163 2S 0.42582 0.00000 -0.80885 -0.05661 0.00000
|
|
164 3S 3.47511 0.00000 -4.37054 2.50455 0.00000
|
|
165 4S 4.22602 0.00000 -0.63116 0.06850 0.00000
|
|
166 5PX 0.00000 0.00910 0.00000 0.00000 -0.00072
|
|
167 5PY 0.00325 0.00000 0.00611 -0.01020 0.00000
|
|
168 5PZ -0.00803 0.00000 -0.00312 0.00929 0.00000
|
|
169 6PX 0.00000 -0.14002 0.00000 0.00000 -0.02963
|
|
170 6PY 0.02297 0.00000 -0.27449 0.15831 0.00000
|
|
171 6PZ 0.15192 0.00000 -0.09006 -0.19334 0.00000
|
|
172 7PX 0.00000 -2.06190 0.00000 0.00000 0.10328
|
|
173 7PY -1.07249 0.00000 0.14911 1.96550 0.00000
|
|
174 7PZ 0.54390 0.00000 0.21133 -3.30311 0.00000
|
|
175 8D 0 -0.00585 0.00000 0.00555 0.00585 0.00000
|
|
176 8D+1 0.00000 0.00386 0.00000 0.00000 0.00175
|
|
177 8D-1 0.00439 0.00000 -0.01448 0.00334 0.00000
|
|
178 8D+2 -0.00633 0.00000 0.01508 -0.00077 0.00000
|
|
179 8D-2 0.00000 0.00396 0.00000 0.00000 0.00644
|
|
180 9D 0 0.15144 0.00000 -0.00215 -0.26409 0.00000
|
|
181 9D+1 0.00000 -0.05160 0.00000 0.00000 -0.08267
|
|
182 9D-1 0.00129 0.00000 0.06487 -0.24222 0.00000
|
|
183 9D+2 0.15018 0.00000 -0.05674 -0.16057 0.00000
|
|
184 9D-2 0.00000 -0.20662 0.00000 0.00000 -0.08996
|
|
185 7 H 1S 0.01754 -0.03038 -0.00877 -0.01107 -0.01918
|
|
186 2S -0.21291 0.36877 -0.80885 0.02831 0.04903
|
|
187 3S -1.73756 3.00953 -4.37054 -1.25227 -2.16900
|
|
188 4S -2.11301 3.65984 -0.63116 -0.03425 -0.05932
|
|
189 5PX 0.00253 0.00471 0.00529 0.00473 0.00747
|
|
190 5PY 0.00764 0.00253 -0.00305 -0.00201 -0.00473
|
|
191 5PZ 0.00401 -0.00695 -0.00312 -0.00465 -0.00805
|
|
192 6PX -0.07057 -0.01778 -0.23771 -0.05572 -0.12614
|
|
193 6PY -0.09927 -0.07057 0.13724 0.06180 0.05572
|
|
194 6PZ -0.07596 0.13157 -0.09006 0.09667 0.16743
|
|
195 7PX -0.42842 -1.31984 0.12913 -0.89581 -1.44831
|
|
196 7PY -1.81455 -0.42842 -0.07455 0.41391 0.89581
|
|
197 7PZ -0.27195 0.47104 0.21133 1.65155 2.86058
|
|
198 8D 0 0.00292 -0.00507 0.00555 -0.00292 -0.00507
|
|
199 8D+1 -0.00023 0.00426 -0.01254 -0.00220 -0.00206
|
|
200 8D-1 0.00399 -0.00023 0.00724 -0.00048 0.00220
|
|
201 8D+2 0.00139 0.00446 -0.00754 -0.00502 0.00245
|
|
202 8D-2 0.00446 -0.00376 0.01306 -0.00245 0.00218
|
|
203 9D 0 -0.07572 0.13115 -0.00215 0.13204 0.22871
|
|
204 9D+1 -0.02290 -0.01193 0.05618 0.14068 0.16100
|
|
205 9D-1 -0.03838 -0.02290 -0.03244 0.00145 -0.14068
|
|
206 9D+2 -0.11742 -0.15450 0.02837 0.02733 -0.10848
|
|
207 9D-2 -0.15450 0.06098 -0.04914 0.10848 0.09794
|
|
208 8 H 1S 0.01754 0.03038 -0.00877 -0.01107 0.01918
|
|
209 2S -0.21291 -0.36877 -0.80885 0.02831 -0.04903
|
|
210 3S -1.73756 -3.00953 -4.37054 -1.25227 2.16900
|
|
211 4S -2.11301 -3.65984 -0.63116 -0.03425 0.05932
|
|
212 5PX -0.00253 0.00471 -0.00529 -0.00473 0.00747
|
|
213 5PY 0.00764 -0.00253 -0.00305 -0.00201 0.00473
|
|
214 5PZ 0.00401 0.00695 -0.00312 -0.00465 0.00805
|
|
215 6PX 0.07057 -0.01778 0.23771 0.05572 -0.12614
|
|
216 6PY -0.09927 0.07057 0.13724 0.06180 -0.05572
|
|
217 6PZ -0.07596 -0.13157 -0.09006 0.09667 -0.16743
|
|
218 7PX 0.42842 -1.31984 -0.12913 0.89581 -1.44831
|
|
219 7PY -1.81455 0.42842 -0.07455 0.41391 -0.89581
|
|
220 7PZ -0.27195 -0.47104 0.21133 1.65155 -2.86058
|
|
221 8D 0 0.00292 0.00507 0.00555 -0.00292 0.00507
|
|
222 8D+1 0.00023 0.00426 0.01254 0.00220 -0.00206
|
|
223 8D-1 0.00399 0.00023 0.00724 -0.00048 -0.00220
|
|
224 8D+2 0.00139 -0.00446 -0.00754 -0.00502 -0.00245
|
|
225 8D-2 -0.00446 -0.00376 -0.01306 0.00245 0.00218
|
|
226 9D 0 -0.07572 -0.13115 -0.00215 0.13204 -0.22871
|
|
227 9D+1 0.02290 -0.01193 -0.05618 -0.14068 0.16100
|
|
228 9D-1 -0.03838 0.02290 -0.03244 0.00145 0.14068
|
|
229 9D+2 -0.11742 0.15450 0.02837 0.02733 0.10848
|
|
230 9D-2 0.15450 0.06098 0.04914 -0.10848 0.09794
|
|
41 42 43 44 45
|
|
(A2G)--V (A1G)--V (A2U)--V (EU)--V (EU)--V
|
|
Eigenvalues -- 0.40466 0.41340 0.42678 0.44234 0.44234
|
|
1 1 C 1S 0.00000 -0.03754 -0.05610 0.00000 0.00000
|
|
2 2S 0.00000 0.16361 0.13859 0.00000 0.00000
|
|
3 3S 0.00000 -0.01740 -0.09313 0.00000 0.00000
|
|
4 4S 0.00000 15.48767 16.50239 0.00000 0.00000
|
|
5 5S 0.00000 2.85217 26.21946 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.08300 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.08300
|
|
8 6PZ 0.00000 0.01337 0.06702 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.54078 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 -0.54078
|
|
11 7PZ 0.00000 0.54152 0.23929 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 2.18596 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 -2.18596
|
|
14 8PZ 0.00000 2.43809 0.32965 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 -0.08579 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.08579
|
|
17 9PZ 0.00000 0.75351 -4.41303 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.00748 -0.01155 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.00910 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00910
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 -0.00778
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00778 0.00000
|
|
23 11D 0 0.00000 -0.17349 0.17862 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.03883 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.03883
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.16355
|
|
27 11D-2 0.00000 0.00000 0.00000 -0.16355 0.00000
|
|
28 12D 0 0.00000 -0.42714 2.25085 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 -2.26836 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 2.26836
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 -1.76508
|
|
32 12D-2 0.00000 0.00000 0.00000 1.76508 0.00000
|
|
33 13F 0 0.00000 -0.02264 -0.03309 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 -0.00898 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00898
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 -0.00442
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00442 0.00000
|
|
38 13F+3 -0.00432 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.02634 -0.02688 0.00000 0.00000
|
|
40 14F 0 0.00000 -0.21640 -0.21253 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 -0.01744 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.01744
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.04296
|
|
44 14F-2 0.00000 0.00000 0.00000 -0.04296 0.00000
|
|
45 14F+3 0.42340 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 -0.15299 -0.17165 0.00000 0.00000
|
|
47 2 C 1S 0.00000 -0.03754 0.05610 0.00000 0.00000
|
|
48 2S 0.00000 0.16361 -0.13859 0.00000 0.00000
|
|
49 3S 0.00000 -0.01740 0.09313 0.00000 0.00000
|
|
50 4S 0.00000 15.48767 -16.50239 0.00000 0.00000
|
|
51 5S 0.00000 2.85217 -26.21946 0.00000 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 0.08300 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 -0.08300
|
|
54 6PZ 0.00000 -0.01337 0.06702 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 0.54078 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 -0.54078
|
|
57 7PZ 0.00000 -0.54152 0.23929 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 2.18596 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 -2.18596
|
|
60 8PZ 0.00000 -2.43809 0.32965 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 -0.08579 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.08579
|
|
63 9PZ 0.00000 -0.75351 -4.41303 0.00000 0.00000
|
|
64 10D 0 0.00000 -0.00748 0.01155 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00910 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00910
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00778
|
|
68 10D-2 0.00000 0.00000 0.00000 -0.00778 0.00000
|
|
69 11D 0 0.00000 -0.17349 -0.17862 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.03883 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 -0.03883
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 -0.16355
|
|
73 11D-2 0.00000 0.00000 0.00000 0.16355 0.00000
|
|
74 12D 0 0.00000 -0.42714 -2.25085 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 2.26836 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 -2.26836
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 1.76508
|
|
78 12D-2 0.00000 0.00000 0.00000 -1.76508 0.00000
|
|
79 13F 0 0.00000 0.02264 -0.03309 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 -0.00898 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00898
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 -0.00442
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00442 0.00000
|
|
84 13F+3 0.00432 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.02634 -0.02688 0.00000 0.00000
|
|
86 14F 0 0.00000 0.21640 -0.21253 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 -0.01744 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.01744
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.04296
|
|
90 14F-2 0.00000 0.00000 0.00000 -0.04296 0.00000
|
|
91 14F+3 -0.42340 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.15299 -0.17165 0.00000 0.00000
|
|
93 3 H 1S 0.00000 0.02548 0.00406 0.00000 0.07870
|
|
94 2S 0.00000 -0.94846 -1.04697 0.00000 0.36238
|
|
95 3S 0.00000 -4.63220 -4.65287 0.00000 4.93275
|
|
96 4S 0.00000 -0.44558 0.01219 0.00000 0.44152
|
|
97 5PX -0.01249 0.00000 0.00000 0.00585 0.00000
|
|
98 5PY 0.00000 -0.00545 -0.00995 0.00000 0.01238
|
|
99 5PZ 0.00000 0.00208 0.00077 0.00000 0.01531
|
|
100 6PX 0.27521 0.00000 0.00000 0.02999 0.00000
|
|
101 6PY 0.00000 0.33782 0.35902 0.00000 -0.26198
|
|
102 6PZ 0.00000 0.10187 0.09078 0.00000 -0.17680
|
|
103 7PX 2.36324 0.00000 0.00000 -0.14883 0.00000
|
|
104 7PY 0.00000 2.18547 1.36448 0.00000 -2.67135
|
|
105 7PZ 0.00000 0.67056 -1.13051 0.00000 -3.11743
|
|
106 8D 0 0.00000 0.00556 0.00752 0.00000 -0.00412
|
|
107 8D+1 -0.00472 0.00000 0.00000 -0.00624 0.00000
|
|
108 8D-1 0.00000 -0.00453 -0.01335 0.00000 0.00665
|
|
109 8D+2 0.00000 0.00974 0.01126 0.00000 -0.00784
|
|
110 8D-2 0.00540 0.00000 0.00000 0.00057 0.00000
|
|
111 9D 0 0.00000 0.09319 0.05165 0.00000 0.04483
|
|
112 9D+1 -0.14919 0.00000 0.00000 0.09382 0.00000
|
|
113 9D-1 0.00000 -0.10967 0.11376 0.00000 0.25261
|
|
114 9D+2 0.00000 0.11237 0.08415 0.00000 -0.14929
|
|
115 9D-2 -0.32793 0.00000 0.00000 -0.04249 0.00000
|
|
116 4 H 1S 0.00000 0.02548 0.00406 0.06816 -0.03935
|
|
117 2S 0.00000 -0.94846 -1.04697 0.31383 -0.18119
|
|
118 3S 0.00000 -4.63220 -4.65287 4.27189 -2.46638
|
|
119 4S 0.00000 -0.44558 0.01219 0.38237 -0.22076
|
|
120 5PX 0.00624 0.00472 0.00861 -0.00782 0.00789
|
|
121 5PY -0.01082 0.00272 0.00497 -0.00789 -0.00129
|
|
122 5PZ 0.00000 0.00208 0.00077 0.01326 -0.00766
|
|
123 6PX -0.13760 -0.29256 -0.31092 0.20398 -0.10046
|
|
124 6PY 0.23834 -0.16891 -0.17951 0.10046 -0.08798
|
|
125 6PZ 0.00000 0.10187 0.09078 -0.15311 0.08840
|
|
126 7PX -1.18162 -1.89267 -1.18167 1.96630 -1.22117
|
|
127 7PY 2.04663 -1.09273 -0.68224 1.22117 -0.55621
|
|
128 7PZ 0.00000 0.67056 -1.13051 -2.69978 1.55872
|
|
129 8D 0 0.00000 0.00556 0.00752 -0.00357 0.00206
|
|
130 8D+1 0.00236 0.00392 0.01156 -0.00655 0.00018
|
|
131 8D-1 -0.00409 0.00226 0.00668 -0.00018 0.00634
|
|
132 8D+2 0.00467 -0.00487 -0.00563 0.00315 -0.00239
|
|
133 8D-2 -0.00270 -0.00844 -0.00975 0.00602 -0.00315
|
|
134 9D 0 0.00000 0.09319 0.05165 0.03882 -0.02241
|
|
135 9D+1 0.07460 0.09497 -0.09852 -0.16600 0.15001
|
|
136 9D-1 -0.12920 0.05483 -0.05688 -0.15001 -0.00721
|
|
137 9D+2 -0.28399 -0.05619 -0.04208 0.08304 -0.00545
|
|
138 9D-2 0.16396 -0.09732 -0.07288 0.10135 -0.08304
|
|
139 5 H 1S 0.00000 0.02548 0.00406 -0.06816 -0.03935
|
|
140 2S 0.00000 -0.94846 -1.04697 -0.31383 -0.18119
|
|
141 3S 0.00000 -4.63220 -4.65287 -4.27189 -2.46638
|
|
142 4S 0.00000 -0.44558 0.01219 -0.38237 -0.22076
|
|
143 5PX 0.00624 -0.00472 -0.00861 -0.00782 -0.00789
|
|
144 5PY 0.01082 0.00272 0.00497 0.00789 -0.00129
|
|
145 5PZ 0.00000 0.00208 0.00077 -0.01326 -0.00766
|
|
146 6PX -0.13760 0.29256 0.31092 0.20398 0.10046
|
|
147 6PY -0.23834 -0.16891 -0.17951 -0.10046 -0.08798
|
|
148 6PZ 0.00000 0.10187 0.09078 0.15311 0.08840
|
|
149 7PX -1.18162 1.89267 1.18167 1.96630 1.22117
|
|
150 7PY -2.04663 -1.09273 -0.68224 -1.22117 -0.55621
|
|
151 7PZ 0.00000 0.67056 -1.13051 2.69978 1.55872
|
|
152 8D 0 0.00000 0.00556 0.00752 0.00357 0.00206
|
|
153 8D+1 0.00236 -0.00392 -0.01156 -0.00655 -0.00018
|
|
154 8D-1 0.00409 0.00226 0.00668 0.00018 0.00634
|
|
155 8D+2 -0.00467 -0.00487 -0.00563 -0.00315 -0.00239
|
|
156 8D-2 -0.00270 0.00844 0.00975 0.00602 0.00315
|
|
157 9D 0 0.00000 0.09319 0.05165 -0.03882 -0.02241
|
|
158 9D+1 0.07460 -0.09497 0.09852 -0.16600 -0.15001
|
|
159 9D-1 0.12920 0.05483 -0.05688 0.15001 -0.00721
|
|
160 9D+2 0.28399 -0.05619 -0.04208 -0.08304 -0.00545
|
|
161 9D-2 0.16396 0.09732 0.07288 0.10135 0.08304
|
|
162 6 H 1S 0.00000 0.02548 -0.00406 0.00000 -0.07870
|
|
163 2S 0.00000 -0.94846 1.04697 0.00000 -0.36238
|
|
164 3S 0.00000 -4.63220 4.65287 0.00000 -4.93275
|
|
165 4S 0.00000 -0.44558 -0.01219 0.00000 -0.44152
|
|
166 5PX 0.01249 0.00000 0.00000 0.00585 0.00000
|
|
167 5PY 0.00000 0.00545 -0.00995 0.00000 0.01238
|
|
168 5PZ 0.00000 -0.00208 0.00077 0.00000 0.01531
|
|
169 6PX -0.27521 0.00000 0.00000 0.02999 0.00000
|
|
170 6PY 0.00000 -0.33782 0.35902 0.00000 -0.26198
|
|
171 6PZ 0.00000 -0.10187 0.09078 0.00000 -0.17680
|
|
172 7PX -2.36324 0.00000 0.00000 -0.14883 0.00000
|
|
173 7PY 0.00000 -2.18547 1.36448 0.00000 -2.67135
|
|
174 7PZ 0.00000 -0.67056 -1.13051 0.00000 -3.11743
|
|
175 8D 0 0.00000 0.00556 -0.00752 0.00000 0.00412
|
|
176 8D+1 -0.00472 0.00000 0.00000 0.00624 0.00000
|
|
177 8D-1 0.00000 -0.00453 0.01335 0.00000 -0.00665
|
|
178 8D+2 0.00000 0.00974 -0.01126 0.00000 0.00784
|
|
179 8D-2 0.00540 0.00000 0.00000 -0.00057 0.00000
|
|
180 9D 0 0.00000 0.09319 -0.05165 0.00000 -0.04483
|
|
181 9D+1 -0.14919 0.00000 0.00000 -0.09382 0.00000
|
|
182 9D-1 0.00000 -0.10967 -0.11376 0.00000 -0.25261
|
|
183 9D+2 0.00000 0.11237 -0.08415 0.00000 0.14929
|
|
184 9D-2 -0.32793 0.00000 0.00000 0.04249 0.00000
|
|
185 7 H 1S 0.00000 0.02548 -0.00406 0.06816 0.03935
|
|
186 2S 0.00000 -0.94846 1.04697 0.31383 0.18119
|
|
187 3S 0.00000 -4.63220 4.65287 4.27189 2.46638
|
|
188 4S 0.00000 -0.44558 -0.01219 0.38237 0.22076
|
|
189 5PX -0.00624 0.00472 -0.00861 -0.00782 -0.00789
|
|
190 5PY -0.01082 -0.00272 0.00497 0.00789 -0.00129
|
|
191 5PZ 0.00000 -0.00208 0.00077 -0.01326 -0.00766
|
|
192 6PX 0.13760 -0.29256 0.31092 0.20398 0.10046
|
|
193 6PY 0.23834 0.16891 -0.17951 -0.10046 -0.08798
|
|
194 6PZ 0.00000 -0.10187 0.09078 0.15311 0.08840
|
|
195 7PX 1.18162 -1.89267 1.18167 1.96630 1.22117
|
|
196 7PY 2.04663 1.09273 -0.68224 -1.22117 -0.55621
|
|
197 7PZ 0.00000 -0.67056 -1.13051 2.69978 1.55872
|
|
198 8D 0 0.00000 0.00556 -0.00752 -0.00357 -0.00206
|
|
199 8D+1 0.00236 -0.00392 0.01156 0.00655 0.00018
|
|
200 8D-1 0.00409 0.00226 -0.00668 -0.00018 -0.00634
|
|
201 8D+2 -0.00467 -0.00487 0.00563 0.00315 0.00239
|
|
202 8D-2 -0.00270 0.00844 -0.00975 -0.00602 -0.00315
|
|
203 9D 0 0.00000 0.09319 -0.05165 0.03882 0.02241
|
|
204 9D+1 0.07460 -0.09497 -0.09852 0.16600 0.15001
|
|
205 9D-1 0.12920 0.05483 0.05688 -0.15001 0.00721
|
|
206 9D+2 0.28399 -0.05619 0.04208 0.08304 0.00545
|
|
207 9D-2 0.16396 0.09732 -0.07288 -0.10135 -0.08304
|
|
208 8 H 1S 0.00000 0.02548 -0.00406 -0.06816 0.03935
|
|
209 2S 0.00000 -0.94846 1.04697 -0.31383 0.18119
|
|
210 3S 0.00000 -4.63220 4.65287 -4.27189 2.46638
|
|
211 4S 0.00000 -0.44558 -0.01219 -0.38237 0.22076
|
|
212 5PX -0.00624 -0.00472 0.00861 -0.00782 0.00789
|
|
213 5PY 0.01082 -0.00272 0.00497 -0.00789 -0.00129
|
|
214 5PZ 0.00000 -0.00208 0.00077 0.01326 -0.00766
|
|
215 6PX 0.13760 0.29256 -0.31092 0.20398 -0.10046
|
|
216 6PY -0.23834 0.16891 -0.17951 0.10046 -0.08798
|
|
217 6PZ 0.00000 -0.10187 0.09078 -0.15311 0.08840
|
|
218 7PX 1.18162 1.89267 -1.18167 1.96630 -1.22117
|
|
219 7PY -2.04663 1.09273 -0.68224 1.22117 -0.55621
|
|
220 7PZ 0.00000 -0.67056 -1.13051 -2.69978 1.55872
|
|
221 8D 0 0.00000 0.00556 -0.00752 0.00357 -0.00206
|
|
222 8D+1 0.00236 0.00392 -0.01156 0.00655 -0.00018
|
|
223 8D-1 -0.00409 0.00226 -0.00668 0.00018 -0.00634
|
|
224 8D+2 0.00467 -0.00487 0.00563 -0.00315 0.00239
|
|
225 8D-2 -0.00270 -0.00844 0.00975 -0.00602 0.00315
|
|
226 9D 0 0.00000 0.09319 -0.05165 -0.03882 0.02241
|
|
227 9D+1 0.07460 0.09497 0.09852 0.16600 -0.15001
|
|
228 9D-1 -0.12920 0.05483 0.05688 0.15001 0.00721
|
|
229 9D+2 -0.28399 -0.05619 0.04208 -0.08304 0.00545
|
|
230 9D-2 0.16396 -0.09732 0.07288 -0.10135 0.08304
|
|
46 47 48 49 50
|
|
(EG)--V (EG)--V (A1G)--V (EG)--V (EG)--V
|
|
Eigenvalues -- 0.44860 0.44860 0.45476 0.47198 0.47198
|
|
1 1 C 1S 0.00000 0.00000 0.00147 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.00193 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.03881 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 6.52787 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 1.30283 0.00000 0.00000
|
|
6 6PX 0.07993 0.00000 0.00000 -0.01928 0.00000
|
|
7 6PY 0.00000 0.07993 0.00000 0.00000 0.01928
|
|
8 6PZ 0.00000 0.00000 0.01227 0.00000 0.00000
|
|
9 7PX 0.42506 0.00000 0.00000 0.22658 0.00000
|
|
10 7PY 0.00000 0.42506 0.00000 0.00000 -0.22658
|
|
11 7PZ 0.00000 0.00000 -0.24365 0.00000 0.00000
|
|
12 8PX 4.56969 0.00000 0.00000 11.30068 0.00000
|
|
13 8PY 0.00000 4.56969 0.00000 0.00000 -11.30068
|
|
14 8PZ 0.00000 0.00000 -1.03278 0.00000 0.00000
|
|
15 9PX 2.26729 0.00000 0.00000 -2.11600 0.00000
|
|
16 9PY 0.00000 2.26729 0.00000 0.00000 2.11600
|
|
17 9PZ 0.00000 0.00000 -0.24642 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.01902 0.00000 0.00000
|
|
19 10D+1 0.01008 0.00000 0.00000 0.01031 0.00000
|
|
20 10D-1 0.00000 0.01008 0.00000 0.00000 -0.01031
|
|
21 10D+2 0.00000 -0.00524 0.00000 0.00000 0.00100
|
|
22 10D-2 -0.00524 0.00000 0.00000 -0.00100 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.35665 0.00000 0.00000
|
|
24 11D+1 0.04592 0.00000 0.00000 0.13785 0.00000
|
|
25 11D-1 0.00000 0.04592 0.00000 0.00000 -0.13785
|
|
26 11D+2 0.00000 0.11852 0.00000 0.00000 0.85523
|
|
27 11D-2 0.11852 0.00000 0.00000 -0.85523 0.00000
|
|
28 12D 0 0.00000 0.00000 -5.54454 0.00000 0.00000
|
|
29 12D+1 -2.65994 0.00000 0.00000 -8.18192 0.00000
|
|
30 12D-1 0.00000 -2.65994 0.00000 0.00000 8.18192
|
|
31 12D+2 0.00000 1.88610 0.00000 0.00000 6.70998
|
|
32 12D-2 1.88610 0.00000 0.00000 -6.70998 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.00811 0.00000 0.00000
|
|
34 13F+1 -0.00636 0.00000 0.00000 -0.02668 0.00000
|
|
35 13F-1 0.00000 -0.00636 0.00000 0.00000 0.02668
|
|
36 13F+2 0.00000 -0.00375 0.00000 0.00000 0.01534
|
|
37 13F-2 -0.00375 0.00000 0.00000 -0.01534 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.01766 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.01790 0.00000 0.00000
|
|
41 14F+1 0.06982 0.00000 0.00000 0.31455 0.00000
|
|
42 14F-1 0.00000 0.06982 0.00000 0.00000 -0.31455
|
|
43 14F+2 0.00000 0.03095 0.00000 0.00000 0.40508
|
|
44 14F-2 0.03095 0.00000 0.00000 -0.40508 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 -0.05551 0.00000 0.00000
|
|
47 2 C 1S 0.00000 0.00000 0.00147 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 -0.00193 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 -0.03881 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 6.52787 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 1.30283 0.00000 0.00000
|
|
52 6PX -0.07993 0.00000 0.00000 0.01928 0.00000
|
|
53 6PY 0.00000 -0.07993 0.00000 0.00000 -0.01928
|
|
54 6PZ 0.00000 0.00000 -0.01227 0.00000 0.00000
|
|
55 7PX -0.42506 0.00000 0.00000 -0.22658 0.00000
|
|
56 7PY 0.00000 -0.42506 0.00000 0.00000 0.22658
|
|
57 7PZ 0.00000 0.00000 0.24365 0.00000 0.00000
|
|
58 8PX -4.56969 0.00000 0.00000 -11.30068 0.00000
|
|
59 8PY 0.00000 -4.56969 0.00000 0.00000 11.30068
|
|
60 8PZ 0.00000 0.00000 1.03278 0.00000 0.00000
|
|
61 9PX -2.26729 0.00000 0.00000 2.11600 0.00000
|
|
62 9PY 0.00000 -2.26729 0.00000 0.00000 -2.11600
|
|
63 9PZ 0.00000 0.00000 0.24642 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 0.01902 0.00000 0.00000
|
|
65 10D+1 0.01008 0.00000 0.00000 0.01031 0.00000
|
|
66 10D-1 0.00000 0.01008 0.00000 0.00000 -0.01031
|
|
67 10D+2 0.00000 -0.00524 0.00000 0.00000 0.00100
|
|
68 10D-2 -0.00524 0.00000 0.00000 -0.00100 0.00000
|
|
69 11D 0 0.00000 0.00000 -0.35665 0.00000 0.00000
|
|
70 11D+1 0.04592 0.00000 0.00000 0.13785 0.00000
|
|
71 11D-1 0.00000 0.04592 0.00000 0.00000 -0.13785
|
|
72 11D+2 0.00000 0.11852 0.00000 0.00000 0.85523
|
|
73 11D-2 0.11852 0.00000 0.00000 -0.85523 0.00000
|
|
74 12D 0 0.00000 0.00000 -5.54454 0.00000 0.00000
|
|
75 12D+1 -2.65994 0.00000 0.00000 -8.18192 0.00000
|
|
76 12D-1 0.00000 -2.65994 0.00000 0.00000 8.18192
|
|
77 12D+2 0.00000 1.88610 0.00000 0.00000 6.70998
|
|
78 12D-2 1.88610 0.00000 0.00000 -6.70998 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00811 0.00000 0.00000
|
|
80 13F+1 0.00636 0.00000 0.00000 0.02668 0.00000
|
|
81 13F-1 0.00000 0.00636 0.00000 0.00000 -0.02668
|
|
82 13F+2 0.00000 0.00375 0.00000 0.00000 -0.01534
|
|
83 13F-2 0.00375 0.00000 0.00000 0.01534 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.01766 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 -0.01790 0.00000 0.00000
|
|
87 14F+1 -0.06982 0.00000 0.00000 -0.31455 0.00000
|
|
88 14F-1 0.00000 -0.06982 0.00000 0.00000 0.31455
|
|
89 14F+2 0.00000 -0.03095 0.00000 0.00000 -0.40508
|
|
90 14F-2 -0.03095 0.00000 0.00000 0.40508 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.05551 0.00000 0.00000
|
|
93 3 H 1S 0.00000 0.00006 0.00821 0.00000 -0.04491
|
|
94 2S 0.00000 -0.13616 -0.35942 0.00000 1.67060
|
|
95 3S 0.00000 -1.32357 -2.32741 0.00000 13.67647
|
|
96 4S 0.00000 -2.49220 -0.06918 0.00000 -1.48215
|
|
97 5PX 0.01116 0.00000 0.00000 -0.01251 0.00000
|
|
98 5PY 0.00000 -0.01587 0.00569 0.00000 -0.00750
|
|
99 5PZ 0.00000 -0.00364 0.00222 0.00000 -0.00258
|
|
100 6PX -0.11333 0.00000 0.00000 0.27921 0.00000
|
|
101 6PY 0.00000 0.20236 0.03399 0.00000 -0.45682
|
|
102 6PZ 0.00000 0.04268 0.09323 0.00000 -0.06876
|
|
103 7PX -1.55842 0.00000 0.00000 6.72095 0.00000
|
|
104 7PY 0.00000 1.97661 -1.31545 0.00000 -2.71532
|
|
105 7PZ 0.00000 0.99243 2.29650 0.00000 -5.27243
|
|
106 8D 0 0.00000 -0.00277 -0.00848 0.00000 0.00294
|
|
107 8D+1 -0.01162 0.00000 0.00000 -0.00645 0.00000
|
|
108 8D-1 0.00000 -0.00251 -0.00236 0.00000 0.01111
|
|
109 8D+2 0.00000 0.00873 0.00736 0.00000 -0.01164
|
|
110 8D-2 0.00516 0.00000 0.00000 -0.00725 0.00000
|
|
111 9D 0 0.00000 0.16254 0.03220 0.00000 -0.05325
|
|
112 9D+1 0.21062 0.00000 0.00000 -0.08097 0.00000
|
|
113 9D-1 0.00000 -0.10416 -0.13397 0.00000 -0.14996
|
|
114 9D+2 0.00000 0.12857 -0.20001 0.00000 -0.08851
|
|
115 9D-2 0.10478 0.00000 0.00000 -0.35560 0.00000
|
|
116 4 H 1S -0.00005 -0.00003 0.00821 -0.03889 0.02246
|
|
117 2S 0.11791 0.06808 -0.35942 1.44678 -0.83530
|
|
118 3S 1.14625 0.66179 -2.32741 11.84417 -6.83823
|
|
119 4S 2.15831 1.24610 -0.06918 -1.28358 0.74107
|
|
120 5PX -0.00911 -0.01170 -0.00493 0.00250 -0.00867
|
|
121 5PY -0.01170 0.00440 -0.00285 0.00867 0.00751
|
|
122 5PZ 0.00316 0.00182 0.00222 -0.00224 0.00129
|
|
123 6PX 0.12344 0.13670 -0.02944 0.41242 -0.07691
|
|
124 6PY 0.13670 -0.03441 -0.01700 0.07691 -0.32361
|
|
125 6PZ -0.03696 -0.02134 0.09323 -0.05955 0.03438
|
|
126 7PX 1.09286 1.53071 1.13921 3.71673 1.73449
|
|
127 7PY 1.53071 -0.67466 0.65773 -1.73449 -5.71954
|
|
128 7PZ -0.85947 -0.49621 2.29650 -4.56606 2.63622
|
|
129 8D 0 0.00240 0.00139 -0.00848 0.00255 -0.00147
|
|
130 8D+1 -0.00479 0.00395 0.00204 -0.00995 0.00202
|
|
131 8D-1 0.00395 -0.00934 0.00118 -0.00202 0.00762
|
|
132 8D+2 0.00155 0.00606 -0.00368 0.00818 0.00253
|
|
133 8D-2 0.00784 0.00155 -0.00637 0.00692 -0.00818
|
|
134 9D 0 -0.14076 -0.08127 0.03220 -0.04612 0.02663
|
|
135 9D+1 -0.02547 -0.13630 0.11602 0.09222 -0.10000
|
|
136 9D-1 -0.13630 0.13192 0.06698 0.10000 0.02324
|
|
137 9D+2 0.01030 0.11072 0.10001 0.19231 0.24457
|
|
138 9D-2 0.12262 0.01030 0.17322 -0.02251 -0.19231
|
|
139 5 H 1S 0.00005 -0.00003 0.00821 0.03889 0.02246
|
|
140 2S -0.11791 0.06808 -0.35942 -1.44678 -0.83530
|
|
141 3S -1.14625 0.66179 -2.32741 -11.84417 -6.83823
|
|
142 4S -2.15831 1.24610 -0.06918 1.28358 0.74107
|
|
143 5PX -0.00911 0.01170 0.00493 0.00250 0.00867
|
|
144 5PY 0.01170 0.00440 -0.00285 -0.00867 0.00751
|
|
145 5PZ -0.00316 0.00182 0.00222 0.00224 0.00129
|
|
146 6PX 0.12344 -0.13670 0.02944 0.41242 0.07691
|
|
147 6PY -0.13670 -0.03441 -0.01700 -0.07691 -0.32361
|
|
148 6PZ 0.03696 -0.02134 0.09323 0.05955 0.03438
|
|
149 7PX 1.09286 -1.53071 -1.13921 3.71673 -1.73449
|
|
150 7PY -1.53071 -0.67466 0.65773 1.73449 -5.71954
|
|
151 7PZ 0.85947 -0.49621 2.29650 4.56606 2.63622
|
|
152 8D 0 -0.00240 0.00139 -0.00848 -0.00255 -0.00147
|
|
153 8D+1 -0.00479 -0.00395 -0.00204 -0.00995 -0.00202
|
|
154 8D-1 -0.00395 -0.00934 0.00118 0.00202 0.00762
|
|
155 8D+2 -0.00155 0.00606 -0.00368 -0.00818 0.00253
|
|
156 8D-2 0.00784 -0.00155 0.00637 0.00692 0.00818
|
|
157 9D 0 0.14076 -0.08127 0.03220 0.04612 0.02663
|
|
158 9D+1 -0.02547 0.13630 -0.11602 0.09222 0.10000
|
|
159 9D-1 0.13630 0.13192 0.06698 -0.10000 0.02324
|
|
160 9D+2 -0.01030 0.11072 0.10001 -0.19231 0.24457
|
|
161 9D-2 0.12262 -0.01030 -0.17322 -0.02251 0.19231
|
|
162 6 H 1S 0.00000 0.00006 0.00821 0.00000 -0.04491
|
|
163 2S 0.00000 -0.13616 -0.35942 0.00000 1.67060
|
|
164 3S 0.00000 -1.32357 -2.32741 0.00000 13.67647
|
|
165 4S 0.00000 -2.49220 -0.06918 0.00000 -1.48215
|
|
166 5PX -0.01116 0.00000 0.00000 0.01251 0.00000
|
|
167 5PY 0.00000 0.01587 -0.00569 0.00000 0.00750
|
|
168 5PZ 0.00000 0.00364 -0.00222 0.00000 0.00258
|
|
169 6PX 0.11333 0.00000 0.00000 -0.27921 0.00000
|
|
170 6PY 0.00000 -0.20236 -0.03399 0.00000 0.45682
|
|
171 6PZ 0.00000 -0.04268 -0.09323 0.00000 0.06876
|
|
172 7PX 1.55842 0.00000 0.00000 -6.72095 0.00000
|
|
173 7PY 0.00000 -1.97661 1.31545 0.00000 2.71532
|
|
174 7PZ 0.00000 -0.99243 -2.29650 0.00000 5.27243
|
|
175 8D 0 0.00000 -0.00277 -0.00848 0.00000 0.00294
|
|
176 8D+1 -0.01162 0.00000 0.00000 -0.00645 0.00000
|
|
177 8D-1 0.00000 -0.00251 -0.00236 0.00000 0.01111
|
|
178 8D+2 0.00000 0.00873 0.00736 0.00000 -0.01164
|
|
179 8D-2 0.00516 0.00000 0.00000 -0.00725 0.00000
|
|
180 9D 0 0.00000 0.16254 0.03220 0.00000 -0.05325
|
|
181 9D+1 0.21062 0.00000 0.00000 -0.08097 0.00000
|
|
182 9D-1 0.00000 -0.10416 -0.13397 0.00000 -0.14996
|
|
183 9D+2 0.00000 0.12857 -0.20001 0.00000 -0.08851
|
|
184 9D-2 0.10478 0.00000 0.00000 -0.35560 0.00000
|
|
185 7 H 1S 0.00005 -0.00003 0.00821 0.03889 0.02246
|
|
186 2S -0.11791 0.06808 -0.35942 -1.44678 -0.83530
|
|
187 3S -1.14625 0.66179 -2.32741 -11.84417 -6.83823
|
|
188 4S -2.15831 1.24610 -0.06918 1.28358 0.74107
|
|
189 5PX 0.00911 -0.01170 -0.00493 -0.00250 -0.00867
|
|
190 5PY -0.01170 -0.00440 0.00285 0.00867 -0.00751
|
|
191 5PZ 0.00316 -0.00182 -0.00222 -0.00224 -0.00129
|
|
192 6PX -0.12344 0.13670 -0.02944 -0.41242 -0.07691
|
|
193 6PY 0.13670 0.03441 0.01700 0.07691 0.32361
|
|
194 6PZ -0.03696 0.02134 -0.09323 -0.05955 -0.03438
|
|
195 7PX -1.09286 1.53071 1.13921 -3.71673 1.73449
|
|
196 7PY 1.53071 0.67466 -0.65773 -1.73449 5.71954
|
|
197 7PZ -0.85947 0.49621 -2.29650 -4.56606 -2.63622
|
|
198 8D 0 -0.00240 0.00139 -0.00848 -0.00255 -0.00147
|
|
199 8D+1 -0.00479 -0.00395 -0.00204 -0.00995 -0.00202
|
|
200 8D-1 -0.00395 -0.00934 0.00118 0.00202 0.00762
|
|
201 8D+2 -0.00155 0.00606 -0.00368 -0.00818 0.00253
|
|
202 8D-2 0.00784 -0.00155 0.00637 0.00692 0.00818
|
|
203 9D 0 0.14076 -0.08127 0.03220 0.04612 0.02663
|
|
204 9D+1 -0.02547 0.13630 -0.11602 0.09222 0.10000
|
|
205 9D-1 0.13630 0.13192 0.06698 -0.10000 0.02324
|
|
206 9D+2 -0.01030 0.11072 0.10001 -0.19231 0.24457
|
|
207 9D-2 0.12262 -0.01030 -0.17322 -0.02251 0.19231
|
|
208 8 H 1S -0.00005 -0.00003 0.00821 -0.03889 0.02246
|
|
209 2S 0.11791 0.06808 -0.35942 1.44678 -0.83530
|
|
210 3S 1.14625 0.66179 -2.32741 11.84417 -6.83823
|
|
211 4S 2.15831 1.24610 -0.06918 -1.28358 0.74107
|
|
212 5PX 0.00911 0.01170 0.00493 -0.00250 0.00867
|
|
213 5PY 0.01170 -0.00440 0.00285 -0.00867 -0.00751
|
|
214 5PZ -0.00316 -0.00182 -0.00222 0.00224 -0.00129
|
|
215 6PX -0.12344 -0.13670 0.02944 -0.41242 0.07691
|
|
216 6PY -0.13670 0.03441 0.01700 -0.07691 0.32361
|
|
217 6PZ 0.03696 0.02134 -0.09323 0.05955 -0.03438
|
|
218 7PX -1.09286 -1.53071 -1.13921 -3.71673 -1.73449
|
|
219 7PY -1.53071 0.67466 -0.65773 1.73449 5.71954
|
|
220 7PZ 0.85947 0.49621 -2.29650 4.56606 -2.63622
|
|
221 8D 0 0.00240 0.00139 -0.00848 0.00255 -0.00147
|
|
222 8D+1 -0.00479 0.00395 0.00204 -0.00995 0.00202
|
|
223 8D-1 0.00395 -0.00934 0.00118 -0.00202 0.00762
|
|
224 8D+2 0.00155 0.00606 -0.00368 0.00818 0.00253
|
|
225 8D-2 0.00784 0.00155 -0.00637 0.00692 -0.00818
|
|
226 9D 0 -0.14076 -0.08127 0.03220 -0.04612 0.02663
|
|
227 9D+1 -0.02547 -0.13630 0.11602 0.09222 -0.10000
|
|
228 9D-1 -0.13630 0.13192 0.06698 0.10000 0.02324
|
|
229 9D+2 0.01030 0.11072 0.10001 0.19231 0.24457
|
|
230 9D-2 0.12262 0.01030 0.17322 -0.02251 -0.19231
|
|
51 52 53 54 55
|
|
(EG)--V (EG)--V (A2U)--V (EU)--V (EU)--V
|
|
Eigenvalues -- 0.49627 0.49627 0.50403 0.51700 0.51700
|
|
1 1 C 1S 0.00000 0.00000 0.01153 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.10473 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.02624 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -12.66215 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 15.59719 0.00000 0.00000
|
|
6 6PX 0.08368 0.00000 0.00000 0.00000 0.01661
|
|
7 6PY 0.00000 -0.08368 0.00000 -0.01661 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.02421 0.00000 0.00000
|
|
9 7PX 0.64692 0.00000 0.00000 0.00000 0.87603
|
|
10 7PY 0.00000 -0.64692 0.00000 -0.87603 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.66098 0.00000 0.00000
|
|
12 8PX 13.58792 0.00000 0.00000 0.00000 10.13604
|
|
13 8PY 0.00000 -13.58792 0.00000 -10.13604 0.00000
|
|
14 8PZ 0.00000 0.00000 -3.98618 0.00000 0.00000
|
|
15 9PX 0.92985 0.00000 0.00000 0.00000 -1.26881
|
|
16 9PY 0.00000 -0.92985 0.00000 1.26881 0.00000
|
|
17 9PZ 0.00000 0.00000 -2.61964 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.01668 0.00000 0.00000
|
|
19 10D+1 0.00736 0.00000 0.00000 0.00000 0.00392
|
|
20 10D-1 0.00000 -0.00736 0.00000 -0.00392 0.00000
|
|
21 10D+2 0.00000 -0.01002 0.00000 0.00782 0.00000
|
|
22 10D-2 0.01002 0.00000 0.00000 0.00000 -0.00782
|
|
23 11D 0 0.00000 0.00000 1.13800 0.00000 0.00000
|
|
24 11D+1 0.52573 0.00000 0.00000 0.00000 0.62337
|
|
25 11D-1 0.00000 -0.52573 0.00000 -0.62337 0.00000
|
|
26 11D+2 0.00000 0.58463 0.00000 0.82791 0.00000
|
|
27 11D-2 -0.58463 0.00000 0.00000 0.00000 -0.82791
|
|
28 12D 0 0.00000 0.00000 4.42688 0.00000 0.00000
|
|
29 12D+1 7.03092 0.00000 0.00000 0.00000 3.67620
|
|
30 12D-1 0.00000 -7.03092 0.00000 -3.67620 0.00000
|
|
31 12D+2 0.00000 4.70028 0.00000 5.87759 0.00000
|
|
32 12D-2 -4.70028 0.00000 0.00000 0.00000 -5.87759
|
|
33 13F 0 0.00000 0.00000 -0.01407 0.00000 0.00000
|
|
34 13F+1 -0.00892 0.00000 0.00000 0.00000 0.00369
|
|
35 13F-1 0.00000 0.00892 0.00000 -0.00369 0.00000
|
|
36 13F+2 0.00000 0.02853 0.00000 0.02918 0.00000
|
|
37 13F-2 -0.02853 0.00000 0.00000 0.00000 -0.02918
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.02448 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 -0.16887 0.00000 0.00000
|
|
41 14F+1 -0.05438 0.00000 0.00000 0.00000 0.00713
|
|
42 14F-1 0.00000 0.05438 0.00000 -0.00713 0.00000
|
|
43 14F+2 0.00000 0.15072 0.00000 0.39108 0.00000
|
|
44 14F-2 -0.15072 0.00000 0.00000 0.00000 -0.39108
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.35123 0.00000 0.00000
|
|
47 2 C 1S 0.00000 0.00000 -0.01153 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.10473 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.02624 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 12.66215 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 -15.59719 0.00000 0.00000
|
|
52 6PX -0.08368 0.00000 0.00000 0.00000 0.01661
|
|
53 6PY 0.00000 0.08368 0.00000 -0.01661 0.00000
|
|
54 6PZ 0.00000 0.00000 -0.02421 0.00000 0.00000
|
|
55 7PX -0.64692 0.00000 0.00000 0.00000 0.87603
|
|
56 7PY 0.00000 0.64692 0.00000 -0.87603 0.00000
|
|
57 7PZ 0.00000 0.00000 -0.66098 0.00000 0.00000
|
|
58 8PX -13.58792 0.00000 0.00000 0.00000 10.13604
|
|
59 8PY 0.00000 13.58792 0.00000 -10.13604 0.00000
|
|
60 8PZ 0.00000 0.00000 -3.98618 0.00000 0.00000
|
|
61 9PX -0.92985 0.00000 0.00000 0.00000 -1.26881
|
|
62 9PY 0.00000 0.92985 0.00000 1.26881 0.00000
|
|
63 9PZ 0.00000 0.00000 -2.61964 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 0.01668 0.00000 0.00000
|
|
65 10D+1 0.00736 0.00000 0.00000 0.00000 -0.00392
|
|
66 10D-1 0.00000 -0.00736 0.00000 0.00392 0.00000
|
|
67 10D+2 0.00000 -0.01002 0.00000 -0.00782 0.00000
|
|
68 10D-2 0.01002 0.00000 0.00000 0.00000 0.00782
|
|
69 11D 0 0.00000 0.00000 -1.13800 0.00000 0.00000
|
|
70 11D+1 0.52573 0.00000 0.00000 0.00000 -0.62337
|
|
71 11D-1 0.00000 -0.52573 0.00000 0.62337 0.00000
|
|
72 11D+2 0.00000 0.58463 0.00000 -0.82791 0.00000
|
|
73 11D-2 -0.58463 0.00000 0.00000 0.00000 0.82791
|
|
74 12D 0 0.00000 0.00000 -4.42688 0.00000 0.00000
|
|
75 12D+1 7.03092 0.00000 0.00000 0.00000 -3.67620
|
|
76 12D-1 0.00000 -7.03092 0.00000 3.67620 0.00000
|
|
77 12D+2 0.00000 4.70028 0.00000 -5.87759 0.00000
|
|
78 12D-2 -4.70028 0.00000 0.00000 0.00000 5.87759
|
|
79 13F 0 0.00000 0.00000 -0.01407 0.00000 0.00000
|
|
80 13F+1 0.00892 0.00000 0.00000 0.00000 0.00369
|
|
81 13F-1 0.00000 -0.00892 0.00000 -0.00369 0.00000
|
|
82 13F+2 0.00000 -0.02853 0.00000 0.02918 0.00000
|
|
83 13F-2 0.02853 0.00000 0.00000 0.00000 -0.02918
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.02448 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 -0.16887 0.00000 0.00000
|
|
87 14F+1 0.05438 0.00000 0.00000 0.00000 0.00713
|
|
88 14F-1 0.00000 -0.05438 0.00000 -0.00713 0.00000
|
|
89 14F+2 0.00000 -0.15072 0.00000 0.39108 0.00000
|
|
90 14F-2 0.15072 0.00000 0.00000 0.00000 -0.39108
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.35123 0.00000 0.00000
|
|
93 3 H 1S 0.00000 0.00824 -0.00356 -0.03505 0.00000
|
|
94 2S 0.00000 1.67732 1.01320 2.05822 0.00000
|
|
95 3S 0.00000 37.90902 7.76955 26.92348 0.00000
|
|
96 4S 0.00000 1.96505 0.42325 -0.83183 0.00000
|
|
97 5PX 0.01744 0.00000 0.00000 0.00000 -0.00317
|
|
98 5PY 0.00000 0.00249 0.00408 0.00226 0.00000
|
|
99 5PZ 0.00000 -0.00076 0.00564 -0.00631 0.00000
|
|
100 6PX -0.03244 0.00000 0.00000 0.00000 0.18827
|
|
101 6PY 0.00000 -0.53821 -0.27556 -0.79546 0.00000
|
|
102 6PZ 0.00000 -0.16168 -0.37742 -0.16469 0.00000
|
|
103 7PX 1.28428 0.00000 0.00000 0.00000 4.39549
|
|
104 7PY 0.00000 -8.48745 -2.05685 -8.56859 0.00000
|
|
105 7PZ 0.00000 -2.94198 -4.93641 0.51718 0.00000
|
|
106 8D 0 0.00000 -0.01496 0.00358 -0.00372 0.00000
|
|
107 8D+1 0.00539 0.00000 0.00000 0.00000 0.00194
|
|
108 8D-1 0.00000 0.01287 0.01063 0.01643 0.00000
|
|
109 8D+2 0.00000 -0.01693 -0.00602 -0.02471 0.00000
|
|
110 8D-2 -0.00800 0.00000 0.00000 0.00000 -0.00301
|
|
111 9D 0 0.00000 0.06543 0.15062 -0.26153 0.00000
|
|
112 9D+1 -0.20753 0.00000 0.00000 0.00000 -0.15602
|
|
113 9D-1 0.00000 0.00846 0.33417 0.00408 0.00000
|
|
114 9D+2 0.00000 -0.07533 -0.01257 -0.28248 0.00000
|
|
115 9D-2 0.06140 0.00000 0.00000 0.00000 -0.22618
|
|
116 4 H 1S 0.00714 -0.00412 -0.00356 0.01752 -0.03035
|
|
117 2S 1.45260 -0.83866 1.01320 -1.02911 1.78247
|
|
118 3S 32.83017 -18.95451 7.76955 -13.46174 23.31642
|
|
119 4S 1.70179 -0.98253 0.42325 0.41591 -0.72038
|
|
120 5PX 0.00249 0.00863 -0.00353 -0.00039 -0.00249
|
|
121 5PY -0.00863 -0.01246 -0.00204 0.00294 0.00039
|
|
122 5PZ -0.00066 0.00038 0.00564 0.00315 -0.00546
|
|
123 6PX 0.39555 -0.24710 0.23864 -0.26292 0.64366
|
|
124 6PY 0.24710 -0.11023 0.13778 -0.34007 0.26292
|
|
125 6PZ -0.14002 0.08084 -0.37742 0.08235 -0.14263
|
|
126 7PX 6.68666 -3.11906 1.78128 -1.80701 7.52532
|
|
127 7PY 3.11906 -3.08507 1.02842 -5.43877 1.80701
|
|
128 7PZ -2.54783 1.47099 -4.93641 -0.25859 0.44790
|
|
129 8D 0 -0.01296 0.00748 0.00358 0.00186 -0.00322
|
|
130 8D+1 -0.00831 0.00791 -0.00921 0.00795 -0.01184
|
|
131 8D-1 -0.00791 -0.00082 -0.00532 0.00265 -0.00795
|
|
132 8D+2 0.01079 0.00177 0.00301 -0.00392 0.01200
|
|
133 8D-2 0.01070 -0.01079 0.00521 -0.01200 0.01778
|
|
134 9D 0 0.05666 -0.03271 0.15062 0.13076 -0.22649
|
|
135 9D+1 -0.05823 -0.08620 -0.28940 -0.06579 -0.04206
|
|
136 9D-1 0.08620 0.15776 -0.16709 0.11803 0.06579
|
|
137 9D+2 0.00603 -0.06488 0.00629 0.09901 0.22026
|
|
138 9D-2 0.07184 -0.00603 0.01089 -0.22026 0.15532
|
|
139 5 H 1S -0.00714 -0.00412 -0.00356 0.01752 0.03035
|
|
140 2S -1.45260 -0.83866 1.01320 -1.02911 -1.78247
|
|
141 3S -32.83017 -18.95451 7.76955 -13.46174 -23.31642
|
|
142 4S -1.70179 -0.98253 0.42325 0.41591 0.72038
|
|
143 5PX 0.00249 -0.00863 0.00353 0.00039 -0.00249
|
|
144 5PY 0.00863 -0.01246 -0.00204 0.00294 -0.00039
|
|
145 5PZ 0.00066 0.00038 0.00564 0.00315 0.00546
|
|
146 6PX 0.39555 0.24710 -0.23864 0.26292 0.64366
|
|
147 6PY -0.24710 -0.11023 0.13778 -0.34007 -0.26292
|
|
148 6PZ 0.14002 0.08084 -0.37742 0.08235 0.14263
|
|
149 7PX 6.68666 3.11906 -1.78128 1.80701 7.52532
|
|
150 7PY -3.11906 -3.08507 1.02842 -5.43877 -1.80701
|
|
151 7PZ 2.54783 1.47099 -4.93641 -0.25859 -0.44790
|
|
152 8D 0 0.01296 0.00748 0.00358 0.00186 0.00322
|
|
153 8D+1 -0.00831 -0.00791 0.00921 -0.00795 -0.01184
|
|
154 8D-1 0.00791 -0.00082 -0.00532 0.00265 0.00795
|
|
155 8D+2 -0.01079 0.00177 0.00301 -0.00392 -0.01200
|
|
156 8D-2 0.01070 0.01079 -0.00521 0.01200 0.01778
|
|
157 9D 0 -0.05666 -0.03271 0.15062 0.13076 0.22649
|
|
158 9D+1 -0.05823 0.08620 0.28940 0.06579 -0.04206
|
|
159 9D-1 -0.08620 0.15776 -0.16709 0.11803 -0.06579
|
|
160 9D+2 -0.00603 -0.06488 0.00629 0.09901 -0.22026
|
|
161 9D-2 0.07184 0.00603 -0.01089 0.22026 0.15532
|
|
162 6 H 1S 0.00000 0.00824 0.00356 0.03505 0.00000
|
|
163 2S 0.00000 1.67732 -1.01320 -2.05822 0.00000
|
|
164 3S 0.00000 37.90902 -7.76955 -26.92348 0.00000
|
|
165 4S 0.00000 1.96505 -0.42325 0.83183 0.00000
|
|
166 5PX -0.01744 0.00000 0.00000 0.00000 -0.00317
|
|
167 5PY 0.00000 -0.00249 0.00408 0.00226 0.00000
|
|
168 5PZ 0.00000 0.00076 0.00564 -0.00631 0.00000
|
|
169 6PX 0.03244 0.00000 0.00000 0.00000 0.18827
|
|
170 6PY 0.00000 0.53821 -0.27556 -0.79546 0.00000
|
|
171 6PZ 0.00000 0.16168 -0.37742 -0.16469 0.00000
|
|
172 7PX -1.28428 0.00000 0.00000 0.00000 4.39549
|
|
173 7PY 0.00000 8.48745 -2.05685 -8.56859 0.00000
|
|
174 7PZ 0.00000 2.94198 -4.93641 0.51718 0.00000
|
|
175 8D 0 0.00000 -0.01496 -0.00358 0.00372 0.00000
|
|
176 8D+1 0.00539 0.00000 0.00000 0.00000 -0.00194
|
|
177 8D-1 0.00000 0.01287 -0.01063 -0.01643 0.00000
|
|
178 8D+2 0.00000 -0.01693 0.00602 0.02471 0.00000
|
|
179 8D-2 -0.00800 0.00000 0.00000 0.00000 0.00301
|
|
180 9D 0 0.00000 0.06543 -0.15062 0.26153 0.00000
|
|
181 9D+1 -0.20753 0.00000 0.00000 0.00000 0.15602
|
|
182 9D-1 0.00000 0.00846 -0.33417 -0.00408 0.00000
|
|
183 9D+2 0.00000 -0.07533 0.01257 0.28248 0.00000
|
|
184 9D-2 0.06140 0.00000 0.00000 0.00000 0.22618
|
|
185 7 H 1S -0.00714 -0.00412 0.00356 -0.01752 -0.03035
|
|
186 2S -1.45260 -0.83866 -1.01320 1.02911 1.78247
|
|
187 3S -32.83017 -18.95451 -7.76955 13.46174 23.31642
|
|
188 4S -1.70179 -0.98253 -0.42325 -0.41591 -0.72038
|
|
189 5PX -0.00249 0.00863 0.00353 0.00039 -0.00249
|
|
190 5PY -0.00863 0.01246 -0.00204 0.00294 -0.00039
|
|
191 5PZ -0.00066 -0.00038 0.00564 0.00315 0.00546
|
|
192 6PX -0.39555 -0.24710 -0.23864 0.26292 0.64366
|
|
193 6PY 0.24710 0.11023 0.13778 -0.34007 -0.26292
|
|
194 6PZ -0.14002 -0.08084 -0.37742 0.08235 0.14263
|
|
195 7PX -6.68666 -3.11906 -1.78128 1.80701 7.52532
|
|
196 7PY 3.11906 3.08507 1.02842 -5.43877 -1.80701
|
|
197 7PZ -2.54783 -1.47099 -4.93641 -0.25859 -0.44790
|
|
198 8D 0 0.01296 0.00748 -0.00358 -0.00186 -0.00322
|
|
199 8D+1 -0.00831 -0.00791 -0.00921 0.00795 0.01184
|
|
200 8D-1 0.00791 -0.00082 0.00532 -0.00265 -0.00795
|
|
201 8D+2 -0.01079 0.00177 -0.00301 0.00392 0.01200
|
|
202 8D-2 0.01070 0.01079 0.00521 -0.01200 -0.01778
|
|
203 9D 0 -0.05666 -0.03271 -0.15062 -0.13076 -0.22649
|
|
204 9D+1 -0.05823 0.08620 -0.28940 -0.06579 0.04206
|
|
205 9D-1 -0.08620 0.15776 0.16709 -0.11803 0.06579
|
|
206 9D+2 -0.00603 -0.06488 -0.00629 -0.09901 0.22026
|
|
207 9D-2 0.07184 0.00603 0.01089 -0.22026 -0.15532
|
|
208 8 H 1S 0.00714 -0.00412 0.00356 -0.01752 0.03035
|
|
209 2S 1.45260 -0.83866 -1.01320 1.02911 -1.78247
|
|
210 3S 32.83017 -18.95451 -7.76955 13.46174 -23.31642
|
|
211 4S 1.70179 -0.98253 -0.42325 -0.41591 0.72038
|
|
212 5PX -0.00249 -0.00863 -0.00353 -0.00039 -0.00249
|
|
213 5PY 0.00863 0.01246 -0.00204 0.00294 0.00039
|
|
214 5PZ 0.00066 -0.00038 0.00564 0.00315 -0.00546
|
|
215 6PX -0.39555 0.24710 0.23864 -0.26292 0.64366
|
|
216 6PY -0.24710 0.11023 0.13778 -0.34007 0.26292
|
|
217 6PZ 0.14002 -0.08084 -0.37742 0.08235 -0.14263
|
|
218 7PX -6.68666 3.11906 1.78128 -1.80701 7.52532
|
|
219 7PY -3.11906 3.08507 1.02842 -5.43877 1.80701
|
|
220 7PZ 2.54783 -1.47099 -4.93641 -0.25859 0.44790
|
|
221 8D 0 -0.01296 0.00748 -0.00358 -0.00186 0.00322
|
|
222 8D+1 -0.00831 0.00791 0.00921 -0.00795 0.01184
|
|
223 8D-1 -0.00791 -0.00082 0.00532 -0.00265 0.00795
|
|
224 8D+2 0.01079 0.00177 -0.00301 0.00392 -0.01200
|
|
225 8D-2 0.01070 -0.01079 -0.00521 0.01200 -0.01778
|
|
226 9D 0 0.05666 -0.03271 -0.15062 -0.13076 0.22649
|
|
227 9D+1 -0.05823 -0.08620 0.28940 0.06579 0.04206
|
|
228 9D-1 0.08620 0.15776 0.16709 -0.11803 -0.06579
|
|
229 9D+2 0.00603 -0.06488 -0.00629 -0.09901 -0.22026
|
|
230 9D-2 0.07184 -0.00603 -0.01089 0.22026 -0.15532
|
|
56 57 58 59 60
|
|
(A2U)--V (EU)--V (EU)--V (A1G)--V (EU)--V
|
|
Eigenvalues -- 0.53687 0.57032 0.57032 0.69801 0.78714
|
|
1 1 C 1S -0.06581 0.00000 0.00000 -0.01370 0.00000
|
|
2 2S 0.11493 0.00000 0.00000 -0.02254 0.00000
|
|
3 3S -0.09547 0.00000 0.00000 -0.07814 0.00000
|
|
4 4S 18.01397 0.00000 0.00000 5.38097 0.00000
|
|
5 5S 11.42959 0.00000 0.00000 -0.06623 0.00000
|
|
6 6PX 0.00000 0.00000 0.01691 0.00000 0.00000
|
|
7 6PY 0.00000 0.01691 0.00000 0.00000 0.05711
|
|
8 6PZ -0.17542 0.00000 0.00000 -0.09854 0.00000
|
|
9 7PX 0.00000 0.00000 0.00894 0.00000 0.00000
|
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11 7PZ -0.22890 0.00000 0.00000 -0.40902 0.00000
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12 8PX 0.00000 0.00000 0.97799 0.00000 0.00000
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13 8PY 0.00000 0.97799 0.00000 0.00000 -7.98583
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14 8PZ -14.27122 0.00000 0.00000 6.34914 0.00000
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15 9PX 0.00000 0.00000 0.38908 0.00000 0.00000
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16 9PY 0.00000 0.38908 0.00000 0.00000 -1.20326
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17 9PZ -5.56446 0.00000 0.00000 1.65826 0.00000
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18 10D 0 -0.03886 0.00000 0.00000 0.04979 0.00000
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19 10D+1 0.00000 0.00000 0.01580 0.00000 0.00000
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20 10D-1 0.00000 0.01580 0.00000 0.00000 0.02613
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21 10D+2 0.00000 0.00792 0.00000 0.00000 -0.03413
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22 10D-2 0.00000 0.00000 0.00792 0.00000 0.00000
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23 11D 0 -0.11439 0.00000 0.00000 0.02581 0.00000
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24 11D+1 0.00000 0.00000 0.10248 0.00000 0.00000
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25 11D-1 0.00000 0.10248 0.00000 0.00000 0.05265
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26 11D+2 0.00000 0.40714 0.00000 0.00000 0.64174
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27 11D-2 0.00000 0.00000 0.40714 0.00000 0.00000
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28 12D 0 2.46493 0.00000 0.00000 -1.17509 0.00000
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29 12D+1 0.00000 0.00000 3.34747 0.00000 0.00000
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30 12D-1 0.00000 3.34747 0.00000 0.00000 -4.64564
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31 12D+2 0.00000 7.84598 0.00000 0.00000 4.25440
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32 12D-2 0.00000 0.00000 7.84598 0.00000 0.00000
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33 13F 0 -0.02831 0.00000 0.00000 -0.00982 0.00000
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34 13F+1 0.00000 0.00000 0.01342 0.00000 0.00000
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35 13F-1 0.00000 0.01342 0.00000 0.00000 -0.02648
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36 13F+2 0.00000 0.01593 0.00000 0.00000 0.01629
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37 13F-2 0.00000 0.00000 0.01593 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 -0.02207 0.00000 0.00000 0.00937 0.00000
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40 14F 0 -0.05155 0.00000 0.00000 0.02319 0.00000
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41 14F+1 0.00000 0.00000 0.06615 0.00000 0.00000
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42 14F-1 0.00000 0.06615 0.00000 0.00000 0.41035
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43 14F+2 0.00000 -0.08360 0.00000 0.00000 0.35151
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44 14F-2 0.00000 0.00000 -0.08360 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 -0.27084 0.00000 0.00000 -0.26880 0.00000
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47 2 C 1S 0.06581 0.00000 0.00000 -0.01370 0.00000
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48 2S -0.11493 0.00000 0.00000 -0.02254 0.00000
|
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49 3S 0.09547 0.00000 0.00000 -0.07814 0.00000
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50 4S -18.01397 0.00000 0.00000 5.38097 0.00000
|
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51 5S -11.42959 0.00000 0.00000 -0.06623 0.00000
|
|
52 6PX 0.00000 0.00000 0.01691 0.00000 0.00000
|
|
53 6PY 0.00000 0.01691 0.00000 0.00000 0.05711
|
|
54 6PZ -0.17542 0.00000 0.00000 0.09854 0.00000
|
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55 7PX 0.00000 0.00000 0.00894 0.00000 0.00000
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56 7PY 0.00000 0.00894 0.00000 0.00000 -0.20455
|
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57 7PZ -0.22890 0.00000 0.00000 0.40902 0.00000
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58 8PX 0.00000 0.00000 0.97799 0.00000 0.00000
|
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59 8PY 0.00000 0.97799 0.00000 0.00000 -7.98583
|
|
60 8PZ -14.27122 0.00000 0.00000 -6.34914 0.00000
|
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61 9PX 0.00000 0.00000 0.38908 0.00000 0.00000
|
|
62 9PY 0.00000 0.38908 0.00000 0.00000 -1.20326
|
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63 9PZ -5.56446 0.00000 0.00000 -1.65826 0.00000
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64 10D 0 0.03886 0.00000 0.00000 0.04979 0.00000
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65 10D+1 0.00000 0.00000 -0.01580 0.00000 0.00000
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66 10D-1 0.00000 -0.01580 0.00000 0.00000 -0.02613
|
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67 10D+2 0.00000 -0.00792 0.00000 0.00000 0.03413
|
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68 10D-2 0.00000 0.00000 -0.00792 0.00000 0.00000
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69 11D 0 0.11439 0.00000 0.00000 0.02581 0.00000
|
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70 11D+1 0.00000 0.00000 -0.10248 0.00000 0.00000
|
|
71 11D-1 0.00000 -0.10248 0.00000 0.00000 -0.05265
|
|
72 11D+2 0.00000 -0.40714 0.00000 0.00000 -0.64174
|
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73 11D-2 0.00000 0.00000 -0.40714 0.00000 0.00000
|
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74 12D 0 -2.46493 0.00000 0.00000 -1.17509 0.00000
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75 12D+1 0.00000 0.00000 -3.34747 0.00000 0.00000
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76 12D-1 0.00000 -3.34747 0.00000 0.00000 4.64564
|
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77 12D+2 0.00000 -7.84598 0.00000 0.00000 -4.25440
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78 12D-2 0.00000 0.00000 -7.84598 0.00000 0.00000
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79 13F 0 -0.02831 0.00000 0.00000 0.00982 0.00000
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80 13F+1 0.00000 0.00000 0.01342 0.00000 0.00000
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81 13F-1 0.00000 0.01342 0.00000 0.00000 -0.02648
|
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82 13F+2 0.00000 0.01593 0.00000 0.00000 0.01629
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83 13F-2 0.00000 0.00000 0.01593 0.00000 0.00000
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84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 13F-3 -0.02207 0.00000 0.00000 -0.00937 0.00000
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86 14F 0 -0.05155 0.00000 0.00000 -0.02319 0.00000
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87 14F+1 0.00000 0.00000 0.06615 0.00000 0.00000
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88 14F-1 0.00000 0.06615 0.00000 0.00000 0.41035
|
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89 14F+2 0.00000 -0.08360 0.00000 0.00000 0.35151
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90 14F-2 0.00000 0.00000 -0.08360 0.00000 0.00000
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91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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92 14F-3 -0.27084 0.00000 0.00000 0.26880 0.00000
|
|
93 3 H 1S 0.01785 -0.01381 0.00000 -0.01390 0.05023
|
|
94 2S -0.76389 0.22375 0.00000 -0.81177 2.61087
|
|
95 3S 1.55430 7.74655 0.00000 -0.99341 9.16220
|
|
96 4S 1.64737 -0.27905 0.00000 -0.02951 1.06488
|
|
97 5PX 0.00000 0.00000 0.02344 0.00000 0.00000
|
|
98 5PY 0.00744 -0.01353 0.00000 0.00593 -0.04625
|
|
99 5PZ -0.02155 0.02058 0.00000 0.03150 -0.00856
|
|
100 6PX 0.00000 0.00000 -0.19146 0.00000 0.00000
|
|
101 6PY 0.21142 -0.02318 0.00000 -0.00501 -0.03085
|
|
102 6PZ 0.27110 -0.25035 0.00000 -0.13511 -0.15595
|
|
103 7PX 0.00000 0.00000 -5.71241 0.00000 0.00000
|
|
104 7PY -0.35302 -0.10127 0.00000 0.34490 -0.49879
|
|
105 7PZ 1.11142 -2.98123 0.00000 -1.16813 2.05715
|
|
106 8D 0 0.00400 -0.00111 0.00000 -0.01093 -0.00243
|
|
107 8D+1 0.00000 0.00000 0.00439 0.00000 0.00000
|
|
108 8D-1 -0.00577 0.00880 0.00000 -0.00621 0.00022
|
|
109 8D+2 0.01231 0.00053 0.00000 -0.00361 -0.00983
|
|
110 8D-2 0.00000 0.00000 0.00124 0.00000 0.00000
|
|
111 9D 0 -0.11133 0.17454 0.00000 0.15707 0.12834
|
|
112 9D+1 0.00000 0.00000 0.08955 0.00000 0.00000
|
|
113 9D-1 -0.11935 0.05719 0.00000 0.30678 0.15565
|
|
114 9D+2 0.01015 0.00289 0.00000 -0.00442 0.33082
|
|
115 9D-2 0.00000 0.00000 0.24066 0.00000 0.00000
|
|
116 4 H 1S 0.01785 0.00691 0.01196 -0.01390 -0.02511
|
|
117 2S -0.76389 -0.11187 -0.19377 -0.81177 -1.30543
|
|
118 3S 1.55430 -3.87327 -6.70871 -0.99341 -4.58110
|
|
119 4S 1.64737 0.13952 0.24166 -0.02951 -0.53244
|
|
120 5PX -0.00645 -0.01601 -0.00429 -0.00513 -0.01852
|
|
121 5PY -0.00372 0.01420 -0.01601 -0.00296 -0.01417
|
|
122 5PZ -0.02155 -0.01029 -0.01782 0.03150 0.00428
|
|
123 6PX -0.18310 0.07287 -0.06525 0.00434 0.06190
|
|
124 6PY -0.10571 -0.14939 0.07287 0.00250 -0.13807
|
|
125 6PZ 0.27110 0.12517 0.21681 -0.13511 0.07797
|
|
126 7PX 0.30572 2.42970 -1.50405 -0.29869 -0.14835
|
|
127 7PY 0.17651 -4.30963 2.42970 -0.17245 -0.24184
|
|
128 7PZ 1.11142 1.49062 2.58182 -1.16813 -1.02857
|
|
129 8D 0 0.00400 0.00055 0.00096 -0.01093 0.00122
|
|
130 8D+1 0.00500 0.00191 0.00770 0.00537 0.00180
|
|
131 8D-1 0.00289 0.00549 0.00191 0.00310 -0.00290
|
|
132 8D+2 -0.00616 0.00106 -0.00031 0.00181 0.01503
|
|
133 8D-2 -0.01066 -0.00031 0.00071 0.00313 -0.01435
|
|
134 9D 0 -0.11133 -0.08727 -0.15116 0.15707 -0.06417
|
|
135 9D+1 0.10336 -0.01402 0.06528 -0.26568 0.04505
|
|
136 9D-1 0.05967 0.08146 -0.01402 -0.15339 0.07762
|
|
137 9D+2 -0.00508 0.18122 -0.10295 0.00221 0.10304
|
|
138 9D-2 -0.00879 -0.10295 0.06234 0.00383 0.13151
|
|
139 5 H 1S 0.01785 0.00691 -0.01196 -0.01390 -0.02511
|
|
140 2S -0.76389 -0.11187 0.19377 -0.81177 -1.30543
|
|
141 3S 1.55430 -3.87327 6.70871 -0.99341 -4.58110
|
|
142 4S 1.64737 0.13952 -0.24166 -0.02951 -0.53244
|
|
143 5PX 0.00645 0.01601 -0.00429 0.00513 0.01852
|
|
144 5PY -0.00372 0.01420 0.01601 -0.00296 -0.01417
|
|
145 5PZ -0.02155 -0.01029 0.01782 0.03150 0.00428
|
|
146 6PX 0.18310 -0.07287 -0.06525 -0.00434 -0.06190
|
|
147 6PY -0.10571 -0.14939 -0.07287 0.00250 -0.13807
|
|
148 6PZ 0.27110 0.12517 -0.21681 -0.13511 0.07797
|
|
149 7PX -0.30572 -2.42970 -1.50405 0.29869 0.14835
|
|
150 7PY 0.17651 -4.30963 -2.42970 -0.17245 -0.24184
|
|
151 7PZ 1.11142 1.49062 -2.58182 -1.16813 -1.02857
|
|
152 8D 0 0.00400 0.00055 -0.00096 -0.01093 0.00122
|
|
153 8D+1 -0.00500 -0.00191 0.00770 -0.00537 -0.00180
|
|
154 8D-1 0.00289 0.00549 -0.00191 0.00310 -0.00290
|
|
155 8D+2 -0.00616 0.00106 0.00031 0.00181 0.01503
|
|
156 8D-2 0.01066 0.00031 0.00071 -0.00313 0.01435
|
|
157 9D 0 -0.11133 -0.08727 0.15116 0.15707 -0.06417
|
|
158 9D+1 -0.10336 0.01402 0.06528 0.26568 -0.04505
|
|
159 9D-1 0.05967 0.08146 0.01402 -0.15339 0.07762
|
|
160 9D+2 -0.00508 0.18122 0.10295 0.00221 0.10304
|
|
161 9D-2 0.00879 0.10295 0.06234 -0.00383 -0.13151
|
|
162 6 H 1S -0.01785 0.01381 0.00000 -0.01390 -0.05023
|
|
163 2S 0.76389 -0.22375 0.00000 -0.81177 -2.61087
|
|
164 3S -1.55430 -7.74655 0.00000 -0.99341 -9.16220
|
|
165 4S -1.64737 0.27905 0.00000 -0.02951 -1.06488
|
|
166 5PX 0.00000 0.00000 0.02344 0.00000 0.00000
|
|
167 5PY 0.00744 -0.01353 0.00000 -0.00593 -0.04625
|
|
168 5PZ -0.02155 0.02058 0.00000 -0.03150 -0.00856
|
|
169 6PX 0.00000 0.00000 -0.19146 0.00000 0.00000
|
|
170 6PY 0.21142 -0.02318 0.00000 0.00501 -0.03085
|
|
171 6PZ 0.27110 -0.25035 0.00000 0.13511 -0.15595
|
|
172 7PX 0.00000 0.00000 -5.71241 0.00000 0.00000
|
|
173 7PY -0.35302 -0.10127 0.00000 -0.34490 -0.49879
|
|
174 7PZ 1.11142 -2.98123 0.00000 1.16813 2.05715
|
|
175 8D 0 -0.00400 0.00111 0.00000 -0.01093 0.00243
|
|
176 8D+1 0.00000 0.00000 -0.00439 0.00000 0.00000
|
|
177 8D-1 0.00577 -0.00880 0.00000 -0.00621 -0.00022
|
|
178 8D+2 -0.01231 -0.00053 0.00000 -0.00361 0.00983
|
|
179 8D-2 0.00000 0.00000 -0.00124 0.00000 0.00000
|
|
180 9D 0 0.11133 -0.17454 0.00000 0.15707 -0.12834
|
|
181 9D+1 0.00000 0.00000 -0.08955 0.00000 0.00000
|
|
182 9D-1 0.11935 -0.05719 0.00000 0.30678 -0.15565
|
|
183 9D+2 -0.01015 -0.00289 0.00000 -0.00442 -0.33082
|
|
184 9D-2 0.00000 0.00000 -0.24066 0.00000 0.00000
|
|
185 7 H 1S -0.01785 -0.00691 0.01196 -0.01390 0.02511
|
|
186 2S 0.76389 0.11187 -0.19377 -0.81177 1.30543
|
|
187 3S -1.55430 3.87327 -6.70871 -0.99341 4.58110
|
|
188 4S -1.64737 -0.13952 0.24166 -0.02951 0.53244
|
|
189 5PX 0.00645 0.01601 -0.00429 -0.00513 0.01852
|
|
190 5PY -0.00372 0.01420 0.01601 0.00296 -0.01417
|
|
191 5PZ -0.02155 -0.01029 0.01782 -0.03150 0.00428
|
|
192 6PX 0.18310 -0.07287 -0.06525 0.00434 -0.06190
|
|
193 6PY -0.10571 -0.14939 -0.07287 -0.00250 -0.13807
|
|
194 6PZ 0.27110 0.12517 -0.21681 0.13511 0.07797
|
|
195 7PX -0.30572 -2.42970 -1.50405 -0.29869 0.14835
|
|
196 7PY 0.17651 -4.30963 -2.42970 0.17245 -0.24184
|
|
197 7PZ 1.11142 1.49062 -2.58182 1.16813 -1.02857
|
|
198 8D 0 -0.00400 -0.00055 0.00096 -0.01093 -0.00122
|
|
199 8D+1 0.00500 0.00191 -0.00770 -0.00537 0.00180
|
|
200 8D-1 -0.00289 -0.00549 0.00191 0.00310 0.00290
|
|
201 8D+2 0.00616 -0.00106 -0.00031 0.00181 -0.01503
|
|
202 8D-2 -0.01066 -0.00031 -0.00071 -0.00313 -0.01435
|
|
203 9D 0 0.11133 0.08727 -0.15116 0.15707 0.06417
|
|
204 9D+1 0.10336 -0.01402 -0.06528 0.26568 0.04505
|
|
205 9D-1 -0.05967 -0.08146 -0.01402 -0.15339 -0.07762
|
|
206 9D+2 0.00508 -0.18122 -0.10295 0.00221 -0.10304
|
|
207 9D-2 -0.00879 -0.10295 -0.06234 -0.00383 0.13151
|
|
208 8 H 1S -0.01785 -0.00691 -0.01196 -0.01390 0.02511
|
|
209 2S 0.76389 0.11187 0.19377 -0.81177 1.30543
|
|
210 3S -1.55430 3.87327 6.70871 -0.99341 4.58110
|
|
211 4S -1.64737 -0.13952 -0.24166 -0.02951 0.53244
|
|
212 5PX -0.00645 -0.01601 -0.00429 0.00513 -0.01852
|
|
213 5PY -0.00372 0.01420 -0.01601 0.00296 -0.01417
|
|
214 5PZ -0.02155 -0.01029 -0.01782 -0.03150 0.00428
|
|
215 6PX -0.18310 0.07287 -0.06525 -0.00434 0.06190
|
|
216 6PY -0.10571 -0.14939 0.07287 -0.00250 -0.13807
|
|
217 6PZ 0.27110 0.12517 0.21681 0.13511 0.07797
|
|
218 7PX 0.30572 2.42970 -1.50405 0.29869 -0.14835
|
|
219 7PY 0.17651 -4.30963 2.42970 0.17245 -0.24184
|
|
220 7PZ 1.11142 1.49062 2.58182 1.16813 -1.02857
|
|
221 8D 0 -0.00400 -0.00055 -0.00096 -0.01093 -0.00122
|
|
222 8D+1 -0.00500 -0.00191 -0.00770 0.00537 -0.00180
|
|
223 8D-1 -0.00289 -0.00549 -0.00191 0.00310 0.00290
|
|
224 8D+2 0.00616 -0.00106 0.00031 0.00181 -0.01503
|
|
225 8D-2 0.01066 0.00031 -0.00071 0.00313 0.01435
|
|
226 9D 0 0.11133 0.08727 0.15116 0.15707 0.06417
|
|
227 9D+1 -0.10336 0.01402 -0.06528 -0.26568 -0.04505
|
|
228 9D-1 -0.05967 -0.08146 0.01402 -0.15339 -0.07762
|
|
229 9D+2 0.00508 -0.18122 0.10295 0.00221 -0.10304
|
|
230 9D-2 0.00879 0.10295 -0.06234 0.00383 -0.13151
|
|
61 62 63 64 65
|
|
(EU)--V (EG)--V (EG)--V (A1G)--V (A2U)--V
|
|
Eigenvalues -- 0.78714 0.78792 0.78792 0.81764 0.82446
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.04011 0.06777
|
|
2 2S 0.00000 0.00000 0.00000 -0.25174 -0.37162
|
|
3 3S 0.00000 0.00000 0.00000 -0.26762 -0.36612
|
|
4 4S 0.00000 0.00000 0.00000 9.44719 22.28283
|
|
5 5S 0.00000 0.00000 0.00000 4.90706 18.66196
|
|
6 6PX -0.05711 -0.15528 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.15528 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.13916 0.06180
|
|
9 7PX 0.20455 -0.58239 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.58239 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.47343 0.15590
|
|
12 8PX 7.98583 17.70958 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 -17.70958 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 2.70696 -4.74120
|
|
15 9PX 1.20326 2.98155 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 -2.98155 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.24953 -4.01963
|
|
18 10D 0 0.00000 0.00000 0.00000 -0.02492 -0.01685
|
|
19 10D+1 -0.02613 0.00466 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.00466 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.01876 0.00000 0.00000
|
|
22 10D-2 0.03413 0.01876 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 -0.50619 -0.04753
|
|
24 11D+1 -0.05265 0.15107 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.15107 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.00482 0.00000 0.00000
|
|
27 11D-2 -0.64174 0.00482 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00706 0.00939
|
|
29 12D+1 4.64564 0.84189 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 -0.84189 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 3.81867 0.00000 0.00000
|
|
32 12D-2 -4.25440 -3.81867 0.00000 0.00000 0.00000
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33 13F 0 0.00000 0.00000 0.00000 -0.04713 -0.04557
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34 13F+1 0.02648 -0.02950 0.00000 0.00000 0.00000
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35 13F-1 0.00000 0.00000 0.02950 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00754 0.00000 0.00000
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37 13F-2 -0.01629 -0.00754 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 -0.06443 -0.06118
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40 14F 0 0.00000 0.00000 0.00000 -0.29443 -0.72583
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41 14F+1 -0.41035 0.77300 0.00000 0.00000 0.00000
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42 14F-1 0.00000 0.00000 -0.77300 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.19487 0.00000 0.00000
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44 14F-2 -0.35151 -0.19487 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 -0.42513 -0.33186
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47 2 C 1S 0.00000 0.00000 0.00000 0.04011 -0.06777
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48 2S 0.00000 0.00000 0.00000 -0.25174 0.37162
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49 3S 0.00000 0.00000 0.00000 -0.26762 0.36612
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50 4S 0.00000 0.00000 0.00000 9.44719 -22.28283
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51 5S 0.00000 0.00000 0.00000 4.90706 -18.66196
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52 6PX -0.05711 0.15528 0.00000 0.00000 0.00000
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53 6PY 0.00000 0.00000 -0.15528 0.00000 0.00000
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54 6PZ 0.00000 0.00000 0.00000 0.13916 0.06180
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55 7PX 0.20455 0.58239 0.00000 0.00000 0.00000
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56 7PY 0.00000 0.00000 -0.58239 0.00000 0.00000
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57 7PZ 0.00000 0.00000 0.00000 -0.47343 0.15590
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58 8PX 7.98583 -17.70958 0.00000 0.00000 0.00000
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59 8PY 0.00000 0.00000 17.70958 0.00000 0.00000
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60 8PZ 0.00000 0.00000 0.00000 -2.70696 -4.74120
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61 9PX 1.20326 -2.98155 0.00000 0.00000 0.00000
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62 9PY 0.00000 0.00000 2.98155 0.00000 0.00000
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63 9PZ 0.00000 0.00000 0.00000 -0.24953 -4.01963
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64 10D 0 0.00000 0.00000 0.00000 -0.02492 0.01685
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65 10D+1 0.02613 0.00466 0.00000 0.00000 0.00000
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66 10D-1 0.00000 0.00000 -0.00466 0.00000 0.00000
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67 10D+2 0.00000 0.00000 -0.01876 0.00000 0.00000
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68 10D-2 -0.03413 0.01876 0.00000 0.00000 0.00000
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69 11D 0 0.00000 0.00000 0.00000 -0.50619 0.04753
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70 11D+1 0.05265 0.15107 0.00000 0.00000 0.00000
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71 11D-1 0.00000 0.00000 -0.15107 0.00000 0.00000
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72 11D+2 0.00000 0.00000 -0.00482 0.00000 0.00000
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73 11D-2 0.64174 0.00482 0.00000 0.00000 0.00000
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74 12D 0 0.00000 0.00000 0.00000 0.00706 -0.00939
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75 12D+1 -4.64564 0.84189 0.00000 0.00000 0.00000
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76 12D-1 0.00000 0.00000 -0.84189 0.00000 0.00000
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77 12D+2 0.00000 0.00000 3.81867 0.00000 0.00000
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78 12D-2 4.25440 -3.81867 0.00000 0.00000 0.00000
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79 13F 0 0.00000 0.00000 0.00000 0.04713 -0.04557
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80 13F+1 0.02648 0.02950 0.00000 0.00000 0.00000
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81 13F-1 0.00000 0.00000 -0.02950 0.00000 0.00000
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82 13F+2 0.00000 0.00000 -0.00754 0.00000 0.00000
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83 13F-2 -0.01629 0.00754 0.00000 0.00000 0.00000
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84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 13F-3 0.00000 0.00000 0.00000 0.06443 -0.06118
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86 14F 0 0.00000 0.00000 0.00000 0.29443 -0.72583
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87 14F+1 -0.41035 -0.77300 0.00000 0.00000 0.00000
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88 14F-1 0.00000 0.00000 0.77300 0.00000 0.00000
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89 14F+2 0.00000 0.00000 -0.19487 0.00000 0.00000
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90 14F-2 -0.35151 0.19487 0.00000 0.00000 0.00000
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91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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92 14F-3 0.00000 0.00000 0.00000 0.42513 -0.33186
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93 3 H 1S 0.00000 0.00000 -0.04241 0.08956 0.09504
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94 2S 0.00000 0.00000 1.28416 -1.21439 -1.65504
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|
95 3S 0.00000 0.00000 22.63946 -4.22756 -4.93830
|
|
96 4S 0.00000 0.00000 1.68241 -0.37295 0.48176
|
|
97 5PX 0.00348 0.02565 0.00000 0.00000 0.00000
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98 5PY 0.00000 0.00000 -0.01713 0.00639 0.00135
|
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99 5PZ 0.00000 0.00000 -0.02727 0.00338 -0.00133
|
|
100 6PX 0.17381 -0.19541 0.00000 0.00000 0.00000
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|
101 6PY 0.00000 0.00000 -0.13460 0.69220 0.73890
|
|
102 6PZ 0.00000 0.00000 0.28595 0.25822 0.26689
|
|
103 7PX 0.15618 0.43944 0.00000 0.00000 0.00000
|
|
104 7PY 0.00000 0.00000 -3.46666 0.19541 0.33200
|
|
105 7PZ 0.00000 0.00000 -1.53400 -0.12491 0.82899
|
|
106 8D 0 0.00000 0.00000 0.00611 0.01738 0.01188
|
|
107 8D+1 0.00394 -0.00061 0.00000 0.00000 0.00000
|
|
108 8D-1 0.00000 0.00000 0.00345 -0.02937 -0.01946
|
|
109 8D+2 0.00000 0.00000 -0.00990 0.03372 0.03579
|
|
110 8D-2 -0.02332 -0.00567 0.00000 0.00000 0.00000
|
|
111 9D 0 0.00000 0.00000 -0.02354 -0.09812 0.15146
|
|
112 9D+1 -0.05161 -0.16690 0.00000 0.00000 0.00000
|
|
113 9D-1 0.00000 0.00000 -0.75255 0.13351 -0.04129
|
|
114 9D+2 0.00000 0.00000 0.27444 -0.09884 -0.30620
|
|
115 9D-2 -0.02712 0.34030 0.00000 0.00000 0.00000
|
|
116 4 H 1S 0.04350 -0.03673 0.02120 0.08956 0.09504
|
|
117 2S 2.26108 1.11211 -0.64208 -1.21439 -1.65504
|
|
118 3S 7.93470 19.60635 -11.31973 -4.22756 -4.93830
|
|
119 4S 0.92221 1.45701 -0.84120 -0.37295 0.48176
|
|
120 5PX 0.03555 0.01926 0.00369 -0.00553 -0.00117
|
|
121 5PY 0.01852 -0.00369 -0.02352 -0.00319 -0.00068
|
|
122 5PZ -0.00741 -0.02362 0.01364 0.00338 -0.00133
|
|
123 6PX 0.06659 0.05210 -0.14290 -0.59946 -0.63990
|
|
124 6PY -0.06190 0.14290 0.11291 -0.34610 -0.36945
|
|
125 6PZ -0.13506 0.24764 -0.14297 0.25822 0.26689
|
|
126 7PX 0.41314 2.70986 -1.31083 -0.16923 -0.28752
|
|
127 7PY 0.14835 1.31083 -1.19624 -0.09770 -0.16600
|
|
128 7PZ 1.78154 -1.32849 0.76700 -0.12491 0.82899
|
|
129 8D 0 -0.00210 0.00529 -0.00305 0.01738 0.01188
|
|
130 8D+1 0.00082 -0.00274 0.00123 0.02543 0.01685
|
|
131 8D-1 -0.00180 -0.00123 0.00132 0.01468 0.00973
|
|
132 8D+2 0.01435 0.00674 0.00178 -0.01686 -0.01789
|
|
133 8D-2 0.00154 0.00601 -0.00674 -0.02920 -0.03099
|
|
134 9D 0 0.11114 -0.02039 0.01177 -0.09812 0.15146
|
|
135 9D+1 -0.12964 0.52269 -0.39813 -0.11562 0.03576
|
|
136 9D-1 -0.04505 0.39813 -0.06296 -0.06676 0.02064
|
|
137 9D+2 -0.13151 -0.26619 -0.18661 0.04942 0.15310
|
|
138 9D-2 -0.25489 -0.12076 0.26619 0.08560 0.26517
|
|
139 5 H 1S -0.04350 0.03673 0.02120 0.08956 0.09504
|
|
140 2S -2.26108 -1.11211 -0.64208 -1.21439 -1.65504
|
|
141 3S -7.93470 -19.60635 -11.31973 -4.22756 -4.93830
|
|
142 4S -0.92221 -1.45701 -0.84120 -0.37295 0.48176
|
|
143 5PX 0.03555 0.01926 -0.00369 0.00553 0.00117
|
|
144 5PY -0.01852 0.00369 -0.02352 -0.00319 -0.00068
|
|
145 5PZ 0.00741 0.02362 0.01364 0.00338 -0.00133
|
|
146 6PX 0.06659 0.05210 0.14290 0.59946 0.63990
|
|
147 6PY 0.06190 -0.14290 0.11291 -0.34610 -0.36945
|
|
148 6PZ 0.13506 -0.24764 -0.14297 0.25822 0.26689
|
|
149 7PX 0.41314 2.70986 1.31083 0.16923 0.28752
|
|
150 7PY -0.14835 -1.31083 -1.19624 -0.09770 -0.16600
|
|
151 7PZ -1.78154 1.32849 0.76700 -0.12491 0.82899
|
|
152 8D 0 0.00210 -0.00529 -0.00305 0.01738 0.01188
|
|
153 8D+1 0.00082 -0.00274 -0.00123 -0.02543 -0.01685
|
|
154 8D-1 0.00180 0.00123 0.00132 0.01468 0.00973
|
|
155 8D+2 -0.01435 -0.00674 0.00178 -0.01686 -0.01789
|
|
156 8D-2 0.00154 0.00601 0.00674 0.02920 0.03099
|
|
157 9D 0 -0.11114 0.02039 0.01177 -0.09812 0.15146
|
|
158 9D+1 -0.12964 0.52269 0.39813 0.11562 -0.03576
|
|
159 9D-1 0.04505 -0.39813 -0.06296 -0.06676 0.02064
|
|
160 9D+2 0.13151 0.26619 -0.18661 0.04942 0.15310
|
|
161 9D-2 -0.25489 -0.12076 -0.26619 -0.08560 -0.26517
|
|
162 6 H 1S 0.00000 0.00000 -0.04241 0.08956 -0.09504
|
|
163 2S 0.00000 0.00000 1.28416 -1.21439 1.65504
|
|
164 3S 0.00000 0.00000 22.63946 -4.22756 4.93830
|
|
165 4S 0.00000 0.00000 1.68241 -0.37295 -0.48176
|
|
166 5PX 0.00348 -0.02565 0.00000 0.00000 0.00000
|
|
167 5PY 0.00000 0.00000 0.01713 -0.00639 0.00135
|
|
168 5PZ 0.00000 0.00000 0.02727 -0.00338 -0.00133
|
|
169 6PX 0.17381 0.19541 0.00000 0.00000 0.00000
|
|
170 6PY 0.00000 0.00000 0.13460 -0.69220 0.73890
|
|
171 6PZ 0.00000 0.00000 -0.28595 -0.25822 0.26689
|
|
172 7PX 0.15618 -0.43944 0.00000 0.00000 0.00000
|
|
173 7PY 0.00000 0.00000 3.46666 -0.19541 0.33200
|
|
174 7PZ 0.00000 0.00000 1.53400 0.12491 0.82899
|
|
175 8D 0 0.00000 0.00000 0.00611 0.01738 -0.01188
|
|
176 8D+1 -0.00394 -0.00061 0.00000 0.00000 0.00000
|
|
177 8D-1 0.00000 0.00000 0.00345 -0.02937 0.01946
|
|
178 8D+2 0.00000 0.00000 -0.00990 0.03372 -0.03579
|
|
179 8D-2 0.02332 -0.00567 0.00000 0.00000 0.00000
|
|
180 9D 0 0.00000 0.00000 -0.02354 -0.09812 -0.15146
|
|
181 9D+1 0.05161 -0.16690 0.00000 0.00000 0.00000
|
|
182 9D-1 0.00000 0.00000 -0.75255 0.13351 0.04129
|
|
183 9D+2 0.00000 0.00000 0.27444 -0.09884 0.30620
|
|
184 9D-2 0.02712 0.34030 0.00000 0.00000 0.00000
|
|
185 7 H 1S 0.04350 0.03673 0.02120 0.08956 -0.09504
|
|
186 2S 2.26108 -1.11211 -0.64208 -1.21439 1.65504
|
|
187 3S 7.93470 -19.60635 -11.31973 -4.22756 4.93830
|
|
188 4S 0.92221 -1.45701 -0.84120 -0.37295 -0.48176
|
|
189 5PX 0.03555 -0.01926 0.00369 -0.00553 0.00117
|
|
190 5PY -0.01852 -0.00369 0.02352 0.00319 -0.00068
|
|
191 5PZ 0.00741 -0.02362 -0.01364 -0.00338 -0.00133
|
|
192 6PX 0.06659 -0.05210 -0.14290 -0.59946 0.63990
|
|
193 6PY 0.06190 0.14290 -0.11291 0.34610 -0.36945
|
|
194 6PZ 0.13506 0.24764 0.14297 -0.25822 0.26689
|
|
195 7PX 0.41314 -2.70986 -1.31083 -0.16923 0.28752
|
|
196 7PY -0.14835 1.31083 1.19624 0.09770 -0.16600
|
|
197 7PZ -1.78154 -1.32849 -0.76700 0.12491 0.82899
|
|
198 8D 0 -0.00210 -0.00529 -0.00305 0.01738 -0.01188
|
|
199 8D+1 -0.00082 -0.00274 -0.00123 -0.02543 0.01685
|
|
200 8D-1 -0.00180 0.00123 0.00132 0.01468 -0.00973
|
|
201 8D+2 0.01435 -0.00674 0.00178 -0.01686 0.01789
|
|
202 8D-2 -0.00154 0.00601 0.00674 0.02920 -0.03099
|
|
203 9D 0 0.11114 0.02039 0.01177 -0.09812 -0.15146
|
|
204 9D+1 0.12964 0.52269 0.39813 0.11562 0.03576
|
|
205 9D-1 -0.04505 -0.39813 -0.06296 -0.06676 -0.02064
|
|
206 9D+2 -0.13151 0.26619 -0.18661 0.04942 -0.15310
|
|
207 9D-2 0.25489 -0.12076 -0.26619 -0.08560 0.26517
|
|
208 8 H 1S -0.04350 -0.03673 0.02120 0.08956 -0.09504
|
|
209 2S -2.26108 1.11211 -0.64208 -1.21439 1.65504
|
|
210 3S -7.93470 19.60635 -11.31973 -4.22756 4.93830
|
|
211 4S -0.92221 1.45701 -0.84120 -0.37295 -0.48176
|
|
212 5PX 0.03555 -0.01926 -0.00369 0.00553 -0.00117
|
|
213 5PY 0.01852 0.00369 0.02352 0.00319 -0.00068
|
|
214 5PZ -0.00741 0.02362 -0.01364 -0.00338 -0.00133
|
|
215 6PX 0.06659 -0.05210 0.14290 0.59946 -0.63990
|
|
216 6PY -0.06190 -0.14290 -0.11291 0.34610 -0.36945
|
|
217 6PZ -0.13506 -0.24764 0.14297 -0.25822 0.26689
|
|
218 7PX 0.41314 -2.70986 1.31083 0.16923 -0.28752
|
|
219 7PY 0.14835 -1.31083 1.19624 0.09770 -0.16600
|
|
220 7PZ 1.78154 1.32849 -0.76700 0.12491 0.82899
|
|
221 8D 0 0.00210 0.00529 -0.00305 0.01738 -0.01188
|
|
222 8D+1 -0.00082 -0.00274 0.00123 0.02543 -0.01685
|
|
223 8D-1 0.00180 -0.00123 0.00132 0.01468 -0.00973
|
|
224 8D+2 -0.01435 0.00674 0.00178 -0.01686 0.01789
|
|
225 8D-2 -0.00154 0.00601 -0.00674 -0.02920 0.03099
|
|
226 9D 0 -0.11114 -0.02039 0.01177 -0.09812 -0.15146
|
|
227 9D+1 0.12964 0.52269 -0.39813 -0.11562 -0.03576
|
|
228 9D-1 0.04505 0.39813 -0.06296 -0.06676 -0.02064
|
|
229 9D+2 0.13151 -0.26619 -0.18661 0.04942 -0.15310
|
|
230 9D-2 0.25489 -0.12076 0.26619 0.08560 -0.26517
|
|
66 67 68 69 70
|
|
(EU)--V (EU)--V (EG)--V (EG)--V (A1U)--V
|
|
Eigenvalues -- 0.85012 0.85012 0.86675 0.86675 0.87508
|
|
1 1 C 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 -0.20089 0.04000 0.00000 0.00000
|
|
7 6PY 0.20089 0.00000 0.00000 0.04000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.53755 -0.23776 0.00000 0.00000
|
|
10 7PY -0.53755 0.00000 0.00000 -0.23776 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 9.88604 4.49720 0.00000 0.00000
|
|
13 8PY -9.88604 0.00000 0.00000 4.49720 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 2.08223 0.03528 0.00000 0.00000
|
|
16 9PY -2.08223 0.00000 0.00000 0.03528 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 0.01580 -0.01627 0.00000 0.00000
|
|
20 10D-1 -0.01580 0.00000 0.00000 -0.01627 0.00000
|
|
21 10D+2 0.01944 0.00000 0.00000 0.03184 0.00000
|
|
22 10D-2 0.00000 -0.01944 0.03184 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.57113 -0.25339 0.00000 0.00000
|
|
25 11D-1 -0.57113 0.00000 0.00000 -0.25339 0.00000
|
|
26 11D+2 0.51565 0.00000 0.00000 0.03642 0.00000
|
|
27 11D-2 0.00000 -0.51565 0.03642 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 -0.20138 -4.18659 0.00000 0.00000
|
|
30 12D-1 0.20138 0.00000 0.00000 -4.18659 0.00000
|
|
31 12D+2 0.54490 0.00000 0.00000 -2.27958 0.00000
|
|
32 12D-2 0.00000 -0.54490 -2.27958 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 -0.02403 -0.00487 0.00000 0.00000
|
|
35 13F-1 0.02403 0.00000 0.00000 -0.00487 0.00000
|
|
36 13F+2 0.02530 0.00000 0.00000 0.00492 0.00000
|
|
37 13F-2 0.00000 -0.02530 0.00492 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.00433
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 -0.11769 -0.38543 0.00000 0.00000
|
|
42 14F-1 0.11769 0.00000 0.00000 -0.38543 0.00000
|
|
43 14F+2 -0.16129 0.00000 0.00000 0.03806 0.00000
|
|
44 14F-2 0.00000 0.16129 0.03806 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.49412
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 6PX 0.00000 -0.20089 -0.04000 0.00000 0.00000
|
|
53 6PY 0.20089 0.00000 0.00000 -0.04000 0.00000
|
|
54 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 7PX 0.00000 0.53755 0.23776 0.00000 0.00000
|
|
56 7PY -0.53755 0.00000 0.00000 0.23776 0.00000
|
|
57 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 8PX 0.00000 9.88604 -4.49720 0.00000 0.00000
|
|
59 8PY -9.88604 0.00000 0.00000 -4.49720 0.00000
|
|
60 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 9PX 0.00000 2.08223 -0.03528 0.00000 0.00000
|
|
62 9PY -2.08223 0.00000 0.00000 -0.03528 0.00000
|
|
63 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 10D+1 0.00000 -0.01580 -0.01627 0.00000 0.00000
|
|
66 10D-1 0.01580 0.00000 0.00000 -0.01627 0.00000
|
|
67 10D+2 -0.01944 0.00000 0.00000 0.03184 0.00000
|
|
68 10D-2 0.00000 0.01944 0.03184 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11D+1 0.00000 -0.57113 -0.25339 0.00000 0.00000
|
|
71 11D-1 0.57113 0.00000 0.00000 -0.25339 0.00000
|
|
72 11D+2 -0.51565 0.00000 0.00000 0.03642 0.00000
|
|
73 11D-2 0.00000 0.51565 0.03642 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+1 0.00000 0.20138 -4.18659 0.00000 0.00000
|
|
76 12D-1 -0.20138 0.00000 0.00000 -4.18659 0.00000
|
|
77 12D+2 -0.54490 0.00000 0.00000 -2.27958 0.00000
|
|
78 12D-2 0.00000 0.54490 -2.27958 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 -0.02403 0.00487 0.00000 0.00000
|
|
81 13F-1 0.02403 0.00000 0.00000 0.00487 0.00000
|
|
82 13F+2 0.02530 0.00000 0.00000 -0.00492 0.00000
|
|
83 13F-2 0.00000 -0.02530 -0.00492 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 -0.00433
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 -0.11769 0.38543 0.00000 0.00000
|
|
88 14F-1 0.11769 0.00000 0.00000 0.38543 0.00000
|
|
89 14F+2 -0.16129 0.00000 0.00000 -0.03806 0.00000
|
|
90 14F-2 0.00000 0.16129 -0.03806 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.49412
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 3 H 1S -0.06974 0.00000 0.00000 -0.05706 0.00000
|
|
94 2S 1.28741 0.00000 0.00000 -0.84738 0.00000
|
|
95 3S 13.72358 0.00000 0.00000 3.71395 0.00000
|
|
96 4S 2.37775 0.00000 0.00000 0.38564 0.00000
|
|
97 5PX 0.00000 0.02565 0.00713 0.00000 -0.02912
|
|
98 5PY -0.00927 0.00000 0.00000 0.03771 0.00000
|
|
99 5PZ 0.02269 0.00000 0.00000 -0.02174 0.00000
|
|
100 6PX 0.00000 -0.25216 0.06623 0.00000 0.29200
|
|
101 6PY -0.67124 0.00000 0.00000 -0.45852 0.00000
|
|
102 6PZ -0.55759 0.00000 0.00000 0.19364 0.00000
|
|
103 7PX 0.00000 -0.91773 1.00676 0.00000 1.37439
|
|
104 7PY -2.60089 0.00000 0.00000 -2.84493 0.00000
|
|
105 7PZ -2.54532 0.00000 0.00000 2.53430 0.00000
|
|
106 8D 0 -0.01631 0.00000 0.00000 0.00764 0.00000
|
|
107 8D+1 0.00000 -0.01166 -0.00031 0.00000 -0.00853
|
|
108 8D-1 0.02842 0.00000 0.00000 0.00939 0.00000
|
|
109 8D+2 -0.03106 0.00000 0.00000 -0.00872 0.00000
|
|
110 8D-2 0.00000 0.00167 -0.01797 0.00000 0.01981
|
|
111 9D 0 0.28952 0.00000 0.00000 -0.59052 0.00000
|
|
112 9D+1 0.00000 0.13919 0.09568 0.00000 -0.07974
|
|
113 9D-1 0.16290 0.00000 0.00000 -0.29796 0.00000
|
|
114 9D+2 0.05233 0.00000 0.00000 -0.43023 0.00000
|
|
115 9D-2 0.00000 0.39795 0.22740 0.00000 -0.78836
|
|
116 4 H 1S 0.03487 -0.06040 0.04942 0.02853 0.00000
|
|
117 2S -0.64371 1.11493 0.73385 0.42369 0.00000
|
|
118 3S -6.86179 11.88497 -3.21637 -1.85697 0.00000
|
|
119 4S -1.18888 2.05919 -0.33397 -0.19282 0.00000
|
|
120 5PX 0.00709 0.01337 0.03007 0.01324 0.01456
|
|
121 5PY -0.02156 -0.00709 0.01324 0.01478 -0.02522
|
|
122 5PZ -0.01134 0.01965 0.01883 0.01087 0.00000
|
|
123 6PX -0.39985 0.44039 -0.32733 -0.22722 -0.14600
|
|
124 6PY 0.02131 0.39985 -0.22722 -0.06496 0.25288
|
|
125 6PZ 0.27880 -0.48289 -0.16770 -0.09682 0.00000
|
|
126 7PX -1.52361 1.72124 -1.88201 -1.66783 -0.68720
|
|
127 7PY 0.03808 1.52361 -1.66783 0.04384 1.19026
|
|
128 7PZ 1.27266 -2.20431 -2.19477 -1.26715 0.00000
|
|
129 8D 0 0.00815 -0.01412 -0.00662 -0.00382 0.00000
|
|
130 8D+1 0.00726 -0.02423 0.00696 0.00420 0.00427
|
|
131 8D-1 0.01585 -0.00726 0.00420 0.00212 -0.00739
|
|
132 8D+2 -0.00902 0.01273 0.00401 -0.01566 0.01716
|
|
133 8D-2 -0.01273 0.02371 -0.01103 0.00401 -0.00991
|
|
134 9D 0 -0.14476 0.25073 0.51140 0.29526 0.00000
|
|
135 9D+1 0.13081 -0.08738 -0.19955 -0.17045 0.03987
|
|
136 9D-1 -0.06367 -0.13081 -0.17045 -0.00273 -0.06906
|
|
137 9D+2 -0.28538 -0.19498 -0.28476 0.06299 -0.68274
|
|
138 9D-2 0.19498 0.06024 -0.26582 -0.28476 0.39418
|
|
139 5 H 1S 0.03487 0.06040 -0.04942 0.02853 0.00000
|
|
140 2S -0.64371 -1.11493 -0.73385 0.42369 0.00000
|
|
141 3S -6.86179 -11.88497 3.21637 -1.85697 0.00000
|
|
142 4S -1.18888 -2.05919 0.33397 -0.19282 0.00000
|
|
143 5PX -0.00709 0.01337 0.03007 -0.01324 0.01456
|
|
144 5PY -0.02156 0.00709 -0.01324 0.01478 0.02522
|
|
145 5PZ -0.01134 -0.01965 -0.01883 0.01087 0.00000
|
|
146 6PX 0.39985 0.44039 -0.32733 0.22722 -0.14600
|
|
147 6PY 0.02131 -0.39985 0.22722 -0.06496 -0.25288
|
|
148 6PZ 0.27880 0.48289 0.16770 -0.09682 0.00000
|
|
149 7PX 1.52361 1.72124 -1.88201 1.66783 -0.68720
|
|
150 7PY 0.03808 -1.52361 1.66783 0.04384 -1.19026
|
|
151 7PZ 1.27266 2.20431 2.19477 -1.26715 0.00000
|
|
152 8D 0 0.00815 0.01412 0.00662 -0.00382 0.00000
|
|
153 8D+1 -0.00726 -0.02423 0.00696 -0.00420 0.00427
|
|
154 8D-1 0.01585 0.00726 -0.00420 0.00212 0.00739
|
|
155 8D+2 -0.00902 -0.01273 -0.00401 -0.01566 -0.01716
|
|
156 8D-2 0.01273 0.02371 -0.01103 -0.00401 -0.00991
|
|
157 9D 0 -0.14476 -0.25073 -0.51140 0.29526 0.00000
|
|
158 9D+1 -0.13081 -0.08738 -0.19955 0.17045 0.03987
|
|
159 9D-1 -0.06367 0.13081 0.17045 -0.00273 0.06906
|
|
160 9D+2 -0.28538 0.19498 0.28476 0.06299 0.68274
|
|
161 9D-2 -0.19498 0.06024 -0.26582 0.28476 0.39418
|
|
162 6 H 1S 0.06974 0.00000 0.00000 -0.05706 0.00000
|
|
163 2S -1.28741 0.00000 0.00000 -0.84738 0.00000
|
|
164 3S -13.72358 0.00000 0.00000 3.71395 0.00000
|
|
165 4S -2.37775 0.00000 0.00000 0.38564 0.00000
|
|
166 5PX 0.00000 0.02565 -0.00713 0.00000 -0.02912
|
|
167 5PY -0.00927 0.00000 0.00000 -0.03771 0.00000
|
|
168 5PZ 0.02269 0.00000 0.00000 0.02174 0.00000
|
|
169 6PX 0.00000 -0.25216 -0.06623 0.00000 0.29200
|
|
170 6PY -0.67124 0.00000 0.00000 0.45852 0.00000
|
|
171 6PZ -0.55759 0.00000 0.00000 -0.19364 0.00000
|
|
172 7PX 0.00000 -0.91773 -1.00676 0.00000 1.37439
|
|
173 7PY -2.60089 0.00000 0.00000 2.84493 0.00000
|
|
174 7PZ -2.54532 0.00000 0.00000 -2.53430 0.00000
|
|
175 8D 0 0.01631 0.00000 0.00000 0.00764 0.00000
|
|
176 8D+1 0.00000 0.01166 -0.00031 0.00000 0.00853
|
|
177 8D-1 -0.02842 0.00000 0.00000 0.00939 0.00000
|
|
178 8D+2 0.03106 0.00000 0.00000 -0.00872 0.00000
|
|
179 8D-2 0.00000 -0.00167 -0.01797 0.00000 -0.01981
|
|
180 9D 0 -0.28952 0.00000 0.00000 -0.59052 0.00000
|
|
181 9D+1 0.00000 -0.13919 0.09568 0.00000 0.07974
|
|
182 9D-1 -0.16290 0.00000 0.00000 -0.29796 0.00000
|
|
183 9D+2 -0.05233 0.00000 0.00000 -0.43023 0.00000
|
|
184 9D-2 0.00000 -0.39795 0.22740 0.00000 0.78836
|
|
185 7 H 1S -0.03487 -0.06040 -0.04942 0.02853 0.00000
|
|
186 2S 0.64371 1.11493 -0.73385 0.42369 0.00000
|
|
187 3S 6.86179 11.88497 3.21637 -1.85697 0.00000
|
|
188 4S 1.18888 2.05919 0.33397 -0.19282 0.00000
|
|
189 5PX -0.00709 0.01337 -0.03007 0.01324 0.01456
|
|
190 5PY -0.02156 0.00709 0.01324 -0.01478 0.02522
|
|
191 5PZ -0.01134 -0.01965 0.01883 -0.01087 0.00000
|
|
192 6PX 0.39985 0.44039 0.32733 -0.22722 -0.14600
|
|
193 6PY 0.02131 -0.39985 -0.22722 0.06496 -0.25288
|
|
194 6PZ 0.27880 0.48289 -0.16770 0.09682 0.00000
|
|
195 7PX 1.52361 1.72124 1.88201 -1.66783 -0.68720
|
|
196 7PY 0.03808 -1.52361 -1.66783 -0.04384 -1.19026
|
|
197 7PZ 1.27266 2.20431 -2.19477 1.26715 0.00000
|
|
198 8D 0 -0.00815 -0.01412 0.00662 -0.00382 0.00000
|
|
199 8D+1 0.00726 0.02423 0.00696 -0.00420 -0.00427
|
|
200 8D-1 -0.01585 -0.00726 -0.00420 0.00212 -0.00739
|
|
201 8D+2 0.00902 0.01273 -0.00401 -0.01566 0.01716
|
|
202 8D-2 -0.01273 -0.02371 -0.01103 -0.00401 0.00991
|
|
203 9D 0 0.14476 0.25073 -0.51140 0.29526 0.00000
|
|
204 9D+1 0.13081 0.08738 -0.19955 0.17045 -0.03987
|
|
205 9D-1 0.06367 -0.13081 0.17045 -0.00273 -0.06906
|
|
206 9D+2 0.28538 -0.19498 0.28476 0.06299 -0.68274
|
|
207 9D-2 0.19498 -0.06024 -0.26582 0.28476 -0.39418
|
|
208 8 H 1S -0.03487 0.06040 0.04942 0.02853 0.00000
|
|
209 2S 0.64371 -1.11493 0.73385 0.42369 0.00000
|
|
210 3S 6.86179 -11.88497 -3.21637 -1.85697 0.00000
|
|
211 4S 1.18888 -2.05919 -0.33397 -0.19282 0.00000
|
|
212 5PX 0.00709 0.01337 -0.03007 -0.01324 0.01456
|
|
213 5PY -0.02156 -0.00709 -0.01324 -0.01478 -0.02522
|
|
214 5PZ -0.01134 0.01965 -0.01883 -0.01087 0.00000
|
|
215 6PX -0.39985 0.44039 0.32733 0.22722 -0.14600
|
|
216 6PY 0.02131 0.39985 0.22722 0.06496 0.25288
|
|
217 6PZ 0.27880 -0.48289 0.16770 0.09682 0.00000
|
|
218 7PX -1.52361 1.72124 1.88201 1.66783 -0.68720
|
|
219 7PY 0.03808 1.52361 1.66783 -0.04384 1.19026
|
|
220 7PZ 1.27266 -2.20431 2.19477 1.26715 0.00000
|
|
221 8D 0 -0.00815 0.01412 -0.00662 -0.00382 0.00000
|
|
222 8D+1 -0.00726 0.02423 0.00696 0.00420 -0.00427
|
|
223 8D-1 -0.01585 0.00726 0.00420 0.00212 0.00739
|
|
224 8D+2 0.00902 -0.01273 0.00401 -0.01566 -0.01716
|
|
225 8D-2 0.01273 -0.02371 -0.01103 0.00401 0.00991
|
|
226 9D 0 0.14476 -0.25073 0.51140 0.29526 0.00000
|
|
227 9D+1 -0.13081 0.08738 -0.19955 -0.17045 -0.03987
|
|
228 9D-1 0.06367 0.13081 -0.17045 -0.00273 0.06906
|
|
229 9D+2 0.28538 0.19498 -0.28476 0.06299 0.68274
|
|
230 9D-2 -0.19498 -0.06024 -0.26582 -0.28476 -0.39418
|
|
71 72 73 74 75
|
|
(A2U)--V (A2G)--V (EG)--V (EG)--V (A1G)--V
|
|
Eigenvalues -- 0.90692 0.92846 0.95446 0.95446 0.95738
|
|
1 1 C 1S 0.01376 0.00000 0.00000 0.00000 0.08529
|
|
2 2S 0.03182 0.00000 0.00000 0.00000 -0.18198
|
|
3 3S -0.02707 0.00000 0.00000 0.00000 -0.19967
|
|
4 4S 1.02758 0.00000 0.00000 0.00000 23.55587
|
|
5 5S 2.90204 0.00000 0.00000 0.00000 3.47842
|
|
6 6PX 0.00000 0.00000 0.00000 -0.15419 0.00000
|
|
7 6PY 0.00000 0.00000 0.15419 0.00000 0.00000
|
|
8 6PZ -0.27271 0.00000 0.00000 0.00000 -0.07435
|
|
9 7PX 0.00000 0.00000 0.00000 0.46884 0.00000
|
|
10 7PY 0.00000 0.00000 -0.46884 0.00000 0.00000
|
|
11 7PZ -0.01352 0.00000 0.00000 0.00000 1.15682
|
|
12 8PX 0.00000 0.00000 0.00000 2.60510 0.00000
|
|
13 8PY 0.00000 0.00000 -2.60510 0.00000 0.00000
|
|
14 8PZ 17.06237 0.00000 0.00000 0.00000 3.87886
|
|
15 9PX 0.00000 0.00000 0.00000 1.42343 0.00000
|
|
16 9PY 0.00000 0.00000 -1.42343 0.00000 0.00000
|
|
17 9PZ 2.27412 0.00000 0.00000 0.00000 0.56990
|
|
18 10D 0 -0.01424 0.00000 0.00000 0.00000 -0.02985
|
|
19 10D+1 0.00000 0.00000 0.00000 0.02493 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.02493 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.05630 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 -0.05630 0.00000
|
|
23 11D 0 -0.24184 0.00000 0.00000 0.00000 -0.51803
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.00625 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00625 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.26858 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.26858 0.00000
|
|
28 12D 0 -1.98954 0.00000 0.00000 0.00000 -1.02306
|
|
29 12D+1 0.00000 0.00000 0.00000 3.22827 0.00000
|
|
30 12D-1 0.00000 0.00000 -3.22827 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 -2.72576 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 2.72576 0.00000
|
|
33 13F 0 0.00235 0.00000 0.00000 0.00000 -0.03457
|
|
34 13F+1 0.00000 0.00000 0.00000 0.01598 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.01598 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00709 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 -0.00709 0.00000
|
|
38 13F+3 0.00000 0.00390 0.00000 0.00000 0.00000
|
|
39 13F-3 -0.02715 0.00000 0.00000 0.00000 -0.06005
|
|
40 14F 0 -0.21862 0.00000 0.00000 0.00000 -0.59009
|
|
41 14F+1 0.00000 0.00000 0.00000 -0.49420 0.00000
|
|
42 14F-1 0.00000 0.00000 0.49420 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 -0.45073 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.45073 0.00000
|
|
45 14F+3 0.00000 0.98499 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.00450 0.00000 0.00000 0.00000 -0.35979
|
|
47 2 C 1S -0.01376 0.00000 0.00000 0.00000 0.08529
|
|
48 2S -0.03182 0.00000 0.00000 0.00000 -0.18198
|
|
49 3S 0.02707 0.00000 0.00000 0.00000 -0.19967
|
|
50 4S -1.02758 0.00000 0.00000 0.00000 23.55587
|
|
51 5S -2.90204 0.00000 0.00000 0.00000 3.47842
|
|
52 6PX 0.00000 0.00000 0.00000 0.15419 0.00000
|
|
53 6PY 0.00000 0.00000 -0.15419 0.00000 0.00000
|
|
54 6PZ -0.27271 0.00000 0.00000 0.00000 0.07435
|
|
55 7PX 0.00000 0.00000 0.00000 -0.46884 0.00000
|
|
56 7PY 0.00000 0.00000 0.46884 0.00000 0.00000
|
|
57 7PZ -0.01352 0.00000 0.00000 0.00000 -1.15682
|
|
58 8PX 0.00000 0.00000 0.00000 -2.60510 0.00000
|
|
59 8PY 0.00000 0.00000 2.60510 0.00000 0.00000
|
|
60 8PZ 17.06237 0.00000 0.00000 0.00000 -3.87886
|
|
61 9PX 0.00000 0.00000 0.00000 -1.42343 0.00000
|
|
62 9PY 0.00000 0.00000 1.42343 0.00000 0.00000
|
|
63 9PZ 2.27412 0.00000 0.00000 0.00000 -0.56990
|
|
64 10D 0 0.01424 0.00000 0.00000 0.00000 -0.02985
|
|
65 10D+1 0.00000 0.00000 0.00000 0.02493 0.00000
|
|
66 10D-1 0.00000 0.00000 -0.02493 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.05630 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 -0.05630 0.00000
|
|
69 11D 0 0.24184 0.00000 0.00000 0.00000 -0.51803
|
|
70 11D+1 0.00000 0.00000 0.00000 -0.00625 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00625 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 -0.26858 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.26858 0.00000
|
|
74 12D 0 1.98954 0.00000 0.00000 0.00000 -1.02306
|
|
75 12D+1 0.00000 0.00000 0.00000 3.22827 0.00000
|
|
76 12D-1 0.00000 0.00000 -3.22827 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 -2.72576 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 2.72576 0.00000
|
|
79 13F 0 0.00235 0.00000 0.00000 0.00000 0.03457
|
|
80 13F+1 0.00000 0.00000 0.00000 -0.01598 0.00000
|
|
81 13F-1 0.00000 0.00000 0.01598 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 -0.00709 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00709 0.00000
|
|
84 13F+3 0.00000 -0.00390 0.00000 0.00000 0.00000
|
|
85 13F-3 -0.02715 0.00000 0.00000 0.00000 0.06005
|
|
86 14F 0 -0.21862 0.00000 0.00000 0.00000 0.59009
|
|
87 14F+1 0.00000 0.00000 0.00000 0.49420 0.00000
|
|
88 14F-1 0.00000 0.00000 -0.49420 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.45073 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 -0.45073 0.00000
|
|
91 14F+3 0.00000 -0.98499 0.00000 0.00000 0.00000
|
|
92 14F-3 -0.00450 0.00000 0.00000 0.00000 0.35979
|
|
93 3 H 1S 0.03099 0.00000 -0.06635 0.00000 0.03736
|
|
94 2S -0.83402 0.00000 -0.77444 0.00000 -2.42697
|
|
95 3S -7.80186 0.00000 7.84928 0.00000 -6.75470
|
|
96 4S -1.22172 0.00000 1.86417 0.00000 -0.38104
|
|
97 5PX 0.00000 -0.03991 0.00000 0.02576 0.00000
|
|
98 5PY -0.00830 0.00000 0.01705 0.00000 -0.00231
|
|
99 5PZ 0.02334 0.00000 0.02665 0.00000 0.00586
|
|
100 6PX 0.00000 0.57360 0.00000 -0.49242 0.00000
|
|
101 6PY 0.44326 0.00000 -0.27302 0.00000 0.85070
|
|
102 6PZ -0.14890 0.00000 -0.40109 0.00000 0.24565
|
|
103 7PX 0.00000 1.96217 0.00000 -3.24833 0.00000
|
|
104 7PY 1.86557 0.00000 -3.04683 0.00000 2.11814
|
|
105 7PZ -0.48406 0.00000 -0.70646 0.00000 0.84521
|
|
106 8D 0 0.00849 0.00000 -0.01189 0.00000 0.01466
|
|
107 8D+1 0.00000 -0.00871 0.00000 -0.00648 0.00000
|
|
108 8D-1 -0.01327 0.00000 0.00643 0.00000 -0.01530
|
|
109 8D+2 0.01088 0.00000 -0.01818 0.00000 0.02974
|
|
110 8D-2 0.00000 0.00927 0.00000 0.01213 0.00000
|
|
111 9D 0 0.21802 0.00000 0.08474 0.00000 0.29852
|
|
112 9D+1 0.00000 -0.38849 0.00000 0.43514 0.00000
|
|
113 9D-1 0.25376 0.00000 0.79968 0.00000 -0.31320
|
|
114 9D+2 0.08426 0.00000 -0.06998 0.00000 0.25069
|
|
115 9D-2 0.00000 -0.84765 0.00000 0.50434 0.00000
|
|
116 4 H 1S 0.03099 0.00000 0.03317 -0.05746 0.03736
|
|
117 2S -0.83402 0.00000 0.38722 -0.67069 -2.42697
|
|
118 3S -7.80186 0.00000 -3.92464 6.79768 -6.75470
|
|
119 4S -1.22172 0.00000 -0.93209 1.61442 -0.38104
|
|
120 5PX 0.00719 0.01995 0.01854 -0.00635 0.00200
|
|
121 5PY 0.00415 -0.03456 -0.01506 -0.01854 0.00115
|
|
122 5PZ 0.02334 0.00000 -0.01333 0.02308 0.00586
|
|
123 6PX -0.38388 -0.28680 -0.33144 0.08166 -0.73673
|
|
124 6PY -0.22163 0.49675 0.30106 0.33144 -0.42535
|
|
125 6PZ -0.14890 0.00000 0.20054 -0.34735 0.24565
|
|
126 7PX -1.61563 -0.98108 -2.72589 1.47304 -1.83436
|
|
127 7PY -0.93278 1.69929 1.67454 2.72589 -1.05907
|
|
128 7PZ -0.48406 0.00000 0.35323 -0.61181 0.84521
|
|
129 8D 0 0.00849 0.00000 0.00595 -0.01030 0.01466
|
|
130 8D+1 0.01149 0.00435 -0.00002 -0.00644 0.01325
|
|
131 8D-1 0.00664 -0.00754 0.00647 0.00002 0.00765
|
|
132 8D+2 -0.00544 0.00803 -0.01365 0.00262 -0.01487
|
|
133 8D-2 -0.00943 -0.00463 -0.00262 0.01667 -0.02575
|
|
134 9D 0 0.21802 0.00000 -0.04237 0.07339 0.29852
|
|
135 9D+1 -0.21976 0.19425 0.53469 -0.49097 0.27124
|
|
136 9D-1 -0.12688 -0.33644 -0.12643 -0.53469 0.15660
|
|
137 9D+2 -0.04213 -0.73409 -0.39575 -0.18808 -0.12534
|
|
138 9D-2 -0.07298 0.42382 0.18808 0.17857 -0.21710
|
|
139 5 H 1S 0.03099 0.00000 0.03317 0.05746 0.03736
|
|
140 2S -0.83402 0.00000 0.38722 0.67069 -2.42697
|
|
141 3S -7.80186 0.00000 -3.92464 -6.79768 -6.75470
|
|
142 4S -1.22172 0.00000 -0.93209 -1.61442 -0.38104
|
|
143 5PX -0.00719 0.01995 -0.01854 -0.00635 -0.00200
|
|
144 5PY 0.00415 0.03456 -0.01506 0.01854 0.00115
|
|
145 5PZ 0.02334 0.00000 -0.01333 -0.02308 0.00586
|
|
146 6PX 0.38388 -0.28680 0.33144 0.08166 0.73673
|
|
147 6PY -0.22163 -0.49675 0.30106 -0.33144 -0.42535
|
|
148 6PZ -0.14890 0.00000 0.20054 0.34735 0.24565
|
|
149 7PX 1.61563 -0.98108 2.72589 1.47304 1.83436
|
|
150 7PY -0.93278 -1.69929 1.67454 -2.72589 -1.05907
|
|
151 7PZ -0.48406 0.00000 0.35323 0.61181 0.84521
|
|
152 8D 0 0.00849 0.00000 0.00595 0.01030 0.01466
|
|
153 8D+1 -0.01149 0.00435 0.00002 -0.00644 -0.01325
|
|
154 8D-1 0.00664 0.00754 0.00647 -0.00002 0.00765
|
|
155 8D+2 -0.00544 -0.00803 -0.01365 -0.00262 -0.01487
|
|
156 8D-2 0.00943 -0.00463 0.00262 0.01667 0.02575
|
|
157 9D 0 0.21802 0.00000 -0.04237 -0.07339 0.29852
|
|
158 9D+1 0.21976 0.19425 -0.53469 -0.49097 -0.27124
|
|
159 9D-1 -0.12688 0.33644 -0.12643 0.53469 0.15660
|
|
160 9D+2 -0.04213 0.73409 -0.39575 0.18808 -0.12534
|
|
161 9D-2 0.07298 0.42382 -0.18808 0.17857 0.21710
|
|
162 6 H 1S -0.03099 0.00000 -0.06635 0.00000 0.03736
|
|
163 2S 0.83402 0.00000 -0.77444 0.00000 -2.42697
|
|
164 3S 7.80186 0.00000 7.84928 0.00000 -6.75470
|
|
165 4S 1.22172 0.00000 1.86417 0.00000 -0.38104
|
|
166 5PX 0.00000 0.03991 0.00000 -0.02576 0.00000
|
|
167 5PY -0.00830 0.00000 -0.01705 0.00000 0.00231
|
|
168 5PZ 0.02334 0.00000 -0.02665 0.00000 -0.00586
|
|
169 6PX 0.00000 -0.57360 0.00000 0.49242 0.00000
|
|
170 6PY 0.44326 0.00000 0.27302 0.00000 -0.85070
|
|
171 6PZ -0.14890 0.00000 0.40109 0.00000 -0.24565
|
|
172 7PX 0.00000 -1.96217 0.00000 3.24833 0.00000
|
|
173 7PY 1.86557 0.00000 3.04683 0.00000 -2.11814
|
|
174 7PZ -0.48406 0.00000 0.70646 0.00000 -0.84521
|
|
175 8D 0 -0.00849 0.00000 -0.01189 0.00000 0.01466
|
|
176 8D+1 0.00000 -0.00871 0.00000 -0.00648 0.00000
|
|
177 8D-1 0.01327 0.00000 0.00643 0.00000 -0.01530
|
|
178 8D+2 -0.01088 0.00000 -0.01818 0.00000 0.02974
|
|
179 8D-2 0.00000 0.00927 0.00000 0.01213 0.00000
|
|
180 9D 0 -0.21802 0.00000 0.08474 0.00000 0.29852
|
|
181 9D+1 0.00000 -0.38849 0.00000 0.43514 0.00000
|
|
182 9D-1 -0.25376 0.00000 0.79968 0.00000 -0.31320
|
|
183 9D+2 -0.08426 0.00000 -0.06998 0.00000 0.25069
|
|
184 9D-2 0.00000 -0.84765 0.00000 0.50434 0.00000
|
|
185 7 H 1S -0.03099 0.00000 0.03317 0.05746 0.03736
|
|
186 2S 0.83402 0.00000 0.38722 0.67069 -2.42697
|
|
187 3S 7.80186 0.00000 -3.92464 -6.79768 -6.75470
|
|
188 4S 1.22172 0.00000 -0.93209 -1.61442 -0.38104
|
|
189 5PX -0.00719 -0.01995 0.01854 0.00635 0.00200
|
|
190 5PY 0.00415 -0.03456 0.01506 -0.01854 -0.00115
|
|
191 5PZ 0.02334 0.00000 0.01333 0.02308 -0.00586
|
|
192 6PX 0.38388 0.28680 -0.33144 -0.08166 -0.73673
|
|
193 6PY -0.22163 0.49675 -0.30106 0.33144 0.42535
|
|
194 6PZ -0.14890 0.00000 -0.20054 -0.34735 -0.24565
|
|
195 7PX 1.61563 0.98108 -2.72589 -1.47304 -1.83436
|
|
196 7PY -0.93278 1.69929 -1.67454 2.72589 1.05907
|
|
197 7PZ -0.48406 0.00000 -0.35323 -0.61181 -0.84521
|
|
198 8D 0 -0.00849 0.00000 0.00595 0.01030 0.01466
|
|
199 8D+1 0.01149 0.00435 0.00002 -0.00644 -0.01325
|
|
200 8D-1 -0.00664 0.00754 0.00647 -0.00002 0.00765
|
|
201 8D+2 0.00544 -0.00803 -0.01365 -0.00262 -0.01487
|
|
202 8D-2 -0.00943 -0.00463 0.00262 0.01667 0.02575
|
|
203 9D 0 -0.21802 0.00000 -0.04237 -0.07339 0.29852
|
|
204 9D+1 -0.21976 0.19425 -0.53469 -0.49097 -0.27124
|
|
205 9D-1 0.12688 0.33644 -0.12643 0.53469 0.15660
|
|
206 9D+2 0.04213 0.73409 -0.39575 0.18808 -0.12534
|
|
207 9D-2 -0.07298 0.42382 -0.18808 0.17857 0.21710
|
|
208 8 H 1S -0.03099 0.00000 0.03317 -0.05746 0.03736
|
|
209 2S 0.83402 0.00000 0.38722 -0.67069 -2.42697
|
|
210 3S 7.80186 0.00000 -3.92464 6.79768 -6.75470
|
|
211 4S 1.22172 0.00000 -0.93209 1.61442 -0.38104
|
|
212 5PX 0.00719 -0.01995 -0.01854 0.00635 -0.00200
|
|
213 5PY 0.00415 0.03456 0.01506 0.01854 -0.00115
|
|
214 5PZ 0.02334 0.00000 0.01333 -0.02308 -0.00586
|
|
215 6PX -0.38388 0.28680 0.33144 -0.08166 0.73673
|
|
216 6PY -0.22163 -0.49675 -0.30106 -0.33144 0.42535
|
|
217 6PZ -0.14890 0.00000 -0.20054 0.34735 -0.24565
|
|
218 7PX -1.61563 0.98108 2.72589 -1.47304 1.83436
|
|
219 7PY -0.93278 -1.69929 -1.67454 -2.72589 1.05907
|
|
220 7PZ -0.48406 0.00000 -0.35323 0.61181 -0.84521
|
|
221 8D 0 -0.00849 0.00000 0.00595 -0.01030 0.01466
|
|
222 8D+1 -0.01149 0.00435 -0.00002 -0.00644 0.01325
|
|
223 8D-1 -0.00664 -0.00754 0.00647 0.00002 0.00765
|
|
224 8D+2 0.00544 0.00803 -0.01365 0.00262 -0.01487
|
|
225 8D-2 0.00943 -0.00463 -0.00262 0.01667 -0.02575
|
|
226 9D 0 -0.21802 0.00000 -0.04237 0.07339 0.29852
|
|
227 9D+1 0.21976 0.19425 0.53469 -0.49097 0.27124
|
|
228 9D-1 0.12688 -0.33644 -0.12643 -0.53469 0.15660
|
|
229 9D+2 0.04213 -0.73409 -0.39575 -0.18808 -0.12534
|
|
230 9D-2 0.07298 0.42382 0.18808 0.17857 -0.21710
|
|
76 77 78 79 80
|
|
(A2U)--V (EU)--V (EU)--V (EG)--V (EG)--V
|
|
Eigenvalues -- 0.97228 0.98541 0.98541 1.00765 1.00765
|
|
1 1 C 1S 0.07154 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.27529 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.33164 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 30.41589 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 11.76950 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 -0.05390 0.00000 0.01545 0.00000
|
|
7 6PY 0.00000 0.00000 -0.05390 0.00000 0.01545
|
|
8 6PZ 0.08069 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.71036 0.00000 -0.75725 0.00000
|
|
10 7PY 0.00000 0.00000 0.71036 0.00000 -0.75725
|
|
11 7PZ 0.68002 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 1.75209 0.00000 -7.30898 0.00000
|
|
13 8PY 0.00000 0.00000 1.75209 0.00000 -7.30898
|
|
14 8PZ -9.40150 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 -0.69419 0.00000 0.16673 0.00000
|
|
16 9PY 0.00000 0.00000 -0.69419 0.00000 0.16673
|
|
17 9PZ -3.00693 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 -0.03640 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.04574 0.00000 0.00129 0.00000
|
|
20 10D-1 0.00000 0.00000 0.04574 0.00000 0.00129
|
|
21 10D+2 0.00000 0.00000 0.00968 0.00000 -0.00750
|
|
22 10D-2 0.00000 0.00968 0.00000 -0.00750 0.00000
|
|
23 11D 0 0.10611 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 -0.32246 0.00000 -1.05767 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.32246 0.00000 -1.05767
|
|
26 11D+2 0.00000 0.00000 -1.44875 0.00000 0.99378
|
|
27 11D-2 0.00000 -1.44875 0.00000 0.99378 0.00000
|
|
28 12D 0 3.76699 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.33463 0.00000 9.39855 0.00000
|
|
30 12D-1 0.00000 0.00000 0.33463 0.00000 9.39855
|
|
31 12D+2 0.00000 0.00000 4.15169 0.00000 2.13946
|
|
32 12D-2 0.00000 4.15169 0.00000 2.13946 0.00000
|
|
33 13F 0 -0.11514 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 -0.00073 0.00000 0.01915 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.00073 0.00000 0.01915
|
|
36 13F+2 0.00000 0.00000 0.01662 0.00000 0.00174
|
|
37 13F-2 0.00000 0.01662 0.00000 0.00174 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 -0.05419 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.15731 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 -0.33798 0.00000 0.10198 0.00000
|
|
42 14F-1 0.00000 0.00000 -0.33798 0.00000 0.10198
|
|
43 14F+2 0.00000 0.00000 -1.05507 0.00000 0.82839
|
|
44 14F-2 0.00000 -1.05507 0.00000 0.82839 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.63884 0.00000 0.00000 0.00000 0.00000
|
|
47 2 C 1S -0.07154 0.00000 0.00000 0.00000 0.00000
|
|
48 2S 0.27529 0.00000 0.00000 0.00000 0.00000
|
|
49 3S 0.33164 0.00000 0.00000 0.00000 0.00000
|
|
50 4S -30.41589 0.00000 0.00000 0.00000 0.00000
|
|
51 5S -11.76950 0.00000 0.00000 0.00000 0.00000
|
|
52 6PX 0.00000 -0.05390 0.00000 -0.01545 0.00000
|
|
53 6PY 0.00000 0.00000 -0.05390 0.00000 -0.01545
|
|
54 6PZ 0.08069 0.00000 0.00000 0.00000 0.00000
|
|
55 7PX 0.00000 0.71036 0.00000 0.75725 0.00000
|
|
56 7PY 0.00000 0.00000 0.71036 0.00000 0.75725
|
|
57 7PZ 0.68002 0.00000 0.00000 0.00000 0.00000
|
|
58 8PX 0.00000 1.75209 0.00000 7.30898 0.00000
|
|
59 8PY 0.00000 0.00000 1.75209 0.00000 7.30898
|
|
60 8PZ -9.40150 0.00000 0.00000 0.00000 0.00000
|
|
61 9PX 0.00000 -0.69419 0.00000 -0.16673 0.00000
|
|
62 9PY 0.00000 0.00000 -0.69419 0.00000 -0.16673
|
|
63 9PZ -3.00693 0.00000 0.00000 0.00000 0.00000
|
|
64 10D 0 0.03640 0.00000 0.00000 0.00000 0.00000
|
|
65 10D+1 0.00000 -0.04574 0.00000 0.00129 0.00000
|
|
66 10D-1 0.00000 0.00000 -0.04574 0.00000 0.00129
|
|
67 10D+2 0.00000 0.00000 -0.00968 0.00000 -0.00750
|
|
68 10D-2 0.00000 -0.00968 0.00000 -0.00750 0.00000
|
|
69 11D 0 -0.10611 0.00000 0.00000 0.00000 0.00000
|
|
70 11D+1 0.00000 0.32246 0.00000 -1.05767 0.00000
|
|
71 11D-1 0.00000 0.00000 0.32246 0.00000 -1.05767
|
|
72 11D+2 0.00000 0.00000 1.44875 0.00000 0.99378
|
|
73 11D-2 0.00000 1.44875 0.00000 0.99378 0.00000
|
|
74 12D 0 -3.76699 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+1 0.00000 -0.33463 0.00000 9.39855 0.00000
|
|
76 12D-1 0.00000 0.00000 -0.33463 0.00000 9.39855
|
|
77 12D+2 0.00000 0.00000 -4.15169 0.00000 2.13946
|
|
78 12D-2 0.00000 -4.15169 0.00000 2.13946 0.00000
|
|
79 13F 0 -0.11514 0.00000 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 -0.00073 0.00000 -0.01915 0.00000
|
|
81 13F-1 0.00000 0.00000 -0.00073 0.00000 -0.01915
|
|
82 13F+2 0.00000 0.00000 0.01662 0.00000 -0.00174
|
|
83 13F-2 0.00000 0.01662 0.00000 -0.00174 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 -0.05419 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.15731 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 -0.33798 0.00000 -0.10198 0.00000
|
|
88 14F-1 0.00000 0.00000 -0.33798 0.00000 -0.10198
|
|
89 14F+2 0.00000 0.00000 -1.05507 0.00000 -0.82839
|
|
90 14F-2 0.00000 -1.05507 0.00000 -0.82839 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 -0.63884 0.00000 0.00000 0.00000 0.00000
|
|
93 3 H 1S 0.05957 0.00000 0.03502 0.00000 0.02053
|
|
94 2S -2.02343 0.00000 -1.52225 0.00000 3.50493
|
|
95 3S -2.06520 0.00000 -2.20780 0.00000 -4.23005
|
|
96 4S 0.45830 0.00000 0.45744 0.00000 -0.19064
|
|
97 5PX 0.00000 -0.01365 0.00000 0.01366 0.00000
|
|
98 5PY 0.01026 0.00000 -0.00982 0.00000 -0.00601
|
|
99 5PZ -0.01057 0.00000 0.00080 0.00000 -0.01928
|
|
100 6PX 0.00000 0.45805 0.00000 -0.45902 0.00000
|
|
101 6PY 0.67435 0.00000 0.66462 0.00000 -0.79539
|
|
102 6PZ 0.52837 0.00000 0.22660 0.00000 -0.10736
|
|
103 7PX 0.00000 -1.09834 0.00000 -2.93087 0.00000
|
|
104 7PY 1.28254 0.00000 2.51344 0.00000 0.60136
|
|
105 7PZ -0.12047 0.00000 0.90000 0.00000 -2.32696
|
|
106 8D 0 0.01339 0.00000 0.00089 0.00000 -0.00016
|
|
107 8D+1 0.00000 0.00534 0.00000 0.03006 0.00000
|
|
108 8D-1 -0.03172 0.00000 -0.00726 0.00000 0.01521
|
|
109 8D+2 0.02277 0.00000 0.01451 0.00000 -0.01143
|
|
110 8D-2 0.00000 -0.01737 0.00000 0.00605 0.00000
|
|
111 9D 0 -0.29543 0.00000 -0.13271 0.00000 -0.64765
|
|
112 9D+1 0.00000 0.09764 0.00000 -0.68632 0.00000
|
|
113 9D-1 0.12215 0.00000 -0.77344 0.00000 -0.15270
|
|
114 9D+2 0.52040 0.00000 0.05222 0.00000 -0.51502
|
|
115 9D-2 0.00000 -0.90641 0.00000 0.43640 0.00000
|
|
116 4 H 1S 0.05957 -0.03033 -0.01751 -0.01778 -0.01026
|
|
117 2S -2.02343 1.31831 0.76113 -3.03536 -1.75246
|
|
118 3S -2.06520 1.91201 1.10390 3.66333 2.11503
|
|
119 4S 0.45830 -0.39615 -0.22872 0.16510 0.09532
|
|
120 5PX -0.00889 -0.01077 0.00166 -0.00110 -0.00852
|
|
121 5PY -0.00513 0.00166 -0.01269 -0.00852 0.00874
|
|
122 5PZ -0.01057 -0.00069 -0.00040 0.01670 0.00964
|
|
123 6PX -0.58400 0.61298 0.08945 -0.71130 -0.14565
|
|
124 6PY -0.33717 0.08945 0.50969 -0.14565 -0.54311
|
|
125 6PZ 0.52837 -0.19624 -0.11330 0.09297 0.05368
|
|
126 7PX -1.11071 1.61049 1.56394 -0.28169 1.52950
|
|
127 7PY -0.64127 1.56394 -0.19539 1.52950 -2.04781
|
|
128 7PZ -0.12047 -0.77942 -0.45000 2.01520 1.16348
|
|
129 8D 0 0.01339 -0.00077 -0.00045 0.00014 0.00008
|
|
130 8D+1 0.02747 -0.00411 -0.00546 0.01893 -0.00643
|
|
131 8D-1 0.01586 -0.00546 0.00219 -0.00643 0.02635
|
|
132 8D+2 -0.01138 0.01381 -0.00940 -0.00757 0.00168
|
|
133 8D-2 -0.01972 0.00654 0.01381 -0.00706 -0.00757
|
|
134 9D 0 -0.29543 0.11493 0.06636 0.56088 0.32382
|
|
135 9D+1 -0.10578 -0.55567 -0.37719 -0.28611 0.23106
|
|
136 9D-1 -0.06107 -0.37719 -0.12013 0.23106 -0.55292
|
|
137 9D+2 -0.26020 0.41510 -0.66675 -0.41198 0.19855
|
|
138 9D-2 -0.45068 -0.18744 0.41510 -0.27716 -0.41198
|
|
139 5 H 1S 0.05957 0.03033 -0.01751 0.01778 -0.01026
|
|
140 2S -2.02343 -1.31831 0.76113 3.03536 -1.75246
|
|
141 3S -2.06520 -1.91201 1.10390 -3.66333 2.11503
|
|
142 4S 0.45830 0.39615 -0.22872 -0.16510 0.09532
|
|
143 5PX 0.00889 -0.01077 -0.00166 -0.00110 0.00852
|
|
144 5PY -0.00513 -0.00166 -0.01269 0.00852 0.00874
|
|
145 5PZ -0.01057 0.00069 -0.00040 -0.01670 0.00964
|
|
146 6PX 0.58400 0.61298 -0.08945 -0.71130 0.14565
|
|
147 6PY -0.33717 -0.08945 0.50969 0.14565 -0.54311
|
|
148 6PZ 0.52837 0.19624 -0.11330 -0.09297 0.05368
|
|
149 7PX 1.11071 1.61049 -1.56394 -0.28169 -1.52950
|
|
150 7PY -0.64127 -1.56394 -0.19539 -1.52950 -2.04781
|
|
151 7PZ -0.12047 0.77942 -0.45000 -2.01520 1.16348
|
|
152 8D 0 0.01339 0.00077 -0.00045 -0.00014 0.00008
|
|
153 8D+1 -0.02747 -0.00411 0.00546 0.01893 0.00643
|
|
154 8D-1 0.01586 0.00546 0.00219 0.00643 0.02635
|
|
155 8D+2 -0.01138 -0.01381 -0.00940 0.00757 0.00168
|
|
156 8D-2 0.01972 0.00654 -0.01381 -0.00706 0.00757
|
|
157 9D 0 -0.29543 -0.11493 0.06636 -0.56088 0.32382
|
|
158 9D+1 0.10578 -0.55567 0.37719 -0.28611 -0.23106
|
|
159 9D-1 -0.06107 0.37719 -0.12013 -0.23106 -0.55292
|
|
160 9D+2 -0.26020 -0.41510 -0.66675 0.41198 0.19855
|
|
161 9D-2 0.45068 -0.18744 -0.41510 -0.27716 0.41198
|
|
162 6 H 1S -0.05957 0.00000 -0.03502 0.00000 0.02053
|
|
163 2S 2.02343 0.00000 1.52225 0.00000 3.50493
|
|
164 3S 2.06520 0.00000 2.20780 0.00000 -4.23005
|
|
165 4S -0.45830 0.00000 -0.45744 0.00000 -0.19064
|
|
166 5PX 0.00000 -0.01365 0.00000 -0.01366 0.00000
|
|
167 5PY 0.01026 0.00000 -0.00982 0.00000 0.00601
|
|
168 5PZ -0.01057 0.00000 0.00080 0.00000 0.01928
|
|
169 6PX 0.00000 0.45805 0.00000 0.45902 0.00000
|
|
170 6PY 0.67435 0.00000 0.66462 0.00000 0.79539
|
|
171 6PZ 0.52837 0.00000 0.22660 0.00000 0.10736
|
|
172 7PX 0.00000 -1.09834 0.00000 2.93087 0.00000
|
|
173 7PY 1.28254 0.00000 2.51344 0.00000 -0.60136
|
|
174 7PZ -0.12047 0.00000 0.90000 0.00000 2.32696
|
|
175 8D 0 -0.01339 0.00000 -0.00089 0.00000 -0.00016
|
|
176 8D+1 0.00000 -0.00534 0.00000 0.03006 0.00000
|
|
177 8D-1 0.03172 0.00000 0.00726 0.00000 0.01521
|
|
178 8D+2 -0.02277 0.00000 -0.01451 0.00000 -0.01143
|
|
179 8D-2 0.00000 0.01737 0.00000 0.00605 0.00000
|
|
180 9D 0 0.29543 0.00000 0.13271 0.00000 -0.64765
|
|
181 9D+1 0.00000 -0.09764 0.00000 -0.68632 0.00000
|
|
182 9D-1 -0.12215 0.00000 0.77344 0.00000 -0.15270
|
|
183 9D+2 -0.52040 0.00000 -0.05222 0.00000 -0.51502
|
|
184 9D-2 0.00000 0.90641 0.00000 0.43640 0.00000
|
|
185 7 H 1S -0.05957 -0.03033 0.01751 0.01778 -0.01026
|
|
186 2S 2.02343 1.31831 -0.76113 3.03536 -1.75246
|
|
187 3S 2.06520 1.91201 -1.10390 -3.66333 2.11503
|
|
188 4S -0.45830 -0.39615 0.22872 -0.16510 0.09532
|
|
189 5PX 0.00889 -0.01077 -0.00166 0.00110 -0.00852
|
|
190 5PY -0.00513 -0.00166 -0.01269 -0.00852 -0.00874
|
|
191 5PZ -0.01057 0.00069 -0.00040 0.01670 -0.00964
|
|
192 6PX 0.58400 0.61298 -0.08945 0.71130 -0.14565
|
|
193 6PY -0.33717 -0.08945 0.50969 -0.14565 0.54311
|
|
194 6PZ 0.52837 0.19624 -0.11330 0.09297 -0.05368
|
|
195 7PX 1.11071 1.61049 -1.56394 0.28169 1.52950
|
|
196 7PY -0.64127 -1.56394 -0.19539 1.52950 2.04781
|
|
197 7PZ -0.12047 0.77942 -0.45000 2.01520 -1.16348
|
|
198 8D 0 -0.01339 -0.00077 0.00045 -0.00014 0.00008
|
|
199 8D+1 0.02747 0.00411 -0.00546 0.01893 0.00643
|
|
200 8D-1 -0.01586 -0.00546 -0.00219 0.00643 0.02635
|
|
201 8D+2 0.01138 0.01381 0.00940 0.00757 0.00168
|
|
202 8D-2 -0.01972 -0.00654 0.01381 -0.00706 0.00757
|
|
203 9D 0 0.29543 0.11493 -0.06636 -0.56088 0.32382
|
|
204 9D+1 -0.10578 0.55567 -0.37719 -0.28611 -0.23106
|
|
205 9D-1 0.06107 -0.37719 0.12013 -0.23106 -0.55292
|
|
206 9D+2 0.26020 0.41510 0.66675 0.41198 0.19855
|
|
207 9D-2 -0.45068 0.18744 0.41510 -0.27716 0.41198
|
|
208 8 H 1S -0.05957 0.03033 0.01751 -0.01778 -0.01026
|
|
209 2S 2.02343 -1.31831 -0.76113 -3.03536 -1.75246
|
|
210 3S 2.06520 -1.91201 -1.10390 3.66333 2.11503
|
|
211 4S -0.45830 0.39615 0.22872 0.16510 0.09532
|
|
212 5PX -0.00889 -0.01077 0.00166 0.00110 0.00852
|
|
213 5PY -0.00513 0.00166 -0.01269 0.00852 -0.00874
|
|
214 5PZ -0.01057 -0.00069 -0.00040 -0.01670 -0.00964
|
|
215 6PX -0.58400 0.61298 0.08945 0.71130 0.14565
|
|
216 6PY -0.33717 0.08945 0.50969 0.14565 0.54311
|
|
217 6PZ 0.52837 -0.19624 -0.11330 -0.09297 -0.05368
|
|
218 7PX -1.11071 1.61049 1.56394 0.28169 -1.52950
|
|
219 7PY -0.64127 1.56394 -0.19539 -1.52950 2.04781
|
|
220 7PZ -0.12047 -0.77942 -0.45000 -2.01520 -1.16348
|
|
221 8D 0 -0.01339 0.00077 0.00045 0.00014 0.00008
|
|
222 8D+1 -0.02747 0.00411 0.00546 0.01893 -0.00643
|
|
223 8D-1 -0.01586 0.00546 -0.00219 -0.00643 0.02635
|
|
224 8D+2 0.01138 -0.01381 0.00940 -0.00757 0.00168
|
|
225 8D-2 0.01972 -0.00654 -0.01381 -0.00706 -0.00757
|
|
226 9D 0 0.29543 -0.11493 -0.06636 0.56088 0.32382
|
|
227 9D+1 0.10578 0.55567 0.37719 -0.28611 0.23106
|
|
228 9D-1 0.06107 0.37719 0.12013 0.23106 -0.55292
|
|
229 9D+2 0.26020 -0.41510 0.66675 -0.41198 0.19855
|
|
230 9D-2 0.45068 0.18744 -0.41510 -0.27716 -0.41198
|
|
81 82 83 84 85
|
|
(A1U)--V (A1G)--V (EU)--V (EU)--V (EU)--V
|
|
Eigenvalues -- 1.01391 1.04187 1.08679 1.08679 1.09992
|
|
1 1 C 1S 0.00000 -0.00136 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.03996 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.04216 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -1.09388 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 -0.94507 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 -0.10407 0.00000
|
|
7 6PY 0.00000 0.00000 0.10407 0.00000 0.08942
|
|
8 6PZ 0.00000 -0.01895 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.31592 0.00000
|
|
10 7PY 0.00000 0.00000 -0.31592 0.00000 -1.03046
|
|
11 7PZ 0.00000 0.14041 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 5.43496 0.00000
|
|
13 8PY 0.00000 0.00000 -5.43496 0.00000 -1.90111
|
|
14 8PZ 0.00000 1.00857 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 -0.38313 0.00000
|
|
16 9PY 0.00000 0.00000 0.38313 0.00000 0.67427
|
|
17 9PZ 0.00000 0.07464 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.02577 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.04263 0.00000
|
|
20 10D-1 0.00000 0.00000 0.04263 0.00000 -0.00268
|
|
21 10D+2 0.00000 0.00000 0.00878 0.00000 0.05091
|
|
22 10D-2 0.00000 0.00000 0.00000 -0.00878 0.00000
|
|
23 11D 0 0.00000 0.12342 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.87527 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.87527 0.00000 -0.49407
|
|
26 11D+2 0.00000 0.00000 0.74245 0.00000 -0.00649
|
|
27 11D-2 0.00000 0.00000 0.00000 -0.74245 0.00000
|
|
28 12D 0 0.00000 4.06851 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 3.32849 0.00000
|
|
30 12D-1 0.00000 0.00000 -3.32849 0.00000 -0.40039
|
|
31 12D+2 0.00000 0.00000 -2.08316 0.00000 2.61710
|
|
32 12D-2 0.00000 0.00000 0.00000 2.08316 0.00000
|
|
33 13F 0 0.00000 -0.01240 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.01785 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.01785 0.00000 -0.01337
|
|
36 13F+2 0.00000 0.00000 0.02225 0.00000 0.02324
|
|
37 13F-2 0.00000 0.00000 0.00000 -0.02225 0.00000
|
|
38 13F+3 0.00528 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.04849 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.20303 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.36238 0.00000
|
|
42 14F-1 0.00000 0.00000 -0.36238 0.00000 0.14218
|
|
43 14F+2 0.00000 0.00000 0.69495 0.00000 0.07161
|
|
44 14F-2 0.00000 0.00000 0.00000 -0.69495 0.00000
|
|
45 14F+3 -0.61415 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 -0.66336 0.00000 0.00000 0.00000
|
|
47 2 C 1S 0.00000 -0.00136 0.00000 0.00000 0.00000
|
|
48 2S 0.00000 0.03996 0.00000 0.00000 0.00000
|
|
49 3S 0.00000 0.04216 0.00000 0.00000 0.00000
|
|
50 4S 0.00000 -1.09388 0.00000 0.00000 0.00000
|
|
51 5S 0.00000 -0.94507 0.00000 0.00000 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 -0.10407 0.00000
|
|
53 6PY 0.00000 0.00000 0.10407 0.00000 0.08942
|
|
54 6PZ 0.00000 0.01895 0.00000 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 0.31592 0.00000
|
|
56 7PY 0.00000 0.00000 -0.31592 0.00000 -1.03046
|
|
57 7PZ 0.00000 -0.14041 0.00000 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 5.43496 0.00000
|
|
59 8PY 0.00000 0.00000 -5.43496 0.00000 -1.90111
|
|
60 8PZ 0.00000 -1.00857 0.00000 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 -0.38313 0.00000
|
|
62 9PY 0.00000 0.00000 0.38313 0.00000 0.67427
|
|
63 9PZ 0.00000 -0.07464 0.00000 0.00000 0.00000
|
|
64 10D 0 0.00000 -0.02577 0.00000 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.04263 0.00000
|
|
66 10D-1 0.00000 0.00000 -0.04263 0.00000 0.00268
|
|
67 10D+2 0.00000 0.00000 -0.00878 0.00000 -0.05091
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00878 0.00000
|
|
69 11D 0 0.00000 0.12342 0.00000 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 -0.87527 0.00000
|
|
71 11D-1 0.00000 0.00000 0.87527 0.00000 0.49407
|
|
72 11D+2 0.00000 0.00000 -0.74245 0.00000 0.00649
|
|
73 11D-2 0.00000 0.00000 0.00000 0.74245 0.00000
|
|
74 12D 0 0.00000 4.06851 0.00000 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 -3.32849 0.00000
|
|
76 12D-1 0.00000 0.00000 3.32849 0.00000 0.40039
|
|
77 12D+2 0.00000 0.00000 2.08316 0.00000 -2.61710
|
|
78 12D-2 0.00000 0.00000 0.00000 -2.08316 0.00000
|
|
79 13F 0 0.00000 0.01240 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.01785 0.00000
|
|
81 13F-1 0.00000 0.00000 -0.01785 0.00000 -0.01337
|
|
82 13F+2 0.00000 0.00000 0.02225 0.00000 0.02324
|
|
83 13F-2 0.00000 0.00000 0.00000 -0.02225 0.00000
|
|
84 13F+3 0.00528 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 -0.04849 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 -0.20303 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.36238 0.00000
|
|
88 14F-1 0.00000 0.00000 -0.36238 0.00000 0.14218
|
|
89 14F+2 0.00000 0.00000 0.69495 0.00000 0.07161
|
|
90 14F-2 0.00000 0.00000 0.00000 -0.69495 0.00000
|
|
91 14F+3 -0.61415 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.66336 0.00000 0.00000 0.00000
|
|
93 3 H 1S 0.00000 -0.00405 0.00421 0.00000 -0.04045
|
|
94 2S 0.00000 -0.44440 1.85704 0.00000 1.06657
|
|
95 3S 0.00000 0.96357 8.08801 0.00000 8.46661
|
|
96 4S 0.00000 0.04476 -0.32318 0.00000 -0.48336
|
|
97 5PX 0.02252 0.00000 0.00000 0.00683 0.00000
|
|
98 5PY 0.00000 -0.00328 0.01489 0.00000 0.00703
|
|
99 5PZ 0.00000 -0.00689 -0.03454 0.00000 0.00101
|
|
100 6PX -0.39643 0.00000 0.00000 -0.07296 0.00000
|
|
101 6PY 0.00000 -0.06321 -1.05876 0.00000 -0.56117
|
|
102 6PZ 0.00000 0.08555 0.41179 0.00000 -0.26936
|
|
103 7PX -0.08328 0.00000 0.00000 -0.90794 0.00000
|
|
104 7PY 0.00000 1.21631 -3.62662 0.00000 -3.20321
|
|
105 7PZ 0.00000 -1.38350 1.87489 0.00000 -0.03443
|
|
106 8D 0 0.00000 0.00901 -0.01280 0.00000 0.01404
|
|
107 8D+1 -0.02316 0.00000 0.00000 0.00902 0.00000
|
|
108 8D-1 0.00000 0.00100 0.01183 0.00000 0.00468
|
|
109 8D+2 0.00000 -0.01686 -0.02643 0.00000 -0.02810
|
|
110 8D-2 0.00872 0.00000 0.00000 0.00529 0.00000
|
|
111 9D 0 0.00000 -0.52333 -0.52391 0.00000 -0.98452
|
|
112 9D+1 0.77800 0.00000 0.00000 -0.39289 0.00000
|
|
113 9D-1 0.00000 0.24658 -0.60129 0.00000 0.46587
|
|
114 9D+2 0.00000 0.59860 -0.32870 0.00000 -0.48241
|
|
115 9D-2 0.09851 0.00000 0.00000 -0.19913 0.00000
|
|
116 4 H 1S 0.00000 -0.00405 -0.00210 0.00364 0.02023
|
|
117 2S 0.00000 -0.44440 -0.92852 1.60825 -0.53328
|
|
118 3S 0.00000 0.96357 -4.04401 7.00442 -4.23330
|
|
119 4S 0.00000 0.04476 0.16159 -0.27988 0.24168
|
|
120 5PX -0.01126 0.00284 0.00940 -0.00946 -0.00372
|
|
121 5PY 0.01951 0.00164 -0.00140 -0.00940 0.01346
|
|
122 5PZ 0.00000 -0.00689 0.01727 -0.02991 -0.00051
|
|
123 6PX 0.19821 0.05474 -0.49005 0.77583 -0.22484
|
|
124 6PY -0.34331 0.03161 -0.20997 0.49005 -0.17174
|
|
125 6PZ 0.00000 0.08555 -0.20589 0.35662 0.13468
|
|
126 7PX 0.04164 -1.05336 -1.96352 2.49298 -0.58757
|
|
127 7PY -0.07212 -0.60815 -0.22570 1.96352 -2.18551
|
|
128 7PZ 0.00000 -1.38350 -0.93744 1.62370 0.01722
|
|
129 8D 0 0.00000 0.00901 0.00640 -0.01108 -0.00702
|
|
130 8D+1 0.01158 -0.00086 0.00903 -0.00662 -0.00007
|
|
131 8D-1 -0.02006 -0.00050 -0.00381 -0.00903 0.00481
|
|
132 8D+2 0.00755 0.00843 -0.01058 0.00915 -0.01519
|
|
133 8D-2 -0.00436 0.01460 -0.00915 0.02115 -0.00745
|
|
134 9D 0 0.00000 -0.52333 0.26196 -0.45372 0.49226
|
|
135 9D+1 -0.38900 -0.21354 -0.43049 0.35275 0.29363
|
|
136 9D-1 0.67377 -0.12329 0.14434 0.43049 -0.04272
|
|
137 9D+2 0.08531 -0.29930 0.06717 0.22856 -0.16305
|
|
138 9D-2 -0.04925 -0.51840 -0.22856 0.19674 -0.18438
|
|
139 5 H 1S 0.00000 -0.00405 -0.00210 -0.00364 0.02023
|
|
140 2S 0.00000 -0.44440 -0.92852 -1.60825 -0.53328
|
|
141 3S 0.00000 0.96357 -4.04401 -7.00442 -4.23330
|
|
142 4S 0.00000 0.04476 0.16159 0.27988 0.24168
|
|
143 5PX -0.01126 -0.00284 -0.00940 -0.00946 0.00372
|
|
144 5PY -0.01951 0.00164 -0.00140 0.00940 0.01346
|
|
145 5PZ 0.00000 -0.00689 0.01727 0.02991 -0.00051
|
|
146 6PX 0.19821 -0.05474 0.49005 0.77583 0.22484
|
|
147 6PY 0.34331 0.03161 -0.20997 -0.49005 -0.17174
|
|
148 6PZ 0.00000 0.08555 -0.20589 -0.35662 0.13468
|
|
149 7PX 0.04164 1.05336 1.96352 2.49298 0.58757
|
|
150 7PY 0.07212 -0.60815 -0.22570 -1.96352 -2.18551
|
|
151 7PZ 0.00000 -1.38350 -0.93744 -1.62370 0.01722
|
|
152 8D 0 0.00000 0.00901 0.00640 0.01108 -0.00702
|
|
153 8D+1 0.01158 0.00086 -0.00903 -0.00662 0.00007
|
|
154 8D-1 0.02006 -0.00050 -0.00381 0.00903 0.00481
|
|
155 8D+2 -0.00755 0.00843 -0.01058 -0.00915 -0.01519
|
|
156 8D-2 -0.00436 -0.01460 0.00915 0.02115 0.00745
|
|
157 9D 0 0.00000 -0.52333 0.26196 0.45372 0.49226
|
|
158 9D+1 -0.38900 0.21354 0.43049 0.35275 -0.29363
|
|
159 9D-1 -0.67377 -0.12329 0.14434 -0.43049 -0.04272
|
|
160 9D+2 -0.08531 -0.29930 0.06717 -0.22856 -0.16305
|
|
161 9D-2 -0.04925 0.51840 0.22856 0.19674 0.18438
|
|
162 6 H 1S 0.00000 -0.00405 -0.00421 0.00000 0.04045
|
|
163 2S 0.00000 -0.44440 -1.85704 0.00000 -1.06657
|
|
164 3S 0.00000 0.96357 -8.08801 0.00000 -8.46661
|
|
165 4S 0.00000 0.04476 0.32318 0.00000 0.48336
|
|
166 5PX 0.02252 0.00000 0.00000 0.00683 0.00000
|
|
167 5PY 0.00000 0.00328 0.01489 0.00000 0.00703
|
|
168 5PZ 0.00000 0.00689 -0.03454 0.00000 0.00101
|
|
169 6PX -0.39643 0.00000 0.00000 -0.07296 0.00000
|
|
170 6PY 0.00000 0.06321 -1.05876 0.00000 -0.56117
|
|
171 6PZ 0.00000 -0.08555 0.41179 0.00000 -0.26936
|
|
172 7PX -0.08328 0.00000 0.00000 -0.90794 0.00000
|
|
173 7PY 0.00000 -1.21631 -3.62662 0.00000 -3.20321
|
|
174 7PZ 0.00000 1.38350 1.87489 0.00000 -0.03443
|
|
175 8D 0 0.00000 0.00901 0.01280 0.00000 -0.01404
|
|
176 8D+1 0.02316 0.00000 0.00000 -0.00902 0.00000
|
|
177 8D-1 0.00000 0.00100 -0.01183 0.00000 -0.00468
|
|
178 8D+2 0.00000 -0.01686 0.02643 0.00000 0.02810
|
|
179 8D-2 -0.00872 0.00000 0.00000 -0.00529 0.00000
|
|
180 9D 0 0.00000 -0.52333 0.52391 0.00000 0.98452
|
|
181 9D+1 -0.77800 0.00000 0.00000 0.39289 0.00000
|
|
182 9D-1 0.00000 0.24658 0.60129 0.00000 -0.46587
|
|
183 9D+2 0.00000 0.59860 0.32870 0.00000 0.48241
|
|
184 9D-2 -0.09851 0.00000 0.00000 0.19913 0.00000
|
|
185 7 H 1S 0.00000 -0.00405 0.00210 0.00364 -0.02023
|
|
186 2S 0.00000 -0.44440 0.92852 1.60825 0.53328
|
|
187 3S 0.00000 0.96357 4.04401 7.00442 4.23330
|
|
188 4S 0.00000 0.04476 -0.16159 -0.27988 -0.24168
|
|
189 5PX -0.01126 0.00284 -0.00940 -0.00946 0.00372
|
|
190 5PY -0.01951 -0.00164 -0.00140 0.00940 0.01346
|
|
191 5PZ 0.00000 0.00689 0.01727 0.02991 -0.00051
|
|
192 6PX 0.19821 0.05474 0.49005 0.77583 0.22484
|
|
193 6PY 0.34331 -0.03161 -0.20997 -0.49005 -0.17174
|
|
194 6PZ 0.00000 -0.08555 -0.20589 -0.35662 0.13468
|
|
195 7PX 0.04164 -1.05336 1.96352 2.49298 0.58757
|
|
196 7PY 0.07212 0.60815 -0.22570 -1.96352 -2.18551
|
|
197 7PZ 0.00000 1.38350 -0.93744 -1.62370 0.01722
|
|
198 8D 0 0.00000 0.00901 -0.00640 -0.01108 0.00702
|
|
199 8D+1 -0.01158 0.00086 0.00903 0.00662 -0.00007
|
|
200 8D-1 -0.02006 -0.00050 0.00381 -0.00903 -0.00481
|
|
201 8D+2 0.00755 0.00843 0.01058 0.00915 0.01519
|
|
202 8D-2 0.00436 -0.01460 -0.00915 -0.02115 -0.00745
|
|
203 9D 0 0.00000 -0.52333 -0.26196 -0.45372 -0.49226
|
|
204 9D+1 0.38900 0.21354 -0.43049 -0.35275 0.29363
|
|
205 9D-1 0.67377 -0.12329 -0.14434 0.43049 0.04272
|
|
206 9D+2 0.08531 -0.29930 -0.06717 0.22856 0.16305
|
|
207 9D-2 0.04925 0.51840 -0.22856 -0.19674 -0.18438
|
|
208 8 H 1S 0.00000 -0.00405 0.00210 -0.00364 -0.02023
|
|
209 2S 0.00000 -0.44440 0.92852 -1.60825 0.53328
|
|
210 3S 0.00000 0.96357 4.04401 -7.00442 4.23330
|
|
211 4S 0.00000 0.04476 -0.16159 0.27988 -0.24168
|
|
212 5PX -0.01126 -0.00284 0.00940 -0.00946 -0.00372
|
|
213 5PY 0.01951 -0.00164 -0.00140 -0.00940 0.01346
|
|
214 5PZ 0.00000 0.00689 0.01727 -0.02991 -0.00051
|
|
215 6PX 0.19821 -0.05474 -0.49005 0.77583 -0.22484
|
|
216 6PY -0.34331 -0.03161 -0.20997 0.49005 -0.17174
|
|
217 6PZ 0.00000 -0.08555 -0.20589 0.35662 0.13468
|
|
218 7PX 0.04164 1.05336 -1.96352 2.49298 -0.58757
|
|
219 7PY -0.07212 0.60815 -0.22570 1.96352 -2.18551
|
|
220 7PZ 0.00000 1.38350 -0.93744 1.62370 0.01722
|
|
221 8D 0 0.00000 0.00901 -0.00640 0.01108 0.00702
|
|
222 8D+1 -0.01158 -0.00086 -0.00903 0.00662 0.00007
|
|
223 8D-1 0.02006 -0.00050 0.00381 0.00903 -0.00481
|
|
224 8D+2 -0.00755 0.00843 0.01058 -0.00915 0.01519
|
|
225 8D-2 0.00436 0.01460 0.00915 -0.02115 0.00745
|
|
226 9D 0 0.00000 -0.52333 -0.26196 0.45372 -0.49226
|
|
227 9D+1 0.38900 -0.21354 0.43049 -0.35275 -0.29363
|
|
228 9D-1 -0.67377 -0.12329 -0.14434 -0.43049 0.04272
|
|
229 9D+2 -0.08531 -0.29930 -0.06717 -0.22856 0.16305
|
|
230 9D-2 0.04925 -0.51840 0.22856 -0.19674 0.18438
|
|
86 87 88 89 90
|
|
(EU)--V (A2U)--V (EG)--V (EG)--V (EU)--V
|
|
Eigenvalues -- 1.09992 1.11045 1.14533 1.14533 1.14890
|
|
1 1 C 1S 0.00000 -0.04380 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.06016 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.12891 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -8.85212 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 9.58481 0.00000 0.00000 0.00000
|
|
6 6PX -0.08942 0.00000 -0.15982 0.00000 -0.06134
|
|
7 6PY 0.00000 0.00000 0.00000 0.15982 0.00000
|
|
8 6PZ 0.00000 0.09227 0.00000 0.00000 0.00000
|
|
9 7PX 1.03046 0.00000 1.34654 0.00000 1.16581
|
|
10 7PY 0.00000 0.00000 0.00000 -1.34654 0.00000
|
|
11 7PZ 0.00000 -1.11130 0.00000 0.00000 0.00000
|
|
12 8PX 1.90111 0.00000 10.01973 0.00000 3.12875
|
|
13 8PY 0.00000 0.00000 0.00000 -10.01973 0.00000
|
|
14 8PZ 0.00000 -4.03136 0.00000 0.00000 0.00000
|
|
15 9PX -0.67427 0.00000 -1.43736 0.00000 -0.56252
|
|
16 9PY 0.00000 0.00000 0.00000 1.43736 0.00000
|
|
17 9PZ 0.00000 -1.41487 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.04082 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00268 0.00000 0.01780 0.00000 0.02800
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.01780 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 -0.02228 0.00000
|
|
22 10D-2 -0.05091 0.00000 0.02228 0.00000 0.00211
|
|
23 11D 0 0.00000 2.81849 0.00000 0.00000 0.00000
|
|
24 11D+1 0.49407 0.00000 1.22408 0.00000 0.94100
|
|
25 11D-1 0.00000 0.00000 0.00000 -1.22408 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 2.54967 0.00000
|
|
27 11D-2 0.00649 0.00000 -2.54967 0.00000 -1.38382
|
|
28 12D 0 0.00000 3.41549 0.00000 0.00000 0.00000
|
|
29 12D+1 0.40039 0.00000 0.31163 0.00000 -0.48114
|
|
30 12D-1 0.00000 0.00000 0.00000 -0.31163 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 4.82774 0.00000
|
|
32 12D-2 -2.61710 0.00000 -4.82774 0.00000 -6.75770
|
|
33 13F 0 0.00000 -0.06737 0.00000 0.00000 0.00000
|
|
34 13F+1 0.01337 0.00000 -0.01812 0.00000 -0.03679
|
|
35 13F-1 0.00000 0.00000 0.00000 0.01812 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.08709 0.00000
|
|
37 13F-2 -0.02324 0.00000 -0.08709 0.00000 -0.05982
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.03545 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 -0.56011 0.00000 0.00000 0.00000
|
|
41 14F+1 -0.14218 0.00000 -0.54690 0.00000 0.39238
|
|
42 14F-1 0.00000 0.00000 0.00000 0.54690 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.78608 0.00000
|
|
44 14F-2 -0.07161 0.00000 -0.78608 0.00000 -0.47544
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.78457 0.00000 0.00000 0.00000
|
|
47 2 C 1S 0.00000 0.04380 0.00000 0.00000 0.00000
|
|
48 2S 0.00000 0.06016 0.00000 0.00000 0.00000
|
|
49 3S 0.00000 0.12891 0.00000 0.00000 0.00000
|
|
50 4S 0.00000 8.85212 0.00000 0.00000 0.00000
|
|
51 5S 0.00000 -9.58481 0.00000 0.00000 0.00000
|
|
52 6PX -0.08942 0.00000 0.15982 0.00000 -0.06134
|
|
53 6PY 0.00000 0.00000 0.00000 -0.15982 0.00000
|
|
54 6PZ 0.00000 0.09227 0.00000 0.00000 0.00000
|
|
55 7PX 1.03046 0.00000 -1.34654 0.00000 1.16581
|
|
56 7PY 0.00000 0.00000 0.00000 1.34654 0.00000
|
|
57 7PZ 0.00000 -1.11130 0.00000 0.00000 0.00000
|
|
58 8PX 1.90111 0.00000 -10.01973 0.00000 3.12875
|
|
59 8PY 0.00000 0.00000 0.00000 10.01973 0.00000
|
|
60 8PZ 0.00000 -4.03136 0.00000 0.00000 0.00000
|
|
61 9PX -0.67427 0.00000 1.43736 0.00000 -0.56252
|
|
62 9PY 0.00000 0.00000 0.00000 -1.43736 0.00000
|
|
63 9PZ 0.00000 -1.41487 0.00000 0.00000 0.00000
|
|
64 10D 0 0.00000 0.04082 0.00000 0.00000 0.00000
|
|
65 10D+1 -0.00268 0.00000 0.01780 0.00000 -0.02800
|
|
66 10D-1 0.00000 0.00000 0.00000 -0.01780 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 -0.02228 0.00000
|
|
68 10D-2 0.05091 0.00000 0.02228 0.00000 -0.00211
|
|
69 11D 0 0.00000 -2.81849 0.00000 0.00000 0.00000
|
|
70 11D+1 -0.49407 0.00000 1.22408 0.00000 -0.94100
|
|
71 11D-1 0.00000 0.00000 0.00000 -1.22408 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 2.54967 0.00000
|
|
73 11D-2 -0.00649 0.00000 -2.54967 0.00000 1.38382
|
|
74 12D 0 0.00000 -3.41549 0.00000 0.00000 0.00000
|
|
75 12D+1 -0.40039 0.00000 0.31163 0.00000 0.48114
|
|
76 12D-1 0.00000 0.00000 0.00000 -0.31163 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 4.82774 0.00000
|
|
78 12D-2 2.61710 0.00000 -4.82774 0.00000 6.75770
|
|
79 13F 0 0.00000 -0.06737 0.00000 0.00000 0.00000
|
|
80 13F+1 0.01337 0.00000 0.01812 0.00000 -0.03679
|
|
81 13F-1 0.00000 0.00000 0.00000 -0.01812 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 -0.08709 0.00000
|
|
83 13F-2 -0.02324 0.00000 0.08709 0.00000 -0.05982
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.03545 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 -0.56011 0.00000 0.00000 0.00000
|
|
87 14F+1 -0.14218 0.00000 0.54690 0.00000 0.39238
|
|
88 14F-1 0.00000 0.00000 0.00000 -0.54690 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 -0.78608 0.00000
|
|
90 14F-2 -0.07161 0.00000 0.78608 0.00000 -0.47544
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.78457 0.00000 0.00000 0.00000
|
|
93 3 H 1S 0.00000 -0.00490 0.00000 -0.04548 0.00000
|
|
94 2S 0.00000 1.73226 0.00000 4.55741 0.00000
|
|
95 3S 0.00000 6.21238 0.00000 22.81574 0.00000
|
|
96 4S 0.00000 0.18745 0.00000 -0.29430 0.00000
|
|
97 5PX -0.01561 0.00000 -0.01470 0.00000 -0.02597
|
|
98 5PY 0.00000 -0.00119 0.00000 -0.01743 0.00000
|
|
99 5PZ 0.00000 0.02278 0.00000 -0.00240 0.00000
|
|
100 6PX 0.04193 0.00000 0.56270 0.00000 0.60153
|
|
101 6PY 0.00000 -0.37954 0.00000 -1.68142 0.00000
|
|
102 6PZ 0.00000 -0.76978 0.00000 -0.71210 0.00000
|
|
103 7PX 1.84627 0.00000 3.66353 0.00000 4.47000
|
|
104 7PY 0.00000 -1.51013 0.00000 -5.21452 0.00000
|
|
105 7PZ 0.00000 -3.76878 0.00000 -3.68390 0.00000
|
|
106 8D 0 0.00000 0.01045 0.00000 -0.03490 0.00000
|
|
107 8D+1 -0.00485 0.00000 -0.00524 0.00000 -0.00503
|
|
108 8D-1 0.00000 0.01719 0.00000 0.04324 0.00000
|
|
109 8D+2 0.00000 -0.00093 0.00000 -0.03492 0.00000
|
|
110 8D-2 0.01089 0.00000 -0.01958 0.00000 -0.01301
|
|
111 9D 0 0.00000 0.46908 0.00000 0.19808 0.00000
|
|
112 9D+1 0.21225 0.00000 -0.34841 0.00000 -0.37949
|
|
113 9D-1 0.00000 0.94365 0.00000 0.37824 0.00000
|
|
114 9D+2 0.00000 -0.04417 0.00000 -0.74343 0.00000
|
|
115 9D-2 0.05659 0.00000 -0.90845 0.00000 -0.47370
|
|
116 4 H 1S -0.03503 -0.00490 -0.03939 0.02274 -0.02093
|
|
117 2S 0.92367 1.73226 3.94684 -2.27871 2.75944
|
|
118 3S 7.33230 6.21238 19.75901 -11.40787 11.22195
|
|
119 4S -0.41860 0.18745 -0.25487 0.14715 -0.31979
|
|
120 5PX -0.00917 0.00103 0.00939 -0.01391 -0.00243
|
|
121 5PY 0.00372 0.00059 0.01391 0.00667 0.01359
|
|
122 5PZ 0.00088 0.02278 -0.00208 0.00120 -0.00789
|
|
123 6PX 0.43136 0.32869 1.40174 -0.48442 1.03611
|
|
124 6PY 0.22484 0.18977 0.48442 -0.84238 0.25091
|
|
125 6PZ -0.23328 -0.76978 -0.61670 0.35605 -0.23660
|
|
126 7PX 2.86397 1.30781 4.82677 -0.67160 3.28620
|
|
127 7PY 0.58757 0.75506 0.67160 -4.05127 -0.68347
|
|
128 7PZ -0.02982 -3.76878 -3.19035 1.84195 -1.09650
|
|
129 8D 0 0.01216 0.01045 -0.03023 0.01745 -0.02325
|
|
130 8D+1 -0.00472 -0.01489 -0.03374 0.01645 -0.02863
|
|
131 8D-1 0.00007 -0.00860 -0.01645 0.01474 -0.01362
|
|
132 8D+2 0.00745 0.00046 0.02360 0.00596 0.01202
|
|
133 8D-2 0.02380 0.00080 0.02130 -0.02360 0.00782
|
|
134 9D 0 -0.85262 0.46908 0.17154 -0.09904 0.14907
|
|
135 9D+1 -0.29634 -0.81722 -0.37079 0.01292 -0.08200
|
|
136 9D-1 -0.29363 -0.47182 -0.01292 0.35587 0.17175
|
|
137 9D+2 0.18438 0.02208 0.71528 0.49548 0.72258
|
|
138 9D-2 0.37596 0.03825 0.33046 -0.71528 0.77785
|
|
139 5 H 1S 0.03503 -0.00490 0.03939 0.02274 0.02093
|
|
140 2S -0.92367 1.73226 -3.94684 -2.27871 -2.75944
|
|
141 3S -7.33230 6.21238 -19.75901 -11.40787 -11.22195
|
|
142 4S 0.41860 0.18745 0.25487 0.14715 0.31979
|
|
143 5PX -0.00917 -0.00103 0.00939 0.01391 -0.00243
|
|
144 5PY -0.00372 0.00059 -0.01391 0.00667 -0.01359
|
|
145 5PZ -0.00088 0.02278 0.00208 0.00120 0.00789
|
|
146 6PX 0.43136 -0.32869 1.40174 0.48442 1.03611
|
|
147 6PY -0.22484 0.18977 -0.48442 -0.84238 -0.25091
|
|
148 6PZ 0.23328 -0.76978 0.61670 0.35605 0.23660
|
|
149 7PX 2.86397 -1.30781 4.82677 0.67160 3.28620
|
|
150 7PY -0.58757 0.75506 -0.67160 -4.05127 0.68347
|
|
151 7PZ 0.02982 -3.76878 3.19035 1.84195 1.09650
|
|
152 8D 0 -0.01216 0.01045 0.03023 0.01745 0.02325
|
|
153 8D+1 -0.00472 0.01489 -0.03374 -0.01645 -0.02863
|
|
154 8D-1 -0.00007 -0.00860 0.01645 0.01474 0.01362
|
|
155 8D+2 -0.00745 0.00046 -0.02360 0.00596 -0.01202
|
|
156 8D-2 0.02380 -0.00080 0.02130 0.02360 0.00782
|
|
157 9D 0 0.85262 0.46908 -0.17154 -0.09904 -0.14907
|
|
158 9D+1 -0.29634 0.81722 -0.37079 -0.01292 -0.08200
|
|
159 9D-1 0.29363 -0.47182 0.01292 0.35587 -0.17175
|
|
160 9D+2 -0.18438 0.02208 -0.71528 0.49548 -0.72258
|
|
161 9D-2 0.37596 -0.03825 0.33046 0.71528 0.77785
|
|
162 6 H 1S 0.00000 0.00490 0.00000 -0.04548 0.00000
|
|
163 2S 0.00000 -1.73226 0.00000 4.55741 0.00000
|
|
164 3S 0.00000 -6.21238 0.00000 22.81574 0.00000
|
|
165 4S 0.00000 -0.18745 0.00000 -0.29430 0.00000
|
|
166 5PX -0.01561 0.00000 0.01470 0.00000 -0.02597
|
|
167 5PY 0.00000 -0.00119 0.00000 0.01743 0.00000
|
|
168 5PZ 0.00000 0.02278 0.00000 0.00240 0.00000
|
|
169 6PX 0.04193 0.00000 -0.56270 0.00000 0.60153
|
|
170 6PY 0.00000 -0.37954 0.00000 1.68142 0.00000
|
|
171 6PZ 0.00000 -0.76978 0.00000 0.71210 0.00000
|
|
172 7PX 1.84627 0.00000 -3.66353 0.00000 4.47000
|
|
173 7PY 0.00000 -1.51013 0.00000 5.21452 0.00000
|
|
174 7PZ 0.00000 -3.76878 0.00000 3.68390 0.00000
|
|
175 8D 0 0.00000 -0.01045 0.00000 -0.03490 0.00000
|
|
176 8D+1 0.00485 0.00000 -0.00524 0.00000 0.00503
|
|
177 8D-1 0.00000 -0.01719 0.00000 0.04324 0.00000
|
|
178 8D+2 0.00000 0.00093 0.00000 -0.03492 0.00000
|
|
179 8D-2 -0.01089 0.00000 -0.01958 0.00000 0.01301
|
|
180 9D 0 0.00000 -0.46908 0.00000 0.19808 0.00000
|
|
181 9D+1 -0.21225 0.00000 -0.34841 0.00000 0.37949
|
|
182 9D-1 0.00000 -0.94365 0.00000 0.37824 0.00000
|
|
183 9D+2 0.00000 0.04417 0.00000 -0.74343 0.00000
|
|
184 9D-2 -0.05659 0.00000 -0.90845 0.00000 0.47370
|
|
185 7 H 1S -0.03503 0.00490 0.03939 0.02274 -0.02093
|
|
186 2S 0.92367 -1.73226 -3.94684 -2.27871 2.75944
|
|
187 3S 7.33230 -6.21238 -19.75901 -11.40787 11.22195
|
|
188 4S -0.41860 -0.18745 0.25487 0.14715 -0.31979
|
|
189 5PX -0.00917 -0.00103 -0.00939 -0.01391 -0.00243
|
|
190 5PY -0.00372 0.00059 0.01391 -0.00667 -0.01359
|
|
191 5PZ -0.00088 0.02278 -0.00208 -0.00120 0.00789
|
|
192 6PX 0.43136 -0.32869 -1.40174 -0.48442 1.03611
|
|
193 6PY -0.22484 0.18977 0.48442 0.84238 -0.25091
|
|
194 6PZ 0.23328 -0.76978 -0.61670 -0.35605 0.23660
|
|
195 7PX 2.86397 -1.30781 -4.82677 -0.67160 3.28620
|
|
196 7PY -0.58757 0.75506 0.67160 4.05127 0.68347
|
|
197 7PZ 0.02982 -3.76878 -3.19035 -1.84195 1.09650
|
|
198 8D 0 0.01216 -0.01045 0.03023 0.01745 -0.02325
|
|
199 8D+1 0.00472 -0.01489 -0.03374 -0.01645 0.02863
|
|
200 8D-1 0.00007 0.00860 0.01645 0.01474 -0.01362
|
|
201 8D+2 0.00745 -0.00046 -0.02360 0.00596 0.01202
|
|
202 8D-2 -0.02380 0.00080 0.02130 0.02360 -0.00782
|
|
203 9D 0 -0.85262 -0.46908 -0.17154 -0.09904 0.14907
|
|
204 9D+1 0.29634 -0.81722 -0.37079 -0.01292 0.08200
|
|
205 9D-1 -0.29363 0.47182 0.01292 0.35587 0.17175
|
|
206 9D+2 0.18438 -0.02208 -0.71528 0.49548 0.72258
|
|
207 9D-2 -0.37596 0.03825 0.33046 0.71528 -0.77785
|
|
208 8 H 1S 0.03503 0.00490 -0.03939 0.02274 0.02093
|
|
209 2S -0.92367 -1.73226 3.94684 -2.27871 -2.75944
|
|
210 3S -7.33230 -6.21238 19.75901 -11.40787 -11.22195
|
|
211 4S 0.41860 -0.18745 -0.25487 0.14715 0.31979
|
|
212 5PX -0.00917 0.00103 -0.00939 0.01391 -0.00243
|
|
213 5PY 0.00372 0.00059 -0.01391 -0.00667 0.01359
|
|
214 5PZ 0.00088 0.02278 0.00208 -0.00120 -0.00789
|
|
215 6PX 0.43136 0.32869 -1.40174 0.48442 1.03611
|
|
216 6PY 0.22484 0.18977 -0.48442 0.84238 0.25091
|
|
217 6PZ -0.23328 -0.76978 0.61670 -0.35605 -0.23660
|
|
218 7PX 2.86397 1.30781 -4.82677 0.67160 3.28620
|
|
219 7PY 0.58757 0.75506 -0.67160 4.05127 -0.68347
|
|
220 7PZ -0.02982 -3.76878 3.19035 -1.84195 -1.09650
|
|
221 8D 0 -0.01216 -0.01045 -0.03023 0.01745 0.02325
|
|
222 8D+1 0.00472 0.01489 -0.03374 0.01645 0.02863
|
|
223 8D-1 -0.00007 0.00860 -0.01645 0.01474 0.01362
|
|
224 8D+2 -0.00745 -0.00046 0.02360 0.00596 -0.01202
|
|
225 8D-2 -0.02380 -0.00080 0.02130 -0.02360 -0.00782
|
|
226 9D 0 0.85262 -0.46908 0.17154 -0.09904 -0.14907
|
|
227 9D+1 0.29634 0.81722 -0.37079 0.01292 0.08200
|
|
228 9D-1 0.29363 0.47182 -0.01292 0.35587 -0.17175
|
|
229 9D+2 -0.18438 -0.02208 0.71528 0.49548 -0.72258
|
|
230 9D-2 -0.37596 -0.03825 0.33046 -0.71528 -0.77785
|
|
91 92 93 94 95
|
|
(EU)--V (A1G)--V (EG)--V (EG)--V (EU)--V
|
|
Eigenvalues -- 1.14890 1.17255 1.23865 1.23865 1.23930
|
|
1 1 C 1S 0.00000 0.00143 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.02168 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.23898 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 14.28670 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 1.20953 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 -0.05544 0.00000 -0.01881
|
|
7 6PY 0.06134 0.00000 0.00000 0.05544 0.00000
|
|
8 6PZ 0.00000 -0.03675 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 1.48891 0.00000 -0.08243
|
|
10 7PY -1.16581 0.00000 0.00000 -1.48891 0.00000
|
|
11 7PZ 0.00000 -0.73443 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 1.70156 0.00000 2.52401
|
|
13 8PY -3.12875 0.00000 0.00000 -1.70156 0.00000
|
|
14 8PZ 0.00000 -0.25036 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.49673 0.00000 -0.38140
|
|
16 9PY 0.56252 0.00000 0.00000 -0.49673 0.00000
|
|
17 9PZ 0.00000 -0.55407 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.10191 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.03606 0.00000 0.00650
|
|
20 10D-1 -0.02800 0.00000 0.00000 0.03606 0.00000
|
|
21 10D+2 -0.00211 0.00000 0.00000 0.04559 0.00000
|
|
22 10D-2 0.00000 0.00000 -0.04559 0.00000 0.06251
|
|
23 11D 0 0.00000 -1.66490 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 1.67377 0.00000 0.26691
|
|
25 11D-1 -0.94100 0.00000 0.00000 -1.67377 0.00000
|
|
26 11D+2 1.38382 0.00000 0.00000 0.38089 0.00000
|
|
27 11D-2 0.00000 0.00000 -0.38089 0.00000 -1.35785
|
|
28 12D 0 0.00000 -1.30265 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.15151 0.00000 -0.51259
|
|
30 12D-1 0.48114 0.00000 0.00000 -0.15151 0.00000
|
|
31 12D+2 6.75770 0.00000 0.00000 0.95292 0.00000
|
|
32 12D-2 0.00000 0.00000 -0.95292 0.00000 -1.62530
|
|
33 13F 0 0.00000 -0.04193 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 -0.03111 0.00000 0.00469
|
|
35 13F-1 0.03679 0.00000 0.00000 0.03111 0.00000
|
|
36 13F+2 0.05982 0.00000 0.00000 0.03535 0.00000
|
|
37 13F-2 0.00000 0.00000 -0.03535 0.00000 -0.02350
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.04819 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.11610 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.04943 0.00000 -0.38170
|
|
42 14F-1 -0.39238 0.00000 0.00000 -0.04943 0.00000
|
|
43 14F+2 0.47544 0.00000 0.00000 0.27163 0.00000
|
|
44 14F-2 0.00000 0.00000 -0.27163 0.00000 -0.36839
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 -1.52716 0.00000 0.00000 0.00000
|
|
47 2 C 1S 0.00000 0.00143 0.00000 0.00000 0.00000
|
|
48 2S 0.00000 -0.02168 0.00000 0.00000 0.00000
|
|
49 3S 0.00000 -0.23898 0.00000 0.00000 0.00000
|
|
50 4S 0.00000 14.28670 0.00000 0.00000 0.00000
|
|
51 5S 0.00000 1.20953 0.00000 0.00000 0.00000
|
|
52 6PX 0.00000 0.00000 0.05544 0.00000 -0.01881
|
|
53 6PY 0.06134 0.00000 0.00000 -0.05544 0.00000
|
|
54 6PZ 0.00000 0.03675 0.00000 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 -1.48891 0.00000 -0.08243
|
|
56 7PY -1.16581 0.00000 0.00000 1.48891 0.00000
|
|
57 7PZ 0.00000 0.73443 0.00000 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 -1.70156 0.00000 2.52401
|
|
59 8PY -3.12875 0.00000 0.00000 1.70156 0.00000
|
|
60 8PZ 0.00000 0.25036 0.00000 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 -0.49673 0.00000 -0.38140
|
|
62 9PY 0.56252 0.00000 0.00000 0.49673 0.00000
|
|
63 9PZ 0.00000 0.55407 0.00000 0.00000 0.00000
|
|
64 10D 0 0.00000 0.10191 0.00000 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 -0.03606 0.00000 -0.00650
|
|
66 10D-1 0.02800 0.00000 0.00000 0.03606 0.00000
|
|
67 10D+2 0.00211 0.00000 0.00000 0.04559 0.00000
|
|
68 10D-2 0.00000 0.00000 -0.04559 0.00000 -0.06251
|
|
69 11D 0 0.00000 -1.66490 0.00000 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 1.67377 0.00000 -0.26691
|
|
71 11D-1 0.94100 0.00000 0.00000 -1.67377 0.00000
|
|
72 11D+2 -1.38382 0.00000 0.00000 0.38089 0.00000
|
|
73 11D-2 0.00000 0.00000 -0.38089 0.00000 1.35785
|
|
74 12D 0 0.00000 -1.30265 0.00000 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 0.15151 0.00000 0.51259
|
|
76 12D-1 -0.48114 0.00000 0.00000 -0.15151 0.00000
|
|
77 12D+2 -6.75770 0.00000 0.00000 0.95292 0.00000
|
|
78 12D-2 0.00000 0.00000 -0.95292 0.00000 1.62530
|
|
79 13F 0 0.00000 0.04193 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.03111 0.00000 0.00469
|
|
81 13F-1 0.03679 0.00000 0.00000 -0.03111 0.00000
|
|
82 13F+2 0.05982 0.00000 0.00000 -0.03535 0.00000
|
|
83 13F-2 0.00000 0.00000 0.03535 0.00000 -0.02350
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.04819 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 -0.11610 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 -0.04943 0.00000 -0.38170
|
|
88 14F-1 -0.39238 0.00000 0.00000 0.04943 0.00000
|
|
89 14F+2 0.47544 0.00000 0.00000 -0.27163 0.00000
|
|
90 14F-2 0.00000 0.00000 0.27163 0.00000 -0.36839
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 1.52716 0.00000 0.00000 0.00000
|
|
93 3 H 1S -0.02416 0.00211 0.00000 -0.02857 0.00000
|
|
94 2S 3.18633 -3.06087 0.00000 2.79696 0.00000
|
|
95 3S 12.95799 -3.31459 0.00000 1.29749 0.00000
|
|
96 4S -0.36926 -0.06612 0.00000 0.52857 0.00000
|
|
97 5PX 0.00000 0.00000 -0.00626 0.00000 -0.02042
|
|
98 5PY -0.00541 0.02445 0.00000 -0.00682 0.00000
|
|
99 5PZ -0.00911 -0.01404 0.00000 -0.01274 0.00000
|
|
100 6PX 0.00000 0.00000 -0.00918 0.00000 0.62267
|
|
101 6PY -1.18097 0.39278 0.00000 -1.09202 0.00000
|
|
102 6PZ -0.27320 0.87996 0.00000 0.03336 0.00000
|
|
103 7PX 0.00000 0.00000 0.30271 0.00000 2.26120
|
|
104 7PY -2.89159 0.14851 0.00000 -0.40850 0.00000
|
|
105 7PZ -1.26612 1.49141 0.00000 0.48243 0.00000
|
|
106 8D 0 -0.02685 -0.00236 0.00000 -0.01940 0.00000
|
|
107 8D+1 0.00000 0.00000 0.02105 0.00000 -0.00202
|
|
108 8D-1 0.03649 -0.02779 0.00000 0.00798 0.00000
|
|
109 8D+2 -0.01476 0.01221 0.00000 -0.02891 0.00000
|
|
110 8D-2 0.00000 0.00000 0.00073 0.00000 -0.00510
|
|
111 9D 0 0.17213 -0.95615 0.00000 -0.75311 0.00000
|
|
112 9D+1 0.00000 0.00000 -0.54473 0.00000 -0.35581
|
|
113 9D-1 -0.01716 -0.54752 0.00000 0.19798 0.00000
|
|
114 9D+2 -1.19503 -0.24374 0.00000 -0.86551 0.00000
|
|
115 9D-2 0.00000 0.00000 0.60418 0.00000 -1.19839
|
|
116 4 H 1S 0.01208 0.00211 -0.02475 0.01429 0.03503
|
|
117 2S -1.59316 -3.06087 2.42224 -1.39848 1.40537
|
|
118 3S -6.47900 -3.31459 1.12366 -0.64874 6.64477
|
|
119 4S 0.18463 -0.06612 0.45775 -0.26428 -0.26676
|
|
120 5PX -0.01359 -0.02118 0.00355 -0.00566 0.00373
|
|
121 5PY 0.01812 -0.01223 0.00566 0.00299 0.01395
|
|
122 5PZ 0.00455 -0.01404 -0.01103 0.00637 0.00937
|
|
123 6PX -0.25091 -0.34016 0.81672 -0.47683 0.44706
|
|
124 6PY -0.74639 -0.19639 0.47683 -0.26612 -0.10139
|
|
125 6PZ 0.13660 0.87996 0.02889 -0.01668 -0.55226
|
|
126 7PX 0.68347 -0.12861 0.38205 -0.04581 1.90617
|
|
127 7PY -4.07540 -0.07425 0.04581 -0.32915 -0.20498
|
|
128 7PZ 0.63306 1.49141 0.41780 -0.24122 -0.87929
|
|
129 8D 0 0.01342 -0.00236 -0.01680 0.00970 0.01496
|
|
130 8D+1 0.01362 0.02407 -0.00072 0.01257 -0.01392
|
|
131 8D-1 0.01290 0.01389 -0.01257 -0.01379 -0.00687
|
|
132 8D+2 0.00607 -0.00610 0.01220 -0.00778 0.01425
|
|
133 8D-2 -0.01202 -0.01057 0.02187 -0.01220 0.01958
|
|
134 9D 0 -0.08607 -0.95615 -0.65221 0.37655 -0.10760
|
|
135 9D+1 -0.17175 0.47417 -0.28467 -0.15015 -0.01279
|
|
136 9D-1 0.28033 0.27376 0.15015 0.45804 0.19804
|
|
137 9D+2 0.05652 0.12187 0.11316 -0.66951 0.24669
|
|
138 9D-2 -0.72258 0.21109 0.80017 -0.11316 -0.77111
|
|
139 5 H 1S 0.01208 0.00211 0.02475 0.01429 -0.03503
|
|
140 2S -1.59316 -3.06087 -2.42224 -1.39848 -1.40537
|
|
141 3S -6.47900 -3.31459 -1.12366 -0.64874 -6.64477
|
|
142 4S 0.18463 -0.06612 -0.45775 -0.26428 0.26676
|
|
143 5PX 0.01359 0.02118 0.00355 0.00566 0.00373
|
|
144 5PY 0.01812 -0.01223 -0.00566 0.00299 -0.01395
|
|
145 5PZ 0.00455 -0.01404 0.01103 0.00637 -0.00937
|
|
146 6PX 0.25091 0.34016 0.81672 0.47683 0.44706
|
|
147 6PY -0.74639 -0.19639 -0.47683 -0.26612 0.10139
|
|
148 6PZ 0.13660 0.87996 -0.02889 -0.01668 0.55226
|
|
149 7PX -0.68347 0.12861 0.38205 0.04581 1.90617
|
|
150 7PY -4.07540 -0.07425 -0.04581 -0.32915 0.20498
|
|
151 7PZ 0.63306 1.49141 -0.41780 -0.24122 0.87929
|
|
152 8D 0 0.01342 -0.00236 0.01680 0.00970 -0.01496
|
|
153 8D+1 -0.01362 -0.02407 -0.00072 -0.01257 -0.01392
|
|
154 8D-1 0.01290 0.01389 0.01257 -0.01379 0.00687
|
|
155 8D+2 0.00607 -0.00610 -0.01220 -0.00778 -0.01425
|
|
156 8D-2 0.01202 0.01057 0.02187 0.01220 0.01958
|
|
157 9D 0 -0.08607 -0.95615 0.65221 0.37655 0.10760
|
|
158 9D+1 0.17175 -0.47417 -0.28467 0.15015 -0.01279
|
|
159 9D-1 0.28033 0.27376 -0.15015 0.45804 -0.19804
|
|
160 9D+2 0.05652 0.12187 -0.11316 -0.66951 -0.24669
|
|
161 9D-2 0.72258 -0.21109 0.80017 0.11316 -0.77111
|
|
162 6 H 1S 0.02416 0.00211 0.00000 -0.02857 0.00000
|
|
163 2S -3.18633 -3.06087 0.00000 2.79696 0.00000
|
|
164 3S -12.95799 -3.31459 0.00000 1.29749 0.00000
|
|
165 4S 0.36926 -0.06612 0.00000 0.52857 0.00000
|
|
166 5PX 0.00000 0.00000 0.00626 0.00000 -0.02042
|
|
167 5PY -0.00541 -0.02445 0.00000 0.00682 0.00000
|
|
168 5PZ -0.00911 0.01404 0.00000 0.01274 0.00000
|
|
169 6PX 0.00000 0.00000 0.00918 0.00000 0.62267
|
|
170 6PY -1.18097 -0.39278 0.00000 1.09202 0.00000
|
|
171 6PZ -0.27320 -0.87996 0.00000 -0.03336 0.00000
|
|
172 7PX 0.00000 0.00000 -0.30271 0.00000 2.26120
|
|
173 7PY -2.89159 -0.14851 0.00000 0.40850 0.00000
|
|
174 7PZ -1.26612 -1.49141 0.00000 -0.48243 0.00000
|
|
175 8D 0 0.02685 -0.00236 0.00000 -0.01940 0.00000
|
|
176 8D+1 0.00000 0.00000 0.02105 0.00000 0.00202
|
|
177 8D-1 -0.03649 -0.02779 0.00000 0.00798 0.00000
|
|
178 8D+2 0.01476 0.01221 0.00000 -0.02891 0.00000
|
|
179 8D-2 0.00000 0.00000 0.00073 0.00000 0.00510
|
|
180 9D 0 -0.17213 -0.95615 0.00000 -0.75311 0.00000
|
|
181 9D+1 0.00000 0.00000 -0.54473 0.00000 0.35581
|
|
182 9D-1 0.01716 -0.54752 0.00000 0.19798 0.00000
|
|
183 9D+2 1.19503 -0.24374 0.00000 -0.86551 0.00000
|
|
184 9D-2 0.00000 0.00000 0.60418 0.00000 1.19839
|
|
185 7 H 1S -0.01208 0.00211 0.02475 0.01429 0.03503
|
|
186 2S 1.59316 -3.06087 -2.42224 -1.39848 1.40537
|
|
187 3S 6.47900 -3.31459 -1.12366 -0.64874 6.64477
|
|
188 4S -0.18463 -0.06612 -0.45775 -0.26428 -0.26676
|
|
189 5PX 0.01359 -0.02118 -0.00355 -0.00566 0.00373
|
|
190 5PY 0.01812 0.01223 0.00566 -0.00299 -0.01395
|
|
191 5PZ 0.00455 0.01404 -0.01103 -0.00637 -0.00937
|
|
192 6PX 0.25091 -0.34016 -0.81672 -0.47683 0.44706
|
|
193 6PY -0.74639 0.19639 0.47683 0.26612 0.10139
|
|
194 6PZ 0.13660 -0.87996 0.02889 0.01668 0.55226
|
|
195 7PX -0.68347 -0.12861 -0.38205 -0.04581 1.90617
|
|
196 7PY -4.07540 0.07425 0.04581 0.32915 0.20498
|
|
197 7PZ 0.63306 -1.49141 0.41780 0.24122 0.87929
|
|
198 8D 0 -0.01342 -0.00236 0.01680 0.00970 0.01496
|
|
199 8D+1 0.01362 -0.02407 -0.00072 -0.01257 0.01392
|
|
200 8D-1 -0.01290 0.01389 0.01257 -0.01379 -0.00687
|
|
201 8D+2 -0.00607 -0.00610 -0.01220 -0.00778 0.01425
|
|
202 8D-2 -0.01202 0.01057 0.02187 0.01220 -0.01958
|
|
203 9D 0 0.08607 -0.95615 0.65221 0.37655 -0.10760
|
|
204 9D+1 -0.17175 -0.47417 -0.28467 0.15015 0.01279
|
|
205 9D-1 -0.28033 0.27376 -0.15015 0.45804 0.19804
|
|
206 9D+2 -0.05652 0.12187 -0.11316 -0.66951 0.24669
|
|
207 9D-2 -0.72258 -0.21109 0.80017 0.11316 0.77111
|
|
208 8 H 1S -0.01208 0.00211 -0.02475 0.01429 -0.03503
|
|
209 2S 1.59316 -3.06087 2.42224 -1.39848 -1.40537
|
|
210 3S 6.47900 -3.31459 1.12366 -0.64874 -6.64477
|
|
211 4S -0.18463 -0.06612 0.45775 -0.26428 0.26676
|
|
212 5PX -0.01359 0.02118 -0.00355 0.00566 0.00373
|
|
213 5PY 0.01812 0.01223 -0.00566 -0.00299 0.01395
|
|
214 5PZ 0.00455 0.01404 0.01103 -0.00637 0.00937
|
|
215 6PX -0.25091 0.34016 -0.81672 0.47683 0.44706
|
|
216 6PY -0.74639 0.19639 -0.47683 0.26612 -0.10139
|
|
217 6PZ 0.13660 -0.87996 -0.02889 0.01668 -0.55226
|
|
218 7PX 0.68347 0.12861 -0.38205 0.04581 1.90617
|
|
219 7PY -4.07540 0.07425 -0.04581 0.32915 -0.20498
|
|
220 7PZ 0.63306 -1.49141 -0.41780 0.24122 -0.87929
|
|
221 8D 0 -0.01342 -0.00236 -0.01680 0.00970 -0.01496
|
|
222 8D+1 -0.01362 0.02407 -0.00072 0.01257 0.01392
|
|
223 8D-1 -0.01290 0.01389 -0.01257 -0.01379 0.00687
|
|
224 8D+2 -0.00607 -0.00610 0.01220 -0.00778 -0.01425
|
|
225 8D-2 0.01202 -0.01057 0.02187 -0.01220 -0.01958
|
|
226 9D 0 0.08607 -0.95615 -0.65221 0.37655 0.10760
|
|
227 9D+1 0.17175 0.47417 -0.28467 -0.15015 0.01279
|
|
228 9D-1 -0.28033 0.27376 0.15015 0.45804 -0.19804
|
|
229 9D+2 -0.05652 0.12187 0.11316 -0.66951 -0.24669
|
|
230 9D-2 0.72258 0.21109 0.80017 -0.11316 0.77111
|
|
96 97 98 99 100
|
|
(EU)--V (EG)--V (EG)--V (A2G)--V (A2U)--V
|
|
Eigenvalues -- 1.23930 1.27506 1.27506 1.29009 1.31149
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.04900
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.26180
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.67114
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 26.32878
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 9.29120
|
|
6 6PX 0.00000 0.00000 0.05911 0.00000 0.00000
|
|
7 6PY 0.01881 -0.05911 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.03983
|
|
9 7PX 0.00000 0.00000 -0.21466 0.00000 0.00000
|
|
10 7PY 0.08243 0.21466 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 1.01509
|
|
12 8PX 0.00000 0.00000 2.97289 0.00000 0.00000
|
|
13 8PY -2.52401 -2.97289 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -2.19808
|
|
15 9PX 0.00000 0.00000 1.01601 0.00000 0.00000
|
|
16 9PY 0.38140 -1.01601 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -2.04840
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.01554
|
|
19 10D+1 0.00000 0.00000 -0.03864 0.00000 0.00000
|
|
20 10D-1 -0.00650 0.03864 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.06251 0.02384 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 -0.02384 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -1.46891
|
|
24 11D+1 0.00000 0.00000 0.30659 0.00000 0.00000
|
|
25 11D-1 -0.26691 -0.30659 0.00000 0.00000 0.00000
|
|
26 11D+2 1.35785 -0.73373 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.73373 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.02286
|
|
29 12D+1 0.00000 0.00000 2.14199 0.00000 0.00000
|
|
30 12D-1 0.51259 -2.14199 0.00000 0.00000 0.00000
|
|
31 12D+2 1.62530 1.18102 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 -1.18102 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 -0.19507
|
|
34 13F+1 0.00000 0.00000 0.01290 0.00000 0.00000
|
|
35 13F-1 -0.00469 -0.01290 0.00000 0.00000 0.00000
|
|
36 13F+2 0.02350 -0.01135 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.01135 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 -0.01588 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 -0.20297
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.40930
|
|
41 14F+1 0.00000 0.00000 0.12719 0.00000 0.00000
|
|
42 14F-1 0.38170 -0.12719 0.00000 0.00000 0.00000
|
|
43 14F+2 0.36839 -0.17853 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.17853 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 1.26386 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.57337
|
|
47 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.04900
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.26180
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.67114
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 -26.32878
|
|
51 5S 0.00000 0.00000 0.00000 0.00000 -9.29120
|
|
52 6PX 0.00000 0.00000 -0.05911 0.00000 0.00000
|
|
53 6PY 0.01881 0.05911 0.00000 0.00000 0.00000
|
|
54 6PZ 0.00000 0.00000 0.00000 0.00000 -0.03983
|
|
55 7PX 0.00000 0.00000 0.21466 0.00000 0.00000
|
|
56 7PY 0.08243 -0.21466 0.00000 0.00000 0.00000
|
|
57 7PZ 0.00000 0.00000 0.00000 0.00000 1.01509
|
|
58 8PX 0.00000 0.00000 -2.97289 0.00000 0.00000
|
|
59 8PY -2.52401 2.97289 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00000 0.00000 0.00000 0.00000 -2.19808
|
|
61 9PX 0.00000 0.00000 -1.01601 0.00000 0.00000
|
|
62 9PY 0.38140 1.01601 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00000 0.00000 0.00000 0.00000 -2.04840
|
|
64 10D 0 0.00000 0.00000 0.00000 0.00000 0.01554
|
|
65 10D+1 0.00000 0.00000 -0.03864 0.00000 0.00000
|
|
66 10D-1 0.00650 0.03864 0.00000 0.00000 0.00000
|
|
67 10D+2 0.06251 0.02384 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 -0.02384 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00000 1.46891
|
|
70 11D+1 0.00000 0.00000 0.30659 0.00000 0.00000
|
|
71 11D-1 0.26691 -0.30659 0.00000 0.00000 0.00000
|
|
72 11D+2 -1.35785 -0.73373 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.73373 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00000 -0.02286
|
|
75 12D+1 0.00000 0.00000 2.14199 0.00000 0.00000
|
|
76 12D-1 -0.51259 -2.14199 0.00000 0.00000 0.00000
|
|
77 12D+2 -1.62530 1.18102 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 -1.18102 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 -0.19507
|
|
80 13F+1 0.00000 0.00000 -0.01290 0.00000 0.00000
|
|
81 13F-1 -0.00469 0.01290 0.00000 0.00000 0.00000
|
|
82 13F+2 0.02350 0.01135 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 -0.01135 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.01588 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 -0.20297
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.40930
|
|
87 14F+1 0.00000 0.00000 -0.12719 0.00000 0.00000
|
|
88 14F-1 0.38170 0.12719 0.00000 0.00000 0.00000
|
|
89 14F+2 0.36839 0.17853 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 -0.17853 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 -1.26386 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 -0.57337
|
|
93 3 H 1S 0.04045 0.00349 0.00000 0.00000 0.01569
|
|
94 2S 1.62278 -0.52884 0.00000 0.00000 -3.86568
|
|
95 3S 7.67272 6.75837 0.00000 0.00000 -5.26043
|
|
96 4S -0.30803 0.68653 0.00000 0.00000 0.27871
|
|
97 5PX 0.00000 0.00000 0.01879 -0.02024 0.00000
|
|
98 5PY -0.01178 -0.00073 0.00000 0.00000 0.04539
|
|
99 5PZ 0.01082 -0.02114 0.00000 0.00000 0.00770
|
|
100 6PX 0.00000 0.00000 -0.46746 0.68180 0.00000
|
|
101 6PY -0.38852 0.24481 0.00000 0.00000 1.24632
|
|
102 6PZ -0.63770 0.57644 0.00000 0.00000 0.87740
|
|
103 7PX 0.00000 0.00000 -0.49295 0.28362 0.00000
|
|
104 7PY -1.78782 -0.85544 0.00000 0.00000 0.61887
|
|
105 7PZ -1.01532 0.35707 0.00000 0.00000 1.08449
|
|
106 8D 0 0.01728 -0.02741 0.00000 0.00000 0.02964
|
|
107 8D+1 0.00000 0.00000 -0.00733 0.01643 0.00000
|
|
108 8D-1 0.01788 0.00861 0.00000 0.00000 -0.07499
|
|
109 8D+2 -0.02781 0.03189 0.00000 0.00000 0.08661
|
|
110 8D-2 0.00000 0.00000 0.00409 -0.02410 0.00000
|
|
111 9D 0 -0.12425 0.22508 0.00000 0.00000 -0.53432
|
|
112 9D+1 0.00000 0.00000 0.21015 -1.05377 0.00000
|
|
113 9D-1 -0.10154 -1.08433 0.00000 0.00000 0.03719
|
|
114 9D+2 0.62868 -0.41527 0.00000 0.00000 -0.48269
|
|
115 9D-2 0.00000 0.00000 0.78343 0.21134 0.00000
|
|
116 4 H 1S -0.02023 -0.00174 0.00302 0.00000 0.01569
|
|
117 2S -0.81139 0.26442 -0.45799 0.00000 -3.86568
|
|
118 3S -3.83636 -3.37918 5.85292 0.00000 -5.26043
|
|
119 4S 0.15402 -0.34326 0.59455 0.00000 0.27871
|
|
120 5PX -0.01395 0.00782 0.00525 0.01012 -0.03931
|
|
121 5PY 0.01237 -0.01428 -0.00782 -0.01753 -0.02270
|
|
122 5PZ -0.00541 0.01057 -0.01831 0.00000 0.00770
|
|
123 6PX 0.10139 -0.09641 -0.30048 -0.34090 -1.07935
|
|
124 6PY -0.56414 0.41180 0.09641 0.59046 -0.62316
|
|
125 6PZ 0.31885 -0.28822 0.49921 0.00000 0.87740
|
|
126 7PX 0.20498 -0.58387 0.51835 -0.14181 -0.53595
|
|
127 7PY -2.14286 0.15585 0.58387 0.24563 -0.30943
|
|
128 7PZ 0.50766 -0.17854 0.30923 0.00000 1.08449
|
|
129 8D 0 -0.00864 0.01370 -0.02374 0.00000 0.02964
|
|
130 8D+1 0.00687 0.00055 -0.00829 -0.00822 0.06495
|
|
131 8D-1 0.00599 0.00765 -0.00055 0.01423 0.03750
|
|
132 8D+2 -0.00312 0.00490 -0.01558 -0.02087 -0.04331
|
|
133 8D-2 -0.01425 0.01558 -0.02289 0.01205 -0.07501
|
|
134 9D 0 0.06213 -0.11254 0.19493 0.00000 -0.53432
|
|
135 9D+1 -0.19804 -0.37853 0.86578 0.52688 -0.03221
|
|
136 9D-1 0.24147 -0.42869 0.37853 -0.91259 -0.01859
|
|
137 9D+2 1.05596 -0.69139 -0.15942 0.18303 0.24135
|
|
138 9D-2 -0.24669 0.15942 0.50731 -0.10567 0.41802
|
|
139 5 H 1S -0.02023 -0.00174 -0.00302 0.00000 0.01569
|
|
140 2S -0.81139 0.26442 0.45799 0.00000 -3.86568
|
|
141 3S -3.83636 -3.37918 -5.85292 0.00000 -5.26043
|
|
142 4S 0.15402 -0.34326 -0.59455 0.00000 0.27871
|
|
143 5PX 0.01395 -0.00782 0.00525 0.01012 0.03931
|
|
144 5PY 0.01237 -0.01428 0.00782 0.01753 -0.02270
|
|
145 5PZ -0.00541 0.01057 0.01831 0.00000 0.00770
|
|
146 6PX -0.10139 0.09641 -0.30048 -0.34090 1.07935
|
|
147 6PY -0.56414 0.41180 -0.09641 -0.59046 -0.62316
|
|
148 6PZ 0.31885 -0.28822 -0.49921 0.00000 0.87740
|
|
149 7PX -0.20498 0.58387 0.51835 -0.14181 0.53595
|
|
150 7PY -2.14286 0.15585 -0.58387 -0.24563 -0.30943
|
|
151 7PZ 0.50766 -0.17854 -0.30923 0.00000 1.08449
|
|
152 8D 0 -0.00864 0.01370 0.02374 0.00000 0.02964
|
|
153 8D+1 -0.00687 -0.00055 -0.00829 -0.00822 -0.06495
|
|
154 8D-1 0.00599 0.00765 0.00055 -0.01423 0.03750
|
|
155 8D+2 -0.00312 0.00490 0.01558 0.02087 -0.04331
|
|
156 8D-2 0.01425 -0.01558 -0.02289 0.01205 0.07501
|
|
157 9D 0 0.06213 -0.11254 -0.19493 0.00000 -0.53432
|
|
158 9D+1 0.19804 0.37853 0.86578 0.52688 0.03221
|
|
159 9D-1 0.24147 -0.42869 -0.37853 0.91259 -0.01859
|
|
160 9D+2 1.05596 -0.69139 0.15942 -0.18303 0.24135
|
|
161 9D-2 0.24669 -0.15942 0.50731 -0.10567 -0.41802
|
|
162 6 H 1S -0.04045 0.00349 0.00000 0.00000 -0.01569
|
|
163 2S -1.62278 -0.52884 0.00000 0.00000 3.86568
|
|
164 3S -7.67272 6.75837 0.00000 0.00000 5.26043
|
|
165 4S 0.30803 0.68653 0.00000 0.00000 -0.27871
|
|
166 5PX 0.00000 0.00000 -0.01879 0.02024 0.00000
|
|
167 5PY -0.01178 0.00073 0.00000 0.00000 0.04539
|
|
168 5PZ 0.01082 0.02114 0.00000 0.00000 0.00770
|
|
169 6PX 0.00000 0.00000 0.46746 -0.68180 0.00000
|
|
170 6PY -0.38852 -0.24481 0.00000 0.00000 1.24632
|
|
171 6PZ -0.63770 -0.57644 0.00000 0.00000 0.87740
|
|
172 7PX 0.00000 0.00000 0.49295 -0.28362 0.00000
|
|
173 7PY -1.78782 0.85544 0.00000 0.00000 0.61887
|
|
174 7PZ -1.01532 -0.35707 0.00000 0.00000 1.08449
|
|
175 8D 0 -0.01728 -0.02741 0.00000 0.00000 -0.02964
|
|
176 8D+1 0.00000 0.00000 -0.00733 0.01643 0.00000
|
|
177 8D-1 -0.01788 0.00861 0.00000 0.00000 0.07499
|
|
178 8D+2 0.02781 0.03189 0.00000 0.00000 -0.08661
|
|
179 8D-2 0.00000 0.00000 0.00409 -0.02410 0.00000
|
|
180 9D 0 0.12425 0.22508 0.00000 0.00000 0.53432
|
|
181 9D+1 0.00000 0.00000 0.21015 -1.05377 0.00000
|
|
182 9D-1 0.10154 -1.08433 0.00000 0.00000 -0.03719
|
|
183 9D+2 -0.62868 -0.41527 0.00000 0.00000 0.48269
|
|
184 9D-2 0.00000 0.00000 0.78343 0.21134 0.00000
|
|
185 7 H 1S 0.02023 -0.00174 -0.00302 0.00000 -0.01569
|
|
186 2S 0.81139 0.26442 0.45799 0.00000 3.86568
|
|
187 3S 3.83636 -3.37918 -5.85292 0.00000 5.26043
|
|
188 4S -0.15402 -0.34326 -0.59455 0.00000 -0.27871
|
|
189 5PX 0.01395 0.00782 -0.00525 -0.01012 0.03931
|
|
190 5PY 0.01237 0.01428 -0.00782 -0.01753 -0.02270
|
|
191 5PZ -0.00541 -0.01057 -0.01831 0.00000 0.00770
|
|
192 6PX -0.10139 -0.09641 0.30048 0.34090 1.07935
|
|
193 6PY -0.56414 -0.41180 0.09641 0.59046 -0.62316
|
|
194 6PZ 0.31885 0.28822 0.49921 0.00000 0.87740
|
|
195 7PX -0.20498 -0.58387 -0.51835 0.14181 0.53595
|
|
196 7PY -2.14286 -0.15585 0.58387 0.24563 -0.30943
|
|
197 7PZ 0.50766 0.17854 0.30923 0.00000 1.08449
|
|
198 8D 0 0.00864 0.01370 0.02374 0.00000 -0.02964
|
|
199 8D+1 0.00687 -0.00055 -0.00829 -0.00822 0.06495
|
|
200 8D-1 -0.00599 0.00765 0.00055 -0.01423 -0.03750
|
|
201 8D+2 0.00312 0.00490 0.01558 0.02087 0.04331
|
|
202 8D-2 -0.01425 -0.01558 -0.02289 0.01205 -0.07501
|
|
203 9D 0 -0.06213 -0.11254 -0.19493 0.00000 0.53432
|
|
204 9D+1 -0.19804 0.37853 0.86578 0.52688 -0.03221
|
|
205 9D-1 -0.24147 -0.42869 -0.37853 0.91259 0.01859
|
|
206 9D+2 -1.05596 -0.69139 0.15942 -0.18303 -0.24135
|
|
207 9D-2 -0.24669 -0.15942 0.50731 -0.10567 0.41802
|
|
208 8 H 1S 0.02023 -0.00174 0.00302 0.00000 -0.01569
|
|
209 2S 0.81139 0.26442 -0.45799 0.00000 3.86568
|
|
210 3S 3.83636 -3.37918 5.85292 0.00000 5.26043
|
|
211 4S -0.15402 -0.34326 0.59455 0.00000 -0.27871
|
|
212 5PX -0.01395 -0.00782 -0.00525 -0.01012 -0.03931
|
|
213 5PY 0.01237 0.01428 0.00782 0.01753 -0.02270
|
|
214 5PZ -0.00541 -0.01057 0.01831 0.00000 0.00770
|
|
215 6PX 0.10139 0.09641 0.30048 0.34090 -1.07935
|
|
216 6PY -0.56414 -0.41180 -0.09641 -0.59046 -0.62316
|
|
217 6PZ 0.31885 0.28822 -0.49921 0.00000 0.87740
|
|
218 7PX 0.20498 0.58387 -0.51835 0.14181 -0.53595
|
|
219 7PY -2.14286 -0.15585 -0.58387 -0.24563 -0.30943
|
|
220 7PZ 0.50766 0.17854 -0.30923 0.00000 1.08449
|
|
221 8D 0 0.00864 0.01370 -0.02374 0.00000 -0.02964
|
|
222 8D+1 -0.00687 0.00055 -0.00829 -0.00822 -0.06495
|
|
223 8D-1 -0.00599 0.00765 -0.00055 0.01423 -0.03750
|
|
224 8D+2 0.00312 0.00490 -0.01558 -0.02087 0.04331
|
|
225 8D-2 0.01425 0.01558 -0.02289 0.01205 0.07501
|
|
226 9D 0 -0.06213 -0.11254 0.19493 0.00000 0.53432
|
|
227 9D+1 0.19804 -0.37853 0.86578 0.52688 0.03221
|
|
228 9D-1 -0.24147 -0.42869 0.37853 -0.91259 0.01859
|
|
229 9D+2 -1.05596 -0.69139 -0.15942 0.18303 -0.24135
|
|
230 9D-2 0.24669 0.15942 0.50731 -0.10567 -0.41802
|
|
101 102 103 104 105
|
|
(EG)--V (EG)--V (EU)--V (EU)--V (A1G)--V
|
|
Eigenvalues -- 1.40410 1.40410 1.41303 1.41303 1.43578
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.01210
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.14285
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.34405
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 12.42550
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 3.13799
|
|
6 6PX 0.03029 0.00000 0.01132 0.00000 0.00000
|
|
7 6PY 0.00000 -0.03029 0.00000 0.01132 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.13389
|
|
9 7PX 0.69964 0.00000 0.75534 0.00000 0.00000
|
|
10 7PY 0.00000 -0.69964 0.00000 0.75534 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.44401
|
|
12 8PX 14.81452 0.00000 1.81970 0.00000 0.00000
|
|
13 8PY 0.00000 -14.81452 0.00000 1.81970 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 5.72001
|
|
15 9PX 1.11415 0.00000 -0.18983 0.00000 0.00000
|
|
16 9PY 0.00000 -1.11415 0.00000 -0.18983 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.62494
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.01002
|
|
19 10D+1 -0.06548 0.00000 0.04554 0.00000 0.00000
|
|
20 10D-1 0.00000 0.06548 0.00000 0.04554 0.00000
|
|
21 10D+2 0.00000 -0.01812 0.00000 0.00789 0.00000
|
|
22 10D-2 0.01812 0.00000 0.00789 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.95631
|
|
24 11D+1 2.34134 0.00000 -0.46874 0.00000 0.00000
|
|
25 11D-1 0.00000 -2.34134 0.00000 -0.46874 0.00000
|
|
26 11D+2 0.00000 2.13504 0.00000 -0.44694 0.00000
|
|
27 11D-2 -2.13504 0.00000 -0.44694 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 -0.72997
|
|
29 12D+1 1.02047 0.00000 5.75659 0.00000 0.00000
|
|
30 12D-1 0.00000 -1.02047 0.00000 5.75659 0.00000
|
|
31 12D+2 0.00000 1.44869 0.00000 0.98561 0.00000
|
|
32 12D-2 -1.44869 0.00000 0.98561 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 -0.09744
|
|
34 13F+1 -0.02184 0.00000 -0.01320 0.00000 0.00000
|
|
35 13F-1 0.00000 0.02184 0.00000 -0.01320 0.00000
|
|
36 13F+2 0.00000 0.05701 0.00000 -0.04624 0.00000
|
|
37 13F-2 -0.05701 0.00000 -0.04624 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 -0.09022
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.66045
|
|
41 14F+1 -1.14921 0.00000 -0.38539 0.00000 0.00000
|
|
42 14F-1 0.00000 1.14921 0.00000 -0.38539 0.00000
|
|
43 14F+2 0.00000 0.92459 0.00000 1.33991 0.00000
|
|
44 14F-2 -0.92459 0.00000 1.33991 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.67400
|
|
47 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.01210
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 -0.14285
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 -0.34405
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 12.42550
|
|
51 5S 0.00000 0.00000 0.00000 0.00000 3.13799
|
|
52 6PX -0.03029 0.00000 0.01132 0.00000 0.00000
|
|
53 6PY 0.00000 0.03029 0.00000 0.01132 0.00000
|
|
54 6PZ 0.00000 0.00000 0.00000 0.00000 -0.13389
|
|
55 7PX -0.69964 0.00000 0.75534 0.00000 0.00000
|
|
56 7PY 0.00000 0.69964 0.00000 0.75534 0.00000
|
|
57 7PZ 0.00000 0.00000 0.00000 0.00000 -0.44401
|
|
58 8PX -14.81452 0.00000 1.81970 0.00000 0.00000
|
|
59 8PY 0.00000 14.81452 0.00000 1.81970 0.00000
|
|
60 8PZ 0.00000 0.00000 0.00000 0.00000 -5.72001
|
|
61 9PX -1.11415 0.00000 -0.18983 0.00000 0.00000
|
|
62 9PY 0.00000 1.11415 0.00000 -0.18983 0.00000
|
|
63 9PZ 0.00000 0.00000 0.00000 0.00000 -0.62494
|
|
64 10D 0 0.00000 0.00000 0.00000 0.00000 0.01002
|
|
65 10D+1 -0.06548 0.00000 -0.04554 0.00000 0.00000
|
|
66 10D-1 0.00000 0.06548 0.00000 -0.04554 0.00000
|
|
67 10D+2 0.00000 -0.01812 0.00000 -0.00789 0.00000
|
|
68 10D-2 0.01812 0.00000 -0.00789 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00000 -0.95631
|
|
70 11D+1 2.34134 0.00000 0.46874 0.00000 0.00000
|
|
71 11D-1 0.00000 -2.34134 0.00000 0.46874 0.00000
|
|
72 11D+2 0.00000 2.13504 0.00000 0.44694 0.00000
|
|
73 11D-2 -2.13504 0.00000 0.44694 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00000 -0.72997
|
|
75 12D+1 1.02047 0.00000 -5.75659 0.00000 0.00000
|
|
76 12D-1 0.00000 -1.02047 0.00000 -5.75659 0.00000
|
|
77 12D+2 0.00000 1.44869 0.00000 -0.98561 0.00000
|
|
78 12D-2 -1.44869 0.00000 -0.98561 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.09744
|
|
80 13F+1 0.02184 0.00000 -0.01320 0.00000 0.00000
|
|
81 13F-1 0.00000 -0.02184 0.00000 -0.01320 0.00000
|
|
82 13F+2 0.00000 -0.05701 0.00000 -0.04624 0.00000
|
|
83 13F-2 0.05701 0.00000 -0.04624 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.09022
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 -0.66045
|
|
87 14F+1 1.14921 0.00000 -0.38539 0.00000 0.00000
|
|
88 14F-1 0.00000 -1.14921 0.00000 -0.38539 0.00000
|
|
89 14F+2 0.00000 -0.92459 0.00000 1.33991 0.00000
|
|
90 14F-2 0.92459 0.00000 1.33991 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.67400
|
|
93 3 H 1S 0.00000 0.04153 0.00000 0.06366 -0.04016
|
|
94 2S 0.00000 5.92542 0.00000 0.26317 -2.55947
|
|
95 3S 0.00000 17.33838 0.00000 -1.03164 -3.74100
|
|
96 4S 0.00000 0.74023 0.00000 0.18407 -0.22141
|
|
97 5PX 0.02054 0.00000 0.01337 0.00000 0.00000
|
|
98 5PY 0.00000 -0.02378 0.00000 0.01847 0.01857
|
|
99 5PZ 0.00000 -0.01937 0.00000 -0.00003 0.02623
|
|
100 6PX -0.06126 0.00000 -0.30264 0.00000 0.00000
|
|
101 6PY 0.00000 -1.49125 0.00000 -0.20984 0.67967
|
|
102 6PZ 0.00000 -0.19051 0.00000 0.58946 0.18464
|
|
103 7PX 0.19699 0.00000 -1.32553 0.00000 0.00000
|
|
104 7PY 0.00000 -3.85205 0.00000 1.07645 0.08734
|
|
105 7PZ 0.00000 -0.46189 0.00000 -2.89855 -0.47451
|
|
106 8D 0 0.00000 -0.00081 0.00000 -0.01815 0.01205
|
|
107 8D+1 -0.01504 0.00000 0.03637 0.00000 0.00000
|
|
108 8D-1 0.00000 0.01923 0.00000 0.00078 -0.05569
|
|
109 8D+2 0.00000 -0.05023 0.00000 0.01266 0.04354
|
|
110 8D-2 -0.00133 0.00000 -0.01266 0.00000 0.00000
|
|
111 9D 0 0.00000 -1.15555 0.00000 0.01119 -0.38822
|
|
112 9D+1 0.15505 0.00000 -1.50151 0.00000 0.00000
|
|
113 9D-1 0.00000 -0.41767 0.00000 -1.22588 0.60005
|
|
114 9D+2 0.00000 0.52632 0.00000 -0.15955 -0.25236
|
|
115 9D-2 -0.62329 0.00000 0.51580 0.00000 0.00000
|
|
116 4 H 1S 0.03596 -0.02076 -0.05513 -0.03183 -0.04016
|
|
117 2S 5.13157 -2.96271 -0.22791 -0.13158 -2.55947
|
|
118 3S 15.01548 -8.66919 0.89342 0.51582 -3.74100
|
|
119 4S 0.64106 -0.37012 -0.15941 -0.09204 -0.22141
|
|
120 5PX 0.02297 -0.00140 0.01720 0.00221 -0.01609
|
|
121 5PY 0.00140 -0.02135 0.00221 0.01464 -0.00929
|
|
122 5PZ -0.01678 0.00969 0.00003 0.00002 0.02623
|
|
123 6PX 1.10313 -0.67226 -0.23304 0.04018 -0.58862
|
|
124 6PY 0.67226 -0.32687 0.04018 -0.27944 -0.33984
|
|
125 6PZ -0.16499 0.09525 -0.51049 -0.29473 0.18464
|
|
126 7PX 2.93829 -1.58269 0.47595 1.04009 -0.07564
|
|
127 7PY 1.58269 -1.11076 1.04009 -0.72504 -0.04367
|
|
128 7PZ -0.40001 0.23095 2.51022 1.44928 -0.47451
|
|
129 8D 0 -0.00070 0.00040 0.01571 0.00907 0.01205
|
|
130 8D+1 -0.01818 0.00181 0.00968 -0.01541 0.04823
|
|
131 8D-1 -0.00181 0.01608 -0.01541 0.02747 0.02784
|
|
132 8D+2 0.02233 -0.01156 0.01097 -0.00633 -0.02177
|
|
133 8D-2 0.03734 -0.02233 0.00633 0.01097 -0.03770
|
|
134 9D 0 -1.00074 0.57778 -0.00969 -0.00560 -0.38822
|
|
135 9D+1 0.35201 -0.11371 -1.29479 0.11935 -0.51966
|
|
136 9D-1 0.11371 -0.22071 0.11935 -1.43260 -0.30003
|
|
137 9D+2 0.04199 0.59905 -0.29243 0.34696 0.12618
|
|
138 9D-2 -0.55057 -0.04199 0.00929 -0.29243 0.21855
|
|
139 5 H 1S -0.03596 -0.02076 0.05513 -0.03183 -0.04016
|
|
140 2S -5.13157 -2.96271 0.22791 -0.13158 -2.55947
|
|
141 3S -15.01548 -8.66919 -0.89342 0.51582 -3.74100
|
|
142 4S -0.64106 -0.37012 0.15941 -0.09204 -0.22141
|
|
143 5PX 0.02297 0.00140 0.01720 -0.00221 0.01609
|
|
144 5PY -0.00140 -0.02135 -0.00221 0.01464 -0.00929
|
|
145 5PZ 0.01678 0.00969 -0.00003 0.00002 0.02623
|
|
146 6PX 1.10313 0.67226 -0.23304 -0.04018 0.58862
|
|
147 6PY -0.67226 -0.32687 -0.04018 -0.27944 -0.33984
|
|
148 6PZ 0.16499 0.09525 0.51049 -0.29473 0.18464
|
|
149 7PX 2.93829 1.58269 0.47595 -1.04009 0.07564
|
|
150 7PY -1.58269 -1.11076 -1.04009 -0.72504 -0.04367
|
|
151 7PZ 0.40001 0.23095 -2.51022 1.44928 -0.47451
|
|
152 8D 0 0.00070 0.00040 -0.01571 0.00907 0.01205
|
|
153 8D+1 -0.01818 -0.00181 0.00968 0.01541 -0.04823
|
|
154 8D-1 0.00181 0.01608 0.01541 0.02747 0.02784
|
|
155 8D+2 -0.02233 -0.01156 -0.01097 -0.00633 -0.02177
|
|
156 8D-2 0.03734 0.02233 0.00633 -0.01097 0.03770
|
|
157 9D 0 1.00074 0.57778 0.00969 -0.00560 -0.38822
|
|
158 9D+1 0.35201 0.11371 -1.29479 -0.11935 0.51966
|
|
159 9D-1 -0.11371 -0.22071 -0.11935 -1.43260 -0.30003
|
|
160 9D+2 -0.04199 0.59905 0.29243 0.34696 0.12618
|
|
161 9D-2 -0.55057 0.04199 0.00929 0.29243 -0.21855
|
|
162 6 H 1S 0.00000 0.04153 0.00000 -0.06366 -0.04016
|
|
163 2S 0.00000 5.92542 0.00000 -0.26317 -2.55947
|
|
164 3S 0.00000 17.33838 0.00000 1.03164 -3.74100
|
|
165 4S 0.00000 0.74023 0.00000 -0.18407 -0.22141
|
|
166 5PX -0.02054 0.00000 0.01337 0.00000 0.00000
|
|
167 5PY 0.00000 0.02378 0.00000 0.01847 -0.01857
|
|
168 5PZ 0.00000 0.01937 0.00000 -0.00003 -0.02623
|
|
169 6PX 0.06126 0.00000 -0.30264 0.00000 0.00000
|
|
170 6PY 0.00000 1.49125 0.00000 -0.20984 -0.67967
|
|
171 6PZ 0.00000 0.19051 0.00000 0.58946 -0.18464
|
|
172 7PX -0.19699 0.00000 -1.32553 0.00000 0.00000
|
|
173 7PY 0.00000 3.85205 0.00000 1.07645 -0.08734
|
|
174 7PZ 0.00000 0.46189 0.00000 -2.89855 0.47451
|
|
175 8D 0 0.00000 -0.00081 0.00000 0.01815 0.01205
|
|
176 8D+1 -0.01504 0.00000 -0.03637 0.00000 0.00000
|
|
177 8D-1 0.00000 0.01923 0.00000 -0.00078 -0.05569
|
|
178 8D+2 0.00000 -0.05023 0.00000 -0.01266 0.04354
|
|
179 8D-2 -0.00133 0.00000 0.01266 0.00000 0.00000
|
|
180 9D 0 0.00000 -1.15555 0.00000 -0.01119 -0.38822
|
|
181 9D+1 0.15505 0.00000 1.50151 0.00000 0.00000
|
|
182 9D-1 0.00000 -0.41767 0.00000 1.22588 0.60005
|
|
183 9D+2 0.00000 0.52632 0.00000 0.15955 -0.25236
|
|
184 9D-2 -0.62329 0.00000 -0.51580 0.00000 0.00000
|
|
185 7 H 1S -0.03596 -0.02076 -0.05513 0.03183 -0.04016
|
|
186 2S -5.13157 -2.96271 -0.22791 0.13158 -2.55947
|
|
187 3S -15.01548 -8.66919 0.89342 -0.51582 -3.74100
|
|
188 4S -0.64106 -0.37012 -0.15941 0.09204 -0.22141
|
|
189 5PX -0.02297 -0.00140 0.01720 -0.00221 -0.01609
|
|
190 5PY 0.00140 0.02135 -0.00221 0.01464 0.00929
|
|
191 5PZ -0.01678 -0.00969 -0.00003 0.00002 -0.02623
|
|
192 6PX -1.10313 -0.67226 -0.23304 -0.04018 -0.58862
|
|
193 6PY 0.67226 0.32687 -0.04018 -0.27944 0.33984
|
|
194 6PZ -0.16499 -0.09525 0.51049 -0.29473 -0.18464
|
|
195 7PX -2.93829 -1.58269 0.47595 -1.04009 -0.07564
|
|
196 7PY 1.58269 1.11076 -1.04009 -0.72504 0.04367
|
|
197 7PZ -0.40001 -0.23095 -2.51022 1.44928 0.47451
|
|
198 8D 0 0.00070 0.00040 0.01571 -0.00907 0.01205
|
|
199 8D+1 -0.01818 -0.00181 -0.00968 -0.01541 -0.04823
|
|
200 8D-1 0.00181 0.01608 -0.01541 -0.02747 0.02784
|
|
201 8D+2 -0.02233 -0.01156 0.01097 0.00633 -0.02177
|
|
202 8D-2 0.03734 0.02233 -0.00633 0.01097 0.03770
|
|
203 9D 0 1.00074 0.57778 -0.00969 0.00560 -0.38822
|
|
204 9D+1 0.35201 0.11371 1.29479 0.11935 0.51966
|
|
205 9D-1 -0.11371 -0.22071 0.11935 1.43260 -0.30003
|
|
206 9D+2 -0.04199 0.59905 -0.29243 -0.34696 0.12618
|
|
207 9D-2 -0.55057 0.04199 -0.00929 -0.29243 -0.21855
|
|
208 8 H 1S 0.03596 -0.02076 0.05513 0.03183 -0.04016
|
|
209 2S 5.13157 -2.96271 0.22791 0.13158 -2.55947
|
|
210 3S 15.01548 -8.66919 -0.89342 -0.51582 -3.74100
|
|
211 4S 0.64106 -0.37012 0.15941 0.09204 -0.22141
|
|
212 5PX -0.02297 0.00140 0.01720 0.00221 0.01609
|
|
213 5PY -0.00140 0.02135 0.00221 0.01464 0.00929
|
|
214 5PZ 0.01678 -0.00969 0.00003 0.00002 -0.02623
|
|
215 6PX -1.10313 0.67226 -0.23304 0.04018 0.58862
|
|
216 6PY -0.67226 0.32687 0.04018 -0.27944 0.33984
|
|
217 6PZ 0.16499 -0.09525 -0.51049 -0.29473 -0.18464
|
|
218 7PX -2.93829 1.58269 0.47595 1.04009 0.07564
|
|
219 7PY -1.58269 1.11076 1.04009 -0.72504 0.04367
|
|
220 7PZ 0.40001 -0.23095 2.51022 1.44928 0.47451
|
|
221 8D 0 -0.00070 0.00040 -0.01571 -0.00907 0.01205
|
|
222 8D+1 -0.01818 0.00181 -0.00968 0.01541 0.04823
|
|
223 8D-1 -0.00181 0.01608 0.01541 -0.02747 0.02784
|
|
224 8D+2 0.02233 -0.01156 -0.01097 0.00633 -0.02177
|
|
225 8D-2 0.03734 -0.02233 -0.00633 -0.01097 -0.03770
|
|
226 9D 0 -1.00074 0.57778 0.00969 0.00560 -0.38822
|
|
227 9D+1 0.35201 -0.11371 1.29479 -0.11935 -0.51966
|
|
228 9D-1 0.11371 -0.22071 -0.11935 1.43260 -0.30003
|
|
229 9D+2 0.04199 0.59905 0.29243 -0.34696 0.12618
|
|
230 9D-2 -0.55057 -0.04199 -0.00929 0.29243 0.21855
|
|
106 107 108 109 110
|
|
(A2U)--V (EG)--V (EG)--V (A1U)--V (A1G)--V
|
|
Eigenvalues -- 1.51964 1.60410 1.60410 1.62102 1.63107
|
|
1 1 C 1S 0.00826 0.00000 0.00000 0.00000 -0.03796
|
|
2 2S -0.08567 0.00000 0.00000 0.00000 0.07068
|
|
3 3S -0.23990 0.00000 0.00000 0.00000 -0.16290
|
|
4 4S 27.14549 0.00000 0.00000 0.00000 13.28726
|
|
5 5S 7.52770 0.00000 0.00000 0.00000 -0.24503
|
|
6 6PX 0.00000 0.10211 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 -0.10211 0.00000 0.00000
|
|
8 6PZ 0.07903 0.00000 0.00000 0.00000 0.05610
|
|
9 7PX 0.00000 -0.60234 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.60234 0.00000 0.00000
|
|
11 7PZ -0.58866 0.00000 0.00000 0.00000 -0.11512
|
|
12 8PX 0.00000 9.39265 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 -9.39265 0.00000 0.00000
|
|
14 8PZ -20.50242 0.00000 0.00000 0.00000 5.96322
|
|
15 9PX 0.00000 0.63878 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 -0.63878 0.00000 0.00000
|
|
17 9PZ -1.54575 0.00000 0.00000 0.00000 0.85327
|
|
18 10D 0 -0.05290 0.00000 0.00000 0.00000 -0.00046
|
|
19 10D+1 0.00000 0.06730 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.06730 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.01883 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.01883 0.00000 0.00000 0.00000
|
|
23 11D 0 2.41569 0.00000 0.00000 0.00000 -1.21273
|
|
24 11D+1 0.00000 -2.25565 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 2.25565 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.61869 0.00000 0.00000
|
|
27 11D-2 0.00000 0.61869 0.00000 0.00000 0.00000
|
|
28 12D 0 2.19205 0.00000 0.00000 0.00000 -1.83108
|
|
29 12D+1 0.00000 3.75049 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 -3.75049 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 3.30673 0.00000 0.00000
|
|
32 12D-2 0.00000 -3.30673 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.06021 0.00000 0.00000 0.00000 0.02164
|
|
34 13F+1 0.00000 -0.03422 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.03422 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.03729 0.00000 0.00000
|
|
37 13F-2 0.00000 -0.03729 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 -0.06122 0.00000
|
|
39 13F-3 -0.07241 0.00000 0.00000 0.00000 0.02273
|
|
40 14F 0 -1.55426 0.00000 0.00000 0.00000 -0.77146
|
|
41 14F+1 0.00000 2.59341 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 -2.59341 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 -1.34482 0.00000 0.00000
|
|
44 14F-2 0.00000 1.34482 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 1.01340 0.00000
|
|
46 14F-3 1.25264 0.00000 0.00000 0.00000 -1.26661
|
|
47 2 C 1S -0.00826 0.00000 0.00000 0.00000 -0.03796
|
|
48 2S 0.08567 0.00000 0.00000 0.00000 0.07068
|
|
49 3S 0.23990 0.00000 0.00000 0.00000 -0.16290
|
|
50 4S -27.14549 0.00000 0.00000 0.00000 13.28726
|
|
51 5S -7.52770 0.00000 0.00000 0.00000 -0.24503
|
|
52 6PX 0.00000 -0.10211 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.10211 0.00000 0.00000
|
|
54 6PZ 0.07903 0.00000 0.00000 0.00000 -0.05610
|
|
55 7PX 0.00000 0.60234 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 -0.60234 0.00000 0.00000
|
|
57 7PZ -0.58866 0.00000 0.00000 0.00000 0.11512
|
|
58 8PX 0.00000 -9.39265 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 9.39265 0.00000 0.00000
|
|
60 8PZ -20.50242 0.00000 0.00000 0.00000 -5.96322
|
|
61 9PX 0.00000 -0.63878 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.63878 0.00000 0.00000
|
|
63 9PZ -1.54575 0.00000 0.00000 0.00000 -0.85327
|
|
64 10D 0 0.05290 0.00000 0.00000 0.00000 -0.00046
|
|
65 10D+1 0.00000 0.06730 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 -0.06730 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.01883 0.00000 0.00000
|
|
68 10D-2 0.00000 -0.01883 0.00000 0.00000 0.00000
|
|
69 11D 0 -2.41569 0.00000 0.00000 0.00000 -1.21273
|
|
70 11D+1 0.00000 -2.25565 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 2.25565 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 -0.61869 0.00000 0.00000
|
|
73 11D-2 0.00000 0.61869 0.00000 0.00000 0.00000
|
|
74 12D 0 -2.19205 0.00000 0.00000 0.00000 -1.83108
|
|
75 12D+1 0.00000 3.75049 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 -3.75049 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 3.30673 0.00000 0.00000
|
|
78 12D-2 0.00000 -3.30673 0.00000 0.00000 0.00000
|
|
79 13F 0 -0.06021 0.00000 0.00000 0.00000 -0.02164
|
|
80 13F+1 0.00000 0.03422 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 -0.03422 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 -0.03729 0.00000 0.00000
|
|
83 13F-2 0.00000 0.03729 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 -0.06122 0.00000
|
|
85 13F-3 -0.07241 0.00000 0.00000 0.00000 -0.02273
|
|
86 14F 0 -1.55426 0.00000 0.00000 0.00000 0.77146
|
|
87 14F+1 0.00000 -2.59341 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 2.59341 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 1.34482 0.00000 0.00000
|
|
90 14F-2 0.00000 -1.34482 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 1.01340 0.00000
|
|
92 14F-3 1.25264 0.00000 0.00000 0.00000 1.26661
|
|
93 3 H 1S -0.02544 0.00000 0.05165 0.00000 0.06919
|
|
94 2S -1.12731 0.00000 -2.09534 0.00000 -2.74049
|
|
95 3S 4.16648 0.00000 19.28560 0.00000 -2.38095
|
|
96 4S 0.20858 0.00000 0.35778 0.00000 -0.01797
|
|
97 5PX 0.00000 0.02217 0.00000 0.00975 0.00000
|
|
98 5PY 0.00165 0.00000 0.01643 0.00000 0.00771
|
|
99 5PZ 0.00744 0.00000 -0.00918 0.00000 0.02558
|
|
100 6PX 0.00000 -0.48759 0.00000 -0.12129 0.00000
|
|
101 6PY 0.36152 0.00000 0.68907 0.00000 0.11686
|
|
102 6PZ -0.41101 0.00000 0.75553 0.00000 -0.29148
|
|
103 7PX 0.00000 0.87738 0.00000 -0.93253 0.00000
|
|
104 7PY -1.08784 0.00000 -3.02803 0.00000 0.70937
|
|
105 7PZ -1.12540 0.00000 -1.08225 0.00000 -0.08126
|
|
106 8D 0 0.00257 0.00000 0.00547 0.00000 -0.02950
|
|
107 8D+1 0.00000 0.02305 0.00000 0.01002 0.00000
|
|
108 8D-1 0.00655 0.00000 0.00187 0.00000 0.00271
|
|
109 8D+2 0.03434 0.00000 -0.00445 0.00000 -0.01432
|
|
110 8D-2 0.00000 0.00226 0.00000 -0.02453 0.00000
|
|
111 9D 0 1.49567 0.00000 0.88783 0.00000 0.24333
|
|
112 9D+1 0.00000 -1.33081 0.00000 -0.30635 0.00000
|
|
113 9D-1 0.06613 0.00000 -0.55996 0.00000 -0.08776
|
|
114 9D+2 -0.37935 0.00000 -0.04502 0.00000 -0.05287
|
|
115 9D-2 0.00000 0.18878 0.00000 0.99266 0.00000
|
|
116 4 H 1S -0.02544 0.04473 -0.02582 0.00000 0.06919
|
|
117 2S -1.12731 -1.81462 1.04767 0.00000 -2.74049
|
|
118 3S 4.16648 16.70182 -9.64280 0.00000 -2.38095
|
|
119 4S 0.20858 0.30984 -0.17889 0.00000 -0.01797
|
|
120 5PX -0.00143 -0.00678 0.01671 -0.00488 -0.00667
|
|
121 5PY -0.00082 -0.01671 -0.01252 0.00844 -0.00385
|
|
122 5PZ 0.00744 -0.00795 0.00459 0.00000 0.02558
|
|
123 6PX -0.31309 -0.63870 0.08724 0.06064 -0.10121
|
|
124 6PY -0.18076 -0.08724 0.53796 -0.10504 -0.05843
|
|
125 6PZ -0.41101 0.65430 -0.37776 0.00000 -0.29148
|
|
126 7PX 0.94210 2.49037 -0.93126 0.46626 -0.61433
|
|
127 7PY 0.54392 0.93126 -1.41504 -0.80759 -0.35468
|
|
128 7PZ -1.12540 -0.93726 0.54113 0.00000 -0.08126
|
|
129 8D 0 0.00257 0.00473 -0.00273 0.00000 -0.02950
|
|
130 8D+1 -0.00567 0.00436 0.01079 -0.00501 -0.00235
|
|
131 8D-1 -0.00327 -0.01079 -0.01682 0.00867 -0.00136
|
|
132 8D+2 -0.01717 0.00095 -0.00281 -0.02124 0.00716
|
|
133 8D-2 -0.02974 0.00391 -0.00095 0.01226 0.01240
|
|
134 9D 0 1.49567 0.76889 -0.44392 0.00000 0.24333
|
|
135 9D+1 -0.05727 0.08727 -0.81873 0.15318 0.07600
|
|
136 9D-1 -0.03306 0.81873 0.85812 -0.26531 0.04388
|
|
137 9D+2 0.18967 -0.06225 -0.15284 0.85967 0.02643
|
|
138 9D-2 0.32852 0.08096 0.06225 -0.49633 0.04578
|
|
139 5 H 1S -0.02544 -0.04473 -0.02582 0.00000 0.06919
|
|
140 2S -1.12731 1.81462 1.04767 0.00000 -2.74049
|
|
141 3S 4.16648 -16.70182 -9.64280 0.00000 -2.38095
|
|
142 4S 0.20858 -0.30984 -0.17889 0.00000 -0.01797
|
|
143 5PX 0.00143 -0.00678 -0.01671 -0.00488 0.00667
|
|
144 5PY -0.00082 0.01671 -0.01252 -0.00844 -0.00385
|
|
145 5PZ 0.00744 0.00795 0.00459 0.00000 0.02558
|
|
146 6PX 0.31309 -0.63870 -0.08724 0.06064 0.10121
|
|
147 6PY -0.18076 0.08724 0.53796 0.10504 -0.05843
|
|
148 6PZ -0.41101 -0.65430 -0.37776 0.00000 -0.29148
|
|
149 7PX -0.94210 2.49037 0.93126 0.46626 0.61433
|
|
150 7PY 0.54392 -0.93126 -1.41504 0.80759 -0.35468
|
|
151 7PZ -1.12540 0.93726 0.54113 0.00000 -0.08126
|
|
152 8D 0 0.00257 -0.00473 -0.00273 0.00000 -0.02950
|
|
153 8D+1 0.00567 0.00436 -0.01079 -0.00501 0.00235
|
|
154 8D-1 -0.00327 0.01079 -0.01682 -0.00867 -0.00136
|
|
155 8D+2 -0.01717 -0.00095 -0.00281 0.02124 0.00716
|
|
156 8D-2 0.02974 0.00391 0.00095 0.01226 -0.01240
|
|
157 9D 0 1.49567 -0.76889 -0.44392 0.00000 0.24333
|
|
158 9D+1 0.05727 0.08727 0.81873 0.15318 -0.07600
|
|
159 9D-1 -0.03306 -0.81873 0.85812 0.26531 0.04388
|
|
160 9D+2 0.18967 0.06225 -0.15284 -0.85967 0.02643
|
|
161 9D-2 -0.32852 0.08096 -0.06225 -0.49633 -0.04578
|
|
162 6 H 1S 0.02544 0.00000 0.05165 0.00000 0.06919
|
|
163 2S 1.12731 0.00000 -2.09534 0.00000 -2.74049
|
|
164 3S -4.16648 0.00000 19.28560 0.00000 -2.38095
|
|
165 4S -0.20858 0.00000 0.35778 0.00000 -0.01797
|
|
166 5PX 0.00000 -0.02217 0.00000 0.00975 0.00000
|
|
167 5PY 0.00165 0.00000 -0.01643 0.00000 -0.00771
|
|
168 5PZ 0.00744 0.00000 0.00918 0.00000 -0.02558
|
|
169 6PX 0.00000 0.48759 0.00000 -0.12129 0.00000
|
|
170 6PY 0.36152 0.00000 -0.68907 0.00000 -0.11686
|
|
171 6PZ -0.41101 0.00000 -0.75553 0.00000 0.29148
|
|
172 7PX 0.00000 -0.87738 0.00000 -0.93253 0.00000
|
|
173 7PY -1.08784 0.00000 3.02803 0.00000 -0.70937
|
|
174 7PZ -1.12540 0.00000 1.08225 0.00000 0.08126
|
|
175 8D 0 -0.00257 0.00000 0.00547 0.00000 -0.02950
|
|
176 8D+1 0.00000 0.02305 0.00000 -0.01002 0.00000
|
|
177 8D-1 -0.00655 0.00000 0.00187 0.00000 0.00271
|
|
178 8D+2 -0.03434 0.00000 -0.00445 0.00000 -0.01432
|
|
179 8D-2 0.00000 0.00226 0.00000 0.02453 0.00000
|
|
180 9D 0 -1.49567 0.00000 0.88783 0.00000 0.24333
|
|
181 9D+1 0.00000 -1.33081 0.00000 0.30635 0.00000
|
|
182 9D-1 -0.06613 0.00000 -0.55996 0.00000 -0.08776
|
|
183 9D+2 0.37935 0.00000 -0.04502 0.00000 -0.05287
|
|
184 9D-2 0.00000 0.18878 0.00000 -0.99266 0.00000
|
|
185 7 H 1S 0.02544 -0.04473 -0.02582 0.00000 0.06919
|
|
186 2S 1.12731 1.81462 1.04767 0.00000 -2.74049
|
|
187 3S -4.16648 -16.70182 -9.64280 0.00000 -2.38095
|
|
188 4S -0.20858 -0.30984 -0.17889 0.00000 -0.01797
|
|
189 5PX 0.00143 0.00678 0.01671 -0.00488 -0.00667
|
|
190 5PY -0.00082 -0.01671 0.01252 -0.00844 0.00385
|
|
191 5PZ 0.00744 -0.00795 -0.00459 0.00000 -0.02558
|
|
192 6PX 0.31309 0.63870 0.08724 0.06064 -0.10121
|
|
193 6PY -0.18076 -0.08724 -0.53796 0.10504 0.05843
|
|
194 6PZ -0.41101 0.65430 0.37776 0.00000 0.29148
|
|
195 7PX -0.94210 -2.49037 -0.93126 0.46626 -0.61433
|
|
196 7PY 0.54392 0.93126 1.41504 0.80759 0.35468
|
|
197 7PZ -1.12540 -0.93726 -0.54113 0.00000 0.08126
|
|
198 8D 0 -0.00257 -0.00473 -0.00273 0.00000 -0.02950
|
|
199 8D+1 -0.00567 0.00436 -0.01079 0.00501 0.00235
|
|
200 8D-1 0.00327 0.01079 -0.01682 0.00867 -0.00136
|
|
201 8D+2 0.01717 -0.00095 -0.00281 -0.02124 0.00716
|
|
202 8D-2 -0.02974 0.00391 0.00095 -0.01226 -0.01240
|
|
203 9D 0 -1.49567 -0.76889 -0.44392 0.00000 0.24333
|
|
204 9D+1 -0.05727 0.08727 0.81873 -0.15318 -0.07600
|
|
205 9D-1 0.03306 -0.81873 0.85812 -0.26531 0.04388
|
|
206 9D+2 -0.18967 0.06225 -0.15284 0.85967 0.02643
|
|
207 9D-2 0.32852 0.08096 -0.06225 0.49633 -0.04578
|
|
208 8 H 1S 0.02544 0.04473 -0.02582 0.00000 0.06919
|
|
209 2S 1.12731 -1.81462 1.04767 0.00000 -2.74049
|
|
210 3S -4.16648 16.70182 -9.64280 0.00000 -2.38095
|
|
211 4S -0.20858 0.30984 -0.17889 0.00000 -0.01797
|
|
212 5PX -0.00143 0.00678 -0.01671 -0.00488 0.00667
|
|
213 5PY -0.00082 0.01671 0.01252 0.00844 0.00385
|
|
214 5PZ 0.00744 0.00795 -0.00459 0.00000 -0.02558
|
|
215 6PX -0.31309 0.63870 -0.08724 0.06064 0.10121
|
|
216 6PY -0.18076 0.08724 -0.53796 -0.10504 0.05843
|
|
217 6PZ -0.41101 -0.65430 0.37776 0.00000 0.29148
|
|
218 7PX 0.94210 -2.49037 0.93126 0.46626 0.61433
|
|
219 7PY 0.54392 -0.93126 1.41504 -0.80759 0.35468
|
|
220 7PZ -1.12540 0.93726 -0.54113 0.00000 0.08126
|
|
221 8D 0 -0.00257 0.00473 -0.00273 0.00000 -0.02950
|
|
222 8D+1 0.00567 0.00436 0.01079 0.00501 -0.00235
|
|
223 8D-1 0.00327 -0.01079 -0.01682 -0.00867 -0.00136
|
|
224 8D+2 0.01717 0.00095 -0.00281 0.02124 0.00716
|
|
225 8D-2 0.02974 0.00391 -0.00095 -0.01226 0.01240
|
|
226 9D 0 -1.49567 0.76889 -0.44392 0.00000 0.24333
|
|
227 9D+1 0.05727 0.08727 -0.81873 -0.15318 0.07600
|
|
228 9D-1 0.03306 0.81873 0.85812 0.26531 0.04388
|
|
229 9D+2 -0.18967 -0.06225 -0.15284 -0.85967 0.02643
|
|
230 9D-2 -0.32852 0.08096 0.06225 0.49633 0.04578
|
|
111 112 113 114 115
|
|
(EG)--V (EG)--V (A2U)--V (A2U)--V (EU)--V
|
|
Eigenvalues -- 1.64563 1.64563 1.66987 1.70710 1.70717
|
|
1 1 C 1S 0.00000 0.00000 -0.05440 -0.07865 0.00000
|
|
2 2S 0.00000 0.00000 0.02831 0.01551 0.00000
|
|
3 3S 0.00000 0.00000 -0.20547 -0.54700 0.00000
|
|
4 4S 0.00000 0.00000 29.72272 44.18577 0.00000
|
|
5 5S 0.00000 0.00000 9.21265 15.00881 0.00000
|
|
6 6PX 0.12608 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.12608 0.00000 0.00000 -0.17896
|
|
8 6PZ 0.00000 0.00000 -0.22108 0.12254 0.00000
|
|
9 7PX 1.46464 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 1.46464 0.00000 0.00000 -2.34812
|
|
11 7PZ 0.00000 0.00000 -1.73006 0.45408 0.00000
|
|
12 8PX 15.62083 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 15.62083 0.00000 0.00000 -13.82735
|
|
14 8PZ 0.00000 0.00000 -21.00688 4.04374 0.00000
|
|
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16 9PY 0.00000 1.24351 0.00000 0.00000 -1.62296
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17 9PZ 0.00000 0.00000 -3.69641 -1.80310 0.00000
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18 10D 0 0.00000 0.00000 -0.01001 -0.01950 0.00000
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19 10D+1 0.01654 0.00000 0.00000 0.00000 0.00000
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20 10D-1 0.00000 0.01654 0.00000 0.00000 -0.00026
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21 10D+2 0.00000 -0.00671 0.00000 0.00000 0.02329
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22 10D-2 -0.00671 0.00000 0.00000 0.00000 0.00000
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23 11D 0 0.00000 0.00000 1.18244 -0.17058 0.00000
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24 11D+1 0.40027 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.00000 0.40027 0.00000 0.00000 -1.96035
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26 11D+2 0.00000 -1.29698 0.00000 0.00000 2.03789
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27 11D-2 -1.29698 0.00000 0.00000 0.00000 0.00000
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28 12D 0 0.00000 0.00000 2.95629 0.24225 0.00000
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29 12D+1 -1.84072 0.00000 0.00000 0.00000 0.00000
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30 12D-1 0.00000 -1.84072 0.00000 0.00000 -1.35288
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31 12D+2 0.00000 -2.42361 0.00000 0.00000 2.64203
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32 12D-2 -2.42361 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.00000 0.00000 0.00447 -0.01735 0.00000
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34 13F+1 -0.03935 0.00000 0.00000 0.00000 0.00000
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35 13F-1 0.00000 -0.03935 0.00000 0.00000 -0.01026
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36 13F+2 0.00000 0.00657 0.00000 0.00000 0.04760
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37 13F-2 0.00657 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.03106 -0.04051 0.00000
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40 14F 0 0.00000 0.00000 -0.91163 -2.19582 0.00000
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41 14F+1 0.01029 0.00000 0.00000 0.00000 0.00000
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42 14F-1 0.00000 0.01029 0.00000 0.00000 0.16829
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43 14F+2 0.00000 -0.85653 0.00000 0.00000 1.35101
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44 14F-2 -0.85653 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 -0.71934 -1.64752 0.00000
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47 2 C 1S 0.00000 0.00000 0.05440 0.07865 0.00000
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48 2S 0.00000 0.00000 -0.02831 -0.01551 0.00000
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49 3S 0.00000 0.00000 0.20547 0.54700 0.00000
|
|
50 4S 0.00000 0.00000 -29.72272 -44.18577 0.00000
|
|
51 5S 0.00000 0.00000 -9.21265 -15.00881 0.00000
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52 6PX -0.12608 0.00000 0.00000 0.00000 0.00000
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53 6PY 0.00000 -0.12608 0.00000 0.00000 -0.17896
|
|
54 6PZ 0.00000 0.00000 -0.22108 0.12254 0.00000
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55 7PX -1.46464 0.00000 0.00000 0.00000 0.00000
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56 7PY 0.00000 -1.46464 0.00000 0.00000 -2.34812
|
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57 7PZ 0.00000 0.00000 -1.73006 0.45408 0.00000
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|
58 8PX -15.62083 0.00000 0.00000 0.00000 0.00000
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59 8PY 0.00000 -15.62083 0.00000 0.00000 -13.82735
|
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60 8PZ 0.00000 0.00000 -21.00688 4.04374 0.00000
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|
61 9PX -1.24351 0.00000 0.00000 0.00000 0.00000
|
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62 9PY 0.00000 -1.24351 0.00000 0.00000 -1.62296
|
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63 9PZ 0.00000 0.00000 -3.69641 -1.80310 0.00000
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64 10D 0 0.00000 0.00000 0.01001 0.01950 0.00000
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65 10D+1 0.01654 0.00000 0.00000 0.00000 0.00000
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66 10D-1 0.00000 0.01654 0.00000 0.00000 0.00026
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67 10D+2 0.00000 -0.00671 0.00000 0.00000 -0.02329
|
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68 10D-2 -0.00671 0.00000 0.00000 0.00000 0.00000
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69 11D 0 0.00000 0.00000 -1.18244 0.17058 0.00000
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70 11D+1 0.40027 0.00000 0.00000 0.00000 0.00000
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|
71 11D-1 0.00000 0.40027 0.00000 0.00000 1.96035
|
|
72 11D+2 0.00000 -1.29698 0.00000 0.00000 -2.03789
|
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73 11D-2 -1.29698 0.00000 0.00000 0.00000 0.00000
|
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74 12D 0 0.00000 0.00000 -2.95629 -0.24225 0.00000
|
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75 12D+1 -1.84072 0.00000 0.00000 0.00000 0.00000
|
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76 12D-1 0.00000 -1.84072 0.00000 0.00000 1.35288
|
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77 12D+2 0.00000 -2.42361 0.00000 0.00000 -2.64203
|
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78 12D-2 -2.42361 0.00000 0.00000 0.00000 0.00000
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79 13F 0 0.00000 0.00000 0.00447 -0.01735 0.00000
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80 13F+1 0.03935 0.00000 0.00000 0.00000 0.00000
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81 13F-1 0.00000 0.03935 0.00000 0.00000 -0.01026
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82 13F+2 0.00000 -0.00657 0.00000 0.00000 0.04760
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83 13F-2 -0.00657 0.00000 0.00000 0.00000 0.00000
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84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 13F-3 0.00000 0.00000 0.03106 -0.04051 0.00000
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86 14F 0 0.00000 0.00000 -0.91163 -2.19582 0.00000
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87 14F+1 -0.01029 0.00000 0.00000 0.00000 0.00000
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|
88 14F-1 0.00000 -0.01029 0.00000 0.00000 0.16829
|
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89 14F+2 0.00000 0.85653 0.00000 0.00000 1.35101
|
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90 14F-2 0.85653 0.00000 0.00000 0.00000 0.00000
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91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
92 14F-3 0.00000 0.00000 -0.71934 -1.64752 0.00000
|
|
93 3 H 1S 0.00000 0.03700 -0.02589 -0.03962 -0.02052
|
|
94 2S 0.00000 -4.00538 -1.65646 -6.85201 6.57403
|
|
95 3S 0.00000 -13.25108 2.54302 -9.91258 15.71780
|
|
96 4S 0.00000 -0.93960 0.98712 -0.18953 1.66097
|
|
97 5PX 0.03103 0.00000 0.00000 0.00000 0.00000
|
|
98 5PY 0.00000 0.02387 0.00072 -0.02389 -0.02776
|
|
99 5PZ 0.00000 -0.00807 -0.04128 0.01605 0.00842
|
|
100 6PX -0.52028 0.00000 0.00000 0.00000 0.00000
|
|
101 6PY 0.00000 0.45179 0.00756 1.57120 -1.31525
|
|
102 6PZ 0.00000 0.58506 0.78347 0.13139 -0.71833
|
|
103 7PX 0.15895 0.00000 0.00000 0.00000 0.00000
|
|
104 7PY 0.00000 1.93079 -0.65936 1.85488 -2.25519
|
|
105 7PZ 0.00000 2.87870 0.55228 0.22285 -1.13612
|
|
106 8D 0 0.00000 0.00724 0.00217 0.03164 -0.03658
|
|
107 8D+1 -0.01287 0.00000 0.00000 0.00000 0.00000
|
|
108 8D-1 0.00000 -0.01149 0.00879 -0.03649 0.03526
|
|
109 8D+2 0.00000 0.02362 0.00031 0.04113 -0.06199
|
|
110 8D-2 -0.02199 0.00000 0.00000 0.00000 0.00000
|
|
111 9D 0 0.00000 -0.32047 -0.12624 -0.03044 0.29669
|
|
112 9D+1 0.39172 0.00000 0.00000 0.00000 0.00000
|
|
113 9D-1 0.00000 -0.42332 -0.23842 0.43757 -0.40702
|
|
114 9D+2 0.00000 -0.25960 -0.10092 -0.32063 0.24853
|
|
115 9D-2 0.38176 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S -0.03204 -0.01850 -0.02589 -0.03962 0.01026
|
|
117 2S 3.46876 2.00269 -1.65646 -6.85201 -3.28702
|
|
118 3S 11.47577 6.62554 2.54302 -9.91258 -7.85890
|
|
119 4S 0.81372 0.46980 0.98712 -0.18953 -0.83048
|
|
120 5PX 0.02566 -0.00310 -0.00062 0.02069 -0.00018
|
|
121 5PY -0.00310 0.02924 -0.00036 0.01194 -0.02745
|
|
122 5PZ 0.00699 0.00404 -0.04128 0.01605 -0.00421
|
|
123 6PX 0.20877 0.42092 -0.00655 -1.36070 -0.69702
|
|
124 6PY 0.42092 -0.27726 -0.00378 -0.78560 -0.10797
|
|
125 6PZ -0.50667 -0.29253 0.78347 0.13139 0.35917
|
|
126 7PX 1.48783 0.76723 0.57103 -1.60637 -1.13018
|
|
127 7PY 0.76723 0.60191 0.32968 -0.92744 -0.29766
|
|
128 7PZ -2.49303 -1.43935 0.55228 0.22285 0.56806
|
|
129 8D 0 -0.00627 -0.00362 0.00217 0.03164 0.01829
|
|
130 8D+1 -0.01184 0.00060 -0.00761 0.03160 0.00816
|
|
131 8D-1 0.00060 -0.01253 -0.00440 0.01824 0.02113
|
|
132 8D+2 0.01975 -0.01059 -0.00015 -0.02057 0.00042
|
|
133 8D-2 0.01221 0.01975 -0.00027 -0.03562 -0.03603
|
|
134 9D 0 0.27753 0.16023 -0.12624 -0.03044 -0.14835
|
|
135 9D+1 -0.21956 -0.35292 0.20647 -0.37895 -0.00532
|
|
136 9D-1 -0.35292 0.18796 0.11921 -0.21879 -0.39781
|
|
137 9D+2 -0.27772 0.22142 0.05046 0.16032 -0.07088
|
|
138 9D-2 -0.09926 -0.27772 0.08740 0.27767 0.18441
|
|
139 5 H 1S 0.03204 -0.01850 -0.02589 -0.03962 0.01026
|
|
140 2S -3.46876 2.00269 -1.65646 -6.85201 -3.28702
|
|
141 3S -11.47577 6.62554 2.54302 -9.91258 -7.85890
|
|
142 4S -0.81372 0.46980 0.98712 -0.18953 -0.83048
|
|
143 5PX 0.02566 0.00310 0.00062 -0.02069 0.00018
|
|
144 5PY 0.00310 0.02924 -0.00036 0.01194 -0.02745
|
|
145 5PZ -0.00699 0.00404 -0.04128 0.01605 -0.00421
|
|
146 6PX 0.20877 -0.42092 0.00655 1.36070 0.69702
|
|
147 6PY -0.42092 -0.27726 -0.00378 -0.78560 -0.10797
|
|
148 6PZ 0.50667 -0.29253 0.78347 0.13139 0.35917
|
|
149 7PX 1.48783 -0.76723 -0.57103 1.60637 1.13018
|
|
150 7PY -0.76723 0.60191 0.32968 -0.92744 -0.29766
|
|
151 7PZ 2.49303 -1.43935 0.55228 0.22285 0.56806
|
|
152 8D 0 0.00627 -0.00362 0.00217 0.03164 0.01829
|
|
153 8D+1 -0.01184 -0.00060 0.00761 -0.03160 -0.00816
|
|
154 8D-1 -0.00060 -0.01253 -0.00440 0.01824 0.02113
|
|
155 8D+2 -0.01975 -0.01059 -0.00015 -0.02057 0.00042
|
|
156 8D-2 0.01221 -0.01975 0.00027 0.03562 0.03603
|
|
157 9D 0 -0.27753 0.16023 -0.12624 -0.03044 -0.14835
|
|
158 9D+1 -0.21956 0.35292 -0.20647 0.37895 0.00532
|
|
159 9D-1 0.35292 0.18796 0.11921 -0.21879 -0.39781
|
|
160 9D+2 0.27772 0.22142 0.05046 0.16032 -0.07088
|
|
161 9D-2 -0.09926 0.27772 -0.08740 -0.27767 -0.18441
|
|
162 6 H 1S 0.00000 0.03700 0.02589 0.03962 0.02052
|
|
163 2S 0.00000 -4.00538 1.65646 6.85201 -6.57403
|
|
164 3S 0.00000 -13.25108 -2.54302 9.91258 -15.71780
|
|
165 4S 0.00000 -0.93960 -0.98712 0.18953 -1.66097
|
|
166 5PX -0.03103 0.00000 0.00000 0.00000 0.00000
|
|
167 5PY 0.00000 -0.02387 0.00072 -0.02389 -0.02776
|
|
168 5PZ 0.00000 0.00807 -0.04128 0.01605 0.00842
|
|
169 6PX 0.52028 0.00000 0.00000 0.00000 0.00000
|
|
170 6PY 0.00000 -0.45179 0.00756 1.57120 -1.31525
|
|
171 6PZ 0.00000 -0.58506 0.78347 0.13139 -0.71833
|
|
172 7PX -0.15895 0.00000 0.00000 0.00000 0.00000
|
|
173 7PY 0.00000 -1.93079 -0.65936 1.85488 -2.25519
|
|
174 7PZ 0.00000 -2.87870 0.55228 0.22285 -1.13612
|
|
175 8D 0 0.00000 0.00724 -0.00217 -0.03164 0.03658
|
|
176 8D+1 -0.01287 0.00000 0.00000 0.00000 0.00000
|
|
177 8D-1 0.00000 -0.01149 -0.00879 0.03649 -0.03526
|
|
178 8D+2 0.00000 0.02362 -0.00031 -0.04113 0.06199
|
|
179 8D-2 -0.02199 0.00000 0.00000 0.00000 0.00000
|
|
180 9D 0 0.00000 -0.32047 0.12624 0.03044 -0.29669
|
|
181 9D+1 0.39172 0.00000 0.00000 0.00000 0.00000
|
|
182 9D-1 0.00000 -0.42332 0.23842 -0.43757 0.40702
|
|
183 9D+2 0.00000 -0.25960 0.10092 0.32063 -0.24853
|
|
184 9D-2 0.38176 0.00000 0.00000 0.00000 0.00000
|
|
185 7 H 1S 0.03204 -0.01850 0.02589 0.03962 -0.01026
|
|
186 2S -3.46876 2.00269 1.65646 6.85201 3.28702
|
|
187 3S -11.47577 6.62554 -2.54302 9.91258 7.85890
|
|
188 4S -0.81372 0.46980 -0.98712 0.18953 0.83048
|
|
189 5PX -0.02566 -0.00310 0.00062 -0.02069 0.00018
|
|
190 5PY -0.00310 -0.02924 -0.00036 0.01194 -0.02745
|
|
191 5PZ 0.00699 -0.00404 -0.04128 0.01605 -0.00421
|
|
192 6PX -0.20877 0.42092 0.00655 1.36070 0.69702
|
|
193 6PY 0.42092 0.27726 -0.00378 -0.78560 -0.10797
|
|
194 6PZ -0.50667 0.29253 0.78347 0.13139 0.35917
|
|
195 7PX -1.48783 0.76723 -0.57103 1.60637 1.13018
|
|
196 7PY 0.76723 -0.60191 0.32968 -0.92744 -0.29766
|
|
197 7PZ -2.49303 1.43935 0.55228 0.22285 0.56806
|
|
198 8D 0 0.00627 -0.00362 -0.00217 -0.03164 -0.01829
|
|
199 8D+1 -0.01184 -0.00060 -0.00761 0.03160 0.00816
|
|
200 8D-1 -0.00060 -0.01253 0.00440 -0.01824 -0.02113
|
|
201 8D+2 -0.01975 -0.01059 0.00015 0.02057 -0.00042
|
|
202 8D-2 0.01221 -0.01975 -0.00027 -0.03562 -0.03603
|
|
203 9D 0 -0.27753 0.16023 0.12624 0.03044 0.14835
|
|
204 9D+1 -0.21956 0.35292 0.20647 -0.37895 -0.00532
|
|
205 9D-1 0.35292 0.18796 -0.11921 0.21879 0.39781
|
|
206 9D+2 0.27772 0.22142 -0.05046 -0.16032 0.07088
|
|
207 9D-2 -0.09926 0.27772 0.08740 0.27767 0.18441
|
|
208 8 H 1S -0.03204 -0.01850 0.02589 0.03962 -0.01026
|
|
209 2S 3.46876 2.00269 1.65646 6.85201 3.28702
|
|
210 3S 11.47577 6.62554 -2.54302 9.91258 7.85890
|
|
211 4S 0.81372 0.46980 -0.98712 0.18953 0.83048
|
|
212 5PX -0.02566 0.00310 -0.00062 0.02069 -0.00018
|
|
213 5PY 0.00310 -0.02924 -0.00036 0.01194 -0.02745
|
|
214 5PZ -0.00699 -0.00404 -0.04128 0.01605 -0.00421
|
|
215 6PX -0.20877 -0.42092 -0.00655 -1.36070 -0.69702
|
|
216 6PY -0.42092 0.27726 -0.00378 -0.78560 -0.10797
|
|
217 6PZ 0.50667 0.29253 0.78347 0.13139 0.35917
|
|
218 7PX -1.48783 -0.76723 0.57103 -1.60637 -1.13018
|
|
219 7PY -0.76723 -0.60191 0.32968 -0.92744 -0.29766
|
|
220 7PZ 2.49303 1.43935 0.55228 0.22285 0.56806
|
|
221 8D 0 -0.00627 -0.00362 -0.00217 -0.03164 -0.01829
|
|
222 8D+1 -0.01184 0.00060 0.00761 -0.03160 -0.00816
|
|
223 8D-1 0.00060 -0.01253 0.00440 -0.01824 -0.02113
|
|
224 8D+2 0.01975 -0.01059 0.00015 0.02057 -0.00042
|
|
225 8D-2 0.01221 0.01975 0.00027 0.03562 0.03603
|
|
226 9D 0 0.27753 0.16023 0.12624 0.03044 0.14835
|
|
227 9D+1 -0.21956 -0.35292 -0.20647 0.37895 0.00532
|
|
228 9D-1 -0.35292 0.18796 -0.11921 0.21879 0.39781
|
|
229 9D+2 -0.27772 0.22142 -0.05046 -0.16032 0.07088
|
|
230 9D-2 -0.09926 -0.27772 -0.08740 -0.27767 -0.18441
|
|
116 117 118 119 120
|
|
(EU)--V (A2G)--V (A1G)--V (EU)--V (EU)--V
|
|
Eigenvalues -- 1.70717 1.71550 1.73956 1.80289 1.80289
|
|
1 1 C 1S 0.00000 0.00000 -0.07865 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.00745 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.57623 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 25.74315 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 4.10457 0.00000 0.00000
|
|
6 6PX 0.17896 0.00000 0.00000 -0.01875 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.01875
|
|
8 6PZ 0.00000 0.00000 -0.01881 0.00000 0.00000
|
|
9 7PX 2.34812 0.00000 0.00000 -0.79681 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.79681
|
|
11 7PZ 0.00000 0.00000 2.63526 0.00000 0.00000
|
|
12 8PX 13.82735 0.00000 0.00000 -1.06893 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 1.06893
|
|
14 8PZ 0.00000 0.00000 2.44862 0.00000 0.00000
|
|
15 9PX 1.62296 0.00000 0.00000 -0.37388 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.37388
|
|
17 9PZ 0.00000 0.00000 0.03207 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.06333 0.00000 0.00000
|
|
19 10D+1 0.00026 0.00000 0.00000 0.01963 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.01963
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00030
|
|
22 10D-2 -0.02329 0.00000 0.00000 -0.00030 0.00000
|
|
23 11D 0 0.00000 0.00000 -1.43730 0.00000 0.00000
|
|
24 11D+1 1.96035 0.00000 0.00000 0.21450 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.21450
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.22405
|
|
27 11D-2 -2.03789 0.00000 0.00000 0.22405 0.00000
|
|
28 12D 0 0.00000 0.00000 -2.27422 0.00000 0.00000
|
|
29 12D+1 1.35288 0.00000 0.00000 1.61359 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 -1.61359
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 1.67160
|
|
32 12D-2 -2.64203 0.00000 0.00000 -1.67160 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.03390 0.00000 0.00000
|
|
34 13F+1 0.01026 0.00000 0.00000 0.09122 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 -0.09122
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00287
|
|
37 13F-2 -0.04760 0.00000 0.00000 -0.00287 0.00000
|
|
38 13F+3 0.00000 0.05516 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.20117 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 -2.41411 0.00000 0.00000
|
|
41 14F+1 -0.16829 0.00000 0.00000 -1.09343 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 1.09343
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.41084
|
|
44 14F-2 -1.35101 0.00000 0.00000 -0.41084 0.00000
|
|
45 14F+3 0.00000 -0.46693 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.20875 0.00000 0.00000
|
|
47 2 C 1S 0.00000 0.00000 -0.07865 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 -0.00745 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 -0.57623 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 25.74315 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 4.10457 0.00000 0.00000
|
|
52 6PX 0.17896 0.00000 0.00000 -0.01875 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.01875
|
|
54 6PZ 0.00000 0.00000 0.01881 0.00000 0.00000
|
|
55 7PX 2.34812 0.00000 0.00000 -0.79681 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.79681
|
|
57 7PZ 0.00000 0.00000 -2.63526 0.00000 0.00000
|
|
58 8PX 13.82735 0.00000 0.00000 -1.06893 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 1.06893
|
|
60 8PZ 0.00000 0.00000 -2.44862 0.00000 0.00000
|
|
61 9PX 1.62296 0.00000 0.00000 -0.37388 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.37388
|
|
63 9PZ 0.00000 0.00000 -0.03207 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 -0.06333 0.00000 0.00000
|
|
65 10D+1 -0.00026 0.00000 0.00000 -0.01963 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.01963
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 -0.00030
|
|
68 10D-2 0.02329 0.00000 0.00000 0.00030 0.00000
|
|
69 11D 0 0.00000 0.00000 -1.43730 0.00000 0.00000
|
|
70 11D+1 -1.96035 0.00000 0.00000 -0.21450 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.21450
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.22405
|
|
73 11D-2 2.03789 0.00000 0.00000 -0.22405 0.00000
|
|
74 12D 0 0.00000 0.00000 -2.27422 0.00000 0.00000
|
|
75 12D+1 -1.35288 0.00000 0.00000 -1.61359 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 1.61359
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 -1.67160
|
|
78 12D-2 2.64203 0.00000 0.00000 1.67160 0.00000
|
|
79 13F 0 0.00000 0.00000 0.03390 0.00000 0.00000
|
|
80 13F+1 0.01026 0.00000 0.00000 0.09122 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 -0.09122
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00287
|
|
83 13F-2 -0.04760 0.00000 0.00000 -0.00287 0.00000
|
|
84 13F+3 0.00000 -0.05516 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.20117 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 2.41411 0.00000 0.00000
|
|
87 14F+1 -0.16829 0.00000 0.00000 -1.09343 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 1.09343
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.41084
|
|
90 14F-2 -1.35101 0.00000 0.00000 -0.41084 0.00000
|
|
91 14F+3 0.00000 0.46693 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 -0.20875 0.00000 0.00000
|
|
93 3 H 1S 0.00000 0.00000 -0.03110 0.00000 -0.08833
|
|
94 2S 0.00000 0.00000 -5.20247 0.00000 0.09823
|
|
95 3S 0.00000 0.00000 -6.78815 0.00000 -1.53261
|
|
96 4S 0.00000 0.00000 -0.30614 0.00000 -0.53346
|
|
97 5PX 0.02734 -0.02346 0.00000 -0.01503 0.00000
|
|
98 5PY 0.00000 0.00000 -0.00005 0.00000 -0.02783
|
|
99 5PZ 0.00000 0.00000 0.00258 0.00000 -0.03729
|
|
100 6PX -0.29446 0.63620 0.00000 0.38259 0.00000
|
|
101 6PY 0.00000 0.00000 1.83289 0.00000 0.86042
|
|
102 6PZ 0.00000 0.00000 0.57106 0.00000 0.84880
|
|
103 7PX -0.35485 1.28381 0.00000 0.58866 0.00000
|
|
104 7PY 0.00000 0.00000 0.59054 0.00000 0.58592
|
|
105 7PZ 0.00000 0.00000 1.28853 0.00000 2.13092
|
|
106 8D 0 0.00000 0.00000 0.04196 0.00000 0.02443
|
|
107 8D+1 -0.01642 -0.00194 0.00000 0.00996 0.00000
|
|
108 8D-1 0.00000 0.00000 -0.05534 0.00000 -0.01494
|
|
109 8D+2 0.00000 0.00000 0.08390 0.00000 0.02358
|
|
110 8D-2 -0.02122 0.01867 0.00000 -0.01176 0.00000
|
|
111 9D 0 0.00000 0.00000 0.42787 0.00000 -0.73382
|
|
112 9D+1 0.39474 -0.12431 0.00000 0.26691 0.00000
|
|
113 9D-1 0.00000 0.00000 -0.41047 0.00000 -0.70680
|
|
114 9D+2 0.00000 0.00000 -0.66952 0.00000 0.18584
|
|
115 9D-2 0.17735 -1.02033 0.00000 -0.22951 0.00000
|
|
116 4 H 1S -0.01777 0.00000 -0.03110 -0.07649 0.04416
|
|
117 2S 5.69328 0.00000 -5.20247 0.08507 -0.04912
|
|
118 3S 13.61201 0.00000 -6.78815 -1.32728 0.76631
|
|
119 4S 1.43844 0.00000 -0.30614 -0.46199 0.26673
|
|
120 5PX 0.02765 0.01173 0.00004 0.01711 -0.01856
|
|
121 5PY 0.00018 -0.02031 0.00003 0.01856 0.00432
|
|
122 5PZ 0.00729 0.00000 0.00258 -0.03229 0.01864
|
|
123 6PX 0.91282 -0.31810 -1.58733 -0.54967 0.53824
|
|
124 6PY 0.69702 0.55097 -0.91644 -0.53824 -0.07183
|
|
125 6PZ -0.62210 0.00000 0.57106 0.73508 -0.42440
|
|
126 7PX 1.60268 -0.64191 -0.51143 -0.29227 0.50861
|
|
127 7PY 1.13018 1.11181 -0.29527 -0.50861 -0.29501
|
|
128 7PZ -0.98391 0.00000 1.28853 1.84543 -1.06546
|
|
129 8D 0 -0.03168 0.00000 0.04196 0.02116 -0.01222
|
|
130 8D+1 -0.03055 0.00097 0.04793 0.01369 -0.00216
|
|
131 8D-1 -0.00816 -0.00168 0.02767 0.00216 -0.01120
|
|
132 8D+2 0.03603 0.01617 -0.04195 -0.00512 0.01472
|
|
133 8D-2 0.04119 -0.00934 -0.07266 -0.02063 0.00512
|
|
134 9D 0 0.25694 0.00000 0.42787 -0.63551 0.36691
|
|
135 9D+1 0.40395 0.06216 0.35548 0.59683 -0.19048
|
|
136 9D-1 0.00532 -0.10766 0.20524 0.19048 -0.37688
|
|
137 9D+2 -0.18441 -0.88363 0.33476 0.01891 0.21860
|
|
138 9D-2 -0.14206 0.51016 0.57982 -0.19676 -0.01891
|
|
139 5 H 1S 0.01777 0.00000 -0.03110 0.07649 0.04416
|
|
140 2S -5.69328 0.00000 -5.20247 -0.08507 -0.04912
|
|
141 3S -13.61201 0.00000 -6.78815 1.32728 0.76631
|
|
142 4S -1.43844 0.00000 -0.30614 0.46199 0.26673
|
|
143 5PX 0.02765 0.01173 -0.00004 0.01711 0.01856
|
|
144 5PY -0.00018 0.02031 0.00003 -0.01856 0.00432
|
|
145 5PZ -0.00729 0.00000 0.00258 0.03229 0.01864
|
|
146 6PX 0.91282 -0.31810 1.58733 -0.54967 -0.53824
|
|
147 6PY -0.69702 -0.55097 -0.91644 0.53824 -0.07183
|
|
148 6PZ 0.62210 0.00000 0.57106 -0.73508 -0.42440
|
|
149 7PX 1.60268 -0.64191 0.51143 -0.29227 -0.50861
|
|
150 7PY -1.13018 -1.11181 -0.29527 0.50861 -0.29501
|
|
151 7PZ 0.98391 0.00000 1.28853 -1.84543 -1.06546
|
|
152 8D 0 0.03168 0.00000 0.04196 -0.02116 -0.01222
|
|
153 8D+1 -0.03055 0.00097 -0.04793 0.01369 0.00216
|
|
154 8D-1 0.00816 0.00168 0.02767 -0.00216 -0.01120
|
|
155 8D+2 -0.03603 -0.01617 -0.04195 0.00512 0.01472
|
|
156 8D-2 0.04119 -0.00934 0.07266 -0.02063 -0.00512
|
|
157 9D 0 -0.25694 0.00000 0.42787 0.63551 0.36691
|
|
158 9D+1 0.40395 0.06216 -0.35548 0.59683 0.19048
|
|
159 9D-1 -0.00532 0.10766 0.20524 -0.19048 -0.37688
|
|
160 9D+2 0.18441 0.88363 0.33476 -0.01891 0.21860
|
|
161 9D-2 -0.14206 0.51016 -0.57982 -0.19676 0.01891
|
|
162 6 H 1S 0.00000 0.00000 -0.03110 0.00000 0.08833
|
|
163 2S 0.00000 0.00000 -5.20247 0.00000 -0.09823
|
|
164 3S 0.00000 0.00000 -6.78815 0.00000 1.53261
|
|
165 4S 0.00000 0.00000 -0.30614 0.00000 0.53346
|
|
166 5PX 0.02734 0.02346 0.00000 -0.01503 0.00000
|
|
167 5PY 0.00000 0.00000 0.00005 0.00000 -0.02783
|
|
168 5PZ 0.00000 0.00000 -0.00258 0.00000 -0.03729
|
|
169 6PX -0.29446 -0.63620 0.00000 0.38259 0.00000
|
|
170 6PY 0.00000 0.00000 -1.83289 0.00000 0.86042
|
|
171 6PZ 0.00000 0.00000 -0.57106 0.00000 0.84880
|
|
172 7PX -0.35485 -1.28381 0.00000 0.58866 0.00000
|
|
173 7PY 0.00000 0.00000 -0.59054 0.00000 0.58592
|
|
174 7PZ 0.00000 0.00000 -1.28853 0.00000 2.13092
|
|
175 8D 0 0.00000 0.00000 0.04196 0.00000 -0.02443
|
|
176 8D+1 0.01642 -0.00194 0.00000 -0.00996 0.00000
|
|
177 8D-1 0.00000 0.00000 -0.05534 0.00000 0.01494
|
|
178 8D+2 0.00000 0.00000 0.08390 0.00000 -0.02358
|
|
179 8D-2 0.02122 0.01867 0.00000 0.01176 0.00000
|
|
180 9D 0 0.00000 0.00000 0.42787 0.00000 0.73382
|
|
181 9D+1 -0.39474 -0.12431 0.00000 -0.26691 0.00000
|
|
182 9D-1 0.00000 0.00000 -0.41047 0.00000 0.70680
|
|
183 9D+2 0.00000 0.00000 -0.66952 0.00000 -0.18584
|
|
184 9D-2 -0.17735 -1.02033 0.00000 0.22951 0.00000
|
|
185 7 H 1S -0.01777 0.00000 -0.03110 -0.07649 -0.04416
|
|
186 2S 5.69328 0.00000 -5.20247 0.08507 0.04912
|
|
187 3S 13.61201 0.00000 -6.78815 -1.32728 -0.76631
|
|
188 4S 1.43844 0.00000 -0.30614 -0.46199 -0.26673
|
|
189 5PX 0.02765 -0.01173 0.00004 0.01711 0.01856
|
|
190 5PY -0.00018 -0.02031 -0.00003 -0.01856 0.00432
|
|
191 5PZ -0.00729 0.00000 -0.00258 0.03229 0.01864
|
|
192 6PX 0.91282 0.31810 -1.58733 -0.54967 -0.53824
|
|
193 6PY -0.69702 0.55097 0.91644 0.53824 -0.07183
|
|
194 6PZ 0.62210 0.00000 -0.57106 -0.73508 -0.42440
|
|
195 7PX 1.60268 0.64191 -0.51143 -0.29227 -0.50861
|
|
196 7PY -1.13018 1.11181 0.29527 0.50861 -0.29501
|
|
197 7PZ 0.98391 0.00000 -1.28853 -1.84543 -1.06546
|
|
198 8D 0 -0.03168 0.00000 0.04196 0.02116 0.01222
|
|
199 8D+1 0.03055 0.00097 -0.04793 -0.01369 -0.00216
|
|
200 8D-1 -0.00816 0.00168 0.02767 0.00216 0.01120
|
|
201 8D+2 0.03603 -0.01617 -0.04195 -0.00512 -0.01472
|
|
202 8D-2 -0.04119 -0.00934 0.07266 0.02063 0.00512
|
|
203 9D 0 0.25694 0.00000 0.42787 -0.63551 -0.36691
|
|
204 9D+1 -0.40395 0.06216 -0.35548 -0.59683 -0.19048
|
|
205 9D-1 0.00532 0.10766 0.20524 0.19048 0.37688
|
|
206 9D+2 -0.18441 0.88363 0.33476 0.01891 -0.21860
|
|
207 9D-2 0.14206 0.51016 -0.57982 0.19676 -0.01891
|
|
208 8 H 1S 0.01777 0.00000 -0.03110 0.07649 -0.04416
|
|
209 2S -5.69328 0.00000 -5.20247 -0.08507 0.04912
|
|
210 3S -13.61201 0.00000 -6.78815 1.32728 -0.76631
|
|
211 4S -1.43844 0.00000 -0.30614 0.46199 -0.26673
|
|
212 5PX 0.02765 -0.01173 -0.00004 0.01711 -0.01856
|
|
213 5PY 0.00018 0.02031 -0.00003 0.01856 0.00432
|
|
214 5PZ 0.00729 0.00000 -0.00258 -0.03229 0.01864
|
|
215 6PX 0.91282 0.31810 1.58733 -0.54967 0.53824
|
|
216 6PY 0.69702 -0.55097 0.91644 -0.53824 -0.07183
|
|
217 6PZ -0.62210 0.00000 -0.57106 0.73508 -0.42440
|
|
218 7PX 1.60268 0.64191 0.51143 -0.29227 0.50861
|
|
219 7PY 1.13018 -1.11181 0.29527 -0.50861 -0.29501
|
|
220 7PZ -0.98391 0.00000 -1.28853 1.84543 -1.06546
|
|
221 8D 0 0.03168 0.00000 0.04196 -0.02116 0.01222
|
|
222 8D+1 0.03055 0.00097 0.04793 -0.01369 0.00216
|
|
223 8D-1 0.00816 -0.00168 0.02767 -0.00216 0.01120
|
|
224 8D+2 -0.03603 0.01617 -0.04195 0.00512 -0.01472
|
|
225 8D-2 -0.04119 -0.00934 -0.07266 0.02063 -0.00512
|
|
226 9D 0 -0.25694 0.00000 0.42787 0.63551 -0.36691
|
|
227 9D+1 -0.40395 0.06216 0.35548 -0.59683 0.19048
|
|
228 9D-1 -0.00532 -0.10766 0.20524 -0.19048 0.37688
|
|
229 9D+2 0.18441 -0.88363 0.33476 -0.01891 -0.21860
|
|
230 9D-2 0.14206 0.51016 0.57982 0.19676 0.01891
|
|
121 122 123 124 125
|
|
(A2U)--V (A1G)--V (EG)--V (EG)--V (EU)--V
|
|
Eigenvalues -- 1.83727 1.85959 1.86196 1.86196 1.92758
|
|
1 1 C 1S -0.02620 -0.05159 0.00000 0.00000 0.00000
|
|
2 2S 0.01018 0.11649 0.00000 0.00000 0.00000
|
|
3 3S -0.24162 -0.28117 0.00000 0.00000 0.00000
|
|
4 4S 19.26181 21.73764 0.00000 0.00000 0.00000
|
|
5 5S 4.35326 2.11381 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 -0.11412 0.07748
|
|
7 6PY 0.00000 0.00000 0.11412 0.00000 0.00000
|
|
8 6PZ -0.01331 0.11079 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 -0.98637 2.61972
|
|
10 7PY 0.00000 0.00000 0.98637 0.00000 0.00000
|
|
11 7PZ 0.84598 2.92014 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 1.83915 -0.62347
|
|
13 8PY 0.00000 0.00000 -1.83915 0.00000 0.00000
|
|
14 8PZ -12.36010 2.42801 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 -0.41563 -0.30564
|
|
16 9PY 0.00000 0.00000 0.41563 0.00000 0.00000
|
|
17 9PZ -1.11738 0.20733 0.00000 0.00000 0.00000
|
|
18 10D 0 -0.03867 0.01233 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.03773 0.01175
|
|
20 10D-1 0.00000 0.00000 0.03773 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.00833 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00833 0.00885
|
|
23 11D 0 1.66447 -0.33392 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 2.48761 -0.71118
|
|
25 11D-1 0.00000 0.00000 -2.48761 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 1.84145 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 -1.84145 0.02667
|
|
28 12D 0 3.88361 1.53971 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 -1.01545 -0.51391
|
|
30 12D-1 0.00000 0.00000 1.01545 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 1.36552 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 -1.36552 0.61316
|
|
33 13F 0 -0.19689 -0.00821 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.01250 0.06987
|
|
35 13F-1 0.00000 0.00000 -0.01250 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.04372 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 -0.04372 0.04524
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00755 0.03385 0.00000 0.00000 0.00000
|
|
40 14F 0 1.51765 -1.37142 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 -2.30793 -1.74998
|
|
42 14F-1 0.00000 0.00000 2.30793 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.38602 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 -0.38602 -1.10472
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -1.22255 -2.83202 0.00000 0.00000 0.00000
|
|
47 2 C 1S 0.02620 -0.05159 0.00000 0.00000 0.00000
|
|
48 2S -0.01018 0.11649 0.00000 0.00000 0.00000
|
|
49 3S 0.24162 -0.28117 0.00000 0.00000 0.00000
|
|
50 4S -19.26181 21.73764 0.00000 0.00000 0.00000
|
|
51 5S -4.35326 2.11381 0.00000 0.00000 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 0.11412 0.07748
|
|
53 6PY 0.00000 0.00000 -0.11412 0.00000 0.00000
|
|
54 6PZ -0.01331 -0.11079 0.00000 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 0.98637 2.61972
|
|
56 7PY 0.00000 0.00000 -0.98637 0.00000 0.00000
|
|
57 7PZ 0.84598 -2.92014 0.00000 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 -1.83915 -0.62347
|
|
59 8PY 0.00000 0.00000 1.83915 0.00000 0.00000
|
|
60 8PZ -12.36010 -2.42801 0.00000 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 0.41563 -0.30564
|
|
62 9PY 0.00000 0.00000 -0.41563 0.00000 0.00000
|
|
63 9PZ -1.11738 -0.20733 0.00000 0.00000 0.00000
|
|
64 10D 0 0.03867 0.01233 0.00000 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 -0.03773 -0.01175
|
|
66 10D-1 0.00000 0.00000 0.03773 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 -0.00833 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00833 -0.00885
|
|
69 11D 0 -1.66447 -0.33392 0.00000 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 2.48761 0.71118
|
|
71 11D-1 0.00000 0.00000 -2.48761 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 1.84145 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 -1.84145 -0.02667
|
|
74 12D 0 -3.88361 1.53971 0.00000 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 -1.01545 0.51391
|
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76 12D-1 0.00000 0.00000 1.01545 0.00000 0.00000
|
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77 12D+2 0.00000 0.00000 1.36552 0.00000 0.00000
|
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78 12D-2 0.00000 0.00000 0.00000 -1.36552 -0.61316
|
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79 13F 0 -0.19689 0.00821 0.00000 0.00000 0.00000
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80 13F+1 0.00000 0.00000 0.00000 -0.01250 0.06987
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81 13F-1 0.00000 0.00000 0.01250 0.00000 0.00000
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82 13F+2 0.00000 0.00000 -0.04372 0.00000 0.00000
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83 13F-2 0.00000 0.00000 0.00000 0.04372 0.04524
|
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84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 13F-3 0.00755 -0.03385 0.00000 0.00000 0.00000
|
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86 14F 0 1.51765 1.37142 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 2.30793 -1.74998
|
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88 14F-1 0.00000 0.00000 -2.30793 0.00000 0.00000
|
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89 14F+2 0.00000 0.00000 -0.38602 0.00000 0.00000
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90 14F-2 0.00000 0.00000 0.00000 0.38602 -1.10472
|
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91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
92 14F-3 -1.22255 2.83202 0.00000 0.00000 0.00000
|
|
93 3 H 1S 0.02169 -0.01176 -0.08866 0.00000 0.00000
|
|
94 2S -1.01720 -5.48521 3.49023 0.00000 0.00000
|
|
95 3S 3.04438 -4.62090 -2.40677 0.00000 0.00000
|
|
96 4S 0.21265 -0.19621 -0.62328 0.00000 0.00000
|
|
97 5PX 0.00000 0.00000 0.00000 -0.01328 -0.00662
|
|
98 5PY 0.00964 -0.02174 -0.08713 0.00000 0.00000
|
|
99 5PZ -0.01176 -0.01302 0.00872 0.00000 0.00000
|
|
100 6PX 0.00000 0.00000 0.00000 0.39509 0.36692
|
|
101 6PY 0.39582 1.27611 0.73107 0.00000 0.00000
|
|
102 6PZ 0.28399 0.82278 -1.06884 0.00000 0.00000
|
|
103 7PX 0.00000 0.00000 0.00000 0.80084 0.07974
|
|
104 7PY 0.06583 1.70888 1.78343 0.00000 0.00000
|
|
105 7PZ -1.38317 -0.09655 -0.39315 0.00000 0.00000
|
|
106 8D 0 0.00019 0.01593 -0.01626 0.00000 0.00000
|
|
107 8D+1 0.00000 0.00000 0.00000 0.01323 -0.00454
|
|
108 8D-1 -0.01747 -0.01766 -0.00028 0.00000 0.00000
|
|
109 8D+2 0.02302 0.01324 0.00665 0.00000 0.00000
|
|
110 8D-2 0.00000 0.00000 0.00000 -0.02729 -0.00142
|
|
111 9D 0 -0.03446 -0.17181 0.01559 0.00000 0.00000
|
|
112 9D+1 0.00000 0.00000 0.00000 0.00393 0.83811
|
|
113 9D-1 0.59567 0.03962 -0.04605 0.00000 0.00000
|
|
114 9D+2 0.83519 0.56343 0.83430 0.00000 0.00000
|
|
115 9D-2 0.00000 0.00000 0.00000 -0.29370 -0.19705
|
|
116 4 H 1S 0.02169 -0.01176 0.04433 -0.07678 -0.00072
|
|
117 2S -1.01720 -5.48521 -1.74512 3.02263 1.17117
|
|
118 3S 3.04438 -4.62090 1.20338 -2.08432 1.48608
|
|
119 4S 0.21265 -0.19621 0.31164 -0.53977 -0.12162
|
|
120 5PX -0.00835 0.01883 -0.04348 0.06203 -0.02258
|
|
121 5PY -0.00482 0.01087 -0.01182 0.04348 -0.00922
|
|
122 5PZ -0.01176 -0.01302 -0.00436 0.00755 0.02164
|
|
123 6PX -0.34279 -1.10515 0.48764 -0.44953 0.89369
|
|
124 6PY -0.19791 -0.63806 -0.11355 -0.48764 0.30413
|
|
125 6PZ 0.28399 0.82278 0.53442 -0.92565 -1.08567
|
|
126 7PX -0.05701 -1.47993 1.11902 -1.13736 1.16479
|
|
127 7PY -0.03292 -0.85444 -0.15477 -1.11902 0.62646
|
|
128 7PZ -1.38317 -0.09655 0.19658 -0.34048 -0.48478
|
|
129 8D 0 0.00019 0.01593 0.00813 -0.01408 0.01178
|
|
130 8D+1 0.01513 0.01530 0.00561 0.00352 -0.02072
|
|
131 8D-1 0.00874 0.00883 -0.01000 -0.00561 -0.00934
|
|
132 8D+2 -0.01151 -0.00662 0.02213 0.00894 0.00411
|
|
133 8D-2 -0.01993 -0.01146 -0.00894 -0.01181 0.00570
|
|
134 9D 0 -0.03446 -0.17181 -0.00780 0.01350 -0.51273
|
|
135 9D+1 -0.51587 -0.03431 -0.01824 0.03552 -0.38138
|
|
136 9D-1 -0.29784 -0.01981 -0.01446 0.01824 -0.70407
|
|
137 9D+2 -0.41759 -0.28172 0.42885 -0.23409 0.29466
|
|
138 9D-2 -0.72329 -0.48795 0.23409 -0.69915 0.31332
|
|
139 5 H 1S 0.02169 -0.01176 0.04433 0.07678 0.00072
|
|
140 2S -1.01720 -5.48521 -1.74512 -3.02263 -1.17117
|
|
141 3S 3.04438 -4.62090 1.20338 2.08432 -1.48608
|
|
142 4S 0.21265 -0.19621 0.31164 0.53977 0.12162
|
|
143 5PX 0.00835 -0.01883 0.04348 0.06203 -0.02258
|
|
144 5PY -0.00482 0.01087 -0.01182 -0.04348 0.00922
|
|
145 5PZ -0.01176 -0.01302 -0.00436 -0.00755 -0.02164
|
|
146 6PX 0.34279 1.10515 -0.48764 -0.44953 0.89369
|
|
147 6PY -0.19791 -0.63806 -0.11355 0.48764 -0.30413
|
|
148 6PZ 0.28399 0.82278 0.53442 0.92565 1.08567
|
|
149 7PX 0.05701 1.47993 -1.11902 -1.13736 1.16479
|
|
150 7PY -0.03292 -0.85444 -0.15477 1.11902 -0.62646
|
|
151 7PZ -1.38317 -0.09655 0.19658 0.34048 0.48478
|
|
152 8D 0 0.00019 0.01593 0.00813 0.01408 -0.01178
|
|
153 8D+1 -0.01513 -0.01530 -0.00561 0.00352 -0.02072
|
|
154 8D-1 0.00874 0.00883 -0.01000 0.00561 0.00934
|
|
155 8D+2 -0.01151 -0.00662 0.02213 -0.00894 -0.00411
|
|
156 8D-2 0.01993 0.01146 0.00894 -0.01181 0.00570
|
|
157 9D 0 -0.03446 -0.17181 -0.00780 -0.01350 0.51273
|
|
158 9D+1 0.51587 0.03431 0.01824 0.03552 -0.38138
|
|
159 9D-1 -0.29784 -0.01981 -0.01446 -0.01824 0.70407
|
|
160 9D+2 -0.41759 -0.28172 0.42885 0.23409 -0.29466
|
|
161 9D-2 0.72329 0.48795 -0.23409 -0.69915 0.31332
|
|
162 6 H 1S -0.02169 -0.01176 -0.08866 0.00000 0.00000
|
|
163 2S 1.01720 -5.48521 3.49023 0.00000 0.00000
|
|
164 3S -3.04438 -4.62090 -2.40677 0.00000 0.00000
|
|
165 4S -0.21265 -0.19621 -0.62328 0.00000 0.00000
|
|
166 5PX 0.00000 0.00000 0.00000 0.01328 -0.00662
|
|
167 5PY 0.00964 0.02174 0.08713 0.00000 0.00000
|
|
168 5PZ -0.01176 0.01302 -0.00872 0.00000 0.00000
|
|
169 6PX 0.00000 0.00000 0.00000 -0.39509 0.36692
|
|
170 6PY 0.39582 -1.27611 -0.73107 0.00000 0.00000
|
|
171 6PZ 0.28399 -0.82278 1.06884 0.00000 0.00000
|
|
172 7PX 0.00000 0.00000 0.00000 -0.80084 0.07974
|
|
173 7PY 0.06583 -1.70888 -1.78343 0.00000 0.00000
|
|
174 7PZ -1.38317 0.09655 0.39315 0.00000 0.00000
|
|
175 8D 0 -0.00019 0.01593 -0.01626 0.00000 0.00000
|
|
176 8D+1 0.00000 0.00000 0.00000 0.01323 0.00454
|
|
177 8D-1 0.01747 -0.01766 -0.00028 0.00000 0.00000
|
|
178 8D+2 -0.02302 0.01324 0.00665 0.00000 0.00000
|
|
179 8D-2 0.00000 0.00000 0.00000 -0.02729 0.00142
|
|
180 9D 0 0.03446 -0.17181 0.01559 0.00000 0.00000
|
|
181 9D+1 0.00000 0.00000 0.00000 0.00393 -0.83811
|
|
182 9D-1 -0.59567 0.03962 -0.04605 0.00000 0.00000
|
|
183 9D+2 -0.83519 0.56343 0.83430 0.00000 0.00000
|
|
184 9D-2 0.00000 0.00000 0.00000 -0.29370 0.19705
|
|
185 7 H 1S -0.02169 -0.01176 0.04433 0.07678 -0.00072
|
|
186 2S 1.01720 -5.48521 -1.74512 -3.02263 1.17117
|
|
187 3S -3.04438 -4.62090 1.20338 2.08432 1.48608
|
|
188 4S -0.21265 -0.19621 0.31164 0.53977 -0.12162
|
|
189 5PX 0.00835 0.01883 -0.04348 -0.06203 -0.02258
|
|
190 5PY -0.00482 -0.01087 0.01182 0.04348 0.00922
|
|
191 5PZ -0.01176 0.01302 0.00436 0.00755 -0.02164
|
|
192 6PX 0.34279 -1.10515 0.48764 0.44953 0.89369
|
|
193 6PY -0.19791 0.63806 0.11355 -0.48764 -0.30413
|
|
194 6PZ 0.28399 -0.82278 -0.53442 -0.92565 1.08567
|
|
195 7PX 0.05701 -1.47993 1.11902 1.13736 1.16479
|
|
196 7PY -0.03292 0.85444 0.15477 -1.11902 -0.62646
|
|
197 7PZ -1.38317 0.09655 -0.19658 -0.34048 0.48478
|
|
198 8D 0 -0.00019 0.01593 0.00813 0.01408 0.01178
|
|
199 8D+1 0.01513 -0.01530 -0.00561 0.00352 0.02072
|
|
200 8D-1 -0.00874 0.00883 -0.01000 0.00561 -0.00934
|
|
201 8D+2 0.01151 -0.00662 0.02213 -0.00894 0.00411
|
|
202 8D-2 -0.01993 0.01146 0.00894 -0.01181 -0.00570
|
|
203 9D 0 0.03446 -0.17181 -0.00780 -0.01350 -0.51273
|
|
204 9D+1 -0.51587 0.03431 0.01824 0.03552 0.38138
|
|
205 9D-1 0.29784 -0.01981 -0.01446 -0.01824 -0.70407
|
|
206 9D+2 0.41759 -0.28172 0.42885 0.23409 0.29466
|
|
207 9D-2 -0.72329 0.48795 -0.23409 -0.69915 -0.31332
|
|
208 8 H 1S -0.02169 -0.01176 0.04433 -0.07678 0.00072
|
|
209 2S 1.01720 -5.48521 -1.74512 3.02263 -1.17117
|
|
210 3S -3.04438 -4.62090 1.20338 -2.08432 -1.48608
|
|
211 4S -0.21265 -0.19621 0.31164 -0.53977 0.12162
|
|
212 5PX -0.00835 -0.01883 0.04348 -0.06203 -0.02258
|
|
213 5PY -0.00482 -0.01087 0.01182 -0.04348 -0.00922
|
|
214 5PZ -0.01176 0.01302 0.00436 -0.00755 0.02164
|
|
215 6PX -0.34279 1.10515 -0.48764 0.44953 0.89369
|
|
216 6PY -0.19791 0.63806 0.11355 0.48764 0.30413
|
|
217 6PZ 0.28399 -0.82278 -0.53442 0.92565 -1.08567
|
|
218 7PX -0.05701 1.47993 -1.11902 1.13736 1.16479
|
|
219 7PY -0.03292 0.85444 0.15477 1.11902 0.62646
|
|
220 7PZ -1.38317 0.09655 -0.19658 0.34048 -0.48478
|
|
221 8D 0 -0.00019 0.01593 0.00813 -0.01408 -0.01178
|
|
222 8D+1 -0.01513 0.01530 0.00561 0.00352 0.02072
|
|
223 8D-1 -0.00874 0.00883 -0.01000 -0.00561 0.00934
|
|
224 8D+2 0.01151 -0.00662 0.02213 0.00894 -0.00411
|
|
225 8D-2 0.01993 -0.01146 -0.00894 -0.01181 -0.00570
|
|
226 9D 0 0.03446 -0.17181 -0.00780 0.01350 0.51273
|
|
227 9D+1 0.51587 -0.03431 -0.01824 0.03552 0.38138
|
|
228 9D-1 0.29784 -0.01981 -0.01446 0.01824 0.70407
|
|
229 9D+2 0.41759 -0.28172 0.42885 -0.23409 -0.29466
|
|
230 9D-2 0.72329 -0.48795 0.23409 -0.69915 -0.31332
|
|
126 127 128 129 130
|
|
(EU)--V (A1U)--V (EU)--V (EU)--V (EG)--V
|
|
Eigenvalues -- 1.92758 1.97605 2.01677 2.01677 2.06150
|
|
1 1 C 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 0.15812 0.00000
|
|
7 6PY 0.07748 0.00000 -0.15812 0.00000 0.12772
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 3.11090 0.00000
|
|
10 7PY 2.61972 0.00000 -3.11090 0.00000 2.39041
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 4.02717 0.00000
|
|
13 8PY -0.62347 0.00000 -4.02717 0.00000 -3.90161
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 -0.32952 0.00000
|
|
16 9PY -0.30564 0.00000 0.32952 0.00000 0.25474
|
|
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 0.01991 0.00000
|
|
20 10D-1 0.01175 0.00000 -0.01991 0.00000 0.01960
|
|
21 10D+2 0.00885 0.00000 0.03369 0.00000 -0.02169
|
|
22 10D-2 0.00000 0.00000 0.00000 -0.03369 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 2.57595 0.00000
|
|
25 11D-1 -0.71118 0.00000 -2.57595 0.00000 1.92929
|
|
26 11D+2 0.02667 0.00000 1.31103 0.00000 0.37562
|
|
27 11D-2 0.00000 0.00000 0.00000 -1.31103 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 1.64622 0.00000
|
|
30 12D-1 -0.51391 0.00000 -1.64622 0.00000 4.57006
|
|
31 12D+2 0.61316 0.00000 0.01247 0.00000 2.26183
|
|
32 12D-2 0.00000 0.00000 0.00000 -0.01247 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 -0.04424 0.00000
|
|
35 13F-1 0.06987 0.00000 0.04424 0.00000 0.02745
|
|
36 13F+2 0.04524 0.00000 0.10607 0.00000 -0.08329
|
|
37 13F-2 0.00000 0.00000 0.00000 -0.10607 0.00000
|
|
38 13F+3 0.00000 -0.03253 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 1.00710 0.00000
|
|
42 14F-1 -1.74998 0.00000 -1.00710 0.00000 -2.15723
|
|
43 14F+2 -1.10472 0.00000 -0.78671 0.00000 1.18068
|
|
44 14F-2 0.00000 0.00000 0.00000 0.78671 0.00000
|
|
45 14F+3 0.00000 2.15423 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 0.15812 0.00000
|
|
53 6PY 0.07748 0.00000 -0.15812 0.00000 -0.12772
|
|
54 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 3.11090 0.00000
|
|
56 7PY 2.61972 0.00000 -3.11090 0.00000 -2.39041
|
|
57 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 4.02717 0.00000
|
|
59 8PY -0.62347 0.00000 -4.02717 0.00000 3.90161
|
|
60 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 -0.32952 0.00000
|
|
62 9PY -0.30564 0.00000 0.32952 0.00000 -0.25474
|
|
63 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 -0.01991 0.00000
|
|
66 10D-1 -0.01175 0.00000 0.01991 0.00000 0.01960
|
|
67 10D+2 -0.00885 0.00000 -0.03369 0.00000 -0.02169
|
|
68 10D-2 0.00000 0.00000 0.00000 0.03369 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 -2.57595 0.00000
|
|
71 11D-1 0.71118 0.00000 2.57595 0.00000 1.92929
|
|
72 11D+2 -0.02667 0.00000 -1.31103 0.00000 0.37562
|
|
73 11D-2 0.00000 0.00000 0.00000 1.31103 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 -1.64622 0.00000
|
|
76 12D-1 0.51391 0.00000 1.64622 0.00000 4.57006
|
|
77 12D+2 -0.61316 0.00000 -0.01247 0.00000 2.26183
|
|
78 12D-2 0.00000 0.00000 0.00000 0.01247 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 -0.04424 0.00000
|
|
81 13F-1 0.06987 0.00000 0.04424 0.00000 -0.02745
|
|
82 13F+2 0.04524 0.00000 0.10607 0.00000 0.08329
|
|
83 13F-2 0.00000 0.00000 0.00000 -0.10607 0.00000
|
|
84 13F+3 0.00000 -0.03253 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 1.00710 0.00000
|
|
88 14F-1 -1.74998 0.00000 -1.00710 0.00000 2.15723
|
|
89 14F+2 -1.10472 0.00000 -0.78671 0.00000 -1.18068
|
|
90 14F-2 0.00000 0.00000 0.00000 0.78671 0.00000
|
|
91 14F+3 0.00000 2.15423 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 3 H 1S 0.00083 0.00000 0.05959 0.00000 -0.07621
|
|
94 2S -1.35235 0.00000 3.95015 0.00000 -1.21896
|
|
95 3S -1.71598 0.00000 8.99916 0.00000 -3.88485
|
|
96 4S 0.14043 0.00000 -0.17102 0.00000 -0.74662
|
|
97 5PX 0.00000 -0.04867 0.00000 0.03080 0.00000
|
|
98 5PY -0.02790 0.00000 0.05432 0.00000 -0.03217
|
|
99 5PZ -0.02499 0.00000 -0.01449 0.00000 -0.05895
|
|
100 6PX 0.00000 1.87830 0.00000 -0.44136 0.00000
|
|
101 6PY 1.06927 0.00000 -3.28502 0.00000 1.46242
|
|
102 6PZ 1.25363 0.00000 0.30504 0.00000 2.31158
|
|
103 7PX 0.00000 0.45847 0.00000 0.42374 0.00000
|
|
104 7PY 1.52648 0.00000 -3.50886 0.00000 1.83924
|
|
105 7PZ 0.55977 0.00000 0.43154 0.00000 -0.43645
|
|
106 8D 0 -0.01360 0.00000 -0.01850 0.00000 0.03489
|
|
107 8D+1 0.00000 0.00361 0.00000 -0.00525 0.00000
|
|
108 8D-1 -0.02611 0.00000 0.05040 0.00000 -0.03773
|
|
109 8D+2 0.00807 0.00000 -0.08646 0.00000 0.04874
|
|
110 8D-2 0.00000 -0.00534 0.00000 0.02298 0.00000
|
|
111 9D 0 0.59205 0.00000 -0.71573 0.00000 0.04702
|
|
112 9D+1 0.00000 -0.66906 0.00000 -0.72905 0.00000
|
|
113 9D-1 -0.78788 0.00000 -0.06528 0.00000 -0.91962
|
|
114 9D+2 0.48344 0.00000 -0.82803 0.00000 0.13768
|
|
115 9D-2 0.00000 -0.35423 0.00000 0.08576 0.00000
|
|
116 4 H 1S -0.00042 0.00000 -0.02979 0.05161 0.03811
|
|
117 2S 0.67617 0.00000 -1.97507 3.42093 0.60948
|
|
118 3S 0.85799 0.00000 -4.49958 7.79350 1.94242
|
|
119 4S -0.07022 0.00000 0.08551 -0.14811 0.37331
|
|
120 5PX -0.00922 0.02434 0.03686 -0.03304 -0.03783
|
|
121 5PY -0.01194 -0.04215 -0.00952 -0.03686 0.03335
|
|
122 5PZ 0.01250 0.00000 0.00725 -0.01255 0.02948
|
|
123 6PX 0.30413 -0.93915 -1.61357 2.35342 1.19199
|
|
124 6PY 0.54251 1.62666 -0.49023 1.61357 -0.60217
|
|
125 6PZ -0.62681 0.00000 -0.15252 0.26417 -1.15579
|
|
126 7PX 0.62646 -0.22923 -1.33590 2.73758 1.76169
|
|
127 7PY 0.44142 0.39705 -1.19502 1.33590 -1.21210
|
|
128 7PZ -0.27989 0.00000 -0.21577 0.37372 0.21823
|
|
129 8D 0 0.00680 0.00000 0.00925 -0.01602 -0.01744
|
|
130 8D+1 -0.00934 -0.00180 0.01955 -0.03911 -0.02404
|
|
131 8D-1 -0.00993 0.00312 0.01654 -0.01955 0.00390
|
|
132 8D+2 0.00095 -0.00462 -0.03885 0.02749 0.03099
|
|
133 8D-2 0.00411 0.00267 -0.02749 0.07059 0.01025
|
|
134 9D 0 -0.29602 0.00000 0.35787 -0.61984 -0.02351
|
|
135 9D+1 -0.70407 0.33453 -0.34395 -0.13330 -0.43207
|
|
136 9D-1 0.43161 -0.57943 0.53046 0.34395 -0.17126
|
|
137 9D+2 -0.02692 -0.30677 -0.27133 0.32141 0.40406
|
|
138 9D-2 0.29466 0.17712 -0.32141 0.64246 -0.15379
|
|
139 5 H 1S -0.00042 0.00000 -0.02979 -0.05161 0.03811
|
|
140 2S 0.67617 0.00000 -1.97507 -3.42093 0.60948
|
|
141 3S 0.85799 0.00000 -4.49958 -7.79350 1.94242
|
|
142 4S -0.07022 0.00000 0.08551 0.14811 0.37331
|
|
143 5PX 0.00922 0.02434 -0.03686 -0.03304 0.03783
|
|
144 5PY -0.01194 0.04215 -0.00952 0.03686 0.03335
|
|
145 5PZ 0.01250 0.00000 0.00725 0.01255 0.02948
|
|
146 6PX -0.30413 -0.93915 1.61357 2.35342 -1.19199
|
|
147 6PY 0.54251 -1.62666 -0.49023 -1.61357 -0.60217
|
|
148 6PZ -0.62681 0.00000 -0.15252 -0.26417 -1.15579
|
|
149 7PX -0.62646 -0.22923 1.33590 2.73758 -1.76169
|
|
150 7PY 0.44142 -0.39705 -1.19502 -1.33590 -1.21210
|
|
151 7PZ -0.27989 0.00000 -0.21577 -0.37372 0.21823
|
|
152 8D 0 0.00680 0.00000 0.00925 0.01602 -0.01744
|
|
153 8D+1 0.00934 -0.00180 -0.01955 -0.03911 0.02404
|
|
154 8D-1 -0.00993 -0.00312 0.01654 0.01955 0.00390
|
|
155 8D+2 0.00095 0.00462 -0.03885 -0.02749 0.03099
|
|
156 8D-2 -0.00411 0.00267 0.02749 0.07059 -0.01025
|
|
157 9D 0 -0.29602 0.00000 0.35787 0.61984 -0.02351
|
|
158 9D+1 0.70407 0.33453 0.34395 -0.13330 0.43207
|
|
159 9D-1 0.43161 0.57943 0.53046 -0.34395 -0.17126
|
|
160 9D+2 -0.02692 0.30677 -0.27133 -0.32141 0.40406
|
|
161 9D-2 -0.29466 0.17712 0.32141 0.64246 0.15379
|
|
162 6 H 1S -0.00083 0.00000 -0.05959 0.00000 -0.07621
|
|
163 2S 1.35235 0.00000 -3.95015 0.00000 -1.21896
|
|
164 3S 1.71598 0.00000 -8.99916 0.00000 -3.88485
|
|
165 4S -0.14043 0.00000 0.17102 0.00000 -0.74662
|
|
166 5PX 0.00000 -0.04867 0.00000 0.03080 0.00000
|
|
167 5PY -0.02790 0.00000 0.05432 0.00000 0.03217
|
|
168 5PZ -0.02499 0.00000 -0.01449 0.00000 0.05895
|
|
169 6PX 0.00000 1.87830 0.00000 -0.44136 0.00000
|
|
170 6PY 1.06927 0.00000 -3.28502 0.00000 -1.46242
|
|
171 6PZ 1.25363 0.00000 0.30504 0.00000 -2.31158
|
|
172 7PX 0.00000 0.45847 0.00000 0.42374 0.00000
|
|
173 7PY 1.52648 0.00000 -3.50886 0.00000 -1.83924
|
|
174 7PZ 0.55977 0.00000 0.43154 0.00000 0.43645
|
|
175 8D 0 0.01360 0.00000 0.01850 0.00000 0.03489
|
|
176 8D+1 0.00000 -0.00361 0.00000 0.00525 0.00000
|
|
177 8D-1 0.02611 0.00000 -0.05040 0.00000 -0.03773
|
|
178 8D+2 -0.00807 0.00000 0.08646 0.00000 0.04874
|
|
179 8D-2 0.00000 0.00534 0.00000 -0.02298 0.00000
|
|
180 9D 0 -0.59205 0.00000 0.71573 0.00000 0.04702
|
|
181 9D+1 0.00000 0.66906 0.00000 0.72905 0.00000
|
|
182 9D-1 0.78788 0.00000 0.06528 0.00000 -0.91962
|
|
183 9D+2 -0.48344 0.00000 0.82803 0.00000 0.13768
|
|
184 9D-2 0.00000 0.35423 0.00000 -0.08576 0.00000
|
|
185 7 H 1S 0.00042 0.00000 0.02979 0.05161 0.03811
|
|
186 2S -0.67617 0.00000 1.97507 3.42093 0.60948
|
|
187 3S -0.85799 0.00000 4.49958 7.79350 1.94242
|
|
188 4S 0.07022 0.00000 -0.08551 -0.14811 0.37331
|
|
189 5PX 0.00922 0.02434 -0.03686 -0.03304 -0.03783
|
|
190 5PY -0.01194 0.04215 -0.00952 0.03686 -0.03335
|
|
191 5PZ 0.01250 0.00000 0.00725 0.01255 -0.02948
|
|
192 6PX -0.30413 -0.93915 1.61357 2.35342 1.19199
|
|
193 6PY 0.54251 -1.62666 -0.49023 -1.61357 0.60217
|
|
194 6PZ -0.62681 0.00000 -0.15252 -0.26417 1.15579
|
|
195 7PX -0.62646 -0.22923 1.33590 2.73758 1.76169
|
|
196 7PY 0.44142 -0.39705 -1.19502 -1.33590 1.21210
|
|
197 7PZ -0.27989 0.00000 -0.21577 -0.37372 -0.21823
|
|
198 8D 0 -0.00680 0.00000 -0.00925 -0.01602 -0.01744
|
|
199 8D+1 -0.00934 0.00180 0.01955 0.03911 0.02404
|
|
200 8D-1 0.00993 0.00312 -0.01654 -0.01955 0.00390
|
|
201 8D+2 -0.00095 -0.00462 0.03885 0.02749 0.03099
|
|
202 8D-2 0.00411 -0.00267 -0.02749 -0.07059 -0.01025
|
|
203 9D 0 0.29602 0.00000 -0.35787 -0.61984 -0.02351
|
|
204 9D+1 -0.70407 -0.33453 -0.34395 0.13330 0.43207
|
|
205 9D-1 -0.43161 -0.57943 -0.53046 0.34395 -0.17126
|
|
206 9D+2 0.02692 -0.30677 0.27133 0.32141 0.40406
|
|
207 9D-2 0.29466 -0.17712 -0.32141 -0.64246 0.15379
|
|
208 8 H 1S 0.00042 0.00000 0.02979 -0.05161 0.03811
|
|
209 2S -0.67617 0.00000 1.97507 -3.42093 0.60948
|
|
210 3S -0.85799 0.00000 4.49958 -7.79350 1.94242
|
|
211 4S 0.07022 0.00000 -0.08551 0.14811 0.37331
|
|
212 5PX -0.00922 0.02434 0.03686 -0.03304 0.03783
|
|
213 5PY -0.01194 -0.04215 -0.00952 -0.03686 -0.03335
|
|
214 5PZ 0.01250 0.00000 0.00725 -0.01255 -0.02948
|
|
215 6PX 0.30413 -0.93915 -1.61357 2.35342 -1.19199
|
|
216 6PY 0.54251 1.62666 -0.49023 1.61357 0.60217
|
|
217 6PZ -0.62681 0.00000 -0.15252 0.26417 1.15579
|
|
218 7PX 0.62646 -0.22923 -1.33590 2.73758 -1.76169
|
|
219 7PY 0.44142 0.39705 -1.19502 1.33590 1.21210
|
|
220 7PZ -0.27989 0.00000 -0.21577 0.37372 -0.21823
|
|
221 8D 0 -0.00680 0.00000 -0.00925 0.01602 -0.01744
|
|
222 8D+1 0.00934 0.00180 -0.01955 0.03911 -0.02404
|
|
223 8D-1 0.00993 -0.00312 -0.01654 0.01955 0.00390
|
|
224 8D+2 -0.00095 0.00462 0.03885 -0.02749 0.03099
|
|
225 8D-2 -0.00411 -0.00267 0.02749 -0.07059 0.01025
|
|
226 9D 0 0.29602 0.00000 -0.35787 0.61984 -0.02351
|
|
227 9D+1 0.70407 -0.33453 0.34395 0.13330 -0.43207
|
|
228 9D-1 -0.43161 0.57943 -0.53046 -0.34395 -0.17126
|
|
229 9D+2 0.02692 0.30677 0.27133 -0.32141 0.40406
|
|
230 9D-2 -0.29466 -0.17712 0.32141 -0.64246 -0.15379
|
|
131 132 133 134 135
|
|
(EG)--V (EU)--V (EU)--V (A1G)--V (EG)--V
|
|
Eigenvalues -- 2.06150 2.18977 2.18977 2.20634 2.22671
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00477 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.29945 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.56564 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 14.97953 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.73111 0.00000
|
|
6 6PX 0.12772 0.00000 -0.01270 0.00000 0.00000
|
|
7 6PY 0.00000 0.01270 0.00000 0.00000 -0.10181
|
|
8 6PZ 0.00000 0.00000 0.00000 0.05159 0.00000
|
|
9 7PX 2.39041 0.00000 1.70049 0.00000 0.00000
|
|
10 7PY 0.00000 -1.70049 0.00000 0.00000 -4.37926
|
|
11 7PZ 0.00000 0.00000 0.00000 -0.99268 0.00000
|
|
12 8PX -3.90161 0.00000 6.06847 0.00000 0.00000
|
|
13 8PY 0.00000 -6.06847 0.00000 0.00000 -6.73256
|
|
14 8PZ 0.00000 0.00000 0.00000 -0.79893 0.00000
|
|
15 9PX 0.25474 0.00000 -0.35409 0.00000 0.00000
|
|
16 9PY 0.00000 0.35409 0.00000 0.00000 1.18508
|
|
17 9PZ 0.00000 0.00000 0.00000 -0.41411 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.06472 0.00000
|
|
19 10D+1 0.01960 0.00000 -0.00365 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00365 0.00000 0.00000 -0.01449
|
|
21 10D+2 0.00000 -0.02170 0.00000 0.00000 0.00818
|
|
22 10D-2 -0.02169 0.00000 0.02170 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 -3.56049 0.00000
|
|
24 11D+1 1.92929 0.00000 2.66120 0.00000 0.00000
|
|
25 11D-1 0.00000 -2.66120 0.00000 0.00000 -3.15849
|
|
26 11D+2 0.00000 3.98478 0.00000 0.00000 6.40541
|
|
27 11D-2 0.37562 0.00000 -3.98478 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 -0.72421 0.00000
|
|
29 12D+1 4.57006 0.00000 -0.73281 0.00000 0.00000
|
|
30 12D-1 0.00000 0.73281 0.00000 0.00000 3.02458
|
|
31 12D+2 0.00000 1.92713 0.00000 0.00000 3.01604
|
|
32 12D-2 2.26183 0.00000 -1.92713 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 -0.01729 0.00000
|
|
34 13F+1 0.02745 0.00000 -0.05006 0.00000 0.00000
|
|
35 13F-1 0.00000 0.05006 0.00000 0.00000 0.05058
|
|
36 13F+2 0.00000 0.03478 0.00000 0.00000 0.13534
|
|
37 13F-2 -0.08329 0.00000 -0.03478 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 -0.04996 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 -0.17712 0.00000
|
|
41 14F+1 -2.15723 0.00000 1.75220 0.00000 0.00000
|
|
42 14F-1 0.00000 -1.75220 0.00000 0.00000 0.96857
|
|
43 14F+2 0.00000 5.39803 0.00000 0.00000 2.15521
|
|
44 14F-2 1.18068 0.00000 -5.39803 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 -2.90693 0.00000
|
|
47 2 C 1S 0.00000 0.00000 0.00000 0.00477 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 -0.29945 0.00000
|
|
49 3S 0.00000 0.00000 0.00000 -0.56564 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 14.97953 0.00000
|
|
51 5S 0.00000 0.00000 0.00000 0.73111 0.00000
|
|
52 6PX -0.12772 0.00000 -0.01270 0.00000 0.00000
|
|
53 6PY 0.00000 0.01270 0.00000 0.00000 0.10181
|
|
54 6PZ 0.00000 0.00000 0.00000 -0.05159 0.00000
|
|
55 7PX -2.39041 0.00000 1.70049 0.00000 0.00000
|
|
56 7PY 0.00000 -1.70049 0.00000 0.00000 4.37926
|
|
57 7PZ 0.00000 0.00000 0.00000 0.99268 0.00000
|
|
58 8PX 3.90161 0.00000 6.06847 0.00000 0.00000
|
|
59 8PY 0.00000 -6.06847 0.00000 0.00000 6.73256
|
|
60 8PZ 0.00000 0.00000 0.00000 0.79893 0.00000
|
|
61 9PX -0.25474 0.00000 -0.35409 0.00000 0.00000
|
|
62 9PY 0.00000 0.35409 0.00000 0.00000 -1.18508
|
|
63 9PZ 0.00000 0.00000 0.00000 0.41411 0.00000
|
|
64 10D 0 0.00000 0.00000 0.00000 0.06472 0.00000
|
|
65 10D+1 0.01960 0.00000 0.00365 0.00000 0.00000
|
|
66 10D-1 0.00000 -0.00365 0.00000 0.00000 -0.01449
|
|
67 10D+2 0.00000 0.02170 0.00000 0.00000 0.00818
|
|
68 10D-2 -0.02169 0.00000 -0.02170 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 -3.56049 0.00000
|
|
70 11D+1 1.92929 0.00000 -2.66120 0.00000 0.00000
|
|
71 11D-1 0.00000 2.66120 0.00000 0.00000 -3.15849
|
|
72 11D+2 0.00000 -3.98478 0.00000 0.00000 6.40541
|
|
73 11D-2 0.37562 0.00000 3.98478 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 -0.72421 0.00000
|
|
75 12D+1 4.57006 0.00000 0.73281 0.00000 0.00000
|
|
76 12D-1 0.00000 -0.73281 0.00000 0.00000 3.02458
|
|
77 12D+2 0.00000 -1.92713 0.00000 0.00000 3.01604
|
|
78 12D-2 2.26183 0.00000 1.92713 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.01729 0.00000
|
|
80 13F+1 -0.02745 0.00000 -0.05006 0.00000 0.00000
|
|
81 13F-1 0.00000 0.05006 0.00000 0.00000 -0.05058
|
|
82 13F+2 0.00000 0.03478 0.00000 0.00000 -0.13534
|
|
83 13F-2 0.08329 0.00000 -0.03478 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.04996 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.17712 0.00000
|
|
87 14F+1 2.15723 0.00000 1.75220 0.00000 0.00000
|
|
88 14F-1 0.00000 -1.75220 0.00000 0.00000 -0.96857
|
|
89 14F+2 0.00000 5.39803 0.00000 0.00000 -2.15521
|
|
90 14F-2 -1.18068 0.00000 -5.39803 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 2.90693 0.00000
|
|
93 3 H 1S 0.00000 -0.09133 0.00000 0.03760 -0.07133
|
|
94 2S 0.00000 9.27072 0.00000 -4.94194 11.09247
|
|
95 3S 0.00000 10.32136 0.00000 -2.49913 8.35192
|
|
96 4S 0.00000 -0.26055 0.00000 -0.01412 -0.50734
|
|
97 5PX 0.05519 0.00000 -0.07028 0.00000 0.00000
|
|
98 5PY 0.00000 -0.02370 0.00000 0.05404 -0.02103
|
|
99 5PZ 0.00000 -0.05392 0.00000 -0.03145 -0.00412
|
|
100 6PX -1.29037 0.00000 3.26501 0.00000 0.00000
|
|
101 6PY 0.00000 -3.12370 0.00000 -0.19002 -4.18736
|
|
102 6PZ 0.00000 1.21710 0.00000 2.17828 -1.64084
|
|
103 7PX -2.22921 0.00000 1.86214 0.00000 0.00000
|
|
104 7PY 0.00000 -2.59819 0.00000 -0.02217 -2.13732
|
|
105 7PZ 0.00000 -1.31019 0.00000 1.00813 -2.46478
|
|
106 8D 0 0.00000 -0.05442 0.00000 -0.02148 -0.04348
|
|
107 8D+1 0.01778 0.00000 -0.02184 0.00000 0.00000
|
|
108 8D-1 0.00000 0.00045 0.00000 -0.03844 0.06177
|
|
109 8D+2 0.00000 -0.04767 0.00000 0.00886 -0.07830
|
|
110 8D-2 0.02507 0.00000 -0.05124 0.00000 0.00000
|
|
111 9D 0 0.00000 0.24647 0.00000 -0.91825 -0.34524
|
|
112 9D+1 0.07819 0.00000 0.26849 0.00000 0.00000
|
|
113 9D-1 0.00000 -0.58852 0.00000 -0.33601 0.64422
|
|
114 9D+2 0.00000 -0.60053 0.00000 -0.34235 -0.70031
|
|
115 9D-2 0.49285 0.00000 -1.36830 0.00000 0.00000
|
|
116 4 H 1S 0.06600 0.04567 -0.07909 0.03760 0.03566
|
|
117 2S 1.05565 -4.63536 8.02868 -4.94194 -5.54624
|
|
118 3S 3.36438 -5.16068 8.93856 -2.49913 -4.17596
|
|
119 4S 0.64659 0.13028 -0.22564 -0.01412 0.25367
|
|
120 5PX -0.01033 -0.04070 0.00021 -0.04680 -0.03678
|
|
121 5PY -0.03783 0.04679 0.04070 -0.02702 0.04268
|
|
122 5PZ 0.05105 0.02696 -0.04670 -0.03145 0.00206
|
|
123 6PX 0.77422 0.06119 3.15903 0.16456 -0.64913
|
|
124 6PY 1.19199 -3.22968 -0.06119 0.09501 -3.06304
|
|
125 6PZ -2.00189 -0.60855 1.05404 2.17828 0.82042
|
|
126 7PX 0.82212 -0.31872 2.41418 0.01920 0.41145
|
|
127 7PY 1.76169 -2.04615 0.31872 0.01109 -2.84997
|
|
128 7PZ 0.37798 0.65509 -1.13466 1.00813 1.23239
|
|
129 8D 0 -0.03021 0.02721 -0.04713 -0.02148 0.02174
|
|
130 8D+1 -0.02385 -0.00926 -0.00579 0.03329 0.01822
|
|
131 8D-1 -0.02404 0.01649 0.00926 0.01922 0.03021
|
|
132 8D+2 0.01025 0.02651 0.04283 -0.00443 0.01528
|
|
133 8D-2 0.04282 -0.04283 0.02294 -0.00767 -0.05403
|
|
134 9D 0 -0.04072 -0.12323 0.21345 -0.91825 0.17262
|
|
135 9D+1 -0.67017 -0.13857 0.50851 0.29099 0.23783
|
|
136 9D-1 -0.43207 -0.34850 0.13857 0.16800 0.23229
|
|
137 9D+2 -0.15379 0.87609 0.85253 0.17118 0.81291
|
|
138 9D-2 0.22647 -0.85253 0.10832 0.29648 -0.87366
|
|
139 5 H 1S -0.06600 0.04567 0.07909 0.03760 0.03566
|
|
140 2S -1.05565 -4.63536 -8.02868 -4.94194 -5.54624
|
|
141 3S -3.36438 -5.16068 -8.93856 -2.49913 -4.17596
|
|
142 4S -0.64659 0.13028 0.22564 -0.01412 0.25367
|
|
143 5PX -0.01033 0.04070 0.00021 0.04680 0.03678
|
|
144 5PY 0.03783 0.04679 -0.04070 -0.02702 0.04268
|
|
145 5PZ -0.05105 0.02696 0.04670 -0.03145 0.00206
|
|
146 6PX 0.77422 -0.06119 3.15903 -0.16456 0.64913
|
|
147 6PY -1.19199 -3.22968 0.06119 0.09501 -3.06304
|
|
148 6PZ 2.00189 -0.60855 -1.05404 2.17828 0.82042
|
|
149 7PX 0.82212 0.31872 2.41418 -0.01920 -0.41145
|
|
150 7PY -1.76169 -2.04615 -0.31872 0.01109 -2.84997
|
|
151 7PZ -0.37798 0.65509 1.13466 1.00813 1.23239
|
|
152 8D 0 0.03021 0.02721 0.04713 -0.02148 0.02174
|
|
153 8D+1 -0.02385 0.00926 -0.00579 -0.03329 -0.01822
|
|
154 8D-1 0.02404 0.01649 -0.00926 0.01922 0.03021
|
|
155 8D+2 -0.01025 0.02651 -0.04283 -0.00443 0.01528
|
|
156 8D-2 0.04282 0.04283 0.02294 0.00767 0.05403
|
|
157 9D 0 0.04072 -0.12323 -0.21345 -0.91825 0.17262
|
|
158 9D+1 -0.67017 0.13857 0.50851 -0.29099 -0.23783
|
|
159 9D-1 0.43207 -0.34850 -0.13857 0.16800 0.23229
|
|
160 9D+2 0.15379 0.87609 -0.85253 0.17118 0.81291
|
|
161 9D-2 0.22647 0.85253 0.10832 -0.29648 0.87366
|
|
162 6 H 1S 0.00000 0.09133 0.00000 0.03760 -0.07133
|
|
163 2S 0.00000 -9.27072 0.00000 -4.94194 11.09247
|
|
164 3S 0.00000 -10.32136 0.00000 -2.49913 8.35192
|
|
165 4S 0.00000 0.26055 0.00000 -0.01412 -0.50734
|
|
166 5PX -0.05519 0.00000 -0.07028 0.00000 0.00000
|
|
167 5PY 0.00000 -0.02370 0.00000 -0.05404 0.02103
|
|
168 5PZ 0.00000 -0.05392 0.00000 0.03145 0.00412
|
|
169 6PX 1.29037 0.00000 3.26501 0.00000 0.00000
|
|
170 6PY 0.00000 -3.12370 0.00000 0.19002 4.18736
|
|
171 6PZ 0.00000 1.21710 0.00000 -2.17828 1.64084
|
|
172 7PX 2.22921 0.00000 1.86214 0.00000 0.00000
|
|
173 7PY 0.00000 -2.59819 0.00000 0.02217 2.13732
|
|
174 7PZ 0.00000 -1.31019 0.00000 -1.00813 2.46478
|
|
175 8D 0 0.00000 0.05442 0.00000 -0.02148 -0.04348
|
|
176 8D+1 0.01778 0.00000 0.02184 0.00000 0.00000
|
|
177 8D-1 0.00000 -0.00045 0.00000 -0.03844 0.06177
|
|
178 8D+2 0.00000 0.04767 0.00000 0.00886 -0.07830
|
|
179 8D-2 0.02507 0.00000 0.05124 0.00000 0.00000
|
|
180 9D 0 0.00000 -0.24647 0.00000 -0.91825 -0.34524
|
|
181 9D+1 0.07819 0.00000 -0.26849 0.00000 0.00000
|
|
182 9D-1 0.00000 0.58852 0.00000 -0.33601 0.64422
|
|
183 9D+2 0.00000 0.60053 0.00000 -0.34235 -0.70031
|
|
184 9D-2 0.49285 0.00000 1.36830 0.00000 0.00000
|
|
185 7 H 1S -0.06600 -0.04567 -0.07909 0.03760 0.03566
|
|
186 2S -1.05565 4.63536 8.02868 -4.94194 -5.54624
|
|
187 3S -3.36438 5.16068 8.93856 -2.49913 -4.17596
|
|
188 4S -0.64659 -0.13028 -0.22564 -0.01412 0.25367
|
|
189 5PX 0.01033 0.04070 0.00021 -0.04680 -0.03678
|
|
190 5PY -0.03783 0.04679 -0.04070 0.02702 -0.04268
|
|
191 5PZ 0.05105 0.02696 0.04670 0.03145 -0.00206
|
|
192 6PX -0.77422 -0.06119 3.15903 0.16456 -0.64913
|
|
193 6PY 1.19199 -3.22968 0.06119 -0.09501 3.06304
|
|
194 6PZ -2.00189 -0.60855 -1.05404 -2.17828 -0.82042
|
|
195 7PX -0.82212 0.31872 2.41418 0.01920 0.41145
|
|
196 7PY 1.76169 -2.04615 -0.31872 -0.01109 2.84997
|
|
197 7PZ 0.37798 0.65509 1.13466 -1.00813 -1.23239
|
|
198 8D 0 0.03021 -0.02721 -0.04713 -0.02148 0.02174
|
|
199 8D+1 -0.02385 -0.00926 0.00579 -0.03329 -0.01822
|
|
200 8D-1 0.02404 -0.01649 0.00926 0.01922 0.03021
|
|
201 8D+2 -0.01025 -0.02651 0.04283 -0.00443 0.01528
|
|
202 8D-2 0.04282 -0.04283 -0.02294 0.00767 0.05403
|
|
203 9D 0 0.04072 0.12323 0.21345 -0.91825 0.17262
|
|
204 9D+1 -0.67017 -0.13857 -0.50851 -0.29099 -0.23783
|
|
205 9D-1 0.43207 0.34850 0.13857 0.16800 0.23229
|
|
206 9D+2 0.15379 -0.87609 0.85253 0.17118 0.81291
|
|
207 9D-2 0.22647 -0.85253 -0.10832 -0.29648 0.87366
|
|
208 8 H 1S 0.06600 -0.04567 0.07909 0.03760 0.03566
|
|
209 2S 1.05565 4.63536 -8.02868 -4.94194 -5.54624
|
|
210 3S 3.36438 5.16068 -8.93856 -2.49913 -4.17596
|
|
211 4S 0.64659 -0.13028 0.22564 -0.01412 0.25367
|
|
212 5PX 0.01033 -0.04070 0.00021 0.04680 0.03678
|
|
213 5PY 0.03783 0.04679 0.04070 0.02702 -0.04268
|
|
214 5PZ -0.05105 0.02696 -0.04670 0.03145 -0.00206
|
|
215 6PX -0.77422 0.06119 3.15903 -0.16456 0.64913
|
|
216 6PY -1.19199 -3.22968 -0.06119 -0.09501 3.06304
|
|
217 6PZ 2.00189 -0.60855 1.05404 -2.17828 -0.82042
|
|
218 7PX -0.82212 -0.31872 2.41418 -0.01920 -0.41145
|
|
219 7PY -1.76169 -2.04615 0.31872 -0.01109 2.84997
|
|
220 7PZ -0.37798 0.65509 -1.13466 -1.00813 -1.23239
|
|
221 8D 0 -0.03021 -0.02721 0.04713 -0.02148 0.02174
|
|
222 8D+1 -0.02385 0.00926 0.00579 0.03329 0.01822
|
|
223 8D-1 -0.02404 -0.01649 -0.00926 0.01922 0.03021
|
|
224 8D+2 0.01025 -0.02651 -0.04283 -0.00443 0.01528
|
|
225 8D-2 0.04282 0.04283 -0.02294 -0.00767 -0.05403
|
|
226 9D 0 -0.04072 0.12323 -0.21345 -0.91825 0.17262
|
|
227 9D+1 -0.67017 0.13857 -0.50851 0.29099 0.23783
|
|
228 9D-1 -0.43207 0.34850 -0.13857 0.16800 0.23229
|
|
229 9D+2 -0.15379 -0.87609 -0.85253 0.17118 0.81291
|
|
230 9D-2 0.22647 0.85253 -0.10832 0.29648 -0.87366
|
|
136 137 138 139 140
|
|
(EG)--V (EU)--V (EU)--V (A2U)--V (A2G)--V
|
|
Eigenvalues -- 2.22671 2.27117 2.27117 2.33957 2.36419
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.03511 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.93260 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.82377 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -6.11471 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 6.16539 0.00000
|
|
6 6PX 0.10181 0.02326 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 -0.02326 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.10499 0.00000
|
|
9 7PX 4.37926 2.45117 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 -2.45117 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 -4.20432 0.00000
|
|
12 8PX 6.73256 0.71419 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 -0.71419 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.53454 0.00000
|
|
15 9PX -1.18508 -0.23414 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.23414 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 -0.76858 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 -0.05195 0.00000
|
|
19 10D+1 0.01449 -0.01573 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.01573 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.04802 0.00000 0.00000
|
|
22 10D-2 -0.00818 -0.04802 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 6.23258 0.00000
|
|
24 11D+1 3.15849 -1.35318 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 1.35318 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 4.07411 0.00000 0.00000
|
|
27 11D-2 -6.40541 -4.07411 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 1.30740 0.00000
|
|
29 12D+1 -3.02458 0.57247 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 -0.57247 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 3.72653 0.00000 0.00000
|
|
32 12D-2 -3.01604 -3.72653 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 -0.10494 0.00000
|
|
34 13F+1 -0.05058 0.02051 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.02051 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.17394 0.00000 0.00000
|
|
37 13F-2 -0.13534 -0.17394 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.09315
|
|
39 13F-3 0.00000 0.00000 0.00000 0.03277 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 -2.16958 0.00000
|
|
41 14F+1 -0.96857 -2.04898 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 2.04898 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 -3.09350 0.00000 0.00000
|
|
44 14F-2 -2.15521 3.09350 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 4.94357
|
|
46 14F-3 0.00000 0.00000 0.00000 1.53299 0.00000
|
|
47 2 C 1S 0.00000 0.00000 0.00000 -0.03511 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 0.93260 0.00000
|
|
49 3S 0.00000 0.00000 0.00000 0.82377 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 6.11471 0.00000
|
|
51 5S 0.00000 0.00000 0.00000 -6.16539 0.00000
|
|
52 6PX -0.10181 0.02326 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 -0.02326 0.00000 0.00000
|
|
54 6PZ 0.00000 0.00000 0.00000 -0.10499 0.00000
|
|
55 7PX -4.37926 2.45117 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 -2.45117 0.00000 0.00000
|
|
57 7PZ 0.00000 0.00000 0.00000 -4.20432 0.00000
|
|
58 8PX -6.73256 0.71419 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 -0.71419 0.00000 0.00000
|
|
60 8PZ 0.00000 0.00000 0.00000 0.53454 0.00000
|
|
61 9PX 1.18508 -0.23414 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.23414 0.00000 0.00000
|
|
63 9PZ 0.00000 0.00000 0.00000 -0.76858 0.00000
|
|
64 10D 0 0.00000 0.00000 0.00000 0.05195 0.00000
|
|
65 10D+1 0.01449 0.01573 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 -0.01573 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 -0.04802 0.00000 0.00000
|
|
68 10D-2 -0.00818 0.04802 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 -6.23258 0.00000
|
|
70 11D+1 3.15849 1.35318 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 -1.35318 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 -4.07411 0.00000 0.00000
|
|
73 11D-2 -6.40541 4.07411 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 -1.30740 0.00000
|
|
75 12D+1 -3.02458 -0.57247 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.57247 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 -3.72653 0.00000 0.00000
|
|
78 12D-2 -3.01604 3.72653 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 -0.10494 0.00000
|
|
80 13F+1 0.05058 0.02051 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 -0.02051 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.17394 0.00000 0.00000
|
|
83 13F-2 0.13534 -0.17394 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.09315
|
|
85 13F-3 0.00000 0.00000 0.00000 0.03277 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 -2.16958 0.00000
|
|
87 14F+1 0.96857 -2.04898 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 2.04898 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 -3.09350 0.00000 0.00000
|
|
90 14F-2 2.15521 3.09350 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 -4.94357
|
|
92 14F-3 0.00000 0.00000 0.00000 1.53299 0.00000
|
|
93 3 H 1S 0.00000 0.00000 -0.05222 -0.01602 0.00000
|
|
94 2S 0.00000 0.00000 2.24254 2.78457 0.00000
|
|
95 3S 0.00000 0.00000 6.21837 2.78889 0.00000
|
|
96 4S 0.00000 0.00000 -0.12447 0.08093 0.00000
|
|
97 5PX -0.06391 -0.05418 0.00000 0.00000 -0.06469
|
|
98 5PY 0.00000 0.00000 -0.04230 0.02943 0.00000
|
|
99 5PZ 0.00000 0.00000 0.07451 0.06754 0.00000
|
|
100 6PX 2.68827 0.89285 0.00000 0.00000 3.08063
|
|
101 6PY 0.00000 0.00000 -0.62220 -0.92040 0.00000
|
|
102 6PZ 0.00000 0.00000 -3.30746 -2.64483 0.00000
|
|
103 7PX 3.08752 2.49057 0.00000 0.00000 0.70392
|
|
104 7PY 0.00000 0.00000 -1.26913 -1.04312 0.00000
|
|
105 7PZ 0.00000 0.00000 -0.38215 -2.24615 0.00000
|
|
106 8D 0 0.00000 0.00000 0.02147 0.04811 0.00000
|
|
107 8D+1 -0.01969 -0.00749 0.00000 0.00000 -0.01556
|
|
108 8D-1 0.00000 0.00000 0.08802 0.02431 0.00000
|
|
109 8D+2 0.00000 0.00000 -0.04497 0.02560 0.00000
|
|
110 8D-2 -0.04647 -0.01622 0.00000 0.00000 -0.02179
|
|
111 9D 0 0.00000 0.00000 -0.23466 0.50389 0.00000
|
|
112 9D+1 -0.09498 -0.77664 0.00000 0.00000 -0.75481
|
|
113 9D-1 0.00000 0.00000 0.84756 0.95980 0.00000
|
|
114 9D+2 0.00000 0.00000 0.00267 -0.52357 0.00000
|
|
115 9D-2 -1.31732 -0.63431 0.00000 0.00000 -0.19423
|
|
116 4 H 1S -0.06177 -0.04522 0.02611 -0.01602 0.00000
|
|
117 2S 9.60636 1.94210 -1.12127 2.78457 0.00000
|
|
118 3S 7.23298 5.38526 -3.10918 2.78889 0.00000
|
|
119 4S -0.43937 -0.10779 0.06223 0.08093 0.00000
|
|
120 5PX -0.00020 0.01818 -0.04178 -0.02549 0.03234
|
|
121 5PY 0.03678 0.04178 0.03006 -0.01472 -0.05602
|
|
122 5PZ -0.00357 0.06453 -0.03725 0.06754 0.00000
|
|
123 6PX 3.81259 0.68987 0.11719 0.79709 -1.54031
|
|
124 6PY 0.64913 -0.11719 -0.82519 0.46020 2.66790
|
|
125 6PZ -1.42101 -2.86434 1.65373 -2.64483 0.00000
|
|
126 7PX 2.37487 1.57449 0.52890 0.90337 -0.35196
|
|
127 7PY -0.41145 -0.52890 -2.18521 0.52156 0.60961
|
|
128 7PZ -2.13456 -0.33096 0.19108 -2.24615 0.00000
|
|
129 8D 0 -0.03765 0.01859 -0.01073 0.04811 0.00000
|
|
130 8D+1 -0.05125 -0.06789 0.03487 -0.02105 0.00778
|
|
131 8D-1 -0.01822 -0.03487 0.02762 -0.01215 -0.01347
|
|
132 8D+2 0.05403 0.02650 0.00092 -0.01280 -0.01887
|
|
133 8D-2 0.04710 0.02967 -0.02650 -0.02217 0.01089
|
|
134 9D 0 -0.29899 -0.20322 0.11733 0.50389 0.00000
|
|
135 9D+1 -0.50691 -0.82983 0.03071 -0.83121 0.37740
|
|
136 9D-1 -0.23783 -0.03071 0.79437 -0.47990 -0.65368
|
|
137 9D+2 0.87366 0.27351 0.47640 0.26178 -0.16821
|
|
138 9D-2 0.19590 -0.16058 -0.27351 0.45342 0.09711
|
|
139 5 H 1S 0.06177 0.04522 0.02611 -0.01602 0.00000
|
|
140 2S -9.60636 -1.94210 -1.12127 2.78457 0.00000
|
|
141 3S -7.23298 -5.38526 -3.10918 2.78889 0.00000
|
|
142 4S 0.43937 0.10779 0.06223 0.08093 0.00000
|
|
143 5PX -0.00020 0.01818 0.04178 0.02549 0.03234
|
|
144 5PY -0.03678 -0.04178 0.03006 -0.01472 0.05602
|
|
145 5PZ 0.00357 -0.06453 -0.03725 0.06754 0.00000
|
|
146 6PX 3.81259 0.68987 -0.11719 -0.79709 -1.54031
|
|
147 6PY -0.64913 0.11719 -0.82519 0.46020 -2.66790
|
|
148 6PZ 1.42101 2.86434 1.65373 -2.64483 0.00000
|
|
149 7PX 2.37487 1.57449 -0.52890 -0.90337 -0.35196
|
|
150 7PY 0.41145 0.52890 -2.18521 0.52156 -0.60961
|
|
151 7PZ 2.13456 0.33096 0.19108 -2.24615 0.00000
|
|
152 8D 0 0.03765 -0.01859 -0.01073 0.04811 0.00000
|
|
153 8D+1 -0.05125 -0.06789 -0.03487 0.02105 0.00778
|
|
154 8D-1 0.01822 0.03487 0.02762 -0.01215 0.01347
|
|
155 8D+2 -0.05403 -0.02650 0.00092 -0.01280 0.01887
|
|
156 8D-2 0.04710 0.02967 0.02650 0.02217 0.01089
|
|
157 9D 0 0.29899 0.20322 0.11733 0.50389 0.00000
|
|
158 9D+1 -0.50691 -0.82983 -0.03071 0.83121 0.37740
|
|
159 9D-1 0.23783 0.03071 0.79437 -0.47990 0.65368
|
|
160 9D+2 -0.87366 -0.27351 0.47640 0.26178 0.16821
|
|
161 9D-2 0.19590 -0.16058 0.27351 -0.45342 0.09711
|
|
162 6 H 1S 0.00000 0.00000 0.05222 0.01602 0.00000
|
|
163 2S 0.00000 0.00000 -2.24254 -2.78457 0.00000
|
|
164 3S 0.00000 0.00000 -6.21837 -2.78889 0.00000
|
|
165 4S 0.00000 0.00000 0.12447 -0.08093 0.00000
|
|
166 5PX 0.06391 -0.05418 0.00000 0.00000 0.06469
|
|
167 5PY 0.00000 0.00000 -0.04230 0.02943 0.00000
|
|
168 5PZ 0.00000 0.00000 0.07451 0.06754 0.00000
|
|
169 6PX -2.68827 0.89285 0.00000 0.00000 -3.08063
|
|
170 6PY 0.00000 0.00000 -0.62220 -0.92040 0.00000
|
|
171 6PZ 0.00000 0.00000 -3.30746 -2.64483 0.00000
|
|
172 7PX -3.08752 2.49057 0.00000 0.00000 -0.70392
|
|
173 7PY 0.00000 0.00000 -1.26913 -1.04312 0.00000
|
|
174 7PZ 0.00000 0.00000 -0.38215 -2.24615 0.00000
|
|
175 8D 0 0.00000 0.00000 -0.02147 -0.04811 0.00000
|
|
176 8D+1 -0.01969 0.00749 0.00000 0.00000 -0.01556
|
|
177 8D-1 0.00000 0.00000 -0.08802 -0.02431 0.00000
|
|
178 8D+2 0.00000 0.00000 0.04497 -0.02560 0.00000
|
|
179 8D-2 -0.04647 0.01622 0.00000 0.00000 -0.02179
|
|
180 9D 0 0.00000 0.00000 0.23466 -0.50389 0.00000
|
|
181 9D+1 -0.09498 0.77664 0.00000 0.00000 -0.75481
|
|
182 9D-1 0.00000 0.00000 -0.84756 -0.95980 0.00000
|
|
183 9D+2 0.00000 0.00000 -0.00267 0.52357 0.00000
|
|
184 9D-2 -1.31732 0.63431 0.00000 0.00000 -0.19423
|
|
185 7 H 1S 0.06177 -0.04522 -0.02611 0.01602 0.00000
|
|
186 2S -9.60636 1.94210 1.12127 -2.78457 0.00000
|
|
187 3S -7.23298 5.38526 3.10918 -2.78889 0.00000
|
|
188 4S 0.43937 -0.10779 -0.06223 -0.08093 0.00000
|
|
189 5PX 0.00020 0.01818 0.04178 0.02549 -0.03234
|
|
190 5PY 0.03678 -0.04178 0.03006 -0.01472 -0.05602
|
|
191 5PZ -0.00357 -0.06453 -0.03725 0.06754 0.00000
|
|
192 6PX -3.81259 0.68987 -0.11719 -0.79709 1.54031
|
|
193 6PY 0.64913 0.11719 -0.82519 0.46020 2.66790
|
|
194 6PZ -1.42101 2.86434 1.65373 -2.64483 0.00000
|
|
195 7PX -2.37487 1.57449 -0.52890 -0.90337 0.35196
|
|
196 7PY -0.41145 0.52890 -2.18521 0.52156 0.60961
|
|
197 7PZ -2.13456 0.33096 0.19108 -2.24615 0.00000
|
|
198 8D 0 0.03765 0.01859 0.01073 -0.04811 0.00000
|
|
199 8D+1 -0.05125 0.06789 0.03487 -0.02105 0.00778
|
|
200 8D-1 0.01822 -0.03487 -0.02762 0.01215 0.01347
|
|
201 8D+2 -0.05403 0.02650 -0.00092 0.01280 0.01887
|
|
202 8D-2 0.04710 -0.02967 -0.02650 -0.02217 0.01089
|
|
203 9D 0 0.29899 -0.20322 -0.11733 -0.50389 0.00000
|
|
204 9D+1 -0.50691 0.82983 0.03071 -0.83121 0.37740
|
|
205 9D-1 0.23783 -0.03071 -0.79437 0.47990 0.65368
|
|
206 9D+2 -0.87366 0.27351 -0.47640 -0.26178 0.16821
|
|
207 9D-2 0.19590 0.16058 -0.27351 0.45342 0.09711
|
|
208 8 H 1S -0.06177 0.04522 -0.02611 0.01602 0.00000
|
|
209 2S 9.60636 -1.94210 1.12127 -2.78457 0.00000
|
|
210 3S 7.23298 -5.38526 3.10918 -2.78889 0.00000
|
|
211 4S -0.43937 0.10779 -0.06223 -0.08093 0.00000
|
|
212 5PX 0.00020 0.01818 -0.04178 -0.02549 -0.03234
|
|
213 5PY -0.03678 0.04178 0.03006 -0.01472 0.05602
|
|
214 5PZ 0.00357 0.06453 -0.03725 0.06754 0.00000
|
|
215 6PX -3.81259 0.68987 0.11719 0.79709 1.54031
|
|
216 6PY -0.64913 -0.11719 -0.82519 0.46020 -2.66790
|
|
217 6PZ 1.42101 -2.86434 1.65373 -2.64483 0.00000
|
|
218 7PX -2.37487 1.57449 0.52890 0.90337 0.35196
|
|
219 7PY 0.41145 -0.52890 -2.18521 0.52156 -0.60961
|
|
220 7PZ 2.13456 -0.33096 0.19108 -2.24615 0.00000
|
|
221 8D 0 -0.03765 -0.01859 0.01073 -0.04811 0.00000
|
|
222 8D+1 -0.05125 0.06789 -0.03487 0.02105 0.00778
|
|
223 8D-1 -0.01822 0.03487 -0.02762 0.01215 -0.01347
|
|
224 8D+2 0.05403 -0.02650 -0.00092 0.01280 -0.01887
|
|
225 8D-2 0.04710 -0.02967 0.02650 0.02217 0.01089
|
|
226 9D 0 -0.29899 0.20322 -0.11733 -0.50389 0.00000
|
|
227 9D+1 -0.50691 0.82983 -0.03071 0.83121 0.37740
|
|
228 9D-1 -0.23783 0.03071 -0.79437 0.47990 -0.65368
|
|
229 9D+2 0.87366 -0.27351 -0.47640 -0.26178 -0.16821
|
|
230 9D-2 0.19590 0.16058 0.27351 -0.45342 0.09711
|
|
141 142 143 144 145
|
|
(EG)--V (EG)--V (A2U)--V (A1G)--V (A2U)--V
|
|
Eigenvalues -- 2.40048 2.40048 2.61821 2.84608 3.09704
|
|
1 1 C 1S 0.00000 0.00000 0.01416 0.08510 -0.06027
|
|
2 2S 0.00000 0.00000 -1.09286 -1.61660 0.76089
|
|
3 3S 0.00000 0.00000 -1.69658 -1.87864 0.31056
|
|
4 4S 0.00000 0.00000 54.94953 15.81992 26.63977
|
|
5 5S 0.00000 0.00000 7.88239 1.43926 2.96119
|
|
6 6PX -0.01898 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.01898 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.03209 0.15511 -0.13339
|
|
9 7PX 2.68494 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 -2.68494 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 2.09610 1.61709 0.46682
|
|
12 8PX 8.91129 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 -8.91129 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 -14.22491 3.10244 -5.55081
|
|
15 9PX 0.85197 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 -0.85197 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 -2.16724 0.26152 -0.14247
|
|
18 10D 0 0.00000 0.00000 -0.11586 0.14591 -0.01844
|
|
19 10D+1 0.00498 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.00498 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00303 0.00000 0.00000 0.00000
|
|
22 10D-2 -0.00303 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -3.83565 -0.77820 0.76492
|
|
24 11D+1 6.45006 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 -6.45006 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 1.72448 0.00000 0.00000 0.00000
|
|
27 11D-2 -1.72448 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 1.79762 -1.02075 0.57002
|
|
29 12D+1 0.57794 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 -0.57794 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 1.50013 0.00000 0.00000 0.00000
|
|
32 12D-2 -1.50013 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.43217 0.02468 -0.30649
|
|
34 13F+1 0.00759 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 -0.00759 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.12549 0.00000 0.00000 0.00000
|
|
37 13F-2 -0.12549 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.39485 -0.26154 -0.58271
|
|
40 14F 0 0.00000 0.00000 0.15830 -1.96180 -1.21796
|
|
41 14F+1 -0.31189 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.31189 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 1.28405 0.00000 0.00000 0.00000
|
|
44 14F-2 -1.28405 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 -2.82992 -0.88684 0.49864
|
|
47 2 C 1S 0.00000 0.00000 -0.01416 0.08510 0.06027
|
|
48 2S 0.00000 0.00000 1.09286 -1.61660 -0.76089
|
|
49 3S 0.00000 0.00000 1.69658 -1.87864 -0.31056
|
|
50 4S 0.00000 0.00000 -54.94953 15.81992 -26.63977
|
|
51 5S 0.00000 0.00000 -7.88239 1.43926 -2.96119
|
|
52 6PX 0.01898 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 -0.01898 0.00000 0.00000 0.00000
|
|
54 6PZ 0.00000 0.00000 0.03209 -0.15511 -0.13339
|
|
55 7PX -2.68494 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 2.68494 0.00000 0.00000 0.00000
|
|
57 7PZ 0.00000 0.00000 2.09610 -1.61709 0.46682
|
|
58 8PX -8.91129 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 8.91129 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00000 0.00000 -14.22491 -3.10244 -5.55081
|
|
61 9PX -0.85197 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.85197 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00000 0.00000 -2.16724 -0.26152 -0.14247
|
|
64 10D 0 0.00000 0.00000 0.11586 0.14591 0.01844
|
|
65 10D+1 0.00498 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 -0.00498 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00303 0.00000 0.00000 0.00000
|
|
68 10D-2 -0.00303 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 3.83565 -0.77820 -0.76492
|
|
70 11D+1 6.45006 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 -6.45006 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 1.72448 0.00000 0.00000 0.00000
|
|
73 11D-2 -1.72448 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 -1.79762 -1.02075 -0.57002
|
|
75 12D+1 0.57794 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 -0.57794 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 1.50013 0.00000 0.00000 0.00000
|
|
78 12D-2 -1.50013 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 -0.43217 -0.02468 -0.30649
|
|
80 13F+1 -0.00759 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00759 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 -0.12549 0.00000 0.00000 0.00000
|
|
83 13F-2 0.12549 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 -0.39485 0.26154 -0.58271
|
|
86 14F 0 0.00000 0.00000 0.15830 1.96180 -1.21796
|
|
87 14F+1 0.31189 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 -0.31189 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 -1.28405 0.00000 0.00000 0.00000
|
|
90 14F-2 1.28405 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 -2.82992 0.88684 0.49864
|
|
93 3 H 1S 0.00000 -0.11116 0.17474 0.08490 0.44164
|
|
94 2S 0.00000 8.23092 -8.87564 -4.41893 -3.70909
|
|
95 3S 0.00000 9.62808 -3.63290 -2.96575 -2.13546
|
|
96 4S 0.00000 0.65112 0.42502 -0.07618 -0.15309
|
|
97 5PX 0.03208 0.00000 0.00000 0.00000 0.00000
|
|
98 5PY 0.00000 -0.00728 0.11774 0.08751 0.06467
|
|
99 5PZ 0.00000 -0.09299 -0.01105 0.06477 0.04367
|
|
100 6PX -0.46421 0.00000 0.00000 0.00000 0.00000
|
|
101 6PY 0.00000 -3.34362 1.09070 0.48713 1.10265
|
|
102 6PZ 0.00000 1.29937 2.28736 0.03642 -0.06805
|
|
103 7PX 0.26773 0.00000 0.00000 0.00000 0.00000
|
|
104 7PY 0.00000 -2.07101 0.56934 0.03451 0.56637
|
|
105 7PZ 0.00000 0.09162 0.98545 0.07984 0.07544
|
|
106 8D 0 0.00000 -0.04078 0.06304 0.00883 0.00922
|
|
107 8D+1 0.00900 0.00000 0.00000 0.00000 0.00000
|
|
108 8D-1 0.00000 0.02273 -0.12295 -0.13679 -0.07152
|
|
109 8D+2 0.00000 -0.06679 0.16057 0.07717 0.01833
|
|
110 8D-2 -0.01051 0.00000 0.00000 0.00000 0.00000
|
|
111 9D 0 0.00000 -1.03115 -0.52914 0.08371 0.56470
|
|
112 9D+1 -0.05338 0.00000 0.00000 0.00000 0.00000
|
|
113 9D-1 0.00000 -0.66544 0.05388 0.18373 0.00239
|
|
114 9D+2 0.00000 -0.50309 -0.40176 -0.58549 -0.25021
|
|
115 9D-2 0.23161 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S -0.09626 0.05558 0.17474 0.08490 0.44164
|
|
117 2S 7.12819 -4.11546 -8.87564 -4.41893 -3.70909
|
|
118 3S 8.33816 -4.81404 -3.63290 -2.96575 -2.13546
|
|
119 4S 0.56389 -0.32556 0.42502 -0.07618 -0.15309
|
|
120 5PX 0.01348 0.01074 -0.10196 -0.07579 -0.05601
|
|
121 5PY -0.01074 -0.02588 -0.05887 -0.04376 -0.03234
|
|
122 5PZ -0.08053 0.04649 -0.01105 0.06477 0.04367
|
|
123 6PX 2.39167 -1.64884 -0.94457 -0.42186 -0.95492
|
|
124 6PY 1.64884 -0.48775 -0.54535 -0.24356 -0.55133
|
|
125 6PZ 1.12529 -0.64969 2.28736 0.03642 -0.06805
|
|
126 7PX 1.62019 -0.78084 -0.49306 -0.02989 -0.49049
|
|
127 7PY 0.78084 -0.71855 -0.28467 -0.01725 -0.28319
|
|
128 7PZ 0.07934 -0.04581 0.98545 0.07984 0.07544
|
|
129 8D 0 -0.03531 0.02039 0.06304 0.00883 0.00922
|
|
130 8D+1 -0.01480 0.01374 0.10648 0.11846 0.06194
|
|
131 8D-1 -0.01374 -0.00107 0.06147 0.06840 0.03576
|
|
132 8D+2 0.03347 -0.00882 -0.08029 -0.03858 -0.00916
|
|
133 8D-2 0.04747 -0.03347 -0.13906 -0.06683 -0.01587
|
|
134 9D 0 -0.89300 0.51558 -0.52914 0.08371 0.56470
|
|
135 9D+1 0.48573 -0.31126 -0.04666 -0.15912 -0.00207
|
|
136 9D-1 0.31126 -0.12633 -0.02694 -0.09187 -0.00120
|
|
137 9D+2 0.11755 -0.29948 0.20088 0.29275 0.12511
|
|
138 9D-2 0.43522 -0.11755 0.34793 0.50705 0.21669
|
|
139 5 H 1S 0.09626 0.05558 0.17474 0.08490 0.44164
|
|
140 2S -7.12819 -4.11546 -8.87564 -4.41893 -3.70909
|
|
141 3S -8.33816 -4.81404 -3.63290 -2.96575 -2.13546
|
|
142 4S -0.56389 -0.32556 0.42502 -0.07618 -0.15309
|
|
143 5PX 0.01348 -0.01074 0.10196 0.07579 0.05601
|
|
144 5PY 0.01074 -0.02588 -0.05887 -0.04376 -0.03234
|
|
145 5PZ 0.08053 0.04649 -0.01105 0.06477 0.04367
|
|
146 6PX 2.39167 1.64884 0.94457 0.42186 0.95492
|
|
147 6PY -1.64884 -0.48775 -0.54535 -0.24356 -0.55133
|
|
148 6PZ -1.12529 -0.64969 2.28736 0.03642 -0.06805
|
|
149 7PX 1.62019 0.78084 0.49306 0.02989 0.49049
|
|
150 7PY -0.78084 -0.71855 -0.28467 -0.01725 -0.28319
|
|
151 7PZ -0.07934 -0.04581 0.98545 0.07984 0.07544
|
|
152 8D 0 0.03531 0.02039 0.06304 0.00883 0.00922
|
|
153 8D+1 -0.01480 -0.01374 -0.10648 -0.11846 -0.06194
|
|
154 8D-1 0.01374 -0.00107 0.06147 0.06840 0.03576
|
|
155 8D+2 -0.03347 -0.00882 -0.08029 -0.03858 -0.00916
|
|
156 8D-2 0.04747 0.03347 0.13906 0.06683 0.01587
|
|
157 9D 0 0.89300 0.51558 -0.52914 0.08371 0.56470
|
|
158 9D+1 0.48573 0.31126 0.04666 0.15912 0.00207
|
|
159 9D-1 -0.31126 -0.12633 -0.02694 -0.09187 -0.00120
|
|
160 9D+2 -0.11755 -0.29948 0.20088 0.29275 0.12511
|
|
161 9D-2 0.43522 0.11755 -0.34793 -0.50705 -0.21669
|
|
162 6 H 1S 0.00000 -0.11116 -0.17474 0.08490 -0.44164
|
|
163 2S 0.00000 8.23092 8.87564 -4.41893 3.70909
|
|
164 3S 0.00000 9.62808 3.63290 -2.96575 2.13546
|
|
165 4S 0.00000 0.65112 -0.42502 -0.07618 0.15309
|
|
166 5PX -0.03208 0.00000 0.00000 0.00000 0.00000
|
|
167 5PY 0.00000 0.00728 0.11774 -0.08751 0.06467
|
|
168 5PZ 0.00000 0.09299 -0.01105 -0.06477 0.04367
|
|
169 6PX 0.46421 0.00000 0.00000 0.00000 0.00000
|
|
170 6PY 0.00000 3.34362 1.09070 -0.48713 1.10265
|
|
171 6PZ 0.00000 -1.29937 2.28736 -0.03642 -0.06805
|
|
172 7PX -0.26773 0.00000 0.00000 0.00000 0.00000
|
|
173 7PY 0.00000 2.07101 0.56934 -0.03451 0.56637
|
|
174 7PZ 0.00000 -0.09162 0.98545 -0.07984 0.07544
|
|
175 8D 0 0.00000 -0.04078 -0.06304 0.00883 -0.00922
|
|
176 8D+1 0.00900 0.00000 0.00000 0.00000 0.00000
|
|
177 8D-1 0.00000 0.02273 0.12295 -0.13679 0.07152
|
|
178 8D+2 0.00000 -0.06679 -0.16057 0.07717 -0.01833
|
|
179 8D-2 -0.01051 0.00000 0.00000 0.00000 0.00000
|
|
180 9D 0 0.00000 -1.03115 0.52914 0.08371 -0.56470
|
|
181 9D+1 -0.05338 0.00000 0.00000 0.00000 0.00000
|
|
182 9D-1 0.00000 -0.66544 -0.05388 0.18373 -0.00239
|
|
183 9D+2 0.00000 -0.50309 0.40176 -0.58549 0.25021
|
|
184 9D-2 0.23161 0.00000 0.00000 0.00000 0.00000
|
|
185 7 H 1S 0.09626 0.05558 -0.17474 0.08490 -0.44164
|
|
186 2S -7.12819 -4.11546 8.87564 -4.41893 3.70909
|
|
187 3S -8.33816 -4.81404 3.63290 -2.96575 2.13546
|
|
188 4S -0.56389 -0.32556 -0.42502 -0.07618 0.15309
|
|
189 5PX -0.01348 0.01074 0.10196 -0.07579 0.05601
|
|
190 5PY -0.01074 0.02588 -0.05887 0.04376 -0.03234
|
|
191 5PZ -0.08053 -0.04649 -0.01105 -0.06477 0.04367
|
|
192 6PX -2.39167 -1.64884 0.94457 -0.42186 0.95492
|
|
193 6PY 1.64884 0.48775 -0.54535 0.24356 -0.55133
|
|
194 6PZ 1.12529 0.64969 2.28736 -0.03642 -0.06805
|
|
195 7PX -1.62019 -0.78084 0.49306 -0.02989 0.49049
|
|
196 7PY 0.78084 0.71855 -0.28467 0.01725 -0.28319
|
|
197 7PZ 0.07934 0.04581 0.98545 -0.07984 0.07544
|
|
198 8D 0 0.03531 0.02039 -0.06304 0.00883 -0.00922
|
|
199 8D+1 -0.01480 -0.01374 0.10648 -0.11846 0.06194
|
|
200 8D-1 0.01374 -0.00107 -0.06147 0.06840 -0.03576
|
|
201 8D+2 -0.03347 -0.00882 0.08029 -0.03858 0.00916
|
|
202 8D-2 0.04747 0.03347 -0.13906 0.06683 -0.01587
|
|
203 9D 0 0.89300 0.51558 0.52914 0.08371 -0.56470
|
|
204 9D+1 0.48573 0.31126 -0.04666 0.15912 -0.00207
|
|
205 9D-1 -0.31126 -0.12633 0.02694 -0.09187 0.00120
|
|
206 9D+2 -0.11755 -0.29948 -0.20088 0.29275 -0.12511
|
|
207 9D-2 0.43522 0.11755 0.34793 -0.50705 0.21669
|
|
208 8 H 1S -0.09626 0.05558 -0.17474 0.08490 -0.44164
|
|
209 2S 7.12819 -4.11546 8.87564 -4.41893 3.70909
|
|
210 3S 8.33816 -4.81404 3.63290 -2.96575 2.13546
|
|
211 4S 0.56389 -0.32556 -0.42502 -0.07618 0.15309
|
|
212 5PX -0.01348 -0.01074 -0.10196 0.07579 -0.05601
|
|
213 5PY 0.01074 0.02588 -0.05887 0.04376 -0.03234
|
|
214 5PZ 0.08053 -0.04649 -0.01105 -0.06477 0.04367
|
|
215 6PX -2.39167 1.64884 -0.94457 0.42186 -0.95492
|
|
216 6PY -1.64884 0.48775 -0.54535 0.24356 -0.55133
|
|
217 6PZ -1.12529 0.64969 2.28736 -0.03642 -0.06805
|
|
218 7PX -1.62019 0.78084 -0.49306 0.02989 -0.49049
|
|
219 7PY -0.78084 0.71855 -0.28467 0.01725 -0.28319
|
|
220 7PZ -0.07934 0.04581 0.98545 -0.07984 0.07544
|
|
221 8D 0 -0.03531 0.02039 -0.06304 0.00883 -0.00922
|
|
222 8D+1 -0.01480 0.01374 -0.10648 0.11846 -0.06194
|
|
223 8D-1 -0.01374 -0.00107 -0.06147 0.06840 -0.03576
|
|
224 8D+2 0.03347 -0.00882 0.08029 -0.03858 0.00916
|
|
225 8D-2 0.04747 -0.03347 0.13906 -0.06683 0.01587
|
|
226 9D 0 -0.89300 0.51558 0.52914 0.08371 -0.56470
|
|
227 9D+1 0.48573 -0.31126 0.04666 -0.15912 0.00207
|
|
228 9D-1 0.31126 -0.12633 0.02694 -0.09187 0.00120
|
|
229 9D+2 0.11755 -0.29948 -0.20088 0.29275 -0.12511
|
|
230 9D-2 0.43522 -0.11755 -0.34793 0.50705 -0.21669
|
|
146 147 148 149 150
|
|
(A1G)--V (A1G)--V (EU)--V (EU)--V (EG)--V
|
|
Eigenvalues -- 3.13812 3.31145 3.34231 3.34231 3.38767
|
|
1 1 C 1S -0.02916 -0.02884 0.00000 0.00000 0.00000
|
|
2 2S 0.45345 -0.48453 0.00000 0.00000 0.00000
|
|
3 3S -0.02601 -0.90291 0.00000 0.00000 0.00000
|
|
4 4S 21.45550 19.34706 0.00000 0.00000 0.00000
|
|
5 5S 2.60412 2.84598 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 -0.41739 0.10871
|
|
7 6PY 0.00000 0.00000 0.41739 0.00000 0.00000
|
|
8 6PZ -0.26000 -0.88574 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 4.04309 0.85281
|
|
10 7PY 0.00000 0.00000 -4.04309 0.00000 0.00000
|
|
11 7PZ 2.12497 4.16285 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 6.48825 6.89040
|
|
13 8PY 0.00000 0.00000 -6.48825 0.00000 0.00000
|
|
14 8PZ 3.94152 2.32997 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.34477 0.32674
|
|
16 9PY 0.00000 0.00000 -0.34477 0.00000 0.00000
|
|
17 9PZ 0.30516 0.10806 0.00000 0.00000 0.00000
|
|
18 10D 0 0.14904 -0.32376 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.14644 -0.12090
|
|
20 10D-1 0.00000 0.00000 0.14644 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.06104 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.06104 0.00280
|
|
23 11D 0 -1.37676 -0.17919 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 1.87319 0.42529
|
|
25 11D-1 0.00000 0.00000 -1.87319 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 1.95248 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 -1.95248 -0.30552
|
|
28 12D 0 -1.11397 0.54289 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 2.31978 -0.23110
|
|
30 12D-1 0.00000 0.00000 -2.31978 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 3.77042 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 -3.77042 -2.09717
|
|
33 13F 0 -0.50019 -0.14516 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.17191 -0.16405
|
|
35 13F-1 0.00000 0.00000 -0.17191 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.45068 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 -0.45068 -0.71684
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 -0.54195 -0.15854 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.28230 -1.41661 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 -0.18234 0.79211
|
|
42 14F-1 0.00000 0.00000 0.18234 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 -1.24073 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 1.24073 0.91181
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.34911 -1.73051 0.00000 0.00000 0.00000
|
|
47 2 C 1S -0.02916 -0.02884 0.00000 0.00000 0.00000
|
|
48 2S 0.45345 -0.48453 0.00000 0.00000 0.00000
|
|
49 3S -0.02601 -0.90291 0.00000 0.00000 0.00000
|
|
50 4S 21.45550 19.34706 0.00000 0.00000 0.00000
|
|
51 5S 2.60412 2.84598 0.00000 0.00000 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 -0.41739 -0.10871
|
|
53 6PY 0.00000 0.00000 0.41739 0.00000 0.00000
|
|
54 6PZ 0.26000 0.88574 0.00000 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 4.04309 -0.85281
|
|
56 7PY 0.00000 0.00000 -4.04309 0.00000 0.00000
|
|
57 7PZ -2.12497 -4.16285 0.00000 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 6.48825 -6.89040
|
|
59 8PY 0.00000 0.00000 -6.48825 0.00000 0.00000
|
|
60 8PZ -3.94152 -2.32997 0.00000 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 0.34477 -0.32674
|
|
62 9PY 0.00000 0.00000 -0.34477 0.00000 0.00000
|
|
63 9PZ -0.30516 -0.10806 0.00000 0.00000 0.00000
|
|
64 10D 0 0.14904 -0.32376 0.00000 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.14644 -0.12090
|
|
66 10D-1 0.00000 0.00000 -0.14644 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.06104 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 -0.06104 0.00280
|
|
69 11D 0 -1.37676 -0.17919 0.00000 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 -1.87319 0.42529
|
|
71 11D-1 0.00000 0.00000 1.87319 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 -1.95248 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 1.95248 -0.30552
|
|
74 12D 0 -1.11397 0.54289 0.00000 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 -2.31978 -0.23110
|
|
76 12D-1 0.00000 0.00000 2.31978 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 -3.77042 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 3.77042 -2.09717
|
|
79 13F 0 0.50019 0.14516 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.17191 0.16405
|
|
81 13F-1 0.00000 0.00000 -0.17191 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.45068 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 -0.45068 0.71684
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.54195 0.15854 0.00000 0.00000 0.00000
|
|
86 14F 0 0.28230 1.41661 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 -0.18234 -0.79211
|
|
88 14F-1 0.00000 0.00000 0.18234 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 -1.24073 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 1.24073 -0.91181
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.34911 1.73051 0.00000 0.00000 0.00000
|
|
93 3 H 1S 0.43113 -0.10784 -0.76519 0.00000 0.00000
|
|
94 2S -4.98217 -5.29389 6.15552 0.00000 0.00000
|
|
95 3S -5.14691 -4.32584 9.50074 0.00000 0.00000
|
|
96 4S -0.21292 -0.20621 0.35824 0.00000 0.00000
|
|
97 5PX 0.00000 0.00000 0.00000 -0.00456 -0.04047
|
|
98 5PY 0.07466 -0.04011 -0.20714 0.00000 0.00000
|
|
99 5PZ 0.07701 -0.03548 -0.09705 0.00000 0.00000
|
|
100 6PX 0.00000 0.00000 0.00000 -0.48204 -0.20668
|
|
101 6PY 1.35953 1.32504 -2.09182 0.00000 0.00000
|
|
102 6PZ 0.61340 0.39479 -0.83831 0.00000 0.00000
|
|
103 7PX 0.00000 0.00000 0.00000 1.01828 0.92331
|
|
104 7PY 0.83570 0.72454 -1.69361 0.00000 0.00000
|
|
105 7PZ 0.48994 -0.03351 0.70080 0.00000 0.00000
|
|
106 8D 0 0.03597 0.12706 -0.01372 0.00000 0.00000
|
|
107 8D+1 0.00000 0.00000 0.00000 -0.02005 -0.06292
|
|
108 8D-1 -0.09352 -0.11122 0.02712 0.00000 0.00000
|
|
109 8D+2 0.07960 0.15365 -0.08674 0.00000 0.00000
|
|
110 8D-2 0.00000 0.00000 0.00000 -0.11023 -0.02329
|
|
111 9D 0 -0.12788 -0.10868 -0.35071 0.00000 0.00000
|
|
112 9D+1 0.00000 0.00000 0.00000 -0.44695 -0.64848
|
|
113 9D-1 0.11517 0.36430 -0.02960 0.00000 0.00000
|
|
114 9D+2 -0.25711 -0.04451 -0.31728 0.00000 0.00000
|
|
115 9D-2 0.00000 0.00000 0.00000 0.27129 0.00912
|
|
116 4 H 1S 0.43113 -0.10784 0.38260 -0.66268 -0.53690
|
|
117 2S -4.98217 -5.29389 -3.07776 5.33084 2.19501
|
|
118 3S -5.14691 -4.32584 -4.75037 8.22788 6.72002
|
|
119 4S -0.21292 -0.20621 -0.17912 0.31024 0.14939
|
|
120 5PX -0.06466 0.03474 -0.09167 0.15421 0.09833
|
|
121 5PY -0.03733 0.02006 -0.04836 0.09167 0.08014
|
|
122 5PZ 0.07701 -0.03548 0.04853 -0.08405 -0.04282
|
|
123 6PX -1.17739 -1.14752 -1.11451 1.44836 0.51089
|
|
124 6PY -0.67977 -0.66252 -0.16143 1.11451 0.41429
|
|
125 6PZ 0.61340 0.39479 0.41916 -0.72600 -0.07408
|
|
126 7PX -0.72374 -0.62747 -0.29242 1.52477 1.01302
|
|
127 7PY -0.41785 -0.36227 -1.18711 0.29242 0.05179
|
|
128 7PZ 0.48994 -0.03351 -0.35040 0.60691 -0.84795
|
|
129 8D 0 0.03597 0.12706 0.00686 -0.01188 -0.05604
|
|
130 8D+1 0.08099 0.09632 0.00306 -0.02536 0.00936
|
|
131 8D-1 0.04676 0.05561 0.02182 -0.00306 0.04173
|
|
132 8D+2 -0.03980 -0.07683 0.06099 0.08529 0.03539
|
|
133 8D-2 -0.06894 -0.13307 -0.08529 0.03750 0.03801
|
|
134 9D 0 -0.12788 -0.10868 0.17535 -0.30372 0.07779
|
|
135 9D+1 -0.09974 -0.31549 -0.20635 -0.08953 0.03179
|
|
136 9D-1 -0.05759 -0.18215 0.32781 0.20635 0.39276
|
|
137 9D+2 0.12855 0.02226 -0.28279 0.01991 0.04444
|
|
138 9D-2 0.22266 0.03855 -0.01991 0.30578 0.08610
|
|
139 5 H 1S 0.43113 -0.10784 0.38260 0.66268 0.53690
|
|
140 2S -4.98217 -5.29389 -3.07776 -5.33084 -2.19501
|
|
141 3S -5.14691 -4.32584 -4.75037 -8.22788 -6.72002
|
|
142 4S -0.21292 -0.20621 -0.17912 -0.31024 -0.14939
|
|
143 5PX 0.06466 -0.03474 0.09167 0.15421 0.09833
|
|
144 5PY -0.03733 0.02006 -0.04836 -0.09167 -0.08014
|
|
145 5PZ 0.07701 -0.03548 0.04853 0.08405 0.04282
|
|
146 6PX 1.17739 1.14752 1.11451 1.44836 0.51089
|
|
147 6PY -0.67977 -0.66252 -0.16143 -1.11451 -0.41429
|
|
148 6PZ 0.61340 0.39479 0.41916 0.72600 0.07408
|
|
149 7PX 0.72374 0.62747 0.29242 1.52477 1.01302
|
|
150 7PY -0.41785 -0.36227 -1.18711 -0.29242 -0.05179
|
|
151 7PZ 0.48994 -0.03351 -0.35040 -0.60691 0.84795
|
|
152 8D 0 0.03597 0.12706 0.00686 0.01188 0.05604
|
|
153 8D+1 -0.08099 -0.09632 -0.00306 -0.02536 0.00936
|
|
154 8D-1 0.04676 0.05561 0.02182 0.00306 -0.04173
|
|
155 8D+2 -0.03980 -0.07683 0.06099 -0.08529 -0.03539
|
|
156 8D-2 0.06894 0.13307 0.08529 0.03750 0.03801
|
|
157 9D 0 -0.12788 -0.10868 0.17535 0.30372 -0.07779
|
|
158 9D+1 0.09974 0.31549 0.20635 -0.08953 0.03179
|
|
159 9D-1 -0.05759 -0.18215 0.32781 -0.20635 -0.39276
|
|
160 9D+2 0.12855 0.02226 -0.28279 -0.01991 -0.04444
|
|
161 9D-2 -0.22266 -0.03855 0.01991 0.30578 0.08610
|
|
162 6 H 1S 0.43113 -0.10784 0.76519 0.00000 0.00000
|
|
163 2S -4.98217 -5.29389 -6.15552 0.00000 0.00000
|
|
164 3S -5.14691 -4.32584 -9.50074 0.00000 0.00000
|
|
165 4S -0.21292 -0.20621 -0.35824 0.00000 0.00000
|
|
166 5PX 0.00000 0.00000 0.00000 -0.00456 0.04047
|
|
167 5PY -0.07466 0.04011 -0.20714 0.00000 0.00000
|
|
168 5PZ -0.07701 0.03548 -0.09705 0.00000 0.00000
|
|
169 6PX 0.00000 0.00000 0.00000 -0.48204 0.20668
|
|
170 6PY -1.35953 -1.32504 -2.09182 0.00000 0.00000
|
|
171 6PZ -0.61340 -0.39479 -0.83831 0.00000 0.00000
|
|
172 7PX 0.00000 0.00000 0.00000 1.01828 -0.92331
|
|
173 7PY -0.83570 -0.72454 -1.69361 0.00000 0.00000
|
|
174 7PZ -0.48994 0.03351 0.70080 0.00000 0.00000
|
|
175 8D 0 0.03597 0.12706 0.01372 0.00000 0.00000
|
|
176 8D+1 0.00000 0.00000 0.00000 0.02005 -0.06292
|
|
177 8D-1 -0.09352 -0.11122 -0.02712 0.00000 0.00000
|
|
178 8D+2 0.07960 0.15365 0.08674 0.00000 0.00000
|
|
179 8D-2 0.00000 0.00000 0.00000 0.11023 -0.02329
|
|
180 9D 0 -0.12788 -0.10868 0.35071 0.00000 0.00000
|
|
181 9D+1 0.00000 0.00000 0.00000 0.44695 -0.64848
|
|
182 9D-1 0.11517 0.36430 0.02960 0.00000 0.00000
|
|
183 9D+2 -0.25711 -0.04451 0.31728 0.00000 0.00000
|
|
184 9D-2 0.00000 0.00000 0.00000 -0.27129 0.00912
|
|
185 7 H 1S 0.43113 -0.10784 -0.38260 -0.66268 0.53690
|
|
186 2S -4.98217 -5.29389 3.07776 5.33084 -2.19501
|
|
187 3S -5.14691 -4.32584 4.75037 8.22788 -6.72002
|
|
188 4S -0.21292 -0.20621 0.17912 0.31024 -0.14939
|
|
189 5PX -0.06466 0.03474 0.09167 0.15421 -0.09833
|
|
190 5PY 0.03733 -0.02006 -0.04836 -0.09167 0.08014
|
|
191 5PZ -0.07701 0.03548 0.04853 0.08405 -0.04282
|
|
192 6PX -1.17739 -1.14752 1.11451 1.44836 -0.51089
|
|
193 6PY 0.67977 0.66252 -0.16143 -1.11451 0.41429
|
|
194 6PZ -0.61340 -0.39479 0.41916 0.72600 -0.07408
|
|
195 7PX -0.72374 -0.62747 0.29242 1.52477 -1.01302
|
|
196 7PY 0.41785 0.36227 -1.18711 -0.29242 0.05179
|
|
197 7PZ -0.48994 0.03351 -0.35040 -0.60691 -0.84795
|
|
198 8D 0 0.03597 0.12706 -0.00686 -0.01188 0.05604
|
|
199 8D+1 -0.08099 -0.09632 0.00306 0.02536 0.00936
|
|
200 8D-1 0.04676 0.05561 -0.02182 -0.00306 -0.04173
|
|
201 8D+2 -0.03980 -0.07683 -0.06099 0.08529 -0.03539
|
|
202 8D-2 0.06894 0.13307 -0.08529 -0.03750 0.03801
|
|
203 9D 0 -0.12788 -0.10868 -0.17535 -0.30372 -0.07779
|
|
204 9D+1 0.09974 0.31549 -0.20635 0.08953 0.03179
|
|
205 9D-1 -0.05759 -0.18215 -0.32781 0.20635 -0.39276
|
|
206 9D+2 0.12855 0.02226 0.28279 0.01991 -0.04444
|
|
207 9D-2 -0.22266 -0.03855 -0.01991 -0.30578 0.08610
|
|
208 8 H 1S 0.43113 -0.10784 -0.38260 0.66268 -0.53690
|
|
209 2S -4.98217 -5.29389 3.07776 -5.33084 2.19501
|
|
210 3S -5.14691 -4.32584 4.75037 -8.22788 6.72002
|
|
211 4S -0.21292 -0.20621 0.17912 -0.31024 0.14939
|
|
212 5PX 0.06466 -0.03474 -0.09167 0.15421 -0.09833
|
|
213 5PY 0.03733 -0.02006 -0.04836 0.09167 -0.08014
|
|
214 5PZ -0.07701 0.03548 0.04853 -0.08405 0.04282
|
|
215 6PX 1.17739 1.14752 -1.11451 1.44836 -0.51089
|
|
216 6PY 0.67977 0.66252 -0.16143 1.11451 -0.41429
|
|
217 6PZ -0.61340 -0.39479 0.41916 -0.72600 0.07408
|
|
218 7PX 0.72374 0.62747 -0.29242 1.52477 -1.01302
|
|
219 7PY 0.41785 0.36227 -1.18711 0.29242 -0.05179
|
|
220 7PZ -0.48994 0.03351 -0.35040 0.60691 0.84795
|
|
221 8D 0 0.03597 0.12706 -0.00686 0.01188 -0.05604
|
|
222 8D+1 0.08099 0.09632 -0.00306 0.02536 0.00936
|
|
223 8D-1 0.04676 0.05561 -0.02182 0.00306 0.04173
|
|
224 8D+2 -0.03980 -0.07683 -0.06099 -0.08529 0.03539
|
|
225 8D-2 -0.06894 -0.13307 0.08529 -0.03750 0.03801
|
|
226 9D 0 -0.12788 -0.10868 -0.17535 0.30372 0.07779
|
|
227 9D+1 -0.09974 -0.31549 0.20635 0.08953 0.03179
|
|
228 9D-1 -0.05759 -0.18215 -0.32781 -0.20635 0.39276
|
|
229 9D+2 0.12855 0.02226 0.28279 -0.01991 0.04444
|
|
230 9D-2 0.22266 0.03855 0.01991 -0.30578 0.08610
|
|
151 152 153 154 155
|
|
(EG)--V (EU)--V (EU)--V (A1U)--V (EG)--V
|
|
Eigenvalues -- 3.38767 3.52980 3.52980 3.57861 3.58411
|
|
1 1 C 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 -0.18925 0.00000 0.00000 -0.59370
|
|
7 6PY -0.10871 0.00000 -0.18925 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.63121 0.00000 0.00000 3.79269
|
|
10 7PY -0.85281 0.00000 0.63121 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 -0.15117 0.00000 0.00000 9.27013
|
|
13 8PY -6.89040 0.00000 -0.15117 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 -0.17771 0.00000 0.00000 0.46282
|
|
16 9PY -0.32674 0.00000 -0.17771 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 0.16721 0.00000 0.00000 -0.18710
|
|
20 10D-1 0.12090 0.00000 0.16721 0.00000 0.00000
|
|
21 10D+2 -0.00280 0.00000 0.20294 0.00000 0.00000
|
|
22 10D-2 0.00000 0.20294 0.00000 0.00000 0.13075
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 -0.26867 0.00000 0.00000 2.19772
|
|
25 11D-1 -0.42529 0.00000 -0.26867 0.00000 0.00000
|
|
26 11D+2 0.30552 0.00000 -0.55010 0.00000 0.00000
|
|
27 11D-2 0.00000 -0.55010 0.00000 0.00000 -2.15438
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 1.31244 0.00000 0.00000 -1.56196
|
|
30 12D-1 0.23110 0.00000 1.31244 0.00000 0.00000
|
|
31 12D+2 2.09717 0.00000 1.29152 0.00000 0.00000
|
|
32 12D-2 0.00000 1.29152 0.00000 0.00000 -2.05003
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.58735 0.00000 0.00000 -0.30975
|
|
35 13F-1 0.16405 0.00000 0.58735 0.00000 0.00000
|
|
36 13F+2 0.71684 0.00000 0.22951 0.00000 0.00000
|
|
37 13F-2 0.00000 0.22951 0.00000 0.00000 0.24338
|
|
38 13F+3 0.00000 0.00000 0.00000 0.73317 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 -1.16488 0.00000 0.00000 -0.09113
|
|
42 14F-1 -0.79211 0.00000 -1.16488 0.00000 0.00000
|
|
43 14F+2 -0.91181 0.00000 -0.76840 0.00000 0.00000
|
|
44 14F-2 0.00000 -0.76840 0.00000 0.00000 -0.81666
|
|
45 14F+3 0.00000 0.00000 0.00000 -0.39594 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 6PX 0.00000 -0.18925 0.00000 0.00000 0.59370
|
|
53 6PY 0.10871 0.00000 -0.18925 0.00000 0.00000
|
|
54 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 7PX 0.00000 0.63121 0.00000 0.00000 -3.79269
|
|
56 7PY 0.85281 0.00000 0.63121 0.00000 0.00000
|
|
57 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 8PX 0.00000 -0.15117 0.00000 0.00000 -9.27013
|
|
59 8PY 6.89040 0.00000 -0.15117 0.00000 0.00000
|
|
60 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 9PX 0.00000 -0.17771 0.00000 0.00000 -0.46282
|
|
62 9PY 0.32674 0.00000 -0.17771 0.00000 0.00000
|
|
63 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 10D+1 0.00000 -0.16721 0.00000 0.00000 -0.18710
|
|
66 10D-1 0.12090 0.00000 -0.16721 0.00000 0.00000
|
|
67 10D+2 -0.00280 0.00000 -0.20294 0.00000 0.00000
|
|
68 10D-2 0.00000 -0.20294 0.00000 0.00000 0.13075
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11D+1 0.00000 0.26867 0.00000 0.00000 2.19772
|
|
71 11D-1 -0.42529 0.00000 0.26867 0.00000 0.00000
|
|
72 11D+2 0.30552 0.00000 0.55010 0.00000 0.00000
|
|
73 11D-2 0.00000 0.55010 0.00000 0.00000 -2.15438
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+1 0.00000 -1.31244 0.00000 0.00000 -1.56196
|
|
76 12D-1 0.23110 0.00000 -1.31244 0.00000 0.00000
|
|
77 12D+2 2.09717 0.00000 -1.29152 0.00000 0.00000
|
|
78 12D-2 0.00000 -1.29152 0.00000 0.00000 -2.05003
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.58735 0.00000 0.00000 0.30975
|
|
81 13F-1 -0.16405 0.00000 0.58735 0.00000 0.00000
|
|
82 13F+2 -0.71684 0.00000 0.22951 0.00000 0.00000
|
|
83 13F-2 0.00000 0.22951 0.00000 0.00000 -0.24338
|
|
84 13F+3 0.00000 0.00000 0.00000 0.73317 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 -1.16488 0.00000 0.00000 0.09113
|
|
88 14F-1 0.79211 0.00000 -1.16488 0.00000 0.00000
|
|
89 14F+2 0.91181 0.00000 -0.76840 0.00000 0.00000
|
|
90 14F-2 0.00000 -0.76840 0.00000 0.00000 0.81666
|
|
91 14F+3 0.00000 0.00000 0.00000 -0.39594 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 3 H 1S -0.61996 0.00000 -0.24728 0.00000 0.00000
|
|
94 2S 2.53458 0.00000 -0.34201 0.00000 0.00000
|
|
95 3S 7.75961 0.00000 1.12061 0.00000 0.00000
|
|
96 4S 0.17250 0.00000 0.19681 0.00000 0.00000
|
|
97 5PX 0.00000 0.10985 0.00000 -0.15197 0.09758
|
|
98 5PY -0.14460 0.00000 -0.09083 0.00000 0.00000
|
|
99 5PZ -0.04944 0.00000 0.17194 0.00000 0.00000
|
|
100 6PX 0.00000 0.36431 0.00000 0.41168 -0.16646
|
|
101 6PY -0.75008 0.00000 -0.06962 0.00000 0.00000
|
|
102 6PZ -0.08553 0.00000 -0.05099 0.00000 0.00000
|
|
103 7PX 0.00000 -0.76587 0.00000 0.30777 0.69040
|
|
104 7PY -1.04292 0.00000 0.28197 0.00000 0.00000
|
|
105 7PZ -0.97913 0.00000 -1.05807 0.00000 0.00000
|
|
106 8D 0 -0.06471 0.00000 -0.00731 0.00000 0.00000
|
|
107 8D+1 0.00000 0.11783 0.00000 0.14076 0.05122
|
|
108 8D-1 -0.03345 0.00000 -0.10650 0.00000 0.00000
|
|
109 8D+2 -0.05844 0.00000 -0.06620 0.00000 0.00000
|
|
110 8D-2 0.00000 -0.05249 0.00000 -0.02506 -0.13432
|
|
111 9D 0 0.08982 0.00000 0.33084 0.00000 0.00000
|
|
112 9D+1 0.00000 0.19930 0.00000 -0.03728 -0.02104
|
|
113 9D-1 -0.25855 0.00000 0.01848 0.00000 0.00000
|
|
114 9D+2 -0.11176 0.00000 -0.00467 0.00000 0.00000
|
|
115 9D-2 0.00000 -0.14071 0.00000 -0.46391 0.23221
|
|
116 4 H 1S 0.30998 0.21415 0.12364 0.00000 -0.35609
|
|
117 2S -1.26729 0.29619 0.17100 0.00000 5.80949
|
|
118 3S -3.87981 -0.97048 -0.56031 0.00000 5.66117
|
|
119 4S -0.08625 -0.17044 -0.09841 0.00000 0.29630
|
|
120 5PX -0.08014 -0.04066 -0.08690 0.07599 0.19809
|
|
121 5PY -0.00579 -0.08690 0.05968 -0.13161 0.05803
|
|
122 5PZ 0.02472 -0.14890 -0.08597 0.00000 0.04070
|
|
123 6PX -0.41429 0.03886 -0.18790 -0.20584 1.26666
|
|
124 6PY -0.03251 -0.18790 0.25583 0.35653 0.82741
|
|
125 6PZ 0.04277 0.04416 0.02550 0.00000 -0.67512
|
|
126 7PX -0.05179 0.02001 0.45373 -0.15388 0.71963
|
|
127 7PY -0.95322 0.45373 -0.50391 0.26653 0.01688
|
|
128 7PZ 0.48957 0.91632 0.52903 0.00000 -1.35942
|
|
129 8D 0 0.03236 0.00633 0.00365 0.00000 -0.03288
|
|
130 8D+1 -0.04173 -0.05042 -0.09714 -0.07038 0.03796
|
|
131 8D-1 0.03883 -0.09714 0.06175 0.12190 -0.00765
|
|
132 8D+2 0.00285 -0.00593 -0.05592 -0.02170 0.08964
|
|
133 8D-2 -0.03539 -0.06277 -0.00593 0.01253 0.02093
|
|
134 9D 0 -0.04491 -0.28651 -0.16542 0.00000 0.00672
|
|
135 9D+1 -0.39276 0.06369 -0.07829 0.01864 -0.21036
|
|
136 9D-1 0.42173 -0.07829 0.15409 -0.03229 -0.10931
|
|
137 9D+2 -0.03478 0.05891 -0.10670 -0.40176 -0.06355
|
|
138 9D-2 -0.04444 -0.03868 0.05891 0.23196 0.12213
|
|
139 5 H 1S 0.30998 -0.21415 0.12364 0.00000 0.35609
|
|
140 2S -1.26729 -0.29619 0.17100 0.00000 -5.80949
|
|
141 3S -3.87981 0.97048 -0.56031 0.00000 -5.66117
|
|
142 4S -0.08625 0.17044 -0.09841 0.00000 -0.29630
|
|
143 5PX 0.08014 -0.04066 0.08690 0.07599 0.19809
|
|
144 5PY -0.00579 0.08690 0.05968 0.13161 -0.05803
|
|
145 5PZ 0.02472 0.14890 -0.08597 0.00000 -0.04070
|
|
146 6PX 0.41429 0.03886 0.18790 -0.20584 1.26666
|
|
147 6PY -0.03251 0.18790 0.25583 -0.35653 -0.82741
|
|
148 6PZ 0.04277 -0.04416 0.02550 0.00000 0.67512
|
|
149 7PX 0.05179 0.02001 -0.45373 -0.15388 0.71963
|
|
150 7PY -0.95322 -0.45373 -0.50391 -0.26653 -0.01688
|
|
151 7PZ 0.48957 -0.91632 0.52903 0.00000 1.35942
|
|
152 8D 0 0.03236 -0.00633 0.00365 0.00000 0.03288
|
|
153 8D+1 0.04173 -0.05042 0.09714 -0.07038 0.03796
|
|
154 8D-1 0.03883 0.09714 0.06175 -0.12190 0.00765
|
|
155 8D+2 0.00285 0.00593 -0.05592 0.02170 -0.08964
|
|
156 8D-2 0.03539 -0.06277 0.00593 0.01253 0.02093
|
|
157 9D 0 -0.04491 0.28651 -0.16542 0.00000 -0.00672
|
|
158 9D+1 0.39276 0.06369 0.07829 0.01864 -0.21036
|
|
159 9D-1 0.42173 0.07829 0.15409 0.03229 0.10931
|
|
160 9D+2 -0.03478 -0.05891 -0.10670 0.40176 0.06355
|
|
161 9D-2 0.04444 -0.03868 -0.05891 0.23196 0.12213
|
|
162 6 H 1S -0.61996 0.00000 0.24728 0.00000 0.00000
|
|
163 2S 2.53458 0.00000 0.34201 0.00000 0.00000
|
|
164 3S 7.75961 0.00000 -1.12061 0.00000 0.00000
|
|
165 4S 0.17250 0.00000 -0.19681 0.00000 0.00000
|
|
166 5PX 0.00000 0.10985 0.00000 -0.15197 -0.09758
|
|
167 5PY 0.14460 0.00000 -0.09083 0.00000 0.00000
|
|
168 5PZ 0.04944 0.00000 0.17194 0.00000 0.00000
|
|
169 6PX 0.00000 0.36431 0.00000 0.41168 0.16646
|
|
170 6PY 0.75008 0.00000 -0.06962 0.00000 0.00000
|
|
171 6PZ 0.08553 0.00000 -0.05099 0.00000 0.00000
|
|
172 7PX 0.00000 -0.76587 0.00000 0.30777 -0.69040
|
|
173 7PY 1.04292 0.00000 0.28197 0.00000 0.00000
|
|
174 7PZ 0.97913 0.00000 -1.05807 0.00000 0.00000
|
|
175 8D 0 -0.06471 0.00000 0.00731 0.00000 0.00000
|
|
176 8D+1 0.00000 -0.11783 0.00000 -0.14076 0.05122
|
|
177 8D-1 -0.03345 0.00000 0.10650 0.00000 0.00000
|
|
178 8D+2 -0.05844 0.00000 0.06620 0.00000 0.00000
|
|
179 8D-2 0.00000 0.05249 0.00000 0.02506 -0.13432
|
|
180 9D 0 0.08982 0.00000 -0.33084 0.00000 0.00000
|
|
181 9D+1 0.00000 -0.19930 0.00000 0.03728 -0.02104
|
|
182 9D-1 -0.25855 0.00000 -0.01848 0.00000 0.00000
|
|
183 9D+2 -0.11176 0.00000 0.00467 0.00000 0.00000
|
|
184 9D-2 0.00000 0.14071 0.00000 0.46391 0.23221
|
|
185 7 H 1S 0.30998 0.21415 -0.12364 0.00000 0.35609
|
|
186 2S -1.26729 0.29619 -0.17100 0.00000 -5.80949
|
|
187 3S -3.87981 -0.97048 0.56031 0.00000 -5.66117
|
|
188 4S -0.08625 -0.17044 0.09841 0.00000 -0.29630
|
|
189 5PX -0.08014 -0.04066 0.08690 0.07599 -0.19809
|
|
190 5PY 0.00579 0.08690 0.05968 0.13161 0.05803
|
|
191 5PZ -0.02472 0.14890 -0.08597 0.00000 0.04070
|
|
192 6PX -0.41429 0.03886 0.18790 -0.20584 -1.26666
|
|
193 6PY 0.03251 0.18790 0.25583 -0.35653 0.82741
|
|
194 6PZ -0.04277 -0.04416 0.02550 0.00000 -0.67512
|
|
195 7PX -0.05179 0.02001 -0.45373 -0.15388 -0.71963
|
|
196 7PY 0.95322 -0.45373 -0.50391 -0.26653 0.01688
|
|
197 7PZ -0.48957 -0.91632 0.52903 0.00000 -1.35942
|
|
198 8D 0 0.03236 0.00633 -0.00365 0.00000 0.03288
|
|
199 8D+1 0.04173 0.05042 -0.09714 0.07038 0.03796
|
|
200 8D-1 0.03883 -0.09714 -0.06175 0.12190 0.00765
|
|
201 8D+2 0.00285 -0.00593 0.05592 -0.02170 -0.08964
|
|
202 8D-2 0.03539 0.06277 -0.00593 -0.01253 0.02093
|
|
203 9D 0 -0.04491 -0.28651 0.16542 0.00000 -0.00672
|
|
204 9D+1 0.39276 -0.06369 -0.07829 -0.01864 -0.21036
|
|
205 9D-1 0.42173 -0.07829 -0.15409 -0.03229 0.10931
|
|
206 9D+2 -0.03478 0.05891 0.10670 -0.40176 0.06355
|
|
207 9D-2 0.04444 0.03868 0.05891 -0.23196 0.12213
|
|
208 8 H 1S 0.30998 -0.21415 -0.12364 0.00000 -0.35609
|
|
209 2S -1.26729 -0.29619 -0.17100 0.00000 5.80949
|
|
210 3S -3.87981 0.97048 0.56031 0.00000 5.66117
|
|
211 4S -0.08625 0.17044 0.09841 0.00000 0.29630
|
|
212 5PX 0.08014 -0.04066 -0.08690 0.07599 -0.19809
|
|
213 5PY 0.00579 -0.08690 0.05968 -0.13161 -0.05803
|
|
214 5PZ -0.02472 -0.14890 -0.08597 0.00000 -0.04070
|
|
215 6PX 0.41429 0.03886 -0.18790 -0.20584 -1.26666
|
|
216 6PY 0.03251 -0.18790 0.25583 0.35653 -0.82741
|
|
217 6PZ -0.04277 0.04416 0.02550 0.00000 0.67512
|
|
218 7PX 0.05179 0.02001 0.45373 -0.15388 -0.71963
|
|
219 7PY 0.95322 0.45373 -0.50391 0.26653 -0.01688
|
|
220 7PZ -0.48957 0.91632 0.52903 0.00000 1.35942
|
|
221 8D 0 0.03236 -0.00633 -0.00365 0.00000 -0.03288
|
|
222 8D+1 -0.04173 0.05042 0.09714 0.07038 0.03796
|
|
223 8D-1 0.03883 0.09714 -0.06175 -0.12190 -0.00765
|
|
224 8D+2 0.00285 0.00593 0.05592 0.02170 0.08964
|
|
225 8D-2 -0.03539 0.06277 0.00593 -0.01253 0.02093
|
|
226 9D 0 -0.04491 0.28651 0.16542 0.00000 0.00672
|
|
227 9D+1 -0.39276 -0.06369 0.07829 -0.01864 -0.21036
|
|
228 9D-1 0.42173 0.07829 -0.15409 0.03229 -0.10931
|
|
229 9D+2 -0.03478 -0.05891 0.10670 0.40176 -0.06355
|
|
230 9D-2 -0.04444 0.03868 -0.05891 -0.23196 0.12213
|
|
156 157 158 159 160
|
|
(EG)--V (A1G)--V (A2G)--V (EG)--V (EG)--V
|
|
Eigenvalues -- 3.58411 3.64928 3.69100 3.69610 3.69610
|
|
1 1 C 1S 0.00000 0.01253 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.01584 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.09942 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -0.37048 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 -0.24927 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 -0.17061 0.00000
|
|
7 6PY -0.59370 0.00000 0.00000 0.00000 0.17061
|
|
8 6PZ 0.00000 -0.13261 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.98429 0.00000
|
|
10 7PY 3.79269 0.00000 0.00000 0.00000 -0.98429
|
|
11 7PZ 0.00000 -0.84103 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 9.03911 0.00000
|
|
13 8PY 9.27013 0.00000 0.00000 0.00000 -9.03911
|
|
14 8PZ 0.00000 1.83743 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.09462 0.00000
|
|
16 9PY 0.46282 0.00000 0.00000 0.00000 -0.09462
|
|
17 9PZ 0.00000 0.27598 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.36560 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.24301 0.00000
|
|
20 10D-1 -0.18710 0.00000 0.00000 0.00000 -0.24301
|
|
21 10D+2 0.13075 0.00000 0.00000 0.00000 -0.54141
|
|
22 10D-2 0.00000 0.00000 0.00000 0.54141 0.00000
|
|
23 11D 0 0.00000 -0.92497 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.77056 0.00000
|
|
25 11D-1 2.19772 0.00000 0.00000 0.00000 0.77056
|
|
26 11D+2 -2.15438 0.00000 0.00000 0.00000 2.44427
|
|
27 11D-2 0.00000 0.00000 0.00000 -2.44427 0.00000
|
|
28 12D 0 0.00000 -0.13725 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 -0.10830 0.00000
|
|
30 12D-1 -1.56196 0.00000 0.00000 0.00000 0.10830
|
|
31 12D+2 -2.05003 0.00000 0.00000 0.00000 2.36856
|
|
32 12D-2 0.00000 0.00000 0.00000 -2.36856 0.00000
|
|
33 13F 0 0.00000 -0.38162 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.20733 0.00000
|
|
35 13F-1 -0.30975 0.00000 0.00000 0.00000 -0.20733
|
|
36 13F+2 0.24338 0.00000 0.00000 0.00000 0.14607
|
|
37 13F-2 0.00000 0.00000 0.00000 -0.14607 0.00000
|
|
38 13F+3 0.00000 0.00000 -0.73737 0.00000 0.00000
|
|
39 13F-3 0.00000 0.59677 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.94830 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.33418 0.00000
|
|
42 14F-1 -0.09113 0.00000 0.00000 0.00000 -0.33418
|
|
43 14F+2 -0.81666 0.00000 0.00000 0.00000 0.66215
|
|
44 14F-2 0.00000 0.00000 0.00000 -0.66215 0.00000
|
|
45 14F+3 0.00000 0.00000 0.82425 0.00000 0.00000
|
|
46 14F-3 0.00000 -1.73698 0.00000 0.00000 0.00000
|
|
47 2 C 1S 0.00000 0.01253 0.00000 0.00000 0.00000
|
|
48 2S 0.00000 0.01584 0.00000 0.00000 0.00000
|
|
49 3S 0.00000 0.09942 0.00000 0.00000 0.00000
|
|
50 4S 0.00000 -0.37048 0.00000 0.00000 0.00000
|
|
51 5S 0.00000 -0.24927 0.00000 0.00000 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 0.17061 0.00000
|
|
53 6PY 0.59370 0.00000 0.00000 0.00000 -0.17061
|
|
54 6PZ 0.00000 0.13261 0.00000 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 -0.98429 0.00000
|
|
56 7PY -3.79269 0.00000 0.00000 0.00000 0.98429
|
|
57 7PZ 0.00000 0.84103 0.00000 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 -9.03911 0.00000
|
|
59 8PY -9.27013 0.00000 0.00000 0.00000 9.03911
|
|
60 8PZ 0.00000 -1.83743 0.00000 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 -0.09462 0.00000
|
|
62 9PY -0.46282 0.00000 0.00000 0.00000 0.09462
|
|
63 9PZ 0.00000 -0.27598 0.00000 0.00000 0.00000
|
|
64 10D 0 0.00000 0.36560 0.00000 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.24301 0.00000
|
|
66 10D-1 -0.18710 0.00000 0.00000 0.00000 -0.24301
|
|
67 10D+2 0.13075 0.00000 0.00000 0.00000 -0.54141
|
|
68 10D-2 0.00000 0.00000 0.00000 0.54141 0.00000
|
|
69 11D 0 0.00000 -0.92497 0.00000 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 -0.77056 0.00000
|
|
71 11D-1 2.19772 0.00000 0.00000 0.00000 0.77056
|
|
72 11D+2 -2.15438 0.00000 0.00000 0.00000 2.44427
|
|
73 11D-2 0.00000 0.00000 0.00000 -2.44427 0.00000
|
|
74 12D 0 0.00000 -0.13725 0.00000 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 -0.10830 0.00000
|
|
76 12D-1 -1.56196 0.00000 0.00000 0.00000 0.10830
|
|
77 12D+2 -2.05003 0.00000 0.00000 0.00000 2.36856
|
|
78 12D-2 0.00000 0.00000 0.00000 -2.36856 0.00000
|
|
79 13F 0 0.00000 0.38162 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 -0.20733 0.00000
|
|
81 13F-1 0.30975 0.00000 0.00000 0.00000 0.20733
|
|
82 13F+2 -0.24338 0.00000 0.00000 0.00000 -0.14607
|
|
83 13F-2 0.00000 0.00000 0.00000 0.14607 0.00000
|
|
84 13F+3 0.00000 0.00000 0.73737 0.00000 0.00000
|
|
85 13F-3 0.00000 -0.59677 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 -0.94830 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 -0.33418 0.00000
|
|
88 14F-1 0.09113 0.00000 0.00000 0.00000 0.33418
|
|
89 14F+2 0.81666 0.00000 0.00000 0.00000 -0.66215
|
|
90 14F-2 0.00000 0.00000 0.00000 0.66215 0.00000
|
|
91 14F+3 0.00000 0.00000 -0.82425 0.00000 0.00000
|
|
92 14F-3 0.00000 1.73698 0.00000 0.00000 0.00000
|
|
93 3 H 1S 0.41118 -0.19655 0.00000 0.00000 0.00178
|
|
94 2S -6.70822 -0.01331 0.00000 0.00000 2.89060
|
|
95 3S -6.53696 0.25943 0.00000 0.00000 11.83820
|
|
96 4S -0.34213 0.01370 0.00000 0.00000 0.14126
|
|
97 5PX 0.00000 0.00000 0.17706 0.16648 0.00000
|
|
98 5PY 0.23159 -0.02168 0.00000 0.00000 -0.07093
|
|
99 5PZ -0.04700 0.08996 0.00000 0.00000 -0.16206
|
|
100 6PX 0.00000 0.00000 -0.24050 0.77215 0.00000
|
|
101 6PY 1.74437 -0.61876 0.00000 0.00000 -0.41476
|
|
102 6PZ 0.77956 0.10365 0.00000 0.00000 -0.13749
|
|
103 7PX 0.00000 0.00000 -0.54157 1.10535 0.00000
|
|
104 7PY 0.72938 -0.03269 0.00000 0.00000 -2.09189
|
|
105 7PZ 1.56973 -0.34585 0.00000 0.00000 -1.63042
|
|
106 8D 0 0.03796 -0.13879 0.00000 0.00000 -0.17237
|
|
107 8D+1 0.00000 0.00000 -0.11911 -0.20299 0.00000
|
|
108 8D-1 0.03355 -0.00124 0.00000 0.00000 0.21533
|
|
109 8D+2 0.07268 0.04608 0.00000 0.00000 0.10962
|
|
110 8D-2 0.00000 0.00000 -0.02861 -0.11396 0.00000
|
|
111 9D 0 -0.00776 -0.25962 0.00000 0.00000 0.29666
|
|
112 9D+1 0.00000 0.00000 0.13380 -0.00678 0.00000
|
|
113 9D-1 -0.27347 0.22240 0.00000 0.00000 -0.26093
|
|
114 9D+2 0.08544 0.20428 0.00000 0.00000 -0.03038
|
|
115 9D-2 0.00000 0.00000 0.50672 -0.33791 0.00000
|
|
116 4 H 1S -0.20559 -0.19655 0.00000 0.00154 -0.00089
|
|
117 2S 3.35411 -0.01331 0.00000 2.50333 -1.44530
|
|
118 3S 3.26848 0.25943 0.00000 10.25218 -5.91910
|
|
119 4S 0.17107 0.01370 0.00000 0.12233 -0.07063
|
|
120 5PX 0.05803 0.01877 -0.08853 0.09481 0.04137
|
|
121 5PY 0.13108 0.01084 0.15334 -0.04137 -0.14259
|
|
122 5PZ 0.02350 0.08996 0.00000 -0.14034 0.08103
|
|
123 6PX 0.82741 0.53586 0.12025 0.50411 0.15475
|
|
124 6PY 0.31125 0.30938 -0.20828 -0.15475 -0.68280
|
|
125 6PZ -0.38978 0.10365 0.00000 -0.11907 0.06874
|
|
126 7PX 0.01688 0.02831 0.27078 1.84525 -0.42718
|
|
127 7PY 0.70014 0.01634 -0.46901 0.42718 -1.35198
|
|
128 7PZ -0.78486 -0.34585 0.00000 -1.41198 0.81521
|
|
129 8D 0 -0.01898 -0.13879 0.00000 -0.14928 0.08618
|
|
130 8D+1 -0.00765 0.00107 0.05955 -0.21224 0.00534
|
|
131 8D-1 0.04680 0.00062 -0.10315 -0.00534 0.20608
|
|
132 8D+2 -0.08257 -0.02304 -0.02478 0.00188 0.11288
|
|
133 8D-2 0.08964 -0.03991 0.01431 -0.11070 -0.00188
|
|
134 9D 0 0.00388 -0.25962 0.00000 0.25692 -0.14833
|
|
135 9D+1 -0.10931 -0.19260 -0.06690 0.19400 -0.11592
|
|
136 9D-1 -0.08415 -0.11120 0.11587 0.11592 -0.06015
|
|
137 9D+2 0.19552 -0.10214 0.43883 0.15947 0.24583
|
|
138 9D-2 -0.06355 -0.17692 -0.25336 -0.06169 -0.15947
|
|
139 5 H 1S -0.20559 -0.19655 0.00000 -0.00154 -0.00089
|
|
140 2S 3.35411 -0.01331 0.00000 -2.50333 -1.44530
|
|
141 3S 3.26848 0.25943 0.00000 -10.25218 -5.91910
|
|
142 4S 0.17107 0.01370 0.00000 -0.12233 -0.07063
|
|
143 5PX -0.05803 -0.01877 -0.08853 0.09481 -0.04137
|
|
144 5PY 0.13108 0.01084 -0.15334 0.04137 -0.14259
|
|
145 5PZ 0.02350 0.08996 0.00000 0.14034 0.08103
|
|
146 6PX -0.82741 -0.53586 0.12025 0.50411 -0.15475
|
|
147 6PY 0.31125 0.30938 0.20828 0.15475 -0.68280
|
|
148 6PZ -0.38978 0.10365 0.00000 0.11907 0.06874
|
|
149 7PX -0.01688 -0.02831 0.27078 1.84525 0.42718
|
|
150 7PY 0.70014 0.01634 0.46901 -0.42718 -1.35198
|
|
151 7PZ -0.78486 -0.34585 0.00000 1.41198 0.81521
|
|
152 8D 0 -0.01898 -0.13879 0.00000 0.14928 0.08618
|
|
153 8D+1 0.00765 -0.00107 0.05955 -0.21224 -0.00534
|
|
154 8D-1 0.04680 0.00062 0.10315 0.00534 0.20608
|
|
155 8D+2 -0.08257 -0.02304 0.02478 -0.00188 0.11288
|
|
156 8D-2 -0.08964 0.03991 0.01431 -0.11070 0.00188
|
|
157 9D 0 0.00388 -0.25962 0.00000 -0.25692 -0.14833
|
|
158 9D+1 0.10931 0.19260 -0.06690 0.19400 0.11592
|
|
159 9D-1 -0.08415 -0.11120 -0.11587 -0.11592 -0.06015
|
|
160 9D+2 0.19552 -0.10214 -0.43883 -0.15947 0.24583
|
|
161 9D-2 0.06355 0.17692 -0.25336 -0.06169 0.15947
|
|
162 6 H 1S 0.41118 -0.19655 0.00000 0.00000 0.00178
|
|
163 2S -6.70822 -0.01331 0.00000 0.00000 2.89060
|
|
164 3S -6.53696 0.25943 0.00000 0.00000 11.83820
|
|
165 4S -0.34213 0.01370 0.00000 0.00000 0.14126
|
|
166 5PX 0.00000 0.00000 -0.17706 -0.16648 0.00000
|
|
167 5PY -0.23159 0.02168 0.00000 0.00000 0.07093
|
|
168 5PZ 0.04700 -0.08996 0.00000 0.00000 0.16206
|
|
169 6PX 0.00000 0.00000 0.24050 -0.77215 0.00000
|
|
170 6PY -1.74437 0.61876 0.00000 0.00000 0.41476
|
|
171 6PZ -0.77956 -0.10365 0.00000 0.00000 0.13749
|
|
172 7PX 0.00000 0.00000 0.54157 -1.10535 0.00000
|
|
173 7PY -0.72938 0.03269 0.00000 0.00000 2.09189
|
|
174 7PZ -1.56973 0.34585 0.00000 0.00000 1.63042
|
|
175 8D 0 0.03796 -0.13879 0.00000 0.00000 -0.17237
|
|
176 8D+1 0.00000 0.00000 -0.11911 -0.20299 0.00000
|
|
177 8D-1 0.03355 -0.00124 0.00000 0.00000 0.21533
|
|
178 8D+2 0.07268 0.04608 0.00000 0.00000 0.10962
|
|
179 8D-2 0.00000 0.00000 -0.02861 -0.11396 0.00000
|
|
180 9D 0 -0.00776 -0.25962 0.00000 0.00000 0.29666
|
|
181 9D+1 0.00000 0.00000 0.13380 -0.00678 0.00000
|
|
182 9D-1 -0.27347 0.22240 0.00000 0.00000 -0.26093
|
|
183 9D+2 0.08544 0.20428 0.00000 0.00000 -0.03038
|
|
184 9D-2 0.00000 0.00000 0.50672 -0.33791 0.00000
|
|
185 7 H 1S -0.20559 -0.19655 0.00000 -0.00154 -0.00089
|
|
186 2S 3.35411 -0.01331 0.00000 -2.50333 -1.44530
|
|
187 3S 3.26848 0.25943 0.00000 -10.25218 -5.91910
|
|
188 4S 0.17107 0.01370 0.00000 -0.12233 -0.07063
|
|
189 5PX 0.05803 0.01877 0.08853 -0.09481 0.04137
|
|
190 5PY -0.13108 -0.01084 0.15334 -0.04137 0.14259
|
|
191 5PZ -0.02350 -0.08996 0.00000 -0.14034 -0.08103
|
|
192 6PX 0.82741 0.53586 -0.12025 -0.50411 0.15475
|
|
193 6PY -0.31125 -0.30938 -0.20828 -0.15475 0.68280
|
|
194 6PZ 0.38978 -0.10365 0.00000 -0.11907 -0.06874
|
|
195 7PX 0.01688 0.02831 -0.27078 -1.84525 -0.42718
|
|
196 7PY -0.70014 -0.01634 -0.46901 0.42718 1.35198
|
|
197 7PZ 0.78486 0.34585 0.00000 -1.41198 -0.81521
|
|
198 8D 0 -0.01898 -0.13879 0.00000 0.14928 0.08618
|
|
199 8D+1 0.00765 -0.00107 0.05955 -0.21224 -0.00534
|
|
200 8D-1 0.04680 0.00062 0.10315 0.00534 0.20608
|
|
201 8D+2 -0.08257 -0.02304 0.02478 -0.00188 0.11288
|
|
202 8D-2 -0.08964 0.03991 0.01431 -0.11070 0.00188
|
|
203 9D 0 0.00388 -0.25962 0.00000 -0.25692 -0.14833
|
|
204 9D+1 0.10931 0.19260 -0.06690 0.19400 0.11592
|
|
205 9D-1 -0.08415 -0.11120 -0.11587 -0.11592 -0.06015
|
|
206 9D+2 0.19552 -0.10214 -0.43883 -0.15947 0.24583
|
|
207 9D-2 0.06355 0.17692 -0.25336 -0.06169 0.15947
|
|
208 8 H 1S -0.20559 -0.19655 0.00000 0.00154 -0.00089
|
|
209 2S 3.35411 -0.01331 0.00000 2.50333 -1.44530
|
|
210 3S 3.26848 0.25943 0.00000 10.25218 -5.91910
|
|
211 4S 0.17107 0.01370 0.00000 0.12233 -0.07063
|
|
212 5PX -0.05803 -0.01877 0.08853 -0.09481 -0.04137
|
|
213 5PY -0.13108 -0.01084 -0.15334 0.04137 0.14259
|
|
214 5PZ -0.02350 -0.08996 0.00000 0.14034 -0.08103
|
|
215 6PX -0.82741 -0.53586 -0.12025 -0.50411 -0.15475
|
|
216 6PY -0.31125 -0.30938 0.20828 0.15475 0.68280
|
|
217 6PZ 0.38978 -0.10365 0.00000 0.11907 -0.06874
|
|
218 7PX -0.01688 -0.02831 -0.27078 -1.84525 0.42718
|
|
219 7PY -0.70014 -0.01634 0.46901 -0.42718 1.35198
|
|
220 7PZ 0.78486 0.34585 0.00000 1.41198 -0.81521
|
|
221 8D 0 -0.01898 -0.13879 0.00000 -0.14928 0.08618
|
|
222 8D+1 -0.00765 0.00107 0.05955 -0.21224 0.00534
|
|
223 8D-1 0.04680 0.00062 -0.10315 -0.00534 0.20608
|
|
224 8D+2 -0.08257 -0.02304 -0.02478 0.00188 0.11288
|
|
225 8D-2 0.08964 -0.03991 0.01431 -0.11070 -0.00188
|
|
226 9D 0 0.00388 -0.25962 0.00000 0.25692 -0.14833
|
|
227 9D+1 -0.10931 -0.19260 -0.06690 0.19400 -0.11592
|
|
228 9D-1 -0.08415 -0.11120 0.11587 0.11592 -0.06015
|
|
229 9D+2 0.19552 -0.10214 0.43883 0.15947 0.24583
|
|
230 9D-2 -0.06355 -0.17692 -0.25336 -0.06169 -0.15947
|
|
161 162 163 164 165
|
|
(A2U)--V (EU)--V (EU)--V (A2U)--V (EU)--V
|
|
Eigenvalues -- 3.71997 3.76447 3.76447 3.79749 3.81439
|
|
1 1 C 1S -0.02066 0.00000 0.00000 0.01895 0.00000
|
|
2 2S 0.26692 0.00000 0.00000 -0.16162 0.00000
|
|
3 3S 0.13177 0.00000 0.00000 -0.30712 0.00000
|
|
4 4S 5.00900 0.00000 0.00000 6.26733 0.00000
|
|
5 5S 0.30526 0.00000 0.00000 -3.68092 0.00000
|
|
6 6PX 0.00000 -0.61417 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.61417 0.00000 0.43868
|
|
8 6PZ -0.35064 0.00000 0.00000 -0.67311 0.00000
|
|
9 7PX 0.00000 3.98755 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 -3.98755 0.00000 -2.70635
|
|
11 7PZ 1.05535 0.00000 0.00000 5.86362 0.00000
|
|
12 8PX 0.00000 6.89505 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 -6.89505 0.00000 -4.58700
|
|
14 8PZ -4.47319 0.00000 0.00000 11.23804 0.00000
|
|
15 9PX 0.00000 0.62214 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 -0.62214 0.00000 -0.19430
|
|
17 9PZ 0.04727 0.00000 0.00000 1.65408 0.00000
|
|
18 10D 0 -0.21488 0.00000 0.00000 0.58607 0.00000
|
|
19 10D+1 0.00000 0.15303 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.15303 0.00000 0.53728
|
|
21 10D+2 0.00000 0.00000 -0.23856 0.00000 0.38285
|
|
22 10D-2 0.00000 0.23856 0.00000 0.00000 0.00000
|
|
23 11D 0 1.20976 0.00000 0.00000 -6.12141 0.00000
|
|
24 11D+1 0.00000 0.90357 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.90357 0.00000 -2.42613
|
|
26 11D+2 0.00000 0.00000 2.89264 0.00000 -0.21742
|
|
27 11D-2 0.00000 -2.89264 0.00000 0.00000 0.00000
|
|
28 12D 0 1.17372 0.00000 0.00000 -2.10791 0.00000
|
|
29 12D+1 0.00000 0.90310 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 -0.90310 0.00000 -0.43365
|
|
31 12D+2 0.00000 0.00000 0.28146 0.00000 0.27554
|
|
32 12D-2 0.00000 -0.28146 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.68581 0.00000 0.00000 0.15471 0.00000
|
|
34 13F+1 0.00000 -0.32008 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.32008 0.00000 -0.26111
|
|
36 13F+2 0.00000 0.00000 -0.28343 0.00000 -0.19259
|
|
37 13F-2 0.00000 0.28343 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.38664 0.00000 0.00000 -0.11246 0.00000
|
|
40 14F 0 0.97322 0.00000 0.00000 0.86587 0.00000
|
|
41 14F+1 0.00000 -0.14535 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.14535 0.00000 -0.19481
|
|
43 14F+2 0.00000 0.00000 0.90510 0.00000 2.45021
|
|
44 14F-2 0.00000 -0.90510 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.45924 0.00000 0.00000 -1.65726 0.00000
|
|
47 2 C 1S 0.02066 0.00000 0.00000 -0.01895 0.00000
|
|
48 2S -0.26692 0.00000 0.00000 0.16162 0.00000
|
|
49 3S -0.13177 0.00000 0.00000 0.30712 0.00000
|
|
50 4S -5.00900 0.00000 0.00000 -6.26733 0.00000
|
|
51 5S -0.30526 0.00000 0.00000 3.68092 0.00000
|
|
52 6PX 0.00000 -0.61417 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.61417 0.00000 0.43868
|
|
54 6PZ -0.35064 0.00000 0.00000 -0.67311 0.00000
|
|
55 7PX 0.00000 3.98755 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 -3.98755 0.00000 -2.70635
|
|
57 7PZ 1.05535 0.00000 0.00000 5.86362 0.00000
|
|
58 8PX 0.00000 6.89505 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 -6.89505 0.00000 -4.58700
|
|
60 8PZ -4.47319 0.00000 0.00000 11.23804 0.00000
|
|
61 9PX 0.00000 0.62214 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 -0.62214 0.00000 -0.19430
|
|
63 9PZ 0.04727 0.00000 0.00000 1.65408 0.00000
|
|
64 10D 0 0.21488 0.00000 0.00000 -0.58607 0.00000
|
|
65 10D+1 0.00000 -0.15303 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.15303 0.00000 -0.53728
|
|
67 10D+2 0.00000 0.00000 0.23856 0.00000 -0.38285
|
|
68 10D-2 0.00000 -0.23856 0.00000 0.00000 0.00000
|
|
69 11D 0 -1.20976 0.00000 0.00000 6.12141 0.00000
|
|
70 11D+1 0.00000 -0.90357 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.90357 0.00000 2.42613
|
|
72 11D+2 0.00000 0.00000 -2.89264 0.00000 0.21742
|
|
73 11D-2 0.00000 2.89264 0.00000 0.00000 0.00000
|
|
74 12D 0 -1.17372 0.00000 0.00000 2.10791 0.00000
|
|
75 12D+1 0.00000 -0.90310 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.90310 0.00000 0.43365
|
|
77 12D+2 0.00000 0.00000 -0.28146 0.00000 -0.27554
|
|
78 12D-2 0.00000 0.28146 0.00000 0.00000 0.00000
|
|
79 13F 0 -0.68581 0.00000 0.00000 0.15471 0.00000
|
|
80 13F+1 0.00000 -0.32008 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.32008 0.00000 -0.26111
|
|
82 13F+2 0.00000 0.00000 -0.28343 0.00000 -0.19259
|
|
83 13F-2 0.00000 0.28343 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.38664 0.00000 0.00000 -0.11246 0.00000
|
|
86 14F 0 0.97322 0.00000 0.00000 0.86587 0.00000
|
|
87 14F+1 0.00000 -0.14535 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.14535 0.00000 -0.19481
|
|
89 14F+2 0.00000 0.00000 0.90510 0.00000 2.45021
|
|
90 14F-2 0.00000 -0.90510 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 -0.45924 0.00000 0.00000 -1.65726 0.00000
|
|
93 3 H 1S 0.02324 0.00000 -0.03910 0.07558 0.16947
|
|
94 2S -0.14324 0.00000 5.84557 -4.99146 4.04970
|
|
95 3S 1.54889 0.00000 7.26244 -5.70437 6.09729
|
|
96 4S -0.03619 0.00000 0.69820 -0.51697 0.24396
|
|
97 5PX 0.00000 0.21030 0.00000 0.00000 0.00000
|
|
98 5PY -0.06001 0.00000 -0.07972 0.01312 0.03237
|
|
99 5PZ 0.03629 0.00000 0.09760 0.20468 0.17548
|
|
100 6PX 0.00000 0.23911 0.00000 0.00000 0.00000
|
|
101 6PY 0.32881 0.00000 -1.66586 1.04057 -1.63503
|
|
102 6PZ -0.14449 0.00000 -1.40170 1.37706 0.70870
|
|
103 7PX 0.00000 -0.55316 0.00000 0.00000 0.00000
|
|
104 7PY -0.06667 0.00000 -1.42904 1.24903 -1.60688
|
|
105 7PZ -0.62551 0.00000 -0.76106 0.96034 -0.23651
|
|
106 8D 0 -0.13460 0.00000 -0.13751 -0.01267 0.08499
|
|
107 8D+1 0.00000 0.02627 0.00000 0.00000 0.00000
|
|
108 8D-1 0.04934 0.00000 0.00932 -0.15390 -0.04783
|
|
109 8D+2 0.12399 0.00000 -0.13355 0.04332 -0.26557
|
|
110 8D-2 0.00000 -0.14778 0.00000 0.00000 0.00000
|
|
111 9D 0 0.16807 0.00000 0.35473 -0.35393 -0.31092
|
|
112 9D+1 0.00000 0.01717 0.00000 0.00000 0.00000
|
|
113 9D-1 0.29142 0.00000 0.34306 -0.14153 -0.19847
|
|
114 9D+2 0.40718 0.00000 0.00555 -0.00687 -0.07541
|
|
115 9D-2 0.00000 0.02197 0.00000 0.00000 0.00000
|
|
116 4 H 1S 0.02324 -0.03386 0.01955 0.07558 -0.08473
|
|
117 2S -0.14324 5.06241 -2.92278 -4.99146 -2.02485
|
|
118 3S 1.54889 6.28946 -3.63122 -5.70437 -3.04865
|
|
119 4S -0.03619 0.60466 -0.34910 -0.51697 -0.12198
|
|
120 5PX 0.05197 0.11237 0.05654 -0.01136 0.00560
|
|
121 5PY 0.03000 -0.05654 -0.17766 -0.00656 0.02266
|
|
122 5PZ 0.03629 0.08453 -0.04880 0.20468 -0.08774
|
|
123 6PX -0.28476 1.30918 -0.61780 -0.90116 -0.71383
|
|
124 6PY -0.16441 0.61780 -0.59580 -0.52029 -0.39863
|
|
125 6PZ -0.14449 -1.21391 0.70085 1.37706 -0.35435
|
|
126 7PX 0.05774 0.93349 -0.85832 -1.08169 -0.71459
|
|
127 7PY 0.03333 0.85832 0.05761 -0.62452 -0.36917
|
|
128 7PZ -0.62551 -0.65910 0.38053 0.96034 0.11826
|
|
129 8D 0 -0.13460 -0.11908 0.06875 -0.01267 -0.04250
|
|
130 8D+1 -0.04273 -0.00042 0.01541 0.13328 0.00568
|
|
131 8D-1 -0.02467 -0.01541 -0.01737 0.07695 -0.05768
|
|
132 8D+2 -0.06199 0.12182 0.07745 -0.02166 -0.17133
|
|
133 8D-2 -0.10738 0.06321 -0.12182 -0.03752 -0.05441
|
|
134 9D 0 0.16807 0.30720 -0.17736 -0.35393 0.15546
|
|
135 9D+1 -0.25238 -0.25300 0.15598 0.12257 0.08345
|
|
136 9D-1 -0.14571 -0.15598 0.07289 0.07076 -0.34302
|
|
137 9D+2 -0.20359 -0.01192 -0.01509 0.00343 0.00527
|
|
138 9D-2 -0.35263 0.00133 0.01192 0.00595 -0.04659
|
|
139 5 H 1S 0.02324 0.03386 0.01955 0.07558 -0.08473
|
|
140 2S -0.14324 -5.06241 -2.92278 -4.99146 -2.02485
|
|
141 3S 1.54889 -6.28946 -3.63122 -5.70437 -3.04865
|
|
142 4S -0.03619 -0.60466 -0.34910 -0.51697 -0.12198
|
|
143 5PX -0.05197 0.11237 -0.05654 0.01136 -0.00560
|
|
144 5PY 0.03000 0.05654 -0.17766 -0.00656 0.02266
|
|
145 5PZ 0.03629 -0.08453 -0.04880 0.20468 -0.08774
|
|
146 6PX 0.28476 1.30918 0.61780 0.90116 0.71383
|
|
147 6PY -0.16441 -0.61780 -0.59580 -0.52029 -0.39863
|
|
148 6PZ -0.14449 1.21391 0.70085 1.37706 -0.35435
|
|
149 7PX -0.05774 0.93349 0.85832 1.08169 0.71459
|
|
150 7PY 0.03333 -0.85832 0.05761 -0.62452 -0.36917
|
|
151 7PZ -0.62551 0.65910 0.38053 0.96034 0.11826
|
|
152 8D 0 -0.13460 0.11908 0.06875 -0.01267 -0.04250
|
|
153 8D+1 0.04273 -0.00042 -0.01541 -0.13328 -0.00568
|
|
154 8D-1 -0.02467 0.01541 -0.01737 0.07695 -0.05768
|
|
155 8D+2 -0.06199 -0.12182 0.07745 -0.02166 -0.17133
|
|
156 8D-2 0.10738 0.06321 0.12182 0.03752 0.05441
|
|
157 9D 0 0.16807 -0.30720 -0.17736 -0.35393 0.15546
|
|
158 9D+1 0.25238 -0.25300 -0.15598 -0.12257 -0.08345
|
|
159 9D-1 -0.14571 0.15598 0.07289 0.07076 -0.34302
|
|
160 9D+2 -0.20359 0.01192 -0.01509 0.00343 0.00527
|
|
161 9D-2 0.35263 0.00133 -0.01192 -0.00595 0.04659
|
|
162 6 H 1S -0.02324 0.00000 0.03910 -0.07558 -0.16947
|
|
163 2S 0.14324 0.00000 -5.84557 4.99146 -4.04970
|
|
164 3S -1.54889 0.00000 -7.26244 5.70437 -6.09729
|
|
165 4S 0.03619 0.00000 -0.69820 0.51697 -0.24396
|
|
166 5PX 0.00000 0.21030 0.00000 0.00000 0.00000
|
|
167 5PY -0.06001 0.00000 -0.07972 0.01312 0.03237
|
|
168 5PZ 0.03629 0.00000 0.09760 0.20468 0.17548
|
|
169 6PX 0.00000 0.23911 0.00000 0.00000 0.00000
|
|
170 6PY 0.32881 0.00000 -1.66586 1.04057 -1.63503
|
|
171 6PZ -0.14449 0.00000 -1.40170 1.37706 0.70870
|
|
172 7PX 0.00000 -0.55316 0.00000 0.00000 0.00000
|
|
173 7PY -0.06667 0.00000 -1.42904 1.24903 -1.60688
|
|
174 7PZ -0.62551 0.00000 -0.76106 0.96034 -0.23651
|
|
175 8D 0 0.13460 0.00000 0.13751 0.01267 -0.08499
|
|
176 8D+1 0.00000 -0.02627 0.00000 0.00000 0.00000
|
|
177 8D-1 -0.04934 0.00000 -0.00932 0.15390 0.04783
|
|
178 8D+2 -0.12399 0.00000 0.13355 -0.04332 0.26557
|
|
179 8D-2 0.00000 0.14778 0.00000 0.00000 0.00000
|
|
180 9D 0 -0.16807 0.00000 -0.35473 0.35393 0.31092
|
|
181 9D+1 0.00000 -0.01717 0.00000 0.00000 0.00000
|
|
182 9D-1 -0.29142 0.00000 -0.34306 0.14153 0.19847
|
|
183 9D+2 -0.40718 0.00000 -0.00555 0.00687 0.07541
|
|
184 9D-2 0.00000 -0.02197 0.00000 0.00000 0.00000
|
|
185 7 H 1S -0.02324 -0.03386 -0.01955 -0.07558 0.08473
|
|
186 2S 0.14324 5.06241 2.92278 4.99146 2.02485
|
|
187 3S -1.54889 6.28946 3.63122 5.70437 3.04865
|
|
188 4S 0.03619 0.60466 0.34910 0.51697 0.12198
|
|
189 5PX -0.05197 0.11237 -0.05654 0.01136 -0.00560
|
|
190 5PY 0.03000 0.05654 -0.17766 -0.00656 0.02266
|
|
191 5PZ 0.03629 -0.08453 -0.04880 0.20468 -0.08774
|
|
192 6PX 0.28476 1.30918 0.61780 0.90116 0.71383
|
|
193 6PY -0.16441 -0.61780 -0.59580 -0.52029 -0.39863
|
|
194 6PZ -0.14449 1.21391 0.70085 1.37706 -0.35435
|
|
195 7PX -0.05774 0.93349 0.85832 1.08169 0.71459
|
|
196 7PY 0.03333 -0.85832 0.05761 -0.62452 -0.36917
|
|
197 7PZ -0.62551 0.65910 0.38053 0.96034 0.11826
|
|
198 8D 0 0.13460 -0.11908 -0.06875 0.01267 0.04250
|
|
199 8D+1 -0.04273 0.00042 0.01541 0.13328 0.00568
|
|
200 8D-1 0.02467 -0.01541 0.01737 -0.07695 0.05768
|
|
201 8D+2 0.06199 0.12182 -0.07745 0.02166 0.17133
|
|
202 8D-2 -0.10738 -0.06321 -0.12182 -0.03752 -0.05441
|
|
203 9D 0 -0.16807 0.30720 0.17736 0.35393 -0.15546
|
|
204 9D+1 -0.25238 0.25300 0.15598 0.12257 0.08345
|
|
205 9D-1 0.14571 -0.15598 -0.07289 -0.07076 0.34302
|
|
206 9D+2 0.20359 -0.01192 0.01509 -0.00343 -0.00527
|
|
207 9D-2 -0.35263 -0.00133 0.01192 0.00595 -0.04659
|
|
208 8 H 1S -0.02324 0.03386 -0.01955 -0.07558 0.08473
|
|
209 2S 0.14324 -5.06241 2.92278 4.99146 2.02485
|
|
210 3S -1.54889 -6.28946 3.63122 5.70437 3.04865
|
|
211 4S 0.03619 -0.60466 0.34910 0.51697 0.12198
|
|
212 5PX 0.05197 0.11237 0.05654 -0.01136 0.00560
|
|
213 5PY 0.03000 -0.05654 -0.17766 -0.00656 0.02266
|
|
214 5PZ 0.03629 0.08453 -0.04880 0.20468 -0.08774
|
|
215 6PX -0.28476 1.30918 -0.61780 -0.90116 -0.71383
|
|
216 6PY -0.16441 0.61780 -0.59580 -0.52029 -0.39863
|
|
217 6PZ -0.14449 -1.21391 0.70085 1.37706 -0.35435
|
|
218 7PX 0.05774 0.93349 -0.85832 -1.08169 -0.71459
|
|
219 7PY 0.03333 0.85832 0.05761 -0.62452 -0.36917
|
|
220 7PZ -0.62551 -0.65910 0.38053 0.96034 0.11826
|
|
221 8D 0 0.13460 0.11908 -0.06875 0.01267 0.04250
|
|
222 8D+1 0.04273 0.00042 -0.01541 -0.13328 -0.00568
|
|
223 8D-1 0.02467 0.01541 0.01737 -0.07695 0.05768
|
|
224 8D+2 0.06199 -0.12182 -0.07745 0.02166 0.17133
|
|
225 8D-2 0.10738 -0.06321 0.12182 0.03752 0.05441
|
|
226 9D 0 -0.16807 -0.30720 0.17736 0.35393 -0.15546
|
|
227 9D+1 0.25238 0.25300 -0.15598 -0.12257 -0.08345
|
|
228 9D-1 0.14571 0.15598 -0.07289 -0.07076 0.34302
|
|
229 9D+2 0.20359 0.01192 0.01509 -0.00343 -0.00527
|
|
230 9D-2 0.35263 -0.00133 -0.01192 -0.00595 0.04659
|
|
166 167 168 169 170
|
|
(EU)--V (EU)--V (EU)--V (EG)--V (EG)--V
|
|
Eigenvalues -- 3.81439 3.93774 3.93774 3.94717 3.94717
|
|
1 1 C 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 -0.43868 -0.47007 0.00000 -0.29930 0.00000
|
|
7 6PY 0.00000 0.00000 -0.47007 0.00000 0.29930
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 2.70635 2.96670 0.00000 2.50578 0.00000
|
|
10 7PY 0.00000 0.00000 2.96670 0.00000 -2.50578
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 4.58700 -1.25511 0.00000 4.37586 0.00000
|
|
13 8PY 0.00000 0.00000 -1.25511 0.00000 -4.37586
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.19430 -0.31438 0.00000 0.33689 0.00000
|
|
16 9PY 0.00000 0.00000 -0.31438 0.00000 -0.33689
|
|
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 -0.53728 0.47173 0.00000 0.54416 0.00000
|
|
20 10D-1 0.00000 0.00000 0.47173 0.00000 -0.54416
|
|
21 10D+2 0.00000 0.00000 -0.55542 0.00000 0.07337
|
|
22 10D-2 -0.38285 -0.55542 0.00000 -0.07337 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 2.42613 -0.08608 0.00000 -1.31445 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.08608 0.00000 1.31445
|
|
26 11D+2 0.00000 0.00000 0.59833 0.00000 0.70476
|
|
27 11D-2 0.21742 0.59833 0.00000 -0.70476 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.43365 -0.11729 0.00000 -0.25392 0.00000
|
|
30 12D-1 0.00000 0.00000 -0.11729 0.00000 0.25392
|
|
31 12D+2 0.00000 0.00000 0.33083 0.00000 0.09541
|
|
32 12D-2 -0.27554 0.33083 0.00000 -0.09541 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.26111 -0.09000 0.00000 -0.38272 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.09000 0.00000 0.38272
|
|
36 13F+2 0.00000 0.00000 0.00422 0.00000 0.06968
|
|
37 13F-2 0.19259 0.00422 0.00000 -0.06968 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.19481 0.02381 0.00000 0.60104 0.00000
|
|
42 14F-1 0.00000 0.00000 0.02381 0.00000 -0.60104
|
|
43 14F+2 0.00000 0.00000 0.61932 0.00000 -0.23402
|
|
44 14F-2 -2.45021 0.61932 0.00000 0.23402 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 6PX -0.43868 -0.47007 0.00000 0.29930 0.00000
|
|
53 6PY 0.00000 0.00000 -0.47007 0.00000 -0.29930
|
|
54 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 7PX 2.70635 2.96670 0.00000 -2.50578 0.00000
|
|
56 7PY 0.00000 0.00000 2.96670 0.00000 2.50578
|
|
57 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 8PX 4.58700 -1.25511 0.00000 -4.37586 0.00000
|
|
59 8PY 0.00000 0.00000 -1.25511 0.00000 4.37586
|
|
60 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 9PX 0.19430 -0.31438 0.00000 -0.33689 0.00000
|
|
62 9PY 0.00000 0.00000 -0.31438 0.00000 0.33689
|
|
63 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 10D+1 0.53728 -0.47173 0.00000 0.54416 0.00000
|
|
66 10D-1 0.00000 0.00000 -0.47173 0.00000 -0.54416
|
|
67 10D+2 0.00000 0.00000 0.55542 0.00000 0.07337
|
|
68 10D-2 0.38285 0.55542 0.00000 -0.07337 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11D+1 -2.42613 0.08608 0.00000 -1.31445 0.00000
|
|
71 11D-1 0.00000 0.00000 0.08608 0.00000 1.31445
|
|
72 11D+2 0.00000 0.00000 -0.59833 0.00000 0.70476
|
|
73 11D-2 -0.21742 -0.59833 0.00000 -0.70476 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+1 -0.43365 0.11729 0.00000 -0.25392 0.00000
|
|
76 12D-1 0.00000 0.00000 0.11729 0.00000 0.25392
|
|
77 12D+2 0.00000 0.00000 -0.33083 0.00000 0.09541
|
|
78 12D-2 0.27554 -0.33083 0.00000 -0.09541 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13F+1 0.26111 -0.09000 0.00000 0.38272 0.00000
|
|
81 13F-1 0.00000 0.00000 -0.09000 0.00000 -0.38272
|
|
82 13F+2 0.00000 0.00000 0.00422 0.00000 -0.06968
|
|
83 13F-2 0.19259 0.00422 0.00000 0.06968 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.19481 0.02381 0.00000 -0.60104 0.00000
|
|
88 14F-1 0.00000 0.00000 0.02381 0.00000 0.60104
|
|
89 14F+2 0.00000 0.00000 0.61932 0.00000 0.23402
|
|
90 14F-2 -2.45021 0.61932 0.00000 -0.23402 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 3 H 1S 0.00000 0.00000 0.22429 0.00000 -0.11585
|
|
94 2S 0.00000 0.00000 -1.20919 0.00000 1.66762
|
|
95 3S 0.00000 0.00000 -0.45885 0.00000 5.87742
|
|
96 4S 0.00000 0.00000 0.21012 0.00000 0.43858
|
|
97 5PX -0.01942 -0.04171 0.00000 0.15049 0.00000
|
|
98 5PY 0.00000 0.00000 -0.30063 0.00000 0.24839
|
|
99 5PZ 0.00000 0.00000 -0.05101 0.00000 0.14453
|
|
100 6PX -0.01350 -0.54395 0.00000 -0.06887 0.00000
|
|
101 6PY 0.00000 0.00000 1.82177 0.00000 -1.27893
|
|
102 6PZ 0.00000 0.00000 0.83468 0.00000 -1.02285
|
|
103 7PX -0.04339 0.11973 0.00000 -0.09798 0.00000
|
|
104 7PY 0.00000 0.00000 0.95014 0.00000 -1.67971
|
|
105 7PZ 0.00000 0.00000 0.18759 0.00000 -0.95506
|
|
106 8D 0 0.00000 0.00000 -0.04135 0.00000 0.19815
|
|
107 8D+1 0.06096 0.04708 0.00000 -0.25946 0.00000
|
|
108 8D-1 0.00000 0.00000 0.00159 0.00000 0.04533
|
|
109 8D+2 0.00000 0.00000 -0.10691 0.00000 -0.17999
|
|
110 8D-2 0.13992 0.04108 0.00000 0.06360 0.00000
|
|
111 9D 0 0.00000 0.00000 0.26594 0.00000 0.06099
|
|
112 9D+1 0.39120 -0.02435 0.00000 0.04158 0.00000
|
|
113 9D-1 0.00000 0.00000 -0.59454 0.00000 0.43401
|
|
114 9D+2 0.00000 0.00000 0.65111 0.00000 -0.17000
|
|
115 9D-2 -0.03217 0.23901 0.00000 -0.08139 0.00000
|
|
116 4 H 1S 0.14676 -0.19424 -0.11214 -0.10033 0.05793
|
|
117 2S 3.50714 1.04719 0.60459 1.44420 -0.83381
|
|
118 3S 5.28041 0.39738 0.22943 5.08999 -2.93871
|
|
119 4S 0.21128 -0.18197 -0.10506 0.37983 -0.21929
|
|
120 5PX -0.02913 -0.23590 -0.11212 -0.14867 0.17272
|
|
121 5PY -0.00560 -0.11212 -0.10644 -0.17272 -0.05077
|
|
122 5PZ 0.15197 0.04417 0.02550 0.12517 -0.07226
|
|
123 6PX 1.22290 1.23034 1.02439 0.94198 -0.58361
|
|
124 6PY 0.71383 1.02439 0.04748 0.58361 -0.26808
|
|
125 6PZ 0.61375 -0.72285 -0.41734 -0.88581 0.51142
|
|
126 7PX 1.19431 0.74254 0.35958 1.23529 -0.76976
|
|
127 7PY 0.71459 0.35958 0.32733 0.76976 -0.34644
|
|
128 7PZ -0.20483 -0.16246 -0.09379 -0.82711 0.47753
|
|
129 8D 0 0.07360 0.03581 0.02068 0.17160 -0.09907
|
|
130 8D+1 0.05112 0.01297 -0.01970 -0.09886 -0.09272
|
|
131 8D-1 -0.00568 -0.01970 0.03571 0.09272 0.20593
|
|
132 8D+2 0.05441 -0.06408 0.00408 0.05040 -0.09270
|
|
133 8D-2 0.23415 -0.06992 -0.06408 0.15089 -0.05040
|
|
134 9D 0 -0.26927 -0.23031 -0.13297 0.05282 -0.03049
|
|
135 9D+1 0.24665 -0.45200 -0.24690 -0.31511 0.20594
|
|
136 9D-1 -0.08345 -0.24690 -0.16690 -0.20594 0.07732
|
|
137 9D+2 0.04659 0.17844 0.34204 0.10885 0.01854
|
|
138 9D-2 0.04852 0.54809 0.17844 0.10715 -0.10885
|
|
139 5 H 1S -0.14676 0.19424 -0.11214 0.10033 0.05793
|
|
140 2S -3.50714 -1.04719 0.60459 -1.44420 -0.83381
|
|
141 3S -5.28041 -0.39738 0.22943 -5.08999 -2.93871
|
|
142 4S -0.21128 0.18197 -0.10506 -0.37983 -0.21929
|
|
143 5PX -0.02913 -0.23590 0.11212 -0.14867 -0.17272
|
|
144 5PY 0.00560 0.11212 -0.10644 0.17272 -0.05077
|
|
145 5PZ -0.15197 -0.04417 0.02550 -0.12517 -0.07226
|
|
146 6PX 1.22290 1.23034 -1.02439 0.94198 0.58361
|
|
147 6PY -0.71383 -1.02439 0.04748 -0.58361 -0.26808
|
|
148 6PZ -0.61375 0.72285 -0.41734 0.88581 0.51142
|
|
149 7PX 1.19431 0.74254 -0.35958 1.23529 0.76976
|
|
150 7PY -0.71459 -0.35958 0.32733 -0.76976 -0.34644
|
|
151 7PZ 0.20483 0.16246 -0.09379 0.82711 0.47753
|
|
152 8D 0 -0.07360 -0.03581 0.02068 -0.17160 -0.09907
|
|
153 8D+1 0.05112 0.01297 0.01970 -0.09886 0.09272
|
|
154 8D-1 0.00568 0.01970 0.03571 -0.09272 0.20593
|
|
155 8D+2 -0.05441 0.06408 0.00408 -0.05040 -0.09270
|
|
156 8D-2 0.23415 -0.06992 0.06408 0.15089 0.05040
|
|
157 9D 0 0.26927 0.23031 -0.13297 -0.05282 -0.03049
|
|
158 9D+1 0.24665 -0.45200 0.24690 -0.31511 -0.20594
|
|
159 9D-1 0.08345 0.24690 -0.16690 0.20594 0.07732
|
|
160 9D+2 -0.04659 -0.17844 0.34204 -0.10885 0.01854
|
|
161 9D-2 0.04852 0.54809 -0.17844 0.10715 0.10885
|
|
162 6 H 1S 0.00000 0.00000 -0.22429 0.00000 -0.11585
|
|
163 2S 0.00000 0.00000 1.20919 0.00000 1.66762
|
|
164 3S 0.00000 0.00000 0.45885 0.00000 5.87742
|
|
165 4S 0.00000 0.00000 -0.21012 0.00000 0.43858
|
|
166 5PX -0.01942 -0.04171 0.00000 -0.15049 0.00000
|
|
167 5PY 0.00000 0.00000 -0.30063 0.00000 -0.24839
|
|
168 5PZ 0.00000 0.00000 -0.05101 0.00000 -0.14453
|
|
169 6PX -0.01350 -0.54395 0.00000 0.06887 0.00000
|
|
170 6PY 0.00000 0.00000 1.82177 0.00000 1.27893
|
|
171 6PZ 0.00000 0.00000 0.83468 0.00000 1.02285
|
|
172 7PX -0.04339 0.11973 0.00000 0.09798 0.00000
|
|
173 7PY 0.00000 0.00000 0.95014 0.00000 1.67971
|
|
174 7PZ 0.00000 0.00000 0.18759 0.00000 0.95506
|
|
175 8D 0 0.00000 0.00000 0.04135 0.00000 0.19815
|
|
176 8D+1 -0.06096 -0.04708 0.00000 -0.25946 0.00000
|
|
177 8D-1 0.00000 0.00000 -0.00159 0.00000 0.04533
|
|
178 8D+2 0.00000 0.00000 0.10691 0.00000 -0.17999
|
|
179 8D-2 -0.13992 -0.04108 0.00000 0.06360 0.00000
|
|
180 9D 0 0.00000 0.00000 -0.26594 0.00000 0.06099
|
|
181 9D+1 -0.39120 0.02435 0.00000 0.04158 0.00000
|
|
182 9D-1 0.00000 0.00000 0.59454 0.00000 0.43401
|
|
183 9D+2 0.00000 0.00000 -0.65111 0.00000 -0.17000
|
|
184 9D-2 0.03217 -0.23901 0.00000 -0.08139 0.00000
|
|
185 7 H 1S 0.14676 -0.19424 0.11214 0.10033 0.05793
|
|
186 2S 3.50714 1.04719 -0.60459 -1.44420 -0.83381
|
|
187 3S 5.28041 0.39738 -0.22943 -5.08999 -2.93871
|
|
188 4S 0.21128 -0.18197 0.10506 -0.37983 -0.21929
|
|
189 5PX -0.02913 -0.23590 0.11212 0.14867 0.17272
|
|
190 5PY 0.00560 0.11212 -0.10644 -0.17272 0.05077
|
|
191 5PZ -0.15197 -0.04417 0.02550 0.12517 0.07226
|
|
192 6PX 1.22290 1.23034 -1.02439 -0.94198 -0.58361
|
|
193 6PY -0.71383 -1.02439 0.04748 0.58361 0.26808
|
|
194 6PZ -0.61375 0.72285 -0.41734 -0.88581 -0.51142
|
|
195 7PX 1.19431 0.74254 -0.35958 -1.23529 -0.76976
|
|
196 7PY -0.71459 -0.35958 0.32733 0.76976 0.34644
|
|
197 7PZ 0.20483 0.16246 -0.09379 -0.82711 -0.47753
|
|
198 8D 0 0.07360 0.03581 -0.02068 -0.17160 -0.09907
|
|
199 8D+1 -0.05112 -0.01297 -0.01970 -0.09886 0.09272
|
|
200 8D-1 -0.00568 -0.01970 -0.03571 -0.09272 0.20593
|
|
201 8D+2 0.05441 -0.06408 -0.00408 -0.05040 -0.09270
|
|
202 8D-2 -0.23415 0.06992 -0.06408 0.15089 0.05040
|
|
203 9D 0 -0.26927 -0.23031 0.13297 -0.05282 -0.03049
|
|
204 9D+1 -0.24665 0.45200 -0.24690 -0.31511 -0.20594
|
|
205 9D-1 -0.08345 -0.24690 0.16690 0.20594 0.07732
|
|
206 9D+2 0.04659 0.17844 -0.34204 -0.10885 0.01854
|
|
207 9D-2 -0.04852 -0.54809 0.17844 0.10715 0.10885
|
|
208 8 H 1S -0.14676 0.19424 0.11214 -0.10033 0.05793
|
|
209 2S -3.50714 -1.04719 -0.60459 1.44420 -0.83381
|
|
210 3S -5.28041 -0.39738 -0.22943 5.08999 -2.93871
|
|
211 4S -0.21128 0.18197 0.10506 0.37983 -0.21929
|
|
212 5PX -0.02913 -0.23590 -0.11212 0.14867 -0.17272
|
|
213 5PY -0.00560 -0.11212 -0.10644 0.17272 0.05077
|
|
214 5PZ 0.15197 0.04417 0.02550 -0.12517 0.07226
|
|
215 6PX 1.22290 1.23034 1.02439 -0.94198 0.58361
|
|
216 6PY 0.71383 1.02439 0.04748 -0.58361 0.26808
|
|
217 6PZ 0.61375 -0.72285 -0.41734 0.88581 -0.51142
|
|
218 7PX 1.19431 0.74254 0.35958 -1.23529 0.76976
|
|
219 7PY 0.71459 0.35958 0.32733 -0.76976 0.34644
|
|
220 7PZ -0.20483 -0.16246 -0.09379 0.82711 -0.47753
|
|
221 8D 0 -0.07360 -0.03581 -0.02068 0.17160 -0.09907
|
|
222 8D+1 -0.05112 -0.01297 0.01970 -0.09886 -0.09272
|
|
223 8D-1 0.00568 0.01970 -0.03571 0.09272 0.20593
|
|
224 8D+2 -0.05441 0.06408 -0.00408 0.05040 -0.09270
|
|
225 8D-2 -0.23415 0.06992 0.06408 0.15089 -0.05040
|
|
226 9D 0 0.26927 0.23031 0.13297 0.05282 -0.03049
|
|
227 9D+1 -0.24665 0.45200 0.24690 -0.31511 0.20594
|
|
228 9D-1 0.08345 0.24690 0.16690 -0.20594 0.07732
|
|
229 9D+2 -0.04659 -0.17844 -0.34204 0.10885 0.01854
|
|
230 9D-2 -0.04852 -0.54809 -0.17844 0.10715 -0.10885
|
|
171 172 173 174 175
|
|
(EG)--V (EG)--V (A1U)--V (A1G)--V (EU)--V
|
|
Eigenvalues -- 3.98089 3.98089 4.09043 4.11183 4.15541
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.02596 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.56830 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.85830 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 13.32031 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.51067 0.00000
|
|
6 6PX 0.00000 -0.62200 0.00000 0.00000 -0.27902
|
|
7 6PY -0.62200 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.42085 0.00000
|
|
9 7PX 0.00000 4.16836 0.00000 0.00000 2.90524
|
|
10 7PY 4.16836 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 2.17229 0.00000
|
|
12 8PX 0.00000 -1.02066 0.00000 0.00000 1.83503
|
|
13 8PY -1.02066 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 2.59200 0.00000
|
|
15 9PX 0.00000 -0.06513 0.00000 0.00000 0.26910
|
|
16 9PY -0.06513 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.33897 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 -0.23462 0.00000
|
|
19 10D+1 0.00000 0.16016 0.00000 0.00000 -0.14775
|
|
20 10D-1 0.16016 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.51540 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.51540 0.00000 0.00000 -0.11373
|
|
23 11D 0 0.00000 0.00000 0.00000 0.26651 0.00000
|
|
24 11D+1 0.00000 0.41619 0.00000 0.00000 0.90069
|
|
25 11D-1 0.41619 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.24378 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.24378 0.00000 0.00000 -1.11575
|
|
28 12D 0 0.00000 0.00000 0.00000 -0.05121 0.00000
|
|
29 12D+1 0.00000 1.01260 0.00000 0.00000 -0.88414
|
|
30 12D-1 1.01260 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.09516 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.09516 0.00000 0.00000 -1.53759
|
|
33 13F 0 0.00000 0.00000 0.00000 0.25972 0.00000
|
|
34 13F+1 0.00000 0.19936 0.00000 0.00000 0.01850
|
|
35 13F-1 0.19936 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 -0.20719 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 -0.20719 0.00000 0.00000 -0.26922
|
|
38 13F+3 0.00000 0.00000 0.09832 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.32427 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 -1.20167 0.00000
|
|
41 14F+1 0.00000 0.10639 0.00000 0.00000 -0.52220
|
|
42 14F-1 0.10639 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.51447 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.51447 0.00000 0.00000 0.45597
|
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45 14F+3 0.00000 0.00000 0.15190 0.00000 0.00000
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|
46 14F-3 0.00000 0.00000 0.00000 -0.94886 0.00000
|
|
47 2 C 1S 0.00000 0.00000 0.00000 0.02596 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 -0.56830 0.00000
|
|
49 3S 0.00000 0.00000 0.00000 -0.85830 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 13.32031 0.00000
|
|
51 5S 0.00000 0.00000 0.00000 0.51067 0.00000
|
|
52 6PX 0.00000 0.62200 0.00000 0.00000 -0.27902
|
|
53 6PY 0.62200 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ 0.00000 0.00000 0.00000 0.42085 0.00000
|
|
55 7PX 0.00000 -4.16836 0.00000 0.00000 2.90524
|
|
56 7PY -4.16836 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ 0.00000 0.00000 0.00000 -2.17229 0.00000
|
|
58 8PX 0.00000 1.02066 0.00000 0.00000 1.83503
|
|
59 8PY 1.02066 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00000 0.00000 0.00000 -2.59200 0.00000
|
|
61 9PX 0.00000 0.06513 0.00000 0.00000 0.26910
|
|
62 9PY 0.06513 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00000 0.00000 0.00000 -0.33897 0.00000
|
|
64 10D 0 0.00000 0.00000 0.00000 -0.23462 0.00000
|
|
65 10D+1 0.00000 0.16016 0.00000 0.00000 0.14775
|
|
66 10D-1 0.16016 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 -0.51540 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 -0.51540 0.00000 0.00000 0.11373
|
|
69 11D 0 0.00000 0.00000 0.00000 0.26651 0.00000
|
|
70 11D+1 0.00000 0.41619 0.00000 0.00000 -0.90069
|
|
71 11D-1 0.41619 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.24378 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.24378 0.00000 0.00000 1.11575
|
|
74 12D 0 0.00000 0.00000 0.00000 -0.05121 0.00000
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75 12D+1 0.00000 1.01260 0.00000 0.00000 0.88414
|
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76 12D-1 1.01260 0.00000 0.00000 0.00000 0.00000
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77 12D+2 0.09516 0.00000 0.00000 0.00000 0.00000
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78 12D-2 0.00000 0.09516 0.00000 0.00000 1.53759
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79 13F 0 0.00000 0.00000 0.00000 -0.25972 0.00000
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80 13F+1 0.00000 -0.19936 0.00000 0.00000 0.01850
|
|
81 13F-1 -0.19936 0.00000 0.00000 0.00000 0.00000
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|
82 13F+2 0.20719 0.00000 0.00000 0.00000 0.00000
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|
83 13F-2 0.00000 0.20719 0.00000 0.00000 -0.26922
|
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84 13F+3 0.00000 0.00000 0.09832 0.00000 0.00000
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|
85 13F-3 0.00000 0.00000 0.00000 -0.32427 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 1.20167 0.00000
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|
87 14F+1 0.00000 -0.10639 0.00000 0.00000 -0.52220
|
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88 14F-1 -0.10639 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 -0.51447 0.00000 0.00000 0.00000 0.00000
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|
90 14F-2 0.00000 -0.51447 0.00000 0.00000 0.45597
|
|
91 14F+3 0.00000 0.00000 0.15190 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.94886 0.00000
|
|
93 3 H 1S 0.15954 0.00000 0.00000 0.42881 0.00000
|
|
94 2S -2.36483 0.00000 0.00000 -3.48626 0.00000
|
|
95 3S -2.65063 0.00000 0.00000 -2.37890 0.00000
|
|
96 4S -0.29461 0.00000 0.00000 -0.05886 0.00000
|
|
97 5PX 0.00000 -0.04692 -0.10895 0.00000 0.00209
|
|
98 5PY -0.21755 0.00000 0.00000 0.07543 0.00000
|
|
99 5PZ -0.07136 0.00000 0.00000 0.12739 0.00000
|
|
100 6PX 0.00000 -0.53073 0.34715 0.00000 -0.14206
|
|
101 6PY 2.24782 0.00000 0.00000 0.62804 0.00000
|
|
102 6PZ 0.88844 0.00000 0.00000 -0.13088 0.00000
|
|
103 7PX 0.00000 -0.18528 0.36568 0.00000 0.75505
|
|
104 7PY 1.08152 0.00000 0.00000 0.81513 0.00000
|
|
105 7PZ 0.29402 0.00000 0.00000 -0.07136 0.00000
|
|
106 8D 0 0.31967 0.00000 0.00000 -0.16353 0.00000
|
|
107 8D+1 0.00000 0.08543 -0.31183 0.00000 -0.31474
|
|
108 8D-1 -0.09163 0.00000 0.00000 0.08106 0.00000
|
|
109 8D+2 -0.13331 0.00000 0.00000 -0.14877 0.00000
|
|
110 8D-2 0.00000 0.00043 0.31460 0.00000 0.02906
|
|
111 9D 0 -0.03409 0.00000 0.00000 0.17382 0.00000
|
|
112 9D+1 0.00000 -0.11332 0.09217 0.00000 0.22743
|
|
113 9D-1 -0.36393 0.00000 0.00000 0.11410 0.00000
|
|
114 9D+2 0.72671 0.00000 0.00000 0.06435 0.00000
|
|
115 9D-2 0.00000 0.30754 -0.32843 0.00000 -0.02549
|
|
116 4 H 1S -0.07977 -0.13816 0.00000 0.42881 0.07943
|
|
117 2S 1.18241 2.04800 0.00000 -3.48626 2.45232
|
|
118 3S 1.32531 2.29551 0.00000 -2.37890 3.35508
|
|
119 4S 0.14730 0.25514 0.00000 -0.05886 0.28821
|
|
120 5PX -0.07388 -0.17489 0.05448 -0.06533 -0.07094
|
|
121 5PY -0.08958 -0.07388 -0.09435 -0.03772 -0.04216
|
|
122 5PZ 0.03568 0.06180 0.00000 0.12739 0.12895
|
|
123 6PX 1.20315 1.55318 -0.17357 -0.54390 1.03641
|
|
124 6PY 0.16391 1.20315 0.30064 -0.31402 0.68039
|
|
125 6PZ -0.44422 -0.76942 0.00000 -0.13088 -0.80637
|
|
126 7PX 0.54854 0.76482 -0.18284 -0.70592 0.63270
|
|
127 7PY 0.13142 0.54854 0.31669 -0.40756 -0.07064
|
|
128 7PZ -0.14701 -0.25463 0.00000 -0.07136 -0.79990
|
|
129 8D 0 -0.15983 -0.27684 0.00000 -0.16353 -0.33496
|
|
130 8D+1 -0.07667 -0.04737 0.15591 -0.07020 -0.35905
|
|
131 8D-1 0.04117 -0.07667 -0.27005 -0.04053 -0.02558
|
|
132 8D+2 -0.03301 -0.05791 0.27245 0.07438 -0.05815
|
|
133 8D-2 -0.05791 -0.09988 -0.15730 0.12884 -0.07166
|
|
134 9D 0 0.01705 0.02953 0.00000 0.17382 -0.04165
|
|
135 9D+1 -0.10852 -0.30128 -0.04608 -0.09881 0.10415
|
|
136 9D-1 -0.17597 -0.10852 0.07982 -0.05705 -0.07118
|
|
137 9D+2 0.41233 0.18151 -0.28443 -0.03218 0.14736
|
|
138 9D-2 0.18151 0.62192 0.16421 -0.05573 0.22975
|
|
139 5 H 1S -0.07977 0.13816 0.00000 0.42881 -0.07943
|
|
140 2S 1.18241 -2.04800 0.00000 -3.48626 -2.45232
|
|
141 3S 1.32531 -2.29551 0.00000 -2.37890 -3.35508
|
|
142 4S 0.14730 -0.25514 0.00000 -0.05886 -0.28821
|
|
143 5PX 0.07388 -0.17489 0.05448 0.06533 -0.07094
|
|
144 5PY -0.08958 0.07388 0.09435 -0.03772 0.04216
|
|
145 5PZ 0.03568 -0.06180 0.00000 0.12739 -0.12895
|
|
146 6PX -1.20315 1.55318 -0.17357 0.54390 1.03641
|
|
147 6PY 0.16391 -1.20315 -0.30064 -0.31402 -0.68039
|
|
148 6PZ -0.44422 0.76942 0.00000 -0.13088 0.80637
|
|
149 7PX -0.54854 0.76482 -0.18284 0.70592 0.63270
|
|
150 7PY 0.13142 -0.54854 -0.31669 -0.40756 0.07064
|
|
151 7PZ -0.14701 0.25463 0.00000 -0.07136 0.79990
|
|
152 8D 0 -0.15983 0.27684 0.00000 -0.16353 0.33496
|
|
153 8D+1 0.07667 -0.04737 0.15591 0.07020 -0.35905
|
|
154 8D-1 0.04117 0.07667 0.27005 -0.04053 0.02558
|
|
155 8D+2 -0.03301 0.05791 -0.27245 0.07438 0.05815
|
|
156 8D-2 0.05791 -0.09988 -0.15730 -0.12884 -0.07166
|
|
157 9D 0 0.01705 -0.02953 0.00000 0.17382 0.04165
|
|
158 9D+1 0.10852 -0.30128 -0.04608 0.09881 0.10415
|
|
159 9D-1 -0.17597 0.10852 -0.07982 -0.05705 0.07118
|
|
160 9D+2 0.41233 -0.18151 0.28443 -0.03218 -0.14736
|
|
161 9D-2 -0.18151 0.62192 0.16421 0.05573 0.22975
|
|
162 6 H 1S 0.15954 0.00000 0.00000 0.42881 0.00000
|
|
163 2S -2.36483 0.00000 0.00000 -3.48626 0.00000
|
|
164 3S -2.65063 0.00000 0.00000 -2.37890 0.00000
|
|
165 4S -0.29461 0.00000 0.00000 -0.05886 0.00000
|
|
166 5PX 0.00000 0.04692 -0.10895 0.00000 0.00209
|
|
167 5PY 0.21755 0.00000 0.00000 -0.07543 0.00000
|
|
168 5PZ 0.07136 0.00000 0.00000 -0.12739 0.00000
|
|
169 6PX 0.00000 0.53073 0.34715 0.00000 -0.14206
|
|
170 6PY -2.24782 0.00000 0.00000 -0.62804 0.00000
|
|
171 6PZ -0.88844 0.00000 0.00000 0.13088 0.00000
|
|
172 7PX 0.00000 0.18528 0.36568 0.00000 0.75505
|
|
173 7PY -1.08152 0.00000 0.00000 -0.81513 0.00000
|
|
174 7PZ -0.29402 0.00000 0.00000 0.07136 0.00000
|
|
175 8D 0 0.31967 0.00000 0.00000 -0.16353 0.00000
|
|
176 8D+1 0.00000 0.08543 0.31183 0.00000 0.31474
|
|
177 8D-1 -0.09163 0.00000 0.00000 0.08106 0.00000
|
|
178 8D+2 -0.13331 0.00000 0.00000 -0.14877 0.00000
|
|
179 8D-2 0.00000 0.00043 -0.31460 0.00000 -0.02906
|
|
180 9D 0 -0.03409 0.00000 0.00000 0.17382 0.00000
|
|
181 9D+1 0.00000 -0.11332 -0.09217 0.00000 -0.22743
|
|
182 9D-1 -0.36393 0.00000 0.00000 0.11410 0.00000
|
|
183 9D+2 0.72671 0.00000 0.00000 0.06435 0.00000
|
|
184 9D-2 0.00000 0.30754 0.32843 0.00000 0.02549
|
|
185 7 H 1S -0.07977 0.13816 0.00000 0.42881 0.07943
|
|
186 2S 1.18241 -2.04800 0.00000 -3.48626 2.45232
|
|
187 3S 1.32531 -2.29551 0.00000 -2.37890 3.35508
|
|
188 4S 0.14730 -0.25514 0.00000 -0.05886 0.28821
|
|
189 5PX -0.07388 0.17489 0.05448 -0.06533 -0.07094
|
|
190 5PY 0.08958 -0.07388 0.09435 0.03772 0.04216
|
|
191 5PZ -0.03568 0.06180 0.00000 -0.12739 -0.12895
|
|
192 6PX 1.20315 -1.55318 -0.17357 -0.54390 1.03641
|
|
193 6PY -0.16391 1.20315 -0.30064 0.31402 -0.68039
|
|
194 6PZ 0.44422 -0.76942 0.00000 0.13088 0.80637
|
|
195 7PX 0.54854 -0.76482 -0.18284 -0.70592 0.63270
|
|
196 7PY -0.13142 0.54854 -0.31669 0.40756 0.07064
|
|
197 7PZ 0.14701 -0.25463 0.00000 0.07136 0.79990
|
|
198 8D 0 -0.15983 0.27684 0.00000 -0.16353 -0.33496
|
|
199 8D+1 0.07667 -0.04737 -0.15591 0.07020 0.35905
|
|
200 8D-1 0.04117 0.07667 -0.27005 -0.04053 -0.02558
|
|
201 8D+2 -0.03301 0.05791 0.27245 0.07438 -0.05815
|
|
202 8D-2 0.05791 -0.09988 0.15730 -0.12884 0.07166
|
|
203 9D 0 0.01705 -0.02953 0.00000 0.17382 -0.04165
|
|
204 9D+1 0.10852 -0.30128 0.04608 0.09881 -0.10415
|
|
205 9D-1 -0.17597 0.10852 0.07982 -0.05705 -0.07118
|
|
206 9D+2 0.41233 -0.18151 -0.28443 -0.03218 0.14736
|
|
207 9D-2 -0.18151 0.62192 -0.16421 0.05573 -0.22975
|
|
208 8 H 1S -0.07977 -0.13816 0.00000 0.42881 -0.07943
|
|
209 2S 1.18241 2.04800 0.00000 -3.48626 -2.45232
|
|
210 3S 1.32531 2.29551 0.00000 -2.37890 -3.35508
|
|
211 4S 0.14730 0.25514 0.00000 -0.05886 -0.28821
|
|
212 5PX 0.07388 0.17489 0.05448 0.06533 -0.07094
|
|
213 5PY 0.08958 0.07388 -0.09435 0.03772 -0.04216
|
|
214 5PZ -0.03568 -0.06180 0.00000 -0.12739 0.12895
|
|
215 6PX -1.20315 -1.55318 -0.17357 0.54390 1.03641
|
|
216 6PY -0.16391 -1.20315 0.30064 0.31402 0.68039
|
|
217 6PZ 0.44422 0.76942 0.00000 0.13088 -0.80637
|
|
218 7PX -0.54854 -0.76482 -0.18284 0.70592 0.63270
|
|
219 7PY -0.13142 -0.54854 0.31669 0.40756 -0.07064
|
|
220 7PZ 0.14701 0.25463 0.00000 0.07136 -0.79990
|
|
221 8D 0 -0.15983 -0.27684 0.00000 -0.16353 0.33496
|
|
222 8D+1 -0.07667 -0.04737 -0.15591 -0.07020 0.35905
|
|
223 8D-1 0.04117 -0.07667 0.27005 -0.04053 0.02558
|
|
224 8D+2 -0.03301 -0.05791 -0.27245 0.07438 0.05815
|
|
225 8D-2 -0.05791 -0.09988 0.15730 0.12884 0.07166
|
|
226 9D 0 0.01705 0.02953 0.00000 0.17382 0.04165
|
|
227 9D+1 -0.10852 -0.30128 0.04608 -0.09881 -0.10415
|
|
228 9D-1 -0.17597 -0.10852 -0.07982 -0.05705 0.07118
|
|
229 9D+2 0.41233 0.18151 0.28443 -0.03218 -0.14736
|
|
230 9D-2 0.18151 0.62192 -0.16421 -0.05573 -0.22975
|
|
176 177 178 179 180
|
|
(EU)--V (A2G)--V (EU)--V (EU)--V (EG)--V
|
|
Eigenvalues -- 4.15541 4.18395 4.18947 4.18947 4.21491
|
|
1 1 C 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 -0.33845 0.00000 -0.52140
|
|
7 6PY 0.27902 0.00000 0.00000 0.33845 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 4.31852 0.00000 5.28766
|
|
10 7PY -2.90524 0.00000 0.00000 -4.31852 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 3.26894 0.00000 6.69925
|
|
13 8PY -1.83503 0.00000 0.00000 -3.26894 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 -0.11190 0.00000 0.07098
|
|
16 9PY -0.26910 0.00000 0.00000 0.11190 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 0.28576 0.00000 -0.09590
|
|
20 10D-1 0.14775 0.00000 0.00000 -0.28576 0.00000
|
|
21 10D+2 0.11373 0.00000 0.00000 -0.27826 0.00000
|
|
22 10D-2 0.00000 0.00000 0.27826 0.00000 0.19606
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.94234 0.00000 3.61647
|
|
25 11D-1 -0.90069 0.00000 0.00000 -0.94234 0.00000
|
|
26 11D+2 1.11575 0.00000 0.00000 3.91021 0.00000
|
|
27 11D-2 0.00000 0.00000 -3.91021 0.00000 -3.96270
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.57919 0.00000 1.73715
|
|
30 12D-1 0.88414 0.00000 0.00000 -0.57919 0.00000
|
|
31 12D+2 1.53759 0.00000 0.00000 0.55955 0.00000
|
|
32 12D-2 0.00000 0.00000 -0.55955 0.00000 -1.20577
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 -0.20420 0.00000 0.04466
|
|
35 13F-1 -0.01850 0.00000 0.00000 0.20420 0.00000
|
|
36 13F+2 0.26922 0.00000 0.00000 0.60824 0.00000
|
|
37 13F-2 0.00000 0.00000 -0.60824 0.00000 -0.56343
|
|
38 13F+3 0.00000 -0.12520 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 -0.12369 0.00000 -0.65698
|
|
42 14F-1 0.52220 0.00000 0.00000 0.12369 0.00000
|
|
43 14F+2 -0.45597 0.00000 0.00000 -1.33516 0.00000
|
|
44 14F-2 0.00000 0.00000 1.33516 0.00000 -0.97113
|
|
45 14F+3 0.00000 0.83750 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 6PX 0.00000 0.00000 -0.33845 0.00000 0.52140
|
|
53 6PY 0.27902 0.00000 0.00000 0.33845 0.00000
|
|
54 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 4.31852 0.00000 -5.28766
|
|
56 7PY -2.90524 0.00000 0.00000 -4.31852 0.00000
|
|
57 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 3.26894 0.00000 -6.69925
|
|
59 8PY -1.83503 0.00000 0.00000 -3.26894 0.00000
|
|
60 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 -0.11190 0.00000 -0.07098
|
|
62 9PY -0.26910 0.00000 0.00000 0.11190 0.00000
|
|
63 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 -0.28576 0.00000 -0.09590
|
|
66 10D-1 -0.14775 0.00000 0.00000 0.28576 0.00000
|
|
67 10D+2 -0.11373 0.00000 0.00000 0.27826 0.00000
|
|
68 10D-2 0.00000 0.00000 -0.27826 0.00000 0.19606
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 -0.94234 0.00000 3.61647
|
|
71 11D-1 0.90069 0.00000 0.00000 0.94234 0.00000
|
|
72 11D+2 -1.11575 0.00000 0.00000 -3.91021 0.00000
|
|
73 11D-2 0.00000 0.00000 3.91021 0.00000 -3.96270
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 -0.57919 0.00000 1.73715
|
|
76 12D-1 -0.88414 0.00000 0.00000 0.57919 0.00000
|
|
77 12D+2 -1.53759 0.00000 0.00000 -0.55955 0.00000
|
|
78 12D-2 0.00000 0.00000 0.55955 0.00000 -1.20577
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 -0.20420 0.00000 -0.04466
|
|
81 13F-1 -0.01850 0.00000 0.00000 0.20420 0.00000
|
|
82 13F+2 0.26922 0.00000 0.00000 0.60824 0.00000
|
|
83 13F-2 0.00000 0.00000 -0.60824 0.00000 0.56343
|
|
84 13F+3 0.00000 0.12520 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 -0.12369 0.00000 0.65698
|
|
88 14F-1 0.52220 0.00000 0.00000 0.12369 0.00000
|
|
89 14F+2 -0.45597 0.00000 0.00000 -1.33516 0.00000
|
|
90 14F-2 0.00000 0.00000 1.33516 0.00000 0.97113
|
|
91 14F+3 0.00000 -0.83750 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 3 H 1S 0.09171 0.00000 0.00000 0.15635 0.00000
|
|
94 2S 2.83170 0.00000 0.00000 5.24946 0.00000
|
|
95 3S 3.87412 0.00000 0.00000 6.42792 0.00000
|
|
96 4S 0.33279 0.00000 0.00000 -0.00694 0.00000
|
|
97 5PX 0.00000 -0.06572 0.04874 0.00000 0.14030
|
|
98 5PY 0.09528 0.00000 0.00000 0.17907 0.00000
|
|
99 5PZ 0.14890 0.00000 0.00000 -0.06207 0.00000
|
|
100 6PX 0.00000 0.52850 0.49115 0.00000 0.54262
|
|
101 6PY -1.42923 0.00000 0.00000 -2.72265 0.00000
|
|
102 6PZ -0.93111 0.00000 0.00000 -1.65262 0.00000
|
|
103 7PX 0.00000 0.29951 0.62984 0.00000 0.39864
|
|
104 7PY -0.59191 0.00000 0.00000 -2.00459 0.00000
|
|
105 7PZ -0.92365 0.00000 0.00000 -0.35080 0.00000
|
|
106 8D 0 -0.38678 0.00000 0.00000 0.21698 0.00000
|
|
107 8D+1 0.00000 -0.30315 -0.17216 0.00000 0.30942
|
|
108 8D-1 0.37381 0.00000 0.00000 0.17197 0.00000
|
|
109 8D+2 0.10524 0.00000 0.00000 -0.41995 0.00000
|
|
110 8D-2 0.00000 0.37086 0.06986 0.00000 0.04161
|
|
111 9D 0 -0.04809 0.00000 0.00000 -0.30871 0.00000
|
|
112 9D+1 0.00000 0.13159 -0.50277 0.00000 -0.28364
|
|
113 9D-1 -0.06305 0.00000 0.00000 0.27788 0.00000
|
|
114 9D+2 -0.31482 0.00000 0.00000 -0.21463 0.00000
|
|
115 9D-2 0.00000 -0.23877 -0.35729 0.00000 -0.33398
|
|
116 4 H 1S -0.04586 0.00000 0.13540 -0.07817 0.25082
|
|
117 2S -1.41585 0.00000 4.54616 -2.62473 7.56978
|
|
118 3S -1.93706 0.00000 5.56674 -3.21396 9.76068
|
|
119 4S -0.16640 0.00000 -0.00601 0.00347 0.23696
|
|
120 5PX 0.04216 0.03286 -0.12212 0.09864 -0.02502
|
|
121 5PY 0.02225 -0.05691 -0.09864 0.00821 -0.09545
|
|
122 5PZ -0.07445 0.00000 -0.05375 0.03103 -0.07582
|
|
123 6PX -0.68039 -0.26425 2.16477 -0.96627 2.83318
|
|
124 6PY -0.25076 0.45770 0.96627 -1.04902 1.32245
|
|
125 6PZ 0.46556 0.00000 -1.43121 0.82631 -0.80089
|
|
126 7PX 0.07064 -0.14975 1.66090 -0.59528 2.05057
|
|
127 7PY -0.71427 0.25938 0.59528 -0.97353 0.95374
|
|
128 7PZ 0.46182 0.00000 -0.30380 0.17540 -0.53413
|
|
129 8D 0 0.19339 0.00000 0.18791 -0.10849 -0.01531
|
|
130 8D+1 0.02558 0.15158 -0.17202 -0.00008 0.01969
|
|
131 8D-1 0.32951 -0.26254 0.00008 0.17211 -0.16727
|
|
132 8D+2 0.00451 0.32118 0.15159 -0.15738 0.17363
|
|
133 8D-2 0.05815 -0.18543 0.33243 -0.15159 0.34234
|
|
134 9D 0 0.02405 0.00000 -0.26735 0.15436 -0.34628
|
|
135 9D+1 0.07118 -0.06579 -0.33411 -0.09738 -0.22692
|
|
136 9D-1 -0.18634 0.11396 0.09738 0.44655 0.03275
|
|
137 9D+2 -0.05959 -0.20678 0.24765 0.21431 0.24373
|
|
138 9D-2 -0.14736 0.11939 0.07165 -0.24765 0.08817
|
|
139 5 H 1S -0.04586 0.00000 -0.13540 -0.07817 -0.25082
|
|
140 2S -1.41585 0.00000 -4.54616 -2.62473 -7.56978
|
|
141 3S -1.93706 0.00000 -5.56674 -3.21396 -9.76068
|
|
142 4S -0.16640 0.00000 0.00601 0.00347 -0.23696
|
|
143 5PX -0.04216 0.03286 -0.12212 -0.09864 -0.02502
|
|
144 5PY 0.02225 0.05691 0.09864 0.00821 0.09545
|
|
145 5PZ -0.07445 0.00000 0.05375 0.03103 0.07582
|
|
146 6PX 0.68039 -0.26425 2.16477 0.96627 2.83318
|
|
147 6PY -0.25076 -0.45770 -0.96627 -1.04902 -1.32245
|
|
148 6PZ 0.46556 0.00000 1.43121 0.82631 0.80089
|
|
149 7PX -0.07064 -0.14975 1.66090 0.59528 2.05057
|
|
150 7PY -0.71427 -0.25938 -0.59528 -0.97353 -0.95374
|
|
151 7PZ 0.46182 0.00000 0.30380 0.17540 0.53413
|
|
152 8D 0 0.19339 0.00000 -0.18791 -0.10849 0.01531
|
|
153 8D+1 -0.02558 0.15158 -0.17202 0.00008 0.01969
|
|
154 8D-1 0.32951 0.26254 -0.00008 0.17211 0.16727
|
|
155 8D+2 0.00451 -0.32118 -0.15159 -0.15738 -0.17363
|
|
156 8D-2 -0.05815 -0.18543 0.33243 0.15159 0.34234
|
|
157 9D 0 0.02405 0.00000 0.26735 0.15436 0.34628
|
|
158 9D+1 -0.07118 -0.06579 -0.33411 0.09738 -0.22692
|
|
159 9D-1 -0.18634 -0.11396 -0.09738 0.44655 -0.03275
|
|
160 9D+2 -0.05959 0.20678 -0.24765 0.21431 -0.24373
|
|
161 9D-2 0.14736 0.11939 0.07165 0.24765 0.08817
|
|
162 6 H 1S -0.09171 0.00000 0.00000 -0.15635 0.00000
|
|
163 2S -2.83170 0.00000 0.00000 -5.24946 0.00000
|
|
164 3S -3.87412 0.00000 0.00000 -6.42792 0.00000
|
|
165 4S -0.33279 0.00000 0.00000 0.00694 0.00000
|
|
166 5PX 0.00000 0.06572 0.04874 0.00000 -0.14030
|
|
167 5PY 0.09528 0.00000 0.00000 0.17907 0.00000
|
|
168 5PZ 0.14890 0.00000 0.00000 -0.06207 0.00000
|
|
169 6PX 0.00000 -0.52850 0.49115 0.00000 -0.54262
|
|
170 6PY -1.42923 0.00000 0.00000 -2.72265 0.00000
|
|
171 6PZ -0.93111 0.00000 0.00000 -1.65262 0.00000
|
|
172 7PX 0.00000 -0.29951 0.62984 0.00000 -0.39864
|
|
173 7PY -0.59191 0.00000 0.00000 -2.00459 0.00000
|
|
174 7PZ -0.92365 0.00000 0.00000 -0.35080 0.00000
|
|
175 8D 0 0.38678 0.00000 0.00000 -0.21698 0.00000
|
|
176 8D+1 0.00000 -0.30315 0.17216 0.00000 0.30942
|
|
177 8D-1 -0.37381 0.00000 0.00000 -0.17197 0.00000
|
|
178 8D+2 -0.10524 0.00000 0.00000 0.41995 0.00000
|
|
179 8D-2 0.00000 0.37086 -0.06986 0.00000 0.04161
|
|
180 9D 0 0.04809 0.00000 0.00000 0.30871 0.00000
|
|
181 9D+1 0.00000 0.13159 0.50277 0.00000 -0.28364
|
|
182 9D-1 0.06305 0.00000 0.00000 -0.27788 0.00000
|
|
183 9D+2 0.31482 0.00000 0.00000 0.21463 0.00000
|
|
184 9D-2 0.00000 -0.23877 0.35729 0.00000 -0.33398
|
|
185 7 H 1S 0.04586 0.00000 0.13540 0.07817 -0.25082
|
|
186 2S 1.41585 0.00000 4.54616 2.62473 -7.56978
|
|
187 3S 1.93706 0.00000 5.56674 3.21396 -9.76068
|
|
188 4S 0.16640 0.00000 -0.00601 -0.00347 -0.23696
|
|
189 5PX -0.04216 -0.03286 -0.12212 -0.09864 0.02502
|
|
190 5PY 0.02225 -0.05691 0.09864 0.00821 -0.09545
|
|
191 5PZ -0.07445 0.00000 0.05375 0.03103 -0.07582
|
|
192 6PX 0.68039 0.26425 2.16477 0.96627 -2.83318
|
|
193 6PY -0.25076 0.45770 -0.96627 -1.04902 1.32245
|
|
194 6PZ 0.46556 0.00000 1.43121 0.82631 -0.80089
|
|
195 7PX -0.07064 0.14975 1.66090 0.59528 -2.05057
|
|
196 7PY -0.71427 0.25938 -0.59528 -0.97353 0.95374
|
|
197 7PZ 0.46182 0.00000 0.30380 0.17540 -0.53413
|
|
198 8D 0 -0.19339 0.00000 0.18791 0.10849 0.01531
|
|
199 8D+1 0.02558 0.15158 0.17202 -0.00008 0.01969
|
|
200 8D-1 -0.32951 0.26254 0.00008 -0.17211 0.16727
|
|
201 8D+2 -0.00451 -0.32118 0.15159 0.15738 -0.17363
|
|
202 8D-2 0.05815 -0.18543 -0.33243 -0.15159 0.34234
|
|
203 9D 0 -0.02405 0.00000 -0.26735 -0.15436 0.34628
|
|
204 9D+1 0.07118 -0.06579 0.33411 -0.09738 -0.22692
|
|
205 9D-1 0.18634 -0.11396 0.09738 -0.44655 -0.03275
|
|
206 9D+2 0.05959 0.20678 0.24765 -0.21431 -0.24373
|
|
207 9D-2 -0.14736 0.11939 -0.07165 -0.24765 0.08817
|
|
208 8 H 1S 0.04586 0.00000 -0.13540 0.07817 0.25082
|
|
209 2S 1.41585 0.00000 -4.54616 2.62473 7.56978
|
|
210 3S 1.93706 0.00000 -5.56674 3.21396 9.76068
|
|
211 4S 0.16640 0.00000 0.00601 -0.00347 0.23696
|
|
212 5PX 0.04216 -0.03286 -0.12212 0.09864 0.02502
|
|
213 5PY 0.02225 0.05691 -0.09864 0.00821 0.09545
|
|
214 5PZ -0.07445 0.00000 -0.05375 0.03103 0.07582
|
|
215 6PX -0.68039 0.26425 2.16477 -0.96627 -2.83318
|
|
216 6PY -0.25076 -0.45770 0.96627 -1.04902 -1.32245
|
|
217 6PZ 0.46556 0.00000 -1.43121 0.82631 0.80089
|
|
218 7PX 0.07064 0.14975 1.66090 -0.59528 -2.05057
|
|
219 7PY -0.71427 -0.25938 0.59528 -0.97353 -0.95374
|
|
220 7PZ 0.46182 0.00000 -0.30380 0.17540 0.53413
|
|
221 8D 0 -0.19339 0.00000 -0.18791 0.10849 -0.01531
|
|
222 8D+1 -0.02558 0.15158 0.17202 0.00008 0.01969
|
|
223 8D-1 -0.32951 -0.26254 -0.00008 -0.17211 -0.16727
|
|
224 8D+2 -0.00451 0.32118 -0.15159 0.15738 0.17363
|
|
225 8D-2 -0.05815 -0.18543 -0.33243 0.15159 0.34234
|
|
226 9D 0 -0.02405 0.00000 0.26735 -0.15436 -0.34628
|
|
227 9D+1 -0.07118 -0.06579 0.33411 0.09738 -0.22692
|
|
228 9D-1 0.18634 0.11396 -0.09738 -0.44655 0.03275
|
|
229 9D+2 0.05959 -0.20678 -0.24765 -0.21431 0.24373
|
|
230 9D-2 0.14736 0.11939 -0.07165 0.24765 0.08817
|
|
181 182 183 184 185
|
|
(EG)--V (A2U)--V (A1G)--V (EG)--V (EG)--V
|
|
Eigenvalues -- 4.21491 4.45950 4.47276 4.51697 4.51697
|
|
1 1 C 1S 0.00000 0.03737 0.04853 0.00000 0.00000
|
|
2 2S 0.00000 -0.74970 -0.21994 0.00000 0.00000
|
|
3 3S 0.00000 -1.05901 -0.23689 0.00000 0.00000
|
|
4 4S 0.00000 27.87238 0.42173 0.00000 0.00000
|
|
5 5S 0.00000 3.88140 0.46937 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 -0.44909 0.00000
|
|
7 6PY 0.52140 0.00000 0.00000 0.00000 0.44909
|
|
8 6PZ 0.00000 0.00811 0.17636 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 3.20334 0.00000
|
|
10 7PY -5.28766 0.00000 0.00000 0.00000 -3.20334
|
|
11 7PZ 0.00000 -0.92534 1.31235 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 2.36422 0.00000
|
|
13 8PY -6.69925 0.00000 0.00000 0.00000 -2.36422
|
|
14 8PZ 0.00000 -6.67332 -1.50683 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.14265 0.00000
|
|
16 9PY -0.07098 0.00000 0.00000 0.00000 -0.14265
|
|
17 9PZ 0.00000 -0.68171 -0.13398 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.14945 -0.53891 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.62249 0.00000
|
|
20 10D-1 0.09590 0.00000 0.00000 0.00000 0.62249
|
|
21 10D+2 -0.19606 0.00000 0.00000 0.00000 0.19440
|
|
22 10D-2 0.00000 0.00000 0.00000 -0.19440 0.00000
|
|
23 11D 0 0.00000 1.27993 1.87459 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 4.21171 0.00000
|
|
25 11D-1 -3.61647 0.00000 0.00000 0.00000 -4.21171
|
|
26 11D+2 3.96270 0.00000 0.00000 0.00000 1.55485
|
|
27 11D-2 0.00000 0.00000 0.00000 -1.55485 0.00000
|
|
28 12D 0 0.00000 1.52382 0.12526 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 -1.06148 0.00000
|
|
30 12D-1 -1.73715 0.00000 0.00000 0.00000 1.06148
|
|
31 12D+2 1.20577 0.00000 0.00000 0.00000 0.09276
|
|
32 12D-2 0.00000 0.00000 0.00000 -0.09276 0.00000
|
|
33 13F 0 0.00000 0.02902 -0.12922 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.09981 0.00000
|
|
35 13F-1 -0.04466 0.00000 0.00000 0.00000 -0.09981
|
|
36 13F+2 0.56343 0.00000 0.00000 0.00000 -0.05689
|
|
37 13F-2 0.00000 0.00000 0.00000 0.05689 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.49448 -0.15789 0.00000 0.00000
|
|
40 14F 0 0.00000 -1.08586 -0.30065 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 -0.57185 0.00000
|
|
42 14F-1 0.65698 0.00000 0.00000 0.00000 0.57185
|
|
43 14F+2 0.97113 0.00000 0.00000 0.00000 0.83485
|
|
44 14F-2 0.00000 0.00000 0.00000 -0.83485 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 -0.89351 0.31795 0.00000 0.00000
|
|
47 2 C 1S 0.00000 -0.03737 0.04853 0.00000 0.00000
|
|
48 2S 0.00000 0.74970 -0.21994 0.00000 0.00000
|
|
49 3S 0.00000 1.05901 -0.23689 0.00000 0.00000
|
|
50 4S 0.00000 -27.87238 0.42173 0.00000 0.00000
|
|
51 5S 0.00000 -3.88140 0.46937 0.00000 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 0.44909 0.00000
|
|
53 6PY -0.52140 0.00000 0.00000 0.00000 -0.44909
|
|
54 6PZ 0.00000 0.00811 -0.17636 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 -3.20334 0.00000
|
|
56 7PY 5.28766 0.00000 0.00000 0.00000 3.20334
|
|
57 7PZ 0.00000 -0.92534 -1.31235 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 -2.36422 0.00000
|
|
59 8PY 6.69925 0.00000 0.00000 0.00000 2.36422
|
|
60 8PZ 0.00000 -6.67332 1.50683 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 -0.14265 0.00000
|
|
62 9PY 0.07098 0.00000 0.00000 0.00000 0.14265
|
|
63 9PZ 0.00000 -0.68171 0.13398 0.00000 0.00000
|
|
64 10D 0 0.00000 0.14945 -0.53891 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 -0.62249 0.00000
|
|
66 10D-1 0.09590 0.00000 0.00000 0.00000 0.62249
|
|
67 10D+2 -0.19606 0.00000 0.00000 0.00000 0.19440
|
|
68 10D-2 0.00000 0.00000 0.00000 -0.19440 0.00000
|
|
69 11D 0 0.00000 -1.27993 1.87459 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 4.21171 0.00000
|
|
71 11D-1 -3.61647 0.00000 0.00000 0.00000 -4.21171
|
|
72 11D+2 3.96270 0.00000 0.00000 0.00000 1.55485
|
|
73 11D-2 0.00000 0.00000 0.00000 -1.55485 0.00000
|
|
74 12D 0 0.00000 -1.52382 0.12526 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 -1.06148 0.00000
|
|
76 12D-1 -1.73715 0.00000 0.00000 0.00000 1.06148
|
|
77 12D+2 1.20577 0.00000 0.00000 0.00000 0.09276
|
|
78 12D-2 0.00000 0.00000 0.00000 -0.09276 0.00000
|
|
79 13F 0 0.00000 0.02902 0.12922 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 -0.09981 0.00000
|
|
81 13F-1 0.04466 0.00000 0.00000 0.00000 0.09981
|
|
82 13F+2 -0.56343 0.00000 0.00000 0.00000 0.05689
|
|
83 13F-2 0.00000 0.00000 0.00000 -0.05689 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.49448 0.15789 0.00000 0.00000
|
|
86 14F 0 0.00000 -1.08586 0.30065 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.57185 0.00000
|
|
88 14F-1 -0.65698 0.00000 0.00000 0.00000 -0.57185
|
|
89 14F+2 -0.97113 0.00000 0.00000 0.00000 -0.83485
|
|
90 14F-2 0.00000 0.00000 0.00000 0.83485 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 -0.89351 -0.31795 0.00000 0.00000
|
|
93 3 H 1S 0.28962 0.45916 0.04672 0.00000 0.08914
|
|
94 2S 8.74083 -3.44839 0.13378 0.00000 5.74952
|
|
95 3S 11.27067 -1.10844 -0.33239 0.00000 0.07680
|
|
96 4S 0.27362 0.05830 -0.04013 0.00000 0.14027
|
|
97 5PX 0.00000 0.00000 0.00000 -0.04671 0.00000
|
|
98 5PY 0.08012 0.14848 -0.11768 0.00000 -0.00577
|
|
99 5PZ -0.08755 0.11631 -0.12684 0.00000 -0.21750
|
|
100 6PX 0.00000 0.00000 0.00000 -0.11741 0.00000
|
|
101 6PY -3.59670 0.14843 0.52065 0.00000 -2.29866
|
|
102 6PZ -0.92479 -0.22308 -0.19821 0.00000 0.18132
|
|
103 7PX 0.00000 0.00000 0.00000 0.14762 0.00000
|
|
104 7PY -2.60121 0.36280 0.07410 0.00000 -0.28192
|
|
105 7PZ -0.61676 -0.30364 0.20154 0.00000 0.06837
|
|
106 8D 0 -0.01768 0.03292 -0.24384 0.00000 0.18604
|
|
107 8D+1 0.00000 0.00000 0.00000 -0.39159 0.00000
|
|
108 8D-1 0.07688 0.12231 0.18211 0.00000 0.11803
|
|
109 8D+2 -0.44259 -0.29258 0.27610 0.00000 -0.01483
|
|
110 8D-2 0.00000 0.00000 0.00000 0.22969 0.00000
|
|
111 9D 0 -0.39985 0.12220 0.22409 0.00000 -0.58130
|
|
112 9D+1 0.00000 0.00000 0.00000 0.25877 0.00000
|
|
113 9D-1 0.20801 0.33393 0.01775 0.00000 -0.17827
|
|
114 9D+2 -0.22889 -0.09781 0.11695 0.00000 -0.26032
|
|
115 9D-2 0.00000 0.00000 0.00000 -0.01085 0.00000
|
|
116 4 H 1S -0.14481 0.45916 0.04672 0.07719 -0.04457
|
|
117 2S -4.37042 -3.44839 0.13378 4.97923 -2.87476
|
|
118 3S -5.63533 -1.10844 -0.33239 0.06651 -0.03840
|
|
119 4S -0.13681 0.05830 -0.04013 0.12148 -0.07014
|
|
120 5PX 0.09545 -0.12859 0.10191 -0.00735 -0.02272
|
|
121 5PY -0.08520 -0.07424 0.05884 0.02272 0.03359
|
|
122 5PZ 0.04377 0.11631 -0.12684 -0.18836 0.10875
|
|
123 6PX -1.32245 -0.12854 -0.45090 1.69464 -1.04619
|
|
124 6PY -1.30614 -0.07421 -0.26033 1.04619 -0.48661
|
|
125 6PZ 0.46239 -0.22308 -0.19821 0.15703 -0.09066
|
|
126 7PX -0.95374 -0.31420 -0.06417 0.24834 -0.05815
|
|
127 7PY -0.94928 -0.18140 -0.03705 0.05815 -0.18119
|
|
128 7PZ 0.30838 -0.30364 0.20154 0.05921 -0.03418
|
|
129 8D 0 0.00884 0.03292 -0.24384 0.16112 -0.09302
|
|
130 8D+1 0.16727 -0.10593 -0.15771 -0.18642 -0.11846
|
|
131 8D-1 -0.21285 -0.06116 -0.09106 0.11846 0.32320
|
|
132 8D+2 -0.14185 0.14629 -0.13805 -0.09304 -0.17598
|
|
133 8D-2 -0.17363 0.25338 -0.23911 0.06855 0.09304
|
|
134 9D 0 0.19992 0.12220 0.22409 -0.50342 0.29065
|
|
135 9D+1 -0.03275 -0.28919 -0.01537 0.19840 0.03486
|
|
136 9D-1 0.26473 -0.16696 -0.00887 -0.03486 -0.23865
|
|
137 9D+2 0.19326 0.04890 -0.05847 0.11742 -0.05694
|
|
138 9D-2 -0.24373 0.08471 -0.10128 0.19253 -0.11742
|
|
139 5 H 1S -0.14481 0.45916 0.04672 -0.07719 -0.04457
|
|
140 2S -4.37042 -3.44839 0.13378 -4.97923 -2.87476
|
|
141 3S -5.63533 -1.10844 -0.33239 -0.06651 -0.03840
|
|
142 4S -0.13681 0.05830 -0.04013 -0.12148 -0.07014
|
|
143 5PX -0.09545 0.12859 -0.10191 -0.00735 0.02272
|
|
144 5PY -0.08520 -0.07424 0.05884 -0.02272 0.03359
|
|
145 5PZ 0.04377 0.11631 -0.12684 0.18836 0.10875
|
|
146 6PX 1.32245 0.12854 0.45090 1.69464 1.04619
|
|
147 6PY -1.30614 -0.07421 -0.26033 -1.04619 -0.48661
|
|
148 6PZ 0.46239 -0.22308 -0.19821 -0.15703 -0.09066
|
|
149 7PX 0.95374 0.31420 0.06417 0.24834 0.05815
|
|
150 7PY -0.94928 -0.18140 -0.03705 -0.05815 -0.18119
|
|
151 7PZ 0.30838 -0.30364 0.20154 -0.05921 -0.03418
|
|
152 8D 0 0.00884 0.03292 -0.24384 -0.16112 -0.09302
|
|
153 8D+1 -0.16727 0.10593 0.15771 -0.18642 0.11846
|
|
154 8D-1 -0.21285 -0.06116 -0.09106 -0.11846 0.32320
|
|
155 8D+2 -0.14185 0.14629 -0.13805 0.09304 -0.17598
|
|
156 8D-2 0.17363 -0.25338 0.23911 0.06855 -0.09304
|
|
157 9D 0 0.19992 0.12220 0.22409 0.50342 0.29065
|
|
158 9D+1 0.03275 0.28919 0.01537 0.19840 -0.03486
|
|
159 9D-1 0.26473 -0.16696 -0.00887 0.03486 -0.23865
|
|
160 9D+2 0.19326 0.04890 -0.05847 -0.11742 -0.05694
|
|
161 9D-2 0.24373 -0.08471 0.10128 0.19253 0.11742
|
|
162 6 H 1S 0.28962 -0.45916 0.04672 0.00000 0.08914
|
|
163 2S 8.74083 3.44839 0.13378 0.00000 5.74952
|
|
164 3S 11.27067 1.10844 -0.33239 0.00000 0.07680
|
|
165 4S 0.27362 -0.05830 -0.04013 0.00000 0.14027
|
|
166 5PX 0.00000 0.00000 0.00000 0.04671 0.00000
|
|
167 5PY -0.08012 0.14848 0.11768 0.00000 0.00577
|
|
168 5PZ 0.08755 0.11631 0.12684 0.00000 0.21750
|
|
169 6PX 0.00000 0.00000 0.00000 0.11741 0.00000
|
|
170 6PY 3.59670 0.14843 -0.52065 0.00000 2.29866
|
|
171 6PZ 0.92479 -0.22308 0.19821 0.00000 -0.18132
|
|
172 7PX 0.00000 0.00000 0.00000 -0.14762 0.00000
|
|
173 7PY 2.60121 0.36280 -0.07410 0.00000 0.28192
|
|
174 7PZ 0.61676 -0.30364 -0.20154 0.00000 -0.06837
|
|
175 8D 0 -0.01768 -0.03292 -0.24384 0.00000 0.18604
|
|
176 8D+1 0.00000 0.00000 0.00000 -0.39159 0.00000
|
|
177 8D-1 0.07688 -0.12231 0.18211 0.00000 0.11803
|
|
178 8D+2 -0.44259 0.29258 0.27610 0.00000 -0.01483
|
|
179 8D-2 0.00000 0.00000 0.00000 0.22969 0.00000
|
|
180 9D 0 -0.39985 -0.12220 0.22409 0.00000 -0.58130
|
|
181 9D+1 0.00000 0.00000 0.00000 0.25877 0.00000
|
|
182 9D-1 0.20801 -0.33393 0.01775 0.00000 -0.17827
|
|
183 9D+2 -0.22889 0.09781 0.11695 0.00000 -0.26032
|
|
184 9D-2 0.00000 0.00000 0.00000 -0.01085 0.00000
|
|
185 7 H 1S -0.14481 -0.45916 0.04672 -0.07719 -0.04457
|
|
186 2S -4.37042 3.44839 0.13378 -4.97923 -2.87476
|
|
187 3S -5.63533 1.10844 -0.33239 -0.06651 -0.03840
|
|
188 4S -0.13681 -0.05830 -0.04013 -0.12148 -0.07014
|
|
189 5PX 0.09545 0.12859 0.10191 0.00735 -0.02272
|
|
190 5PY 0.08520 -0.07424 -0.05884 0.02272 -0.03359
|
|
191 5PZ -0.04377 0.11631 0.12684 -0.18836 -0.10875
|
|
192 6PX -1.32245 0.12854 -0.45090 -1.69464 -1.04619
|
|
193 6PY 1.30614 -0.07421 0.26033 1.04619 0.48661
|
|
194 6PZ -0.46239 -0.22308 0.19821 0.15703 0.09066
|
|
195 7PX -0.95374 0.31420 -0.06417 -0.24834 -0.05815
|
|
196 7PY 0.94928 -0.18140 0.03705 0.05815 0.18119
|
|
197 7PZ -0.30838 -0.30364 -0.20154 0.05921 0.03418
|
|
198 8D 0 0.00884 -0.03292 -0.24384 -0.16112 -0.09302
|
|
199 8D+1 -0.16727 -0.10593 0.15771 -0.18642 0.11846
|
|
200 8D-1 -0.21285 0.06116 -0.09106 -0.11846 0.32320
|
|
201 8D+2 -0.14185 -0.14629 -0.13805 0.09304 -0.17598
|
|
202 8D-2 0.17363 0.25338 0.23911 0.06855 -0.09304
|
|
203 9D 0 0.19992 -0.12220 0.22409 0.50342 0.29065
|
|
204 9D+1 0.03275 -0.28919 0.01537 0.19840 -0.03486
|
|
205 9D-1 0.26473 0.16696 -0.00887 0.03486 -0.23865
|
|
206 9D+2 0.19326 -0.04890 -0.05847 -0.11742 -0.05694
|
|
207 9D-2 0.24373 0.08471 0.10128 0.19253 0.11742
|
|
208 8 H 1S -0.14481 -0.45916 0.04672 0.07719 -0.04457
|
|
209 2S -4.37042 3.44839 0.13378 4.97923 -2.87476
|
|
210 3S -5.63533 1.10844 -0.33239 0.06651 -0.03840
|
|
211 4S -0.13681 -0.05830 -0.04013 0.12148 -0.07014
|
|
212 5PX -0.09545 -0.12859 -0.10191 0.00735 0.02272
|
|
213 5PY 0.08520 -0.07424 -0.05884 -0.02272 -0.03359
|
|
214 5PZ -0.04377 0.11631 0.12684 0.18836 -0.10875
|
|
215 6PX 1.32245 -0.12854 0.45090 -1.69464 1.04619
|
|
216 6PY 1.30614 -0.07421 0.26033 -1.04619 0.48661
|
|
217 6PZ -0.46239 -0.22308 0.19821 -0.15703 0.09066
|
|
218 7PX 0.95374 -0.31420 0.06417 -0.24834 0.05815
|
|
219 7PY 0.94928 -0.18140 0.03705 -0.05815 0.18119
|
|
220 7PZ -0.30838 -0.30364 -0.20154 -0.05921 0.03418
|
|
221 8D 0 0.00884 -0.03292 -0.24384 0.16112 -0.09302
|
|
222 8D+1 0.16727 0.10593 -0.15771 -0.18642 -0.11846
|
|
223 8D-1 -0.21285 0.06116 -0.09106 0.11846 0.32320
|
|
224 8D+2 -0.14185 -0.14629 -0.13805 -0.09304 -0.17598
|
|
225 8D-2 -0.17363 -0.25338 -0.23911 0.06855 0.09304
|
|
226 9D 0 0.19992 -0.12220 0.22409 -0.50342 0.29065
|
|
227 9D+1 -0.03275 0.28919 -0.01537 0.19840 0.03486
|
|
228 9D-1 0.26473 0.16696 -0.00887 -0.03486 -0.23865
|
|
229 9D+2 0.19326 -0.04890 -0.05847 0.11742 -0.05694
|
|
230 9D-2 -0.24373 -0.08471 -0.10128 0.19253 -0.11742
|
|
186 187 188 189 190
|
|
(A2U)--V (EU)--V (EU)--V (EG)--V (EG)--V
|
|
Eigenvalues -- 4.60707 4.62048 4.62048 4.76192 4.76192
|
|
1 1 C 1S -0.01057 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.39876 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.58659 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 20.70789 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 1.18048 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 -0.14429 0.00000 0.15050 0.00000
|
|
7 6PY 0.00000 0.00000 0.14429 0.00000 0.15050
|
|
8 6PZ 0.01542 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 2.06894 0.00000 1.24543 0.00000
|
|
10 7PY 0.00000 0.00000 -2.06894 0.00000 1.24543
|
|
11 7PZ 0.61877 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 1.33959 0.00000 -0.50257 0.00000
|
|
13 8PY 0.00000 0.00000 -1.33959 0.00000 -0.50257
|
|
14 8PZ -9.32431 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 -0.13054 0.00000 0.11256 0.00000
|
|
16 9PY 0.00000 0.00000 0.13054 0.00000 0.11256
|
|
17 9PZ -0.56676 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.19610 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 -0.00055 0.00000 -0.35580 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00055 0.00000 -0.35580
|
|
21 10D+2 0.00000 0.00000 -0.09356 0.00000 -0.13958
|
|
22 10D-2 0.00000 0.09356 0.00000 -0.13958 0.00000
|
|
23 11D 0 -0.53598 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.34948 0.00000 3.11154 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.34948 0.00000 3.11154
|
|
26 11D+2 0.00000 0.00000 0.93032 0.00000 -0.27018
|
|
27 11D-2 0.00000 -0.93032 0.00000 -0.27018 0.00000
|
|
28 12D 0 0.60703 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.75384 0.00000 1.42400 0.00000
|
|
30 12D-1 0.00000 0.00000 -0.75384 0.00000 1.42400
|
|
31 12D+2 0.00000 0.00000 0.44595 0.00000 0.29660
|
|
32 12D-2 0.00000 -0.44595 0.00000 0.29660 0.00000
|
|
33 13F 0 0.20428 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 -0.26590 0.00000 -0.50686 0.00000
|
|
35 13F-1 0.00000 0.00000 0.26590 0.00000 -0.50686
|
|
36 13F+2 0.00000 0.00000 0.29638 0.00000 -0.07794
|
|
37 13F-2 0.00000 -0.29638 0.00000 -0.07794 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 -0.19570 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.31865 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 -0.13469 0.00000 -1.46141 0.00000
|
|
42 14F-1 0.00000 0.00000 0.13469 0.00000 -1.46141
|
|
43 14F+2 0.00000 0.00000 0.74423 0.00000 0.21208
|
|
44 14F-2 0.00000 -0.74423 0.00000 0.21208 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.63961 0.00000 0.00000 0.00000 0.00000
|
|
47 2 C 1S 0.01057 0.00000 0.00000 0.00000 0.00000
|
|
48 2S 0.39876 0.00000 0.00000 0.00000 0.00000
|
|
49 3S 0.58659 0.00000 0.00000 0.00000 0.00000
|
|
50 4S -20.70789 0.00000 0.00000 0.00000 0.00000
|
|
51 5S -1.18048 0.00000 0.00000 0.00000 0.00000
|
|
52 6PX 0.00000 -0.14429 0.00000 -0.15050 0.00000
|
|
53 6PY 0.00000 0.00000 0.14429 0.00000 -0.15050
|
|
54 6PZ 0.01542 0.00000 0.00000 0.00000 0.00000
|
|
55 7PX 0.00000 2.06894 0.00000 -1.24543 0.00000
|
|
56 7PY 0.00000 0.00000 -2.06894 0.00000 -1.24543
|
|
57 7PZ 0.61877 0.00000 0.00000 0.00000 0.00000
|
|
58 8PX 0.00000 1.33959 0.00000 0.50257 0.00000
|
|
59 8PY 0.00000 0.00000 -1.33959 0.00000 0.50257
|
|
60 8PZ -9.32431 0.00000 0.00000 0.00000 0.00000
|
|
61 9PX 0.00000 -0.13054 0.00000 -0.11256 0.00000
|
|
62 9PY 0.00000 0.00000 0.13054 0.00000 -0.11256
|
|
63 9PZ -0.56676 0.00000 0.00000 0.00000 0.00000
|
|
64 10D 0 -0.19610 0.00000 0.00000 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00055 0.00000 -0.35580 0.00000
|
|
66 10D-1 0.00000 0.00000 -0.00055 0.00000 -0.35580
|
|
67 10D+2 0.00000 0.00000 0.09356 0.00000 -0.13958
|
|
68 10D-2 0.00000 -0.09356 0.00000 -0.13958 0.00000
|
|
69 11D 0 0.53598 0.00000 0.00000 0.00000 0.00000
|
|
70 11D+1 0.00000 -0.34948 0.00000 3.11154 0.00000
|
|
71 11D-1 0.00000 0.00000 0.34948 0.00000 3.11154
|
|
72 11D+2 0.00000 0.00000 -0.93032 0.00000 -0.27018
|
|
73 11D-2 0.00000 0.93032 0.00000 -0.27018 0.00000
|
|
74 12D 0 -0.60703 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+1 0.00000 -0.75384 0.00000 1.42400 0.00000
|
|
76 12D-1 0.00000 0.00000 0.75384 0.00000 1.42400
|
|
77 12D+2 0.00000 0.00000 -0.44595 0.00000 0.29660
|
|
78 12D-2 0.00000 0.44595 0.00000 0.29660 0.00000
|
|
79 13F 0 0.20428 0.00000 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 -0.26590 0.00000 0.50686 0.00000
|
|
81 13F-1 0.00000 0.00000 0.26590 0.00000 0.50686
|
|
82 13F+2 0.00000 0.00000 0.29638 0.00000 0.07794
|
|
83 13F-2 0.00000 -0.29638 0.00000 0.07794 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 -0.19570 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 -0.31865 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 -0.13469 0.00000 1.46141 0.00000
|
|
88 14F-1 0.00000 0.00000 0.13469 0.00000 1.46141
|
|
89 14F+2 0.00000 0.00000 0.74423 0.00000 -0.21208
|
|
90 14F-2 0.00000 -0.74423 0.00000 -0.21208 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 -0.63961 0.00000 0.00000 0.00000 0.00000
|
|
93 3 H 1S 0.18687 0.00000 0.12546 0.00000 -0.14919
|
|
94 2S -2.88940 0.00000 2.45666 0.00000 -2.32815
|
|
95 3S 0.39976 0.00000 2.77920 0.00000 -1.72395
|
|
96 4S 0.16708 0.00000 -0.09358 0.00000 -0.21156
|
|
97 5PX 0.00000 -0.15012 0.00000 0.29588 0.00000
|
|
98 5PY 0.23204 0.00000 0.00885 0.00000 0.08608
|
|
99 5PZ -0.06195 0.00000 0.13142 0.00000 -0.49979
|
|
100 6PX 0.00000 0.45608 0.00000 -0.95180 0.00000
|
|
101 6PY 0.20303 0.00000 -1.05336 0.00000 0.81912
|
|
102 6PZ 0.54340 0.00000 -0.59648 0.00000 1.40014
|
|
103 7PX 0.00000 0.39762 0.00000 -0.61534 0.00000
|
|
104 7PY -0.19984 0.00000 -0.85867 0.00000 0.38306
|
|
105 7PZ 0.33676 0.00000 0.09012 0.00000 0.05106
|
|
106 8D 0 -0.24603 0.00000 -0.12945 0.00000 0.16438
|
|
107 8D+1 0.00000 0.61745 0.00000 0.01329 0.00000
|
|
108 8D-1 0.27634 0.00000 0.25895 0.00000 -0.45968
|
|
109 8D+2 0.24172 0.00000 0.00482 0.00000 -0.05563
|
|
110 8D-2 0.00000 0.00885 0.00000 0.15760 0.00000
|
|
111 9D 0 0.20247 0.00000 0.05152 0.00000 -0.12882
|
|
112 9D+1 0.00000 -0.27284 0.00000 0.13356 0.00000
|
|
113 9D-1 -0.08044 0.00000 0.23593 0.00000 -0.25856
|
|
114 9D+2 -0.23495 0.00000 -0.17494 0.00000 -0.04696
|
|
115 9D-2 0.00000 -0.16911 0.00000 0.31277 0.00000
|
|
116 4 H 1S 0.18687 0.10865 -0.06273 0.12921 0.07460
|
|
117 2S -2.88940 2.12753 -1.22833 2.01624 1.16407
|
|
118 3S 0.39976 2.40685 -1.38960 1.49298 0.86197
|
|
119 4S 0.16708 -0.08104 0.04679 0.18321 0.10578
|
|
120 5PX -0.20095 -0.04417 -0.06117 0.13853 -0.09084
|
|
121 5PY -0.11602 0.06117 0.11480 -0.09084 0.24343
|
|
122 5PZ -0.06195 0.11381 -0.06571 0.43283 0.24989
|
|
123 6PX -0.17583 0.90404 -0.25863 0.37639 0.76683
|
|
124 6PY -0.10152 0.25863 -0.60540 0.76683 -0.50907
|
|
125 6PZ 0.54340 -0.51657 0.29824 -1.21255 -0.70007
|
|
126 7PX 0.17307 0.74341 -0.19964 0.13346 0.43232
|
|
127 7PY 0.09992 0.19964 -0.51288 0.43232 -0.36574
|
|
128 7PZ 0.33676 0.07805 -0.04506 -0.04422 -0.02553
|
|
129 8D 0 -0.24603 -0.11211 0.06473 -0.14236 -0.08219
|
|
130 8D+1 -0.23932 -0.03985 0.37949 -0.34144 -0.20480
|
|
131 8D-1 -0.13817 -0.37949 -0.39835 -0.20480 -0.10496
|
|
132 8D+2 -0.12086 -0.00592 -0.00543 -0.09233 0.10429
|
|
133 8D-2 -0.20934 -0.00140 0.00592 -0.00233 -0.09233
|
|
134 9D 0 0.20247 0.04462 -0.02576 0.11156 0.06441
|
|
135 9D+1 0.06966 -0.24515 -0.01598 -0.16053 -0.16979
|
|
136 9D-1 0.04022 0.01598 0.26361 -0.16979 0.03553
|
|
137 9D+2 0.11748 0.14898 0.08309 -0.15577 0.22283
|
|
138 9D-2 0.20348 0.08893 -0.14898 0.04297 -0.15577
|
|
139 5 H 1S 0.18687 -0.10865 -0.06273 -0.12921 0.07460
|
|
140 2S -2.88940 -2.12753 -1.22833 -2.01624 1.16407
|
|
141 3S 0.39976 -2.40685 -1.38960 -1.49298 0.86197
|
|
142 4S 0.16708 0.08104 0.04679 -0.18321 0.10578
|
|
143 5PX 0.20095 -0.04417 0.06117 0.13853 0.09084
|
|
144 5PY -0.11602 -0.06117 0.11480 0.09084 0.24343
|
|
145 5PZ -0.06195 -0.11381 -0.06571 -0.43283 0.24989
|
|
146 6PX 0.17583 0.90404 0.25863 0.37639 -0.76683
|
|
147 6PY -0.10152 -0.25863 -0.60540 -0.76683 -0.50907
|
|
148 6PZ 0.54340 0.51657 0.29824 1.21255 -0.70007
|
|
149 7PX -0.17307 0.74341 0.19964 0.13346 -0.43232
|
|
150 7PY 0.09992 -0.19964 -0.51288 -0.43232 -0.36574
|
|
151 7PZ 0.33676 -0.07805 -0.04506 0.04422 -0.02553
|
|
152 8D 0 -0.24603 0.11211 0.06473 0.14236 -0.08219
|
|
153 8D+1 0.23932 -0.03985 -0.37949 -0.34144 0.20480
|
|
154 8D-1 -0.13817 0.37949 -0.39835 0.20480 -0.10496
|
|
155 8D+2 -0.12086 0.00592 -0.00543 0.09233 0.10429
|
|
156 8D-2 0.20934 -0.00140 -0.00592 -0.00233 0.09233
|
|
157 9D 0 0.20247 -0.04462 -0.02576 -0.11156 0.06441
|
|
158 9D+1 -0.06966 -0.24515 0.01598 -0.16053 0.16979
|
|
159 9D-1 0.04022 -0.01598 0.26361 0.16979 0.03553
|
|
160 9D+2 0.11748 -0.14898 0.08309 0.15577 0.22283
|
|
161 9D-2 -0.20348 0.08893 0.14898 0.04297 0.15577
|
|
162 6 H 1S -0.18687 0.00000 -0.12546 0.00000 -0.14919
|
|
163 2S 2.88940 0.00000 -2.45666 0.00000 -2.32815
|
|
164 3S -0.39976 0.00000 -2.77920 0.00000 -1.72395
|
|
165 4S -0.16708 0.00000 0.09358 0.00000 -0.21156
|
|
166 5PX 0.00000 -0.15012 0.00000 -0.29588 0.00000
|
|
167 5PY 0.23204 0.00000 0.00885 0.00000 -0.08608
|
|
168 5PZ -0.06195 0.00000 0.13142 0.00000 0.49979
|
|
169 6PX 0.00000 0.45608 0.00000 0.95180 0.00000
|
|
170 6PY 0.20303 0.00000 -1.05336 0.00000 -0.81912
|
|
171 6PZ 0.54340 0.00000 -0.59648 0.00000 -1.40014
|
|
172 7PX 0.00000 0.39762 0.00000 0.61534 0.00000
|
|
173 7PY -0.19984 0.00000 -0.85867 0.00000 -0.38306
|
|
174 7PZ 0.33676 0.00000 0.09012 0.00000 -0.05106
|
|
175 8D 0 0.24603 0.00000 0.12945 0.00000 0.16438
|
|
176 8D+1 0.00000 -0.61745 0.00000 0.01329 0.00000
|
|
177 8D-1 -0.27634 0.00000 -0.25895 0.00000 -0.45968
|
|
178 8D+2 -0.24172 0.00000 -0.00482 0.00000 -0.05563
|
|
179 8D-2 0.00000 -0.00885 0.00000 0.15760 0.00000
|
|
180 9D 0 -0.20247 0.00000 -0.05152 0.00000 -0.12882
|
|
181 9D+1 0.00000 0.27284 0.00000 0.13356 0.00000
|
|
182 9D-1 0.08044 0.00000 -0.23593 0.00000 -0.25856
|
|
183 9D+2 0.23495 0.00000 0.17494 0.00000 -0.04696
|
|
184 9D-2 0.00000 0.16911 0.00000 0.31277 0.00000
|
|
185 7 H 1S -0.18687 0.10865 0.06273 -0.12921 0.07460
|
|
186 2S 2.88940 2.12753 1.22833 -2.01624 1.16407
|
|
187 3S -0.39976 2.40685 1.38960 -1.49298 0.86197
|
|
188 4S -0.16708 -0.08104 -0.04679 -0.18321 0.10578
|
|
189 5PX 0.20095 -0.04417 0.06117 -0.13853 -0.09084
|
|
190 5PY -0.11602 -0.06117 0.11480 -0.09084 -0.24343
|
|
191 5PZ -0.06195 -0.11381 -0.06571 0.43283 -0.24989
|
|
192 6PX 0.17583 0.90404 0.25863 -0.37639 0.76683
|
|
193 6PY -0.10152 -0.25863 -0.60540 0.76683 0.50907
|
|
194 6PZ 0.54340 0.51657 0.29824 -1.21255 0.70007
|
|
195 7PX -0.17307 0.74341 0.19964 -0.13346 0.43232
|
|
196 7PY 0.09992 -0.19964 -0.51288 0.43232 0.36574
|
|
197 7PZ 0.33676 -0.07805 -0.04506 -0.04422 0.02553
|
|
198 8D 0 0.24603 -0.11211 -0.06473 0.14236 -0.08219
|
|
199 8D+1 -0.23932 0.03985 0.37949 -0.34144 0.20480
|
|
200 8D-1 0.13817 -0.37949 0.39835 0.20480 -0.10496
|
|
201 8D+2 0.12086 -0.00592 0.00543 0.09233 0.10429
|
|
202 8D-2 -0.20934 0.00140 0.00592 -0.00233 0.09233
|
|
203 9D 0 -0.20247 0.04462 0.02576 -0.11156 0.06441
|
|
204 9D+1 0.06966 0.24515 -0.01598 -0.16053 0.16979
|
|
205 9D-1 -0.04022 0.01598 -0.26361 0.16979 0.03553
|
|
206 9D+2 -0.11748 0.14898 -0.08309 0.15577 0.22283
|
|
207 9D-2 0.20348 -0.08893 -0.14898 0.04297 0.15577
|
|
208 8 H 1S -0.18687 -0.10865 0.06273 0.12921 0.07460
|
|
209 2S 2.88940 -2.12753 1.22833 2.01624 1.16407
|
|
210 3S -0.39976 -2.40685 1.38960 1.49298 0.86197
|
|
211 4S -0.16708 0.08104 -0.04679 0.18321 0.10578
|
|
212 5PX -0.20095 -0.04417 -0.06117 -0.13853 0.09084
|
|
213 5PY -0.11602 0.06117 0.11480 0.09084 -0.24343
|
|
214 5PZ -0.06195 0.11381 -0.06571 -0.43283 -0.24989
|
|
215 6PX -0.17583 0.90404 -0.25863 -0.37639 -0.76683
|
|
216 6PY -0.10152 0.25863 -0.60540 -0.76683 0.50907
|
|
217 6PZ 0.54340 -0.51657 0.29824 1.21255 0.70007
|
|
218 7PX 0.17307 0.74341 -0.19964 -0.13346 -0.43232
|
|
219 7PY 0.09992 0.19964 -0.51288 -0.43232 0.36574
|
|
220 7PZ 0.33676 0.07805 -0.04506 0.04422 0.02553
|
|
221 8D 0 0.24603 0.11211 -0.06473 -0.14236 -0.08219
|
|
222 8D+1 0.23932 0.03985 -0.37949 -0.34144 -0.20480
|
|
223 8D-1 0.13817 0.37949 0.39835 -0.20480 -0.10496
|
|
224 8D+2 0.12086 0.00592 0.00543 -0.09233 0.10429
|
|
225 8D-2 0.20934 0.00140 -0.00592 -0.00233 -0.09233
|
|
226 9D 0 -0.20247 -0.04462 0.02576 0.11156 0.06441
|
|
227 9D+1 -0.06966 0.24515 0.01598 -0.16053 -0.16979
|
|
228 9D-1 -0.04022 -0.01598 -0.26361 -0.16979 0.03553
|
|
229 9D+2 -0.11748 -0.14898 -0.08309 -0.15577 0.22283
|
|
230 9D-2 -0.20348 -0.08893 0.14898 0.04297 -0.15577
|
|
191 192 193 194 195
|
|
(A1G)--V (EU)--V (EU)--V (EG)--V (EG)--V
|
|
Eigenvalues -- 4.77218 4.81664 4.81664 4.83453 4.83453
|
|
1 1 C 1S -0.05100 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.01271 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.29132 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 11.00542 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.63009 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.23328 0.00000 0.00000 -0.34603
|
|
7 6PY 0.00000 0.00000 0.23328 0.34603 0.00000
|
|
8 6PZ -0.40320 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 -0.97728 0.00000 0.00000 2.75222
|
|
10 7PY 0.00000 0.00000 -0.97728 -2.75222 0.00000
|
|
11 7PZ 0.32280 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 -0.10849 0.00000 0.00000 -2.21341
|
|
13 8PY 0.00000 0.00000 -0.10849 2.21341 0.00000
|
|
14 8PZ 0.13497 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.19871 0.00000 0.00000 -1.06254
|
|
16 9PY 0.00000 0.00000 0.19871 1.06254 0.00000
|
|
17 9PZ -0.16909 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.65168 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 -0.22501 0.00000 0.00000 0.11816
|
|
20 10D-1 0.00000 0.00000 -0.22501 -0.11816 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.28803 -0.30775 0.00000
|
|
22 10D-2 0.00000 -0.28803 0.00000 0.00000 0.30775
|
|
23 11D 0 -2.57106 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.68094 0.00000 0.00000 0.86801
|
|
25 11D-1 0.00000 0.00000 0.68094 -0.86801 0.00000
|
|
26 11D+2 0.00000 0.00000 3.02107 3.66294 0.00000
|
|
27 11D-2 0.00000 3.02107 0.00000 0.00000 -3.66294
|
|
28 12D 0 -0.85089 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.96506 0.00000 0.00000 -2.06554
|
|
30 12D-1 0.00000 0.00000 0.96506 2.06554 0.00000
|
|
31 12D+2 0.00000 0.00000 1.95220 0.80365 0.00000
|
|
32 12D-2 0.00000 1.95220 0.00000 0.00000 -0.80365
|
|
33 13F 0 0.20348 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 -0.02825 0.00000 0.00000 -0.27629
|
|
35 13F-1 0.00000 0.00000 -0.02825 0.27629 0.00000
|
|
36 13F+2 0.00000 0.00000 -0.18080 0.14170 0.00000
|
|
37 13F-2 0.00000 -0.18080 0.00000 0.00000 -0.14170
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 -0.19733 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.31658 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.72501 0.00000 0.00000 -0.78287
|
|
42 14F-1 0.00000 0.00000 0.72501 0.78287 0.00000
|
|
43 14F+2 0.00000 0.00000 0.98695 0.81662 0.00000
|
|
44 14F-2 0.00000 0.98695 0.00000 0.00000 -0.81662
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -1.73009 0.00000 0.00000 0.00000 0.00000
|
|
47 2 C 1S -0.05100 0.00000 0.00000 0.00000 0.00000
|
|
48 2S -0.01271 0.00000 0.00000 0.00000 0.00000
|
|
49 3S -0.29132 0.00000 0.00000 0.00000 0.00000
|
|
50 4S 11.00542 0.00000 0.00000 0.00000 0.00000
|
|
51 5S 0.63009 0.00000 0.00000 0.00000 0.00000
|
|
52 6PX 0.00000 0.23328 0.00000 0.00000 0.34603
|
|
53 6PY 0.00000 0.00000 0.23328 -0.34603 0.00000
|
|
54 6PZ 0.40320 0.00000 0.00000 0.00000 0.00000
|
|
55 7PX 0.00000 -0.97728 0.00000 0.00000 -2.75222
|
|
56 7PY 0.00000 0.00000 -0.97728 2.75222 0.00000
|
|
57 7PZ -0.32280 0.00000 0.00000 0.00000 0.00000
|
|
58 8PX 0.00000 -0.10849 0.00000 0.00000 2.21341
|
|
59 8PY 0.00000 0.00000 -0.10849 -2.21341 0.00000
|
|
60 8PZ -0.13497 0.00000 0.00000 0.00000 0.00000
|
|
61 9PX 0.00000 0.19871 0.00000 0.00000 1.06254
|
|
62 9PY 0.00000 0.00000 0.19871 -1.06254 0.00000
|
|
63 9PZ 0.16909 0.00000 0.00000 0.00000 0.00000
|
|
64 10D 0 0.65168 0.00000 0.00000 0.00000 0.00000
|
|
65 10D+1 0.00000 0.22501 0.00000 0.00000 0.11816
|
|
66 10D-1 0.00000 0.00000 0.22501 -0.11816 0.00000
|
|
67 10D+2 0.00000 0.00000 0.28803 -0.30775 0.00000
|
|
68 10D-2 0.00000 0.28803 0.00000 0.00000 0.30775
|
|
69 11D 0 -2.57106 0.00000 0.00000 0.00000 0.00000
|
|
70 11D+1 0.00000 -0.68094 0.00000 0.00000 0.86801
|
|
71 11D-1 0.00000 0.00000 -0.68094 -0.86801 0.00000
|
|
72 11D+2 0.00000 0.00000 -3.02107 3.66294 0.00000
|
|
73 11D-2 0.00000 -3.02107 0.00000 0.00000 -3.66294
|
|
74 12D 0 -0.85089 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+1 0.00000 -0.96506 0.00000 0.00000 -2.06554
|
|
76 12D-1 0.00000 0.00000 -0.96506 2.06554 0.00000
|
|
77 12D+2 0.00000 0.00000 -1.95220 0.80365 0.00000
|
|
78 12D-2 0.00000 -1.95220 0.00000 0.00000 -0.80365
|
|
79 13F 0 -0.20348 0.00000 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 -0.02825 0.00000 0.00000 0.27629
|
|
81 13F-1 0.00000 0.00000 -0.02825 -0.27629 0.00000
|
|
82 13F+2 0.00000 0.00000 -0.18080 -0.14170 0.00000
|
|
83 13F-2 0.00000 -0.18080 0.00000 0.00000 0.14170
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.19733 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.31658 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.72501 0.00000 0.00000 0.78287
|
|
88 14F-1 0.00000 0.00000 0.72501 -0.78287 0.00000
|
|
89 14F+2 0.00000 0.00000 0.98695 -0.81662 0.00000
|
|
90 14F-2 0.00000 0.98695 0.00000 0.00000 0.81662
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 1.73009 0.00000 0.00000 0.00000 0.00000
|
|
93 3 H 1S -0.04730 0.00000 0.18250 0.24394 0.00000
|
|
94 2S -3.49744 0.00000 2.63644 4.73781 0.00000
|
|
95 3S -1.92854 0.00000 2.18674 -3.61636 0.00000
|
|
96 4S -0.02666 0.00000 -0.16553 -0.72183 0.00000
|
|
97 5PX 0.00000 0.64675 0.00000 0.00000 -0.72035
|
|
98 5PY 0.35443 0.00000 -0.29895 -0.18485 0.00000
|
|
99 5PZ -0.24320 0.00000 0.33702 0.24900 0.00000
|
|
100 6PX 0.00000 -2.07679 0.00000 0.00000 2.01649
|
|
101 6PY -0.11867 0.00000 -0.04504 -1.45691 0.00000
|
|
102 6PZ 1.26183 0.00000 -1.39517 -1.67187 0.00000
|
|
103 7PX 0.00000 -1.53057 0.00000 0.00000 1.52649
|
|
104 7PY 0.00357 0.00000 -0.17264 0.73430 0.00000
|
|
105 7PZ 0.65325 0.00000 -0.87251 -0.68001 0.00000
|
|
106 8D 0 -0.09803 0.00000 0.20808 0.11131 0.00000
|
|
107 8D+1 0.00000 0.13822 0.00000 0.00000 0.02553
|
|
108 8D-1 0.12290 0.00000 0.08250 0.22374 0.00000
|
|
109 8D+2 0.13837 0.00000 0.08212 0.04226 0.00000
|
|
110 8D-2 0.00000 0.09170 0.00000 0.00000 -0.00721
|
|
111 9D 0 -0.39766 0.00000 0.16177 0.07346 0.00000
|
|
112 9D+1 0.00000 -0.10142 0.00000 0.00000 -0.09830
|
|
113 9D-1 -0.16226 0.00000 0.24599 0.45553 0.00000
|
|
114 9D+2 -0.30676 0.00000 0.07764 -0.18997 0.00000
|
|
115 9D-2 0.00000 0.76756 0.00000 0.00000 -0.73633
|
|
116 4 H 1S -0.04730 -0.15805 -0.09125 -0.12197 0.21126
|
|
117 2S -3.49744 -2.28322 -1.31822 -2.36890 4.10306
|
|
118 3S -1.92854 -1.89378 -1.09337 1.80818 -3.13186
|
|
119 4S -0.02666 0.14335 0.08277 0.36092 -0.62513
|
|
120 5PX -0.30694 -0.06253 -0.40950 -0.39196 -0.04145
|
|
121 5PY -0.17721 -0.40950 0.41032 0.49405 0.39196
|
|
122 5PZ -0.24320 -0.29187 -0.16851 -0.12450 0.21564
|
|
123 6PX 0.10278 -0.55298 0.87977 0.24231 1.59680
|
|
124 6PY 0.05934 0.87977 -1.56885 -1.87660 -0.24231
|
|
125 6PZ 1.26183 1.20825 0.69758 0.83593 -1.44788
|
|
126 7PX -0.00310 -0.51212 0.58800 0.97895 -0.16910
|
|
127 7PY -0.00179 0.58800 -1.19109 -0.96129 -0.97895
|
|
128 7PZ 0.65325 0.75561 0.43625 0.34000 -0.58891
|
|
129 8D 0 -0.09803 -0.18020 -0.10404 -0.05566 0.09640
|
|
130 8D+1 -0.10643 0.09643 -0.02413 0.10794 -0.16142
|
|
131 8D-1 -0.06145 -0.02413 0.12429 0.03679 -0.10794
|
|
132 8D+2 -0.06918 -0.00415 0.08930 0.01597 -0.01518
|
|
133 8D-2 -0.11983 0.08451 -0.00415 0.01518 -0.03349
|
|
134 9D 0 -0.39766 -0.14010 -0.08089 -0.03673 0.06362
|
|
135 9D+1 0.14053 0.15914 0.15043 0.15469 -0.36623
|
|
136 9D-1 0.08113 0.15043 -0.01457 0.18761 -0.15469
|
|
137 9D+2 0.15338 -0.29875 0.59508 0.50476 0.40110
|
|
138 9D-2 0.26567 0.25012 -0.29875 -0.40110 -0.04160
|
|
139 5 H 1S -0.04730 0.15805 -0.09125 -0.12197 -0.21126
|
|
140 2S -3.49744 2.28322 -1.31822 -2.36890 -4.10306
|
|
141 3S -1.92854 1.89378 -1.09337 1.80818 3.13186
|
|
142 4S -0.02666 -0.14335 0.08277 0.36092 0.62513
|
|
143 5PX 0.30694 -0.06253 0.40950 0.39196 -0.04145
|
|
144 5PY -0.17721 0.40950 0.41032 0.49405 -0.39196
|
|
145 5PZ -0.24320 0.29187 -0.16851 -0.12450 -0.21564
|
|
146 6PX -0.10278 -0.55298 -0.87977 -0.24231 1.59680
|
|
147 6PY 0.05934 -0.87977 -1.56885 -1.87660 0.24231
|
|
148 6PZ 1.26183 -1.20825 0.69758 0.83593 1.44788
|
|
149 7PX 0.00310 -0.51212 -0.58800 -0.97895 -0.16910
|
|
150 7PY -0.00179 -0.58800 -1.19109 -0.96129 0.97895
|
|
151 7PZ 0.65325 -0.75561 0.43625 0.34000 0.58891
|
|
152 8D 0 -0.09803 0.18020 -0.10404 -0.05566 -0.09640
|
|
153 8D+1 0.10643 0.09643 0.02413 -0.10794 -0.16142
|
|
154 8D-1 -0.06145 0.02413 0.12429 0.03679 0.10794
|
|
155 8D+2 -0.06918 0.00415 0.08930 0.01597 0.01518
|
|
156 8D-2 0.11983 0.08451 0.00415 -0.01518 -0.03349
|
|
157 9D 0 -0.39766 0.14010 -0.08089 -0.03673 -0.06362
|
|
158 9D+1 -0.14053 0.15914 -0.15043 -0.15469 -0.36623
|
|
159 9D-1 0.08113 -0.15043 -0.01457 0.18761 0.15469
|
|
160 9D+2 0.15338 0.29875 0.59508 0.50476 -0.40110
|
|
161 9D-2 -0.26567 0.25012 0.29875 0.40110 -0.04160
|
|
162 6 H 1S -0.04730 0.00000 -0.18250 0.24394 0.00000
|
|
163 2S -3.49744 0.00000 -2.63644 4.73781 0.00000
|
|
164 3S -1.92854 0.00000 -2.18674 -3.61636 0.00000
|
|
165 4S -0.02666 0.00000 0.16553 -0.72183 0.00000
|
|
166 5PX 0.00000 0.64675 0.00000 0.00000 0.72035
|
|
167 5PY -0.35443 0.00000 -0.29895 0.18485 0.00000
|
|
168 5PZ 0.24320 0.00000 0.33702 -0.24900 0.00000
|
|
169 6PX 0.00000 -2.07679 0.00000 0.00000 -2.01649
|
|
170 6PY 0.11867 0.00000 -0.04504 1.45691 0.00000
|
|
171 6PZ -1.26183 0.00000 -1.39517 1.67187 0.00000
|
|
172 7PX 0.00000 -1.53057 0.00000 0.00000 -1.52649
|
|
173 7PY -0.00357 0.00000 -0.17264 -0.73430 0.00000
|
|
174 7PZ -0.65325 0.00000 -0.87251 0.68001 0.00000
|
|
175 8D 0 -0.09803 0.00000 -0.20808 0.11131 0.00000
|
|
176 8D+1 0.00000 -0.13822 0.00000 0.00000 0.02553
|
|
177 8D-1 0.12290 0.00000 -0.08250 0.22374 0.00000
|
|
178 8D+2 0.13837 0.00000 -0.08212 0.04226 0.00000
|
|
179 8D-2 0.00000 -0.09170 0.00000 0.00000 -0.00721
|
|
180 9D 0 -0.39766 0.00000 -0.16177 0.07346 0.00000
|
|
181 9D+1 0.00000 0.10142 0.00000 0.00000 -0.09830
|
|
182 9D-1 -0.16226 0.00000 -0.24599 0.45553 0.00000
|
|
183 9D+2 -0.30676 0.00000 -0.07764 -0.18997 0.00000
|
|
184 9D-2 0.00000 -0.76756 0.00000 0.00000 -0.73633
|
|
185 7 H 1S -0.04730 -0.15805 0.09125 -0.12197 -0.21126
|
|
186 2S -3.49744 -2.28322 1.31822 -2.36890 -4.10306
|
|
187 3S -1.92854 -1.89378 1.09337 1.80818 3.13186
|
|
188 4S -0.02666 0.14335 -0.08277 0.36092 0.62513
|
|
189 5PX -0.30694 -0.06253 0.40950 -0.39196 0.04145
|
|
190 5PY 0.17721 0.40950 0.41032 -0.49405 0.39196
|
|
191 5PZ 0.24320 0.29187 -0.16851 0.12450 0.21564
|
|
192 6PX 0.10278 -0.55298 -0.87977 0.24231 -1.59680
|
|
193 6PY -0.05934 -0.87977 -1.56885 1.87660 -0.24231
|
|
194 6PZ -1.26183 -1.20825 0.69758 -0.83593 -1.44788
|
|
195 7PX -0.00310 -0.51212 -0.58800 0.97895 0.16910
|
|
196 7PY 0.00179 -0.58800 -1.19109 0.96129 -0.97895
|
|
197 7PZ -0.65325 -0.75561 0.43625 -0.34000 -0.58891
|
|
198 8D 0 -0.09803 -0.18020 0.10404 -0.05566 -0.09640
|
|
199 8D+1 0.10643 -0.09643 -0.02413 -0.10794 -0.16142
|
|
200 8D-1 -0.06145 -0.02413 -0.12429 0.03679 0.10794
|
|
201 8D+2 -0.06918 -0.00415 -0.08930 0.01597 0.01518
|
|
202 8D-2 0.11983 -0.08451 -0.00415 -0.01518 -0.03349
|
|
203 9D 0 -0.39766 -0.14010 0.08089 -0.03673 -0.06362
|
|
204 9D+1 -0.14053 -0.15914 0.15043 -0.15469 -0.36623
|
|
205 9D-1 0.08113 0.15043 0.01457 0.18761 0.15469
|
|
206 9D+2 0.15338 -0.29875 -0.59508 0.50476 -0.40110
|
|
207 9D-2 -0.26567 -0.25012 -0.29875 0.40110 -0.04160
|
|
208 8 H 1S -0.04730 0.15805 0.09125 -0.12197 0.21126
|
|
209 2S -3.49744 2.28322 1.31822 -2.36890 4.10306
|
|
210 3S -1.92854 1.89378 1.09337 1.80818 -3.13186
|
|
211 4S -0.02666 -0.14335 -0.08277 0.36092 -0.62513
|
|
212 5PX 0.30694 -0.06253 -0.40950 0.39196 0.04145
|
|
213 5PY 0.17721 -0.40950 0.41032 -0.49405 -0.39196
|
|
214 5PZ 0.24320 -0.29187 -0.16851 0.12450 -0.21564
|
|
215 6PX -0.10278 -0.55298 0.87977 -0.24231 -1.59680
|
|
216 6PY -0.05934 0.87977 -1.56885 1.87660 0.24231
|
|
217 6PZ -1.26183 1.20825 0.69758 -0.83593 1.44788
|
|
218 7PX 0.00310 -0.51212 0.58800 -0.97895 0.16910
|
|
219 7PY 0.00179 0.58800 -1.19109 0.96129 0.97895
|
|
220 7PZ -0.65325 0.75561 0.43625 -0.34000 0.58891
|
|
221 8D 0 -0.09803 0.18020 0.10404 -0.05566 0.09640
|
|
222 8D+1 -0.10643 -0.09643 0.02413 0.10794 -0.16142
|
|
223 8D-1 -0.06145 0.02413 -0.12429 0.03679 -0.10794
|
|
224 8D+2 -0.06918 0.00415 -0.08930 0.01597 -0.01518
|
|
225 8D-2 -0.11983 -0.08451 0.00415 0.01518 -0.03349
|
|
226 9D 0 -0.39766 0.14010 0.08089 -0.03673 0.06362
|
|
227 9D+1 0.14053 -0.15914 -0.15043 0.15469 -0.36623
|
|
228 9D-1 0.08113 -0.15043 0.01457 0.18761 -0.15469
|
|
229 9D+2 0.15338 0.29875 -0.59508 0.50476 0.40110
|
|
230 9D-2 0.26567 -0.25012 0.29875 -0.40110 -0.04160
|
|
196 197 198 199 200
|
|
(A1U)--V (A2U)--V (A1G)--V (A2U)--V (EG)--V
|
|
Eigenvalues -- 4.87112 4.96705 4.97809 5.02152 5.08542
|
|
1 1 C 1S 0.00000 -0.18563 -0.04916 -0.03552 0.00000
|
|
2 2S 0.00000 -0.10489 0.53033 -0.17660 0.00000
|
|
3 3S 0.00000 -0.28837 0.51296 -0.41720 0.00000
|
|
4 4S 0.00000 9.27336 0.82605 17.62944 0.00000
|
|
5 5S 0.00000 4.00416 0.21524 -0.63156 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.11980
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.82915 -0.07253 -0.29622 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 2.26942
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 -4.86296 -0.03840 2.94076 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.75900
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 -5.95221 2.59910 -7.65899 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.31230
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 -0.91893 0.36124 -0.69122 0.00000
|
|
18 10D 0 0.00000 0.16314 0.29504 0.27868 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.25206
|
|
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 -0.09758
|
|
23 11D 0 0.00000 3.64934 -0.09130 -4.69548 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 5.44327
|
|
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 -3.65802
|
|
28 12D 0 0.00000 1.45488 -1.15130 0.64206 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 -1.18226
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 -0.32443
|
|
33 13F 0 0.00000 -0.80535 0.48287 -0.40717 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.17114
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.31585
|
|
38 13F+3 0.66707 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.09733 -0.23685 -0.04367 0.00000
|
|
40 14F 0 0.00000 -0.59451 -0.14674 1.20705 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 -1.29192
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 -1.69527
|
|
45 14F+3 0.66865 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.27410 0.65077 -1.81205 0.00000
|
|
47 2 C 1S 0.00000 0.18563 -0.04916 0.03552 0.00000
|
|
48 2S 0.00000 0.10489 0.53033 0.17660 0.00000
|
|
49 3S 0.00000 0.28837 0.51296 0.41720 0.00000
|
|
50 4S 0.00000 -9.27336 0.82605 -17.62944 0.00000
|
|
51 5S 0.00000 -4.00416 0.21524 0.63156 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 -0.11980
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ 0.00000 0.82915 0.07253 -0.29622 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 -2.26942
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ 0.00000 -4.86296 0.03840 2.94076 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 -0.75900
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00000 -5.95221 -2.59910 -7.65899 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.31230
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00000 -0.91893 -0.36124 -0.69122 0.00000
|
|
64 10D 0 0.00000 -0.16314 0.29504 -0.27868 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 -0.25206
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 -0.09758
|
|
69 11D 0 0.00000 -3.64934 -0.09130 4.69548 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 5.44327
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 -3.65802
|
|
74 12D 0 0.00000 -1.45488 -1.15130 -0.64206 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 -1.18226
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 -0.32443
|
|
79 13F 0 0.00000 -0.80535 -0.48287 -0.40717 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 -0.17114
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.31585
|
|
84 13F+3 0.66707 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 -0.09733 0.23685 -0.04367 0.00000
|
|
86 14F 0 0.00000 -0.59451 0.14674 1.20705 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 1.29192
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 1.69527
|
|
91 14F+3 0.66865 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.27410 -0.65077 -1.81205 0.00000
|
|
93 3 H 1S 0.00000 -0.03515 0.03271 -0.07225 0.00000
|
|
94 2S 0.00000 0.50058 0.40093 -3.92745 0.00000
|
|
95 3S 0.00000 1.72287 -0.55625 -0.26767 0.00000
|
|
96 4S 0.00000 0.20251 -0.03053 0.30491 0.00000
|
|
97 5PX -0.26368 0.00000 0.00000 0.00000 -0.25257
|
|
98 5PY 0.00000 0.35961 -0.18099 0.38047 0.00000
|
|
99 5PZ 0.00000 0.27759 0.43899 -0.47513 0.00000
|
|
100 6PX 1.19708 0.00000 0.00000 0.00000 1.45599
|
|
101 6PY 0.00000 -0.56140 0.27276 0.29903 0.00000
|
|
102 6PZ 0.00000 -0.87041 -0.77838 2.38771 0.00000
|
|
103 7PX 0.13478 0.00000 0.00000 0.00000 0.62470
|
|
104 7PY 0.00000 -0.55658 -0.01536 0.15041 0.00000
|
|
105 7PZ 0.00000 -0.86785 -0.05925 1.02454 0.00000
|
|
106 8D 0 0.00000 0.08002 -0.05850 0.02453 0.00000
|
|
107 8D+1 -0.36073 0.00000 0.00000 0.00000 -0.35059
|
|
108 8D-1 0.00000 -0.16602 0.02589 -0.19487 0.00000
|
|
109 8D+2 0.00000 0.18125 0.24248 -0.05929 0.00000
|
|
110 8D-2 -0.46655 0.00000 0.00000 0.00000 -0.36665
|
|
111 9D 0 0.00000 0.06577 0.34807 -0.56132 0.00000
|
|
112 9D+1 -0.12447 0.00000 0.00000 0.00000 0.29509
|
|
113 9D-1 0.00000 0.48619 -0.01271 -0.37237 0.00000
|
|
114 9D+2 0.00000 -0.28283 -0.12440 0.05212 0.00000
|
|
115 9D-2 -0.23392 0.00000 0.00000 0.00000 -0.45559
|
|
116 4 H 1S 0.00000 -0.03515 0.03271 -0.07225 0.21813
|
|
117 2S 0.00000 0.50058 0.40093 -3.92745 6.64237
|
|
118 3S 0.00000 1.72287 -0.55625 -0.26767 -0.12857
|
|
119 4S 0.00000 0.20251 -0.03053 0.30491 -0.08534
|
|
120 5PX 0.13184 -0.31143 0.15674 -0.32950 -0.20609
|
|
121 5PY -0.22835 -0.17981 0.09050 -0.19023 0.02683
|
|
122 5PZ 0.00000 0.27759 0.43899 -0.47513 0.04198
|
|
123 6PX -0.59854 0.48619 -0.23622 -0.25897 2.87371
|
|
124 6PY 1.03670 0.28070 -0.13638 -0.14951 0.81852
|
|
125 6PZ 0.00000 -0.87041 -0.77838 2.38771 -0.02111
|
|
126 7PX -0.06739 0.48201 0.01330 -0.13026 0.36316
|
|
127 7PY 0.11672 0.27829 0.00768 -0.07521 -0.15100
|
|
128 7PZ 0.00000 -0.86785 -0.05925 1.02454 -0.31038
|
|
129 8D 0 0.00000 0.08002 -0.05850 0.02453 -0.43061
|
|
130 8D+1 0.18036 0.14378 -0.02242 0.16876 -0.00072
|
|
131 8D-1 -0.31240 0.08301 -0.01295 0.09743 0.20200
|
|
132 8D+2 -0.40404 -0.09062 -0.12124 0.02965 0.36345
|
|
133 8D-2 0.23327 -0.15696 -0.21000 0.05135 0.26287
|
|
134 9D 0 0.00000 0.06577 0.34807 -0.56132 -0.43297
|
|
135 9D+1 0.06223 -0.42106 0.01101 0.32248 0.01188
|
|
136 9D-1 -0.10779 -0.24310 0.00635 0.18619 -0.16351
|
|
137 9D+2 -0.20258 0.14141 0.06220 -0.02606 0.33704
|
|
138 9D-2 0.11696 0.24493 0.10774 -0.04514 0.12818
|
|
139 5 H 1S 0.00000 -0.03515 0.03271 -0.07225 -0.21813
|
|
140 2S 0.00000 0.50058 0.40093 -3.92745 -6.64237
|
|
141 3S 0.00000 1.72287 -0.55625 -0.26767 0.12857
|
|
142 4S 0.00000 0.20251 -0.03053 0.30491 0.08534
|
|
143 5PX 0.13184 0.31143 -0.15674 0.32950 -0.20609
|
|
144 5PY 0.22835 -0.17981 0.09050 -0.19023 -0.02683
|
|
145 5PZ 0.00000 0.27759 0.43899 -0.47513 -0.04198
|
|
146 6PX -0.59854 -0.48619 0.23622 0.25897 2.87371
|
|
147 6PY -1.03670 0.28070 -0.13638 -0.14951 -0.81852
|
|
148 6PZ 0.00000 -0.87041 -0.77838 2.38771 0.02111
|
|
149 7PX -0.06739 -0.48201 -0.01330 0.13026 0.36316
|
|
150 7PY -0.11672 0.27829 0.00768 -0.07521 0.15100
|
|
151 7PZ 0.00000 -0.86785 -0.05925 1.02454 0.31038
|
|
152 8D 0 0.00000 0.08002 -0.05850 0.02453 0.43061
|
|
153 8D+1 0.18036 -0.14378 0.02242 -0.16876 -0.00072
|
|
154 8D-1 0.31240 0.08301 -0.01295 0.09743 -0.20200
|
|
155 8D+2 0.40404 -0.09062 -0.12124 0.02965 -0.36345
|
|
156 8D-2 0.23327 0.15696 0.21000 -0.05135 0.26287
|
|
157 9D 0 0.00000 0.06577 0.34807 -0.56132 0.43297
|
|
158 9D+1 0.06223 0.42106 -0.01101 -0.32248 0.01188
|
|
159 9D-1 0.10779 -0.24310 0.00635 0.18619 0.16351
|
|
160 9D+2 0.20258 0.14141 0.06220 -0.02606 -0.33704
|
|
161 9D-2 0.11696 -0.24493 -0.10774 0.04514 0.12818
|
|
162 6 H 1S 0.00000 0.03515 0.03271 0.07225 0.00000
|
|
163 2S 0.00000 -0.50058 0.40093 3.92745 0.00000
|
|
164 3S 0.00000 -1.72287 -0.55625 0.26767 0.00000
|
|
165 4S 0.00000 -0.20251 -0.03053 -0.30491 0.00000
|
|
166 5PX -0.26368 0.00000 0.00000 0.00000 0.25257
|
|
167 5PY 0.00000 0.35961 0.18099 0.38047 0.00000
|
|
168 5PZ 0.00000 0.27759 -0.43899 -0.47513 0.00000
|
|
169 6PX 1.19708 0.00000 0.00000 0.00000 -1.45599
|
|
170 6PY 0.00000 -0.56140 -0.27276 0.29903 0.00000
|
|
171 6PZ 0.00000 -0.87041 0.77838 2.38771 0.00000
|
|
172 7PX 0.13478 0.00000 0.00000 0.00000 -0.62470
|
|
173 7PY 0.00000 -0.55658 0.01536 0.15041 0.00000
|
|
174 7PZ 0.00000 -0.86785 0.05925 1.02454 0.00000
|
|
175 8D 0 0.00000 -0.08002 -0.05850 -0.02453 0.00000
|
|
176 8D+1 0.36073 0.00000 0.00000 0.00000 -0.35059
|
|
177 8D-1 0.00000 0.16602 0.02589 0.19487 0.00000
|
|
178 8D+2 0.00000 -0.18125 0.24248 0.05929 0.00000
|
|
179 8D-2 0.46655 0.00000 0.00000 0.00000 -0.36665
|
|
180 9D 0 0.00000 -0.06577 0.34807 0.56132 0.00000
|
|
181 9D+1 0.12447 0.00000 0.00000 0.00000 0.29509
|
|
182 9D-1 0.00000 -0.48619 -0.01271 0.37237 0.00000
|
|
183 9D+2 0.00000 0.28283 -0.12440 -0.05212 0.00000
|
|
184 9D-2 0.23392 0.00000 0.00000 0.00000 -0.45559
|
|
185 7 H 1S 0.00000 0.03515 0.03271 0.07225 -0.21813
|
|
186 2S 0.00000 -0.50058 0.40093 3.92745 -6.64237
|
|
187 3S 0.00000 -1.72287 -0.55625 0.26767 0.12857
|
|
188 4S 0.00000 -0.20251 -0.03053 -0.30491 0.08534
|
|
189 5PX 0.13184 0.31143 0.15674 0.32950 0.20609
|
|
190 5PY 0.22835 -0.17981 -0.09050 -0.19023 0.02683
|
|
191 5PZ 0.00000 0.27759 -0.43899 -0.47513 0.04198
|
|
192 6PX -0.59854 -0.48619 -0.23622 0.25897 -2.87371
|
|
193 6PY -1.03670 0.28070 0.13638 -0.14951 0.81852
|
|
194 6PZ 0.00000 -0.87041 0.77838 2.38771 -0.02111
|
|
195 7PX -0.06739 -0.48201 0.01330 0.13026 -0.36316
|
|
196 7PY -0.11672 0.27829 -0.00768 -0.07521 -0.15100
|
|
197 7PZ 0.00000 -0.86785 0.05925 1.02454 -0.31038
|
|
198 8D 0 0.00000 -0.08002 -0.05850 -0.02453 0.43061
|
|
199 8D+1 -0.18036 0.14378 0.02242 0.16876 -0.00072
|
|
200 8D-1 -0.31240 -0.08301 -0.01295 -0.09743 -0.20200
|
|
201 8D+2 -0.40404 0.09062 -0.12124 -0.02965 -0.36345
|
|
202 8D-2 -0.23327 -0.15696 0.21000 0.05135 0.26287
|
|
203 9D 0 0.00000 -0.06577 0.34807 0.56132 0.43297
|
|
204 9D+1 -0.06223 -0.42106 -0.01101 0.32248 0.01188
|
|
205 9D-1 -0.10779 0.24310 0.00635 -0.18619 0.16351
|
|
206 9D+2 -0.20258 -0.14141 0.06220 0.02606 -0.33704
|
|
207 9D-2 -0.11696 0.24493 -0.10774 -0.04514 0.12818
|
|
208 8 H 1S 0.00000 0.03515 0.03271 0.07225 0.21813
|
|
209 2S 0.00000 -0.50058 0.40093 3.92745 6.64237
|
|
210 3S 0.00000 -1.72287 -0.55625 0.26767 -0.12857
|
|
211 4S 0.00000 -0.20251 -0.03053 -0.30491 -0.08534
|
|
212 5PX 0.13184 -0.31143 -0.15674 -0.32950 0.20609
|
|
213 5PY -0.22835 -0.17981 -0.09050 -0.19023 -0.02683
|
|
214 5PZ 0.00000 0.27759 -0.43899 -0.47513 -0.04198
|
|
215 6PX -0.59854 0.48619 0.23622 -0.25897 -2.87371
|
|
216 6PY 1.03670 0.28070 0.13638 -0.14951 -0.81852
|
|
217 6PZ 0.00000 -0.87041 0.77838 2.38771 0.02111
|
|
218 7PX -0.06739 0.48201 -0.01330 -0.13026 -0.36316
|
|
219 7PY 0.11672 0.27829 -0.00768 -0.07521 0.15100
|
|
220 7PZ 0.00000 -0.86785 0.05925 1.02454 0.31038
|
|
221 8D 0 0.00000 -0.08002 -0.05850 -0.02453 -0.43061
|
|
222 8D+1 -0.18036 -0.14378 -0.02242 -0.16876 -0.00072
|
|
223 8D-1 0.31240 -0.08301 -0.01295 -0.09743 0.20200
|
|
224 8D+2 0.40404 0.09062 -0.12124 -0.02965 0.36345
|
|
225 8D-2 -0.23327 0.15696 -0.21000 -0.05135 0.26287
|
|
226 9D 0 0.00000 -0.06577 0.34807 0.56132 -0.43297
|
|
227 9D+1 -0.06223 0.42106 0.01101 -0.32248 0.01188
|
|
228 9D-1 0.10779 0.24310 0.00635 -0.18619 -0.16351
|
|
229 9D+2 0.20258 -0.14141 0.06220 0.02606 0.33704
|
|
230 9D-2 -0.11696 -0.24493 0.10774 0.04514 0.12818
|
|
201 202 203 204 205
|
|
(EG)--V (EU)--V (EU)--V (EU)--V (EU)--V
|
|
Eigenvalues -- 5.08542 5.14357 5.14357 5.29416 5.29416
|
|
1 1 C 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 -0.30955 0.00000 -0.47719 0.00000
|
|
7 6PY -0.11980 0.00000 0.30955 0.00000 -0.47719
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 1.97742 0.00000 1.45715 0.00000
|
|
10 7PY -2.26942 0.00000 -1.97742 0.00000 1.45715
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.40520 0.00000 1.98437 0.00000
|
|
13 8PY -0.75900 0.00000 -0.40520 0.00000 1.98437
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 -0.51927 0.00000 0.19033 0.00000
|
|
16 9PY 0.31230 0.00000 0.51927 0.00000 0.19033
|
|
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 -0.17165 0.00000 -0.20834 0.00000
|
|
20 10D-1 0.25206 0.00000 0.17165 0.00000 -0.20834
|
|
21 10D+2 0.09758 0.00000 0.02065 0.00000 0.25016
|
|
22 10D-2 0.00000 -0.02065 0.00000 0.25016 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 2.38635 0.00000 0.61073 0.00000
|
|
25 11D-1 -5.44327 0.00000 -2.38635 0.00000 0.61073
|
|
26 11D+2 3.65802 0.00000 1.42679 0.00000 0.06660
|
|
27 11D-2 0.00000 -1.42679 0.00000 0.06660 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.61402 0.00000 0.57813 0.00000
|
|
30 12D-1 1.18226 0.00000 -0.61402 0.00000 0.57813
|
|
31 12D+2 0.32443 0.00000 0.02173 0.00000 -0.94499
|
|
32 12D-2 0.00000 -0.02173 0.00000 -0.94499 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00283 0.00000 -0.33999 0.00000
|
|
35 13F-1 -0.17114 0.00000 -0.00283 0.00000 -0.33999
|
|
36 13F+2 0.31585 0.00000 0.08197 0.00000 0.20066
|
|
37 13F-2 0.00000 -0.08197 0.00000 0.20066 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.74955 0.00000 -0.23134 0.00000
|
|
42 14F-1 1.29192 0.00000 -0.74955 0.00000 -0.23134
|
|
43 14F+2 1.69527 0.00000 2.29931 0.00000 1.19388
|
|
44 14F-2 0.00000 -2.29931 0.00000 1.19388 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 6PX 0.00000 -0.30955 0.00000 -0.47719 0.00000
|
|
53 6PY 0.11980 0.00000 0.30955 0.00000 -0.47719
|
|
54 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 7PX 0.00000 1.97742 0.00000 1.45715 0.00000
|
|
56 7PY 2.26942 0.00000 -1.97742 0.00000 1.45715
|
|
57 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 8PX 0.00000 0.40520 0.00000 1.98437 0.00000
|
|
59 8PY 0.75900 0.00000 -0.40520 0.00000 1.98437
|
|
60 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 9PX 0.00000 -0.51927 0.00000 0.19033 0.00000
|
|
62 9PY -0.31230 0.00000 0.51927 0.00000 0.19033
|
|
63 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 10D+1 0.00000 0.17165 0.00000 0.20834 0.00000
|
|
66 10D-1 0.25206 0.00000 -0.17165 0.00000 0.20834
|
|
67 10D+2 0.09758 0.00000 -0.02065 0.00000 -0.25016
|
|
68 10D-2 0.00000 0.02065 0.00000 -0.25016 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11D+1 0.00000 -2.38635 0.00000 -0.61073 0.00000
|
|
71 11D-1 -5.44327 0.00000 2.38635 0.00000 -0.61073
|
|
72 11D+2 3.65802 0.00000 -1.42679 0.00000 -0.06660
|
|
73 11D-2 0.00000 1.42679 0.00000 -0.06660 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+1 0.00000 -0.61402 0.00000 -0.57813 0.00000
|
|
76 12D-1 1.18226 0.00000 0.61402 0.00000 -0.57813
|
|
77 12D+2 0.32443 0.00000 -0.02173 0.00000 0.94499
|
|
78 12D-2 0.00000 0.02173 0.00000 0.94499 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00283 0.00000 -0.33999 0.00000
|
|
81 13F-1 0.17114 0.00000 -0.00283 0.00000 -0.33999
|
|
82 13F+2 -0.31585 0.00000 0.08197 0.00000 0.20066
|
|
83 13F-2 0.00000 -0.08197 0.00000 0.20066 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.74955 0.00000 -0.23134 0.00000
|
|
88 14F-1 -1.29192 0.00000 -0.74955 0.00000 -0.23134
|
|
89 14F+2 -1.69527 0.00000 2.29931 0.00000 1.19388
|
|
90 14F-2 0.00000 -2.29931 0.00000 1.19388 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 3 H 1S 0.25187 0.00000 0.28603 0.00000 -0.15438
|
|
94 2S 7.66995 0.00000 4.28090 0.00000 -0.26923
|
|
95 3S -0.14846 0.00000 1.43223 0.00000 -1.74673
|
|
96 4S -0.09854 0.00000 -0.51935 0.00000 -0.15348
|
|
97 5PX 0.00000 -0.50914 0.00000 0.19468 0.00000
|
|
98 5PY 0.19060 0.00000 0.12143 0.00000 0.33757
|
|
99 5PZ 0.04847 0.00000 -0.67411 0.00000 0.25082
|
|
100 6PX 0.00000 1.48997 0.00000 -1.37636 0.00000
|
|
101 6PY -3.34628 0.00000 -2.10359 0.00000 -0.60958
|
|
102 6PZ -0.02438 0.00000 1.77390 0.00000 0.28295
|
|
103 7PX 0.00000 0.43004 0.00000 0.01571 0.00000
|
|
104 7PY -0.27598 0.00000 -0.94877 0.00000 0.02525
|
|
105 7PZ -0.35840 0.00000 0.62632 0.00000 -0.23409
|
|
106 8D 0 -0.49723 0.00000 -0.25514 0.00000 -0.22487
|
|
107 8D+1 0.00000 -0.00960 0.00000 0.01524 0.00000
|
|
108 8D-1 -0.11591 0.00000 -0.20721 0.00000 -0.06255
|
|
109 8D+2 -0.47270 0.00000 -0.12125 0.00000 -0.42468
|
|
110 8D-2 0.00000 -0.05683 0.00000 0.59498 0.00000
|
|
111 9D 0 -0.49996 0.00000 -0.36337 0.00000 0.00781
|
|
112 9D+1 0.00000 -0.03116 0.00000 -0.07250 0.00000
|
|
113 9D-1 0.08252 0.00000 -0.39797 0.00000 0.15239
|
|
114 9D+2 -0.32276 0.00000 -0.42765 0.00000 -0.12850
|
|
115 9D-2 0.00000 -0.47021 0.00000 0.32312 0.00000
|
|
116 4 H 1S -0.12594 0.24771 -0.14301 0.13370 0.07719
|
|
117 2S -3.83498 3.70737 -2.14045 0.23316 0.13462
|
|
118 3S 0.07423 1.24034 -0.71611 1.51271 0.87337
|
|
119 4S 0.04927 -0.44977 0.25967 0.13292 0.07674
|
|
120 5PX -0.02683 -0.21835 -0.16789 0.30184 0.06187
|
|
121 5PY 0.23707 0.16789 0.41221 0.06187 0.23040
|
|
122 5PZ -0.02424 -0.58380 0.33706 -0.21721 -0.12541
|
|
123 6PX -0.81852 1.95019 -0.26570 -0.80127 0.33203
|
|
124 6PY -1.92856 0.26570 -1.64338 0.33203 -1.18466
|
|
125 6PZ 0.01219 1.53624 -0.88695 -0.24504 -0.14148
|
|
126 7PX 0.15100 0.81909 -0.22462 0.02286 0.00413
|
|
127 7PY -0.53752 0.22462 -0.55972 0.00413 0.01809
|
|
128 7PZ 0.17920 0.54241 -0.31316 0.20273 0.11705
|
|
129 8D 0 0.24861 -0.22095 0.12757 0.19474 0.11244
|
|
130 8D+1 -0.20200 0.15301 -0.09388 -0.04310 -0.03368
|
|
131 8D-1 0.23396 0.09388 -0.04460 -0.03368 -0.00421
|
|
132 8D+2 0.15681 0.07711 0.01231 -0.44153 0.34007
|
|
133 8D-2 -0.36345 0.07673 -0.07711 -0.16977 -0.44153
|
|
134 9D 0 0.24998 -0.31469 0.18168 -0.00676 -0.00391
|
|
135 9D+1 0.16351 0.29069 -0.18582 0.09617 0.09738
|
|
136 9D-1 -0.20069 0.18582 -0.07612 0.09738 -0.01627
|
|
137 9D+2 0.26100 0.38879 0.24575 -0.19556 0.21021
|
|
138 9D-2 -0.33704 0.20318 -0.38879 -0.01560 -0.19556
|
|
139 5 H 1S -0.12594 -0.24771 -0.14301 -0.13370 0.07719
|
|
140 2S -3.83498 -3.70737 -2.14045 -0.23316 0.13462
|
|
141 3S 0.07423 -1.24034 -0.71611 -1.51271 0.87337
|
|
142 4S 0.04927 0.44977 0.25967 -0.13292 0.07674
|
|
143 5PX 0.02683 -0.21835 0.16789 0.30184 -0.06187
|
|
144 5PY 0.23707 -0.16789 0.41221 -0.06187 0.23040
|
|
145 5PZ -0.02424 0.58380 0.33706 0.21721 -0.12541
|
|
146 6PX 0.81852 1.95019 0.26570 -0.80127 -0.33203
|
|
147 6PY -1.92856 -0.26570 -1.64338 -0.33203 -1.18466
|
|
148 6PZ 0.01219 -1.53624 -0.88695 0.24504 -0.14148
|
|
149 7PX -0.15100 0.81909 0.22462 0.02286 -0.00413
|
|
150 7PY -0.53752 -0.22462 -0.55972 -0.00413 0.01809
|
|
151 7PZ 0.17920 -0.54241 -0.31316 -0.20273 0.11705
|
|
152 8D 0 0.24861 0.22095 0.12757 -0.19474 0.11244
|
|
153 8D+1 0.20200 0.15301 0.09388 -0.04310 0.03368
|
|
154 8D-1 0.23396 -0.09388 -0.04460 0.03368 -0.00421
|
|
155 8D+2 0.15681 -0.07711 0.01231 0.44153 0.34007
|
|
156 8D-2 0.36345 0.07673 0.07711 -0.16977 0.44153
|
|
157 9D 0 0.24998 0.31469 0.18168 0.00676 -0.00391
|
|
158 9D+1 -0.16351 0.29069 0.18582 0.09617 -0.09738
|
|
159 9D-1 -0.20069 -0.18582 -0.07612 -0.09738 -0.01627
|
|
160 9D+2 0.26100 -0.38879 0.24575 0.19556 0.21021
|
|
161 9D-2 0.33704 0.20318 0.38879 -0.01560 0.19556
|
|
162 6 H 1S 0.25187 0.00000 -0.28603 0.00000 0.15438
|
|
163 2S 7.66995 0.00000 -4.28090 0.00000 0.26923
|
|
164 3S -0.14846 0.00000 -1.43223 0.00000 1.74673
|
|
165 4S -0.09854 0.00000 0.51935 0.00000 0.15348
|
|
166 5PX 0.00000 -0.50914 0.00000 0.19468 0.00000
|
|
167 5PY -0.19060 0.00000 0.12143 0.00000 0.33757
|
|
168 5PZ -0.04847 0.00000 -0.67411 0.00000 0.25082
|
|
169 6PX 0.00000 1.48997 0.00000 -1.37636 0.00000
|
|
170 6PY 3.34628 0.00000 -2.10359 0.00000 -0.60958
|
|
171 6PZ 0.02438 0.00000 1.77390 0.00000 0.28295
|
|
172 7PX 0.00000 0.43004 0.00000 0.01571 0.00000
|
|
173 7PY 0.27598 0.00000 -0.94877 0.00000 0.02525
|
|
174 7PZ 0.35840 0.00000 0.62632 0.00000 -0.23409
|
|
175 8D 0 -0.49723 0.00000 0.25514 0.00000 0.22487
|
|
176 8D+1 0.00000 0.00960 0.00000 -0.01524 0.00000
|
|
177 8D-1 -0.11591 0.00000 0.20721 0.00000 0.06255
|
|
178 8D+2 -0.47270 0.00000 0.12125 0.00000 0.42468
|
|
179 8D-2 0.00000 0.05683 0.00000 -0.59498 0.00000
|
|
180 9D 0 -0.49996 0.00000 0.36337 0.00000 -0.00781
|
|
181 9D+1 0.00000 0.03116 0.00000 0.07250 0.00000
|
|
182 9D-1 0.08252 0.00000 0.39797 0.00000 -0.15239
|
|
183 9D+2 -0.32276 0.00000 0.42765 0.00000 0.12850
|
|
184 9D-2 0.00000 0.47021 0.00000 -0.32312 0.00000
|
|
185 7 H 1S -0.12594 0.24771 0.14301 0.13370 -0.07719
|
|
186 2S -3.83498 3.70737 2.14045 0.23316 -0.13462
|
|
187 3S 0.07423 1.24034 0.71611 1.51271 -0.87337
|
|
188 4S 0.04927 -0.44977 -0.25967 0.13292 -0.07674
|
|
189 5PX -0.02683 -0.21835 0.16789 0.30184 -0.06187
|
|
190 5PY -0.23707 -0.16789 0.41221 -0.06187 0.23040
|
|
191 5PZ 0.02424 0.58380 0.33706 0.21721 -0.12541
|
|
192 6PX -0.81852 1.95019 0.26570 -0.80127 -0.33203
|
|
193 6PY 1.92856 -0.26570 -1.64338 -0.33203 -1.18466
|
|
194 6PZ -0.01219 -1.53624 -0.88695 0.24504 -0.14148
|
|
195 7PX 0.15100 0.81909 0.22462 0.02286 -0.00413
|
|
196 7PY 0.53752 -0.22462 -0.55972 -0.00413 0.01809
|
|
197 7PZ -0.17920 -0.54241 -0.31316 -0.20273 0.11705
|
|
198 8D 0 0.24861 -0.22095 -0.12757 0.19474 -0.11244
|
|
199 8D+1 0.20200 -0.15301 -0.09388 0.04310 -0.03368
|
|
200 8D-1 0.23396 0.09388 0.04460 -0.03368 0.00421
|
|
201 8D+2 0.15681 0.07711 -0.01231 -0.44153 -0.34007
|
|
202 8D-2 0.36345 -0.07673 -0.07711 0.16977 -0.44153
|
|
203 9D 0 0.24998 -0.31469 -0.18168 -0.00676 0.00391
|
|
204 9D+1 -0.16351 -0.29069 -0.18582 -0.09617 0.09738
|
|
205 9D-1 -0.20069 0.18582 0.07612 0.09738 0.01627
|
|
206 9D+2 0.26100 0.38879 -0.24575 -0.19556 -0.21021
|
|
207 9D-2 0.33704 -0.20318 -0.38879 0.01560 -0.19556
|
|
208 8 H 1S -0.12594 -0.24771 0.14301 -0.13370 -0.07719
|
|
209 2S -3.83498 -3.70737 2.14045 -0.23316 -0.13462
|
|
210 3S 0.07423 -1.24034 0.71611 -1.51271 -0.87337
|
|
211 4S 0.04927 0.44977 -0.25967 -0.13292 -0.07674
|
|
212 5PX 0.02683 -0.21835 -0.16789 0.30184 0.06187
|
|
213 5PY -0.23707 0.16789 0.41221 0.06187 0.23040
|
|
214 5PZ 0.02424 -0.58380 0.33706 -0.21721 -0.12541
|
|
215 6PX 0.81852 1.95019 -0.26570 -0.80127 0.33203
|
|
216 6PY 1.92856 0.26570 -1.64338 0.33203 -1.18466
|
|
217 6PZ -0.01219 1.53624 -0.88695 -0.24504 -0.14148
|
|
218 7PX -0.15100 0.81909 -0.22462 0.02286 0.00413
|
|
219 7PY 0.53752 0.22462 -0.55972 0.00413 0.01809
|
|
220 7PZ -0.17920 0.54241 -0.31316 0.20273 0.11705
|
|
221 8D 0 0.24861 0.22095 -0.12757 -0.19474 -0.11244
|
|
222 8D+1 -0.20200 -0.15301 0.09388 0.04310 0.03368
|
|
223 8D-1 0.23396 -0.09388 0.04460 0.03368 0.00421
|
|
224 8D+2 0.15681 -0.07711 -0.01231 0.44153 -0.34007
|
|
225 8D-2 -0.36345 -0.07673 0.07711 0.16977 0.44153
|
|
226 9D 0 0.24998 0.31469 -0.18168 0.00676 0.00391
|
|
227 9D+1 0.16351 -0.29069 0.18582 -0.09617 -0.09738
|
|
228 9D-1 -0.20069 -0.18582 0.07612 -0.09738 0.01627
|
|
229 9D+2 0.26100 -0.38879 -0.24575 0.19556 -0.21021
|
|
230 9D-2 -0.33704 -0.20318 0.38879 0.01560 0.19556
|
|
206 207 208 209 210
|
|
(A2G)--V (A1G)--V (A1U)--V (A2U)--V (EG)--V
|
|
Eigenvalues -- 5.34737 5.35707 5.43766 5.47385 5.48403
|
|
1 1 C 1S 0.00000 0.09974 0.00000 0.08366 0.00000
|
|
2 2S 0.00000 -0.60825 0.00000 0.09741 0.00000
|
|
3 3S 0.00000 -0.88013 0.00000 -0.35784 0.00000
|
|
4 4S 0.00000 1.46910 0.00000 28.93582 0.00000
|
|
5 5S 0.00000 -0.08229 0.00000 7.00139 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.21665
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 -0.10124 0.00000 0.57507 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.28796
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 2.02633 0.00000 -2.01023 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.16526
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 1.38024 0.00000 -9.92810 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.00975
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.18640 0.00000 -1.79192 0.00000
|
|
18 10D 0 0.00000 0.05737 0.00000 0.06867 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.03684
|
|
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 0.16110
|
|
23 11D 0 0.00000 1.98786 0.00000 -0.23744 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 1.36207
|
|
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 0.06034
|
|
28 12D 0 0.00000 0.14814 0.00000 1.54535 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.11532
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.23040
|
|
33 13F 0 0.00000 -0.27032 0.00000 0.36122 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.83128
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.33273
|
|
38 13F+3 0.03420 0.00000 -0.91795 0.00000 0.00000
|
|
39 13F-3 0.00000 0.34896 0.00000 0.45030 0.00000
|
|
40 14F 0 0.00000 -0.69715 0.00000 -0.12869 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.76642
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.06566
|
|
45 14F+3 3.24969 0.00000 0.97182 0.00000 0.00000
|
|
46 14F-3 0.00000 0.39487 0.00000 -1.32197 0.00000
|
|
47 2 C 1S 0.00000 0.09974 0.00000 -0.08366 0.00000
|
|
48 2S 0.00000 -0.60825 0.00000 -0.09741 0.00000
|
|
49 3S 0.00000 -0.88013 0.00000 0.35784 0.00000
|
|
50 4S 0.00000 1.46910 0.00000 -28.93582 0.00000
|
|
51 5S 0.00000 -0.08229 0.00000 -7.00139 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.21665
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ 0.00000 0.10124 0.00000 0.57507 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.28796
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ 0.00000 -2.02633 0.00000 -2.01023 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 -0.16526
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00000 -1.38024 0.00000 -9.92810 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00975
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00000 -0.18640 0.00000 -1.79192 0.00000
|
|
64 10D 0 0.00000 0.05737 0.00000 -0.06867 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.03684
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.16110
|
|
69 11D 0 0.00000 1.98786 0.00000 0.23744 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 1.36207
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.06034
|
|
74 12D 0 0.00000 0.14814 0.00000 -1.54535 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.11532
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.23040
|
|
79 13F 0 0.00000 0.27032 0.00000 0.36122 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 -0.83128
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.33273
|
|
84 13F+3 -0.03420 0.00000 -0.91795 0.00000 0.00000
|
|
85 13F-3 0.00000 -0.34896 0.00000 0.45030 0.00000
|
|
86 14F 0 0.00000 0.69715 0.00000 -0.12869 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.76642
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 -0.06566
|
|
91 14F+3 -3.24969 0.00000 0.97182 0.00000 0.00000
|
|
92 14F-3 0.00000 -0.39487 0.00000 -1.32197 0.00000
|
|
93 3 H 1S 0.00000 -0.00458 0.00000 0.53258 0.00000
|
|
94 2S 0.00000 0.21777 0.00000 -3.21532 0.00000
|
|
95 3S 0.00000 -0.28563 0.00000 -1.50492 0.00000
|
|
96 4S 0.00000 -0.01034 0.00000 0.29420 0.00000
|
|
97 5PX -0.61323 0.00000 -0.61757 0.00000 0.18911
|
|
98 5PY 0.00000 -0.04974 0.00000 -0.34130 0.00000
|
|
99 5PZ 0.00000 0.16797 0.00000 -0.27212 0.00000
|
|
100 6PX 2.74924 0.00000 0.89242 0.00000 -0.53441
|
|
101 6PY 0.00000 0.37424 0.00000 0.52867 0.00000
|
|
102 6PZ 0.00000 -1.39697 0.00000 1.26328 0.00000
|
|
103 7PX 0.64441 0.00000 0.24466 0.00000 -0.36406
|
|
104 7PY 0.00000 0.33057 0.00000 0.36452 0.00000
|
|
105 7PZ 0.00000 -0.24724 0.00000 0.36635 0.00000
|
|
106 8D 0 0.00000 0.34760 0.00000 -0.25064 0.00000
|
|
107 8D+1 -0.27505 0.00000 0.21084 0.00000 -0.16470
|
|
108 8D-1 0.00000 0.52768 0.00000 -0.26795 0.00000
|
|
109 8D+2 0.00000 -0.00837 0.00000 0.03681 0.00000
|
|
110 8D-2 -0.26704 0.00000 0.21074 0.00000 0.18019
|
|
111 9D 0 0.00000 0.31492 0.00000 -0.12372 0.00000
|
|
112 9D+1 -0.44688 0.00000 -0.29923 0.00000 0.11063
|
|
113 9D-1 0.00000 0.13795 0.00000 -0.04121 0.00000
|
|
114 9D+2 0.00000 0.12913 0.00000 0.05784 0.00000
|
|
115 9D-2 -0.41996 0.00000 -0.19926 0.00000 0.11726
|
|
116 4 H 1S 0.00000 -0.00458 0.00000 0.53258 0.27053
|
|
117 2S 0.00000 0.21777 0.00000 -3.21532 0.11797
|
|
118 3S 0.00000 -0.28563 0.00000 -1.50492 -0.94865
|
|
119 4S 0.00000 -0.01034 0.00000 0.29420 -0.02112
|
|
120 5PX 0.30661 0.04307 0.30879 0.29558 0.41149
|
|
121 5PY -0.53107 0.02487 -0.53483 0.17065 0.12839
|
|
122 5PZ 0.00000 0.16797 0.00000 -0.27212 0.37149
|
|
123 6PX -1.37462 -0.32410 -0.44621 -0.45784 -0.62729
|
|
124 6PY 2.38091 -0.18712 0.77286 -0.26433 -0.05363
|
|
125 6PZ 0.00000 -1.39697 0.00000 1.26328 0.01282
|
|
126 7PX -0.32220 -0.28629 -0.12233 -0.31568 -0.43194
|
|
127 7PY 0.55807 -0.16529 0.21188 -0.18226 -0.03919
|
|
128 7PZ 0.00000 -0.24724 0.00000 0.36635 -0.06380
|
|
129 8D 0 0.00000 0.34760 0.00000 -0.25064 -0.15265
|
|
130 8D+1 0.13753 -0.45698 -0.10542 0.23205 0.40241
|
|
131 8D-1 -0.23820 -0.26384 0.18259 0.13398 0.32742
|
|
132 8D+2 -0.23127 0.00419 0.18250 -0.01841 -0.05620
|
|
133 8D-2 0.13352 0.00725 -0.10537 -0.03188 0.08285
|
|
134 9D 0 0.00000 0.31492 0.00000 -0.12372 0.05382
|
|
135 9D+1 0.22344 -0.11947 0.14961 0.03568 -0.03534
|
|
136 9D-1 -0.38701 -0.06898 -0.25914 0.02060 -0.08427
|
|
137 9D+2 -0.36369 -0.06456 -0.17256 -0.02892 -0.19387
|
|
138 9D-2 0.20998 -0.11183 0.09963 -0.05009 -0.21854
|
|
139 5 H 1S 0.00000 -0.00458 0.00000 0.53258 -0.27053
|
|
140 2S 0.00000 0.21777 0.00000 -3.21532 -0.11797
|
|
141 3S 0.00000 -0.28563 0.00000 -1.50492 0.94865
|
|
142 4S 0.00000 -0.01034 0.00000 0.29420 0.02112
|
|
143 5PX 0.30661 -0.04307 0.30879 -0.29558 0.41149
|
|
144 5PY 0.53107 0.02487 0.53483 0.17065 -0.12839
|
|
145 5PZ 0.00000 0.16797 0.00000 -0.27212 -0.37149
|
|
146 6PX -1.37462 0.32410 -0.44621 0.45784 -0.62729
|
|
147 6PY -2.38091 -0.18712 -0.77286 -0.26433 0.05363
|
|
148 6PZ 0.00000 -1.39697 0.00000 1.26328 -0.01282
|
|
149 7PX -0.32220 0.28629 -0.12233 0.31568 -0.43194
|
|
150 7PY -0.55807 -0.16529 -0.21188 -0.18226 0.03919
|
|
151 7PZ 0.00000 -0.24724 0.00000 0.36635 0.06380
|
|
152 8D 0 0.00000 0.34760 0.00000 -0.25064 0.15265
|
|
153 8D+1 0.13753 0.45698 -0.10542 -0.23205 0.40241
|
|
154 8D-1 0.23820 -0.26384 -0.18259 0.13398 -0.32742
|
|
155 8D+2 0.23127 0.00419 -0.18250 -0.01841 0.05620
|
|
156 8D-2 0.13352 -0.00725 -0.10537 0.03188 0.08285
|
|
157 9D 0 0.00000 0.31492 0.00000 -0.12372 -0.05382
|
|
158 9D+1 0.22344 0.11947 0.14961 -0.03568 -0.03534
|
|
159 9D-1 0.38701 -0.06898 0.25914 0.02060 0.08427
|
|
160 9D+2 0.36369 -0.06456 0.17256 -0.02892 0.19387
|
|
161 9D-2 0.20998 0.11183 0.09963 0.05009 -0.21854
|
|
162 6 H 1S 0.00000 -0.00458 0.00000 -0.53258 0.00000
|
|
163 2S 0.00000 0.21777 0.00000 3.21532 0.00000
|
|
164 3S 0.00000 -0.28563 0.00000 1.50492 0.00000
|
|
165 4S 0.00000 -0.01034 0.00000 -0.29420 0.00000
|
|
166 5PX 0.61323 0.00000 -0.61757 0.00000 -0.18911
|
|
167 5PY 0.00000 0.04974 0.00000 -0.34130 0.00000
|
|
168 5PZ 0.00000 -0.16797 0.00000 -0.27212 0.00000
|
|
169 6PX -2.74924 0.00000 0.89242 0.00000 0.53441
|
|
170 6PY 0.00000 -0.37424 0.00000 0.52867 0.00000
|
|
171 6PZ 0.00000 1.39697 0.00000 1.26328 0.00000
|
|
172 7PX -0.64441 0.00000 0.24466 0.00000 0.36406
|
|
173 7PY 0.00000 -0.33057 0.00000 0.36452 0.00000
|
|
174 7PZ 0.00000 0.24724 0.00000 0.36635 0.00000
|
|
175 8D 0 0.00000 0.34760 0.00000 0.25064 0.00000
|
|
176 8D+1 -0.27505 0.00000 -0.21084 0.00000 -0.16470
|
|
177 8D-1 0.00000 0.52768 0.00000 0.26795 0.00000
|
|
178 8D+2 0.00000 -0.00837 0.00000 -0.03681 0.00000
|
|
179 8D-2 -0.26704 0.00000 -0.21074 0.00000 0.18019
|
|
180 9D 0 0.00000 0.31492 0.00000 0.12372 0.00000
|
|
181 9D+1 -0.44688 0.00000 0.29923 0.00000 0.11063
|
|
182 9D-1 0.00000 0.13795 0.00000 0.04121 0.00000
|
|
183 9D+2 0.00000 0.12913 0.00000 -0.05784 0.00000
|
|
184 9D-2 -0.41996 0.00000 0.19926 0.00000 0.11726
|
|
185 7 H 1S 0.00000 -0.00458 0.00000 -0.53258 -0.27053
|
|
186 2S 0.00000 0.21777 0.00000 3.21532 -0.11797
|
|
187 3S 0.00000 -0.28563 0.00000 1.50492 0.94865
|
|
188 4S 0.00000 -0.01034 0.00000 -0.29420 0.02112
|
|
189 5PX -0.30661 0.04307 0.30879 -0.29558 -0.41149
|
|
190 5PY -0.53107 -0.02487 0.53483 0.17065 0.12839
|
|
191 5PZ 0.00000 -0.16797 0.00000 -0.27212 0.37149
|
|
192 6PX 1.37462 -0.32410 -0.44621 0.45784 0.62729
|
|
193 6PY 2.38091 0.18712 -0.77286 -0.26433 -0.05363
|
|
194 6PZ 0.00000 1.39697 0.00000 1.26328 0.01282
|
|
195 7PX 0.32220 -0.28629 -0.12233 0.31568 0.43194
|
|
196 7PY 0.55807 0.16529 -0.21188 -0.18226 -0.03919
|
|
197 7PZ 0.00000 0.24724 0.00000 0.36635 -0.06380
|
|
198 8D 0 0.00000 0.34760 0.00000 0.25064 0.15265
|
|
199 8D+1 0.13753 0.45698 0.10542 0.23205 0.40241
|
|
200 8D-1 0.23820 -0.26384 0.18259 -0.13398 -0.32742
|
|
201 8D+2 0.23127 0.00419 0.18250 0.01841 0.05620
|
|
202 8D-2 0.13352 -0.00725 0.10537 -0.03188 0.08285
|
|
203 9D 0 0.00000 0.31492 0.00000 0.12372 -0.05382
|
|
204 9D+1 0.22344 0.11947 -0.14961 0.03568 -0.03534
|
|
205 9D-1 0.38701 -0.06898 -0.25914 -0.02060 0.08427
|
|
206 9D+2 0.36369 -0.06456 -0.17256 0.02892 0.19387
|
|
207 9D-2 0.20998 0.11183 -0.09963 -0.05009 -0.21854
|
|
208 8 H 1S 0.00000 -0.00458 0.00000 -0.53258 0.27053
|
|
209 2S 0.00000 0.21777 0.00000 3.21532 0.11797
|
|
210 3S 0.00000 -0.28563 0.00000 1.50492 -0.94865
|
|
211 4S 0.00000 -0.01034 0.00000 -0.29420 -0.02112
|
|
212 5PX -0.30661 -0.04307 0.30879 0.29558 -0.41149
|
|
213 5PY 0.53107 -0.02487 -0.53483 0.17065 -0.12839
|
|
214 5PZ 0.00000 -0.16797 0.00000 -0.27212 -0.37149
|
|
215 6PX 1.37462 0.32410 -0.44621 -0.45784 0.62729
|
|
216 6PY -2.38091 0.18712 0.77286 -0.26433 0.05363
|
|
217 6PZ 0.00000 1.39697 0.00000 1.26328 -0.01282
|
|
218 7PX 0.32220 0.28629 -0.12233 -0.31568 0.43194
|
|
219 7PY -0.55807 0.16529 0.21188 -0.18226 0.03919
|
|
220 7PZ 0.00000 0.24724 0.00000 0.36635 0.06380
|
|
221 8D 0 0.00000 0.34760 0.00000 0.25064 -0.15265
|
|
222 8D+1 0.13753 -0.45698 0.10542 -0.23205 0.40241
|
|
223 8D-1 -0.23820 -0.26384 -0.18259 -0.13398 0.32742
|
|
224 8D+2 -0.23127 0.00419 -0.18250 0.01841 -0.05620
|
|
225 8D-2 0.13352 0.00725 0.10537 0.03188 0.08285
|
|
226 9D 0 0.00000 0.31492 0.00000 0.12372 0.05382
|
|
227 9D+1 0.22344 -0.11947 -0.14961 -0.03568 -0.03534
|
|
228 9D-1 -0.38701 -0.06898 0.25914 -0.02060 -0.08427
|
|
229 9D+2 -0.36369 -0.06456 0.17256 0.02892 -0.19387
|
|
230 9D-2 0.20998 -0.11183 -0.09963 0.05009 -0.21854
|
|
211 212 213 214 215
|
|
(EG)--V (EG)--V (EG)--V (A2G)--V (A1G)--V
|
|
Eigenvalues -- 5.48403 5.64017 5.64017 5.75181 5.78360
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.17558
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.34016
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.65827
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 16.52440
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 1.96974
|
|
6 6PX 0.00000 -0.11282 0.00000 0.00000 0.00000
|
|
7 6PY -0.21665 0.00000 -0.11282 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.07818
|
|
9 7PX 0.00000 0.92953 0.00000 0.00000 0.00000
|
|
10 7PY -0.28796 0.00000 0.92953 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 3.70484
|
|
12 8PX 0.00000 3.29097 0.00000 0.00000 0.00000
|
|
13 8PY 0.16526 0.00000 3.29097 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 2.33130
|
|
15 9PX 0.00000 0.20935 0.00000 0.00000 0.00000
|
|
16 9PY -0.00975 0.00000 0.20935 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.15437
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.83731
|
|
19 10D+1 0.00000 -0.09748 0.00000 0.00000 0.00000
|
|
20 10D-1 0.03684 0.00000 -0.09748 0.00000 0.00000
|
|
21 10D+2 0.16110 0.00000 0.20374 0.00000 0.00000
|
|
22 10D-2 0.00000 0.20374 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.66298
|
|
24 11D+1 0.00000 5.59924 0.00000 0.00000 0.00000
|
|
25 11D-1 1.36207 0.00000 5.59924 0.00000 0.00000
|
|
26 11D+2 0.06034 0.00000 -0.37513 0.00000 0.00000
|
|
27 11D-2 0.00000 -0.37513 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 -0.26539
|
|
29 12D+1 0.00000 -0.02507 0.00000 0.00000 0.00000
|
|
30 12D-1 0.11532 0.00000 -0.02507 0.00000 0.00000
|
|
31 12D+2 0.23040 0.00000 -0.76341 0.00000 0.00000
|
|
32 12D-2 0.00000 -0.76341 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 -0.59371
|
|
34 13F+1 0.00000 -0.73131 0.00000 0.00000 0.00000
|
|
35 13F-1 0.83128 0.00000 -0.73131 0.00000 0.00000
|
|
36 13F+2 -0.33273 0.00000 0.06760 0.00000 0.00000
|
|
37 13F-2 0.00000 0.06760 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 1.21133 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 -0.57756
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 -1.32616
|
|
41 14F+1 0.00000 -0.01651 0.00000 0.00000 0.00000
|
|
42 14F-1 -0.76642 0.00000 -0.01651 0.00000 0.00000
|
|
43 14F+2 0.06566 0.00000 -0.89746 0.00000 0.00000
|
|
44 14F-2 0.00000 -0.89746 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.72020 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.42697
|
|
47 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.17558
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 -0.34016
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 -0.65827
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 16.52440
|
|
51 5S 0.00000 0.00000 0.00000 0.00000 1.96974
|
|
52 6PX 0.00000 0.11282 0.00000 0.00000 0.00000
|
|
53 6PY 0.21665 0.00000 0.11282 0.00000 0.00000
|
|
54 6PZ 0.00000 0.00000 0.00000 0.00000 -0.07818
|
|
55 7PX 0.00000 -0.92953 0.00000 0.00000 0.00000
|
|
56 7PY 0.28796 0.00000 -0.92953 0.00000 0.00000
|
|
57 7PZ 0.00000 0.00000 0.00000 0.00000 -3.70484
|
|
58 8PX 0.00000 -3.29097 0.00000 0.00000 0.00000
|
|
59 8PY -0.16526 0.00000 -3.29097 0.00000 0.00000
|
|
60 8PZ 0.00000 0.00000 0.00000 0.00000 -2.33130
|
|
61 9PX 0.00000 -0.20935 0.00000 0.00000 0.00000
|
|
62 9PY 0.00975 0.00000 -0.20935 0.00000 0.00000
|
|
63 9PZ 0.00000 0.00000 0.00000 0.00000 -0.15437
|
|
64 10D 0 0.00000 0.00000 0.00000 0.00000 -0.83731
|
|
65 10D+1 0.00000 -0.09748 0.00000 0.00000 0.00000
|
|
66 10D-1 0.03684 0.00000 -0.09748 0.00000 0.00000
|
|
67 10D+2 0.16110 0.00000 0.20374 0.00000 0.00000
|
|
68 10D-2 0.00000 0.20374 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 0.00000 0.66298
|
|
70 11D+1 0.00000 5.59924 0.00000 0.00000 0.00000
|
|
71 11D-1 1.36207 0.00000 5.59924 0.00000 0.00000
|
|
72 11D+2 0.06034 0.00000 -0.37513 0.00000 0.00000
|
|
73 11D-2 0.00000 -0.37513 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.00000 -0.26539
|
|
75 12D+1 0.00000 -0.02507 0.00000 0.00000 0.00000
|
|
76 12D-1 0.11532 0.00000 -0.02507 0.00000 0.00000
|
|
77 12D+2 0.23040 0.00000 -0.76341 0.00000 0.00000
|
|
78 12D-2 0.00000 -0.76341 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.59371
|
|
80 13F+1 0.00000 0.73131 0.00000 0.00000 0.00000
|
|
81 13F-1 -0.83128 0.00000 0.73131 0.00000 0.00000
|
|
82 13F+2 0.33273 0.00000 -0.06760 0.00000 0.00000
|
|
83 13F-2 0.00000 -0.06760 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 -1.21133 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.57756
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 1.32616
|
|
87 14F+1 0.00000 0.01651 0.00000 0.00000 0.00000
|
|
88 14F-1 0.76642 0.00000 0.01651 0.00000 0.00000
|
|
89 14F+2 -0.06566 0.00000 0.89746 0.00000 0.00000
|
|
90 14F-2 0.00000 0.89746 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 -0.72020 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.42697
|
|
93 3 H 1S -0.31238 0.00000 -0.37946 0.00000 -0.00047
|
|
94 2S -0.13622 0.00000 -3.94483 0.00000 -4.76992
|
|
95 3S 1.09541 0.00000 -2.58138 0.00000 -3.43811
|
|
96 4S 0.02439 0.00000 -0.09054 0.00000 -0.13379
|
|
97 5PX 0.00000 -0.00798 0.00000 0.32414 0.00000
|
|
98 5PY 0.48561 0.00000 0.09852 0.00000 0.61834
|
|
99 5PZ -0.42896 0.00000 0.49031 0.00000 0.27385
|
|
100 6PX 0.00000 -0.84289 0.00000 0.70531 0.00000
|
|
101 6PY -0.65825 0.00000 1.44475 0.00000 1.25477
|
|
102 6PZ -0.01480 0.00000 -1.83262 0.00000 -0.08239
|
|
103 7PX 0.00000 0.25193 0.00000 -0.07571 0.00000
|
|
104 7PY -0.45456 0.00000 0.37980 0.00000 0.38880
|
|
105 7PZ 0.07367 0.00000 -0.15204 0.00000 0.07710
|
|
106 8D 0 0.17626 0.00000 0.40725 0.00000 0.20112
|
|
107 8D+1 0.00000 -0.00531 0.00000 -0.45641 0.00000
|
|
108 8D-1 0.59144 0.00000 0.19476 0.00000 -0.20925
|
|
109 8D+2 0.05041 0.00000 -0.11589 0.00000 0.38705
|
|
110 8D-2 0.00000 0.54051 0.00000 -0.45044 0.00000
|
|
111 9D 0 -0.06215 0.00000 0.38867 0.00000 0.02801
|
|
112 9D+1 0.00000 0.02996 0.00000 0.03825 0.00000
|
|
113 9D-1 -0.08399 0.00000 0.57368 0.00000 0.37014
|
|
114 9D+2 -0.33047 0.00000 0.17171 0.00000 -0.30748
|
|
115 9D-2 0.00000 0.20141 0.00000 -0.00796 0.00000
|
|
116 4 H 1S 0.15619 0.32862 0.18973 0.00000 -0.00047
|
|
117 2S 0.06811 3.41632 1.97241 0.00000 -4.76992
|
|
118 3S -0.54771 2.23554 1.29069 0.00000 -3.43811
|
|
119 4S -0.01219 0.07841 0.04527 0.00000 -0.13379
|
|
120 5PX 0.12839 0.07190 0.04612 -0.16207 -0.53550
|
|
121 5PY 0.26324 0.04612 0.01865 0.28071 -0.30917
|
|
122 5PZ 0.21448 -0.42462 -0.24516 0.00000 0.27385
|
|
123 6PX -0.05363 0.87284 0.99058 -0.35265 -1.08666
|
|
124 6PY -0.56537 0.99058 -0.27098 0.61081 -0.62738
|
|
125 6PZ 0.00740 1.58709 0.91631 0.00000 -0.08239
|
|
126 7PX -0.03919 0.34783 0.05537 0.03786 -0.33671
|
|
127 7PY -0.38669 0.05537 0.28390 -0.06557 -0.19440
|
|
128 7PZ -0.03684 0.13167 0.07602 0.00000 0.07710
|
|
129 8D 0 -0.08813 -0.35269 -0.20363 0.00000 0.20112
|
|
130 8D+1 0.32742 0.14474 0.08663 0.22820 0.18121
|
|
131 8D-1 0.02434 0.08663 0.04471 -0.39526 0.10462
|
|
132 8D+2 0.14774 -0.28423 0.37641 -0.39009 -0.19352
|
|
133 8D-2 -0.05620 0.04821 -0.28423 0.22522 -0.33519
|
|
134 9D 0 0.03107 -0.33660 -0.19433 0.00000 0.02801
|
|
135 9D+1 -0.08427 0.43775 0.23544 -0.01912 -0.32055
|
|
136 9D-1 0.06198 0.23544 0.16589 0.03312 -0.18507
|
|
137 9D+2 0.00533 -0.01286 0.19399 -0.00690 0.15374
|
|
138 9D-2 -0.19387 0.17914 -0.01286 0.00398 0.26628
|
|
139 5 H 1S 0.15619 -0.32862 0.18973 0.00000 -0.00047
|
|
140 2S 0.06811 -3.41632 1.97241 0.00000 -4.76992
|
|
141 3S -0.54771 -2.23554 1.29069 0.00000 -3.43811
|
|
142 4S -0.01219 -0.07841 0.04527 0.00000 -0.13379
|
|
143 5PX -0.12839 0.07190 -0.04612 -0.16207 0.53550
|
|
144 5PY 0.26324 -0.04612 0.01865 -0.28071 -0.30917
|
|
145 5PZ 0.21448 0.42462 -0.24516 0.00000 0.27385
|
|
146 6PX 0.05363 0.87284 -0.99058 -0.35265 1.08666
|
|
147 6PY -0.56537 -0.99058 -0.27098 -0.61081 -0.62738
|
|
148 6PZ 0.00740 -1.58709 0.91631 0.00000 -0.08239
|
|
149 7PX 0.03919 0.34783 -0.05537 0.03786 0.33671
|
|
150 7PY -0.38669 -0.05537 0.28390 0.06557 -0.19440
|
|
151 7PZ -0.03684 -0.13167 0.07602 0.00000 0.07710
|
|
152 8D 0 -0.08813 0.35269 -0.20363 0.00000 0.20112
|
|
153 8D+1 -0.32742 0.14474 -0.08663 0.22820 -0.18121
|
|
154 8D-1 0.02434 -0.08663 0.04471 0.39526 0.10462
|
|
155 8D+2 0.14774 0.28423 0.37641 0.39009 -0.19352
|
|
156 8D-2 0.05620 0.04821 0.28423 0.22522 0.33519
|
|
157 9D 0 0.03107 0.33660 -0.19433 0.00000 0.02801
|
|
158 9D+1 0.08427 0.43775 -0.23544 -0.01912 0.32055
|
|
159 9D-1 0.06198 -0.23544 0.16589 -0.03312 -0.18507
|
|
160 9D+2 0.00533 0.01286 0.19399 0.00690 0.15374
|
|
161 9D-2 0.19387 0.17914 0.01286 0.00398 -0.26628
|
|
162 6 H 1S -0.31238 0.00000 -0.37946 0.00000 -0.00047
|
|
163 2S -0.13622 0.00000 -3.94483 0.00000 -4.76992
|
|
164 3S 1.09541 0.00000 -2.58138 0.00000 -3.43811
|
|
165 4S 0.02439 0.00000 -0.09054 0.00000 -0.13379
|
|
166 5PX 0.00000 0.00798 0.00000 -0.32414 0.00000
|
|
167 5PY -0.48561 0.00000 -0.09852 0.00000 -0.61834
|
|
168 5PZ 0.42896 0.00000 -0.49031 0.00000 -0.27385
|
|
169 6PX 0.00000 0.84289 0.00000 -0.70531 0.00000
|
|
170 6PY 0.65825 0.00000 -1.44475 0.00000 -1.25477
|
|
171 6PZ 0.01480 0.00000 1.83262 0.00000 0.08239
|
|
172 7PX 0.00000 -0.25193 0.00000 0.07571 0.00000
|
|
173 7PY 0.45456 0.00000 -0.37980 0.00000 -0.38880
|
|
174 7PZ -0.07367 0.00000 0.15204 0.00000 -0.07710
|
|
175 8D 0 0.17626 0.00000 0.40725 0.00000 0.20112
|
|
176 8D+1 0.00000 -0.00531 0.00000 -0.45641 0.00000
|
|
177 8D-1 0.59144 0.00000 0.19476 0.00000 -0.20925
|
|
178 8D+2 0.05041 0.00000 -0.11589 0.00000 0.38705
|
|
179 8D-2 0.00000 0.54051 0.00000 -0.45044 0.00000
|
|
180 9D 0 -0.06215 0.00000 0.38867 0.00000 0.02801
|
|
181 9D+1 0.00000 0.02996 0.00000 0.03825 0.00000
|
|
182 9D-1 -0.08399 0.00000 0.57368 0.00000 0.37014
|
|
183 9D+2 -0.33047 0.00000 0.17171 0.00000 -0.30748
|
|
184 9D-2 0.00000 0.20141 0.00000 -0.00796 0.00000
|
|
185 7 H 1S 0.15619 -0.32862 0.18973 0.00000 -0.00047
|
|
186 2S 0.06811 -3.41632 1.97241 0.00000 -4.76992
|
|
187 3S -0.54771 -2.23554 1.29069 0.00000 -3.43811
|
|
188 4S -0.01219 -0.07841 0.04527 0.00000 -0.13379
|
|
189 5PX 0.12839 -0.07190 0.04612 0.16207 -0.53550
|
|
190 5PY -0.26324 0.04612 -0.01865 0.28071 0.30917
|
|
191 5PZ -0.21448 -0.42462 0.24516 0.00000 -0.27385
|
|
192 6PX -0.05363 -0.87284 0.99058 0.35265 -1.08666
|
|
193 6PY 0.56537 0.99058 0.27098 0.61081 0.62738
|
|
194 6PZ -0.00740 1.58709 -0.91631 0.00000 0.08239
|
|
195 7PX -0.03919 -0.34783 0.05537 -0.03786 -0.33671
|
|
196 7PY 0.38669 0.05537 -0.28390 -0.06557 0.19440
|
|
197 7PZ 0.03684 0.13167 -0.07602 0.00000 -0.07710
|
|
198 8D 0 -0.08813 0.35269 -0.20363 0.00000 0.20112
|
|
199 8D+1 -0.32742 0.14474 -0.08663 0.22820 -0.18121
|
|
200 8D-1 0.02434 -0.08663 0.04471 0.39526 0.10462
|
|
201 8D+2 0.14774 0.28423 0.37641 0.39009 -0.19352
|
|
202 8D-2 0.05620 0.04821 0.28423 0.22522 0.33519
|
|
203 9D 0 0.03107 0.33660 -0.19433 0.00000 0.02801
|
|
204 9D+1 0.08427 0.43775 -0.23544 -0.01912 0.32055
|
|
205 9D-1 0.06198 -0.23544 0.16589 -0.03312 -0.18507
|
|
206 9D+2 0.00533 0.01286 0.19399 0.00690 0.15374
|
|
207 9D-2 0.19387 0.17914 0.01286 0.00398 -0.26628
|
|
208 8 H 1S 0.15619 0.32862 0.18973 0.00000 -0.00047
|
|
209 2S 0.06811 3.41632 1.97241 0.00000 -4.76992
|
|
210 3S -0.54771 2.23554 1.29069 0.00000 -3.43811
|
|
211 4S -0.01219 0.07841 0.04527 0.00000 -0.13379
|
|
212 5PX -0.12839 -0.07190 -0.04612 0.16207 0.53550
|
|
213 5PY -0.26324 -0.04612 -0.01865 -0.28071 0.30917
|
|
214 5PZ -0.21448 0.42462 0.24516 0.00000 -0.27385
|
|
215 6PX 0.05363 -0.87284 -0.99058 0.35265 1.08666
|
|
216 6PY 0.56537 -0.99058 0.27098 -0.61081 0.62738
|
|
217 6PZ -0.00740 -1.58709 -0.91631 0.00000 0.08239
|
|
218 7PX 0.03919 -0.34783 -0.05537 -0.03786 0.33671
|
|
219 7PY 0.38669 -0.05537 -0.28390 0.06557 0.19440
|
|
220 7PZ 0.03684 -0.13167 -0.07602 0.00000 -0.07710
|
|
221 8D 0 -0.08813 -0.35269 -0.20363 0.00000 0.20112
|
|
222 8D+1 0.32742 0.14474 0.08663 0.22820 0.18121
|
|
223 8D-1 0.02434 0.08663 0.04471 -0.39526 0.10462
|
|
224 8D+2 0.14774 -0.28423 0.37641 -0.39009 -0.19352
|
|
225 8D-2 -0.05620 0.04821 -0.28423 0.22522 -0.33519
|
|
226 9D 0 0.03107 -0.33660 -0.19433 0.00000 0.02801
|
|
227 9D+1 -0.08427 0.43775 0.23544 -0.01912 -0.32055
|
|
228 9D-1 0.06198 0.23544 0.16589 0.03312 -0.18507
|
|
229 9D+2 0.00533 -0.01286 0.19399 -0.00690 0.15374
|
|
230 9D-2 -0.19387 0.17914 -0.01286 0.00398 0.26628
|
|
216 217 218 219 220
|
|
(EU)--V (EU)--V (A2U)--V (A1G)--V (EG)--V
|
|
Eigenvalues -- 5.88189 5.88189 5.93520 6.05341 6.16616
|
|
1 1 C 1S 0.00000 0.00000 -0.05206 0.02557 0.00000
|
|
2 2S 0.00000 0.00000 0.84481 0.73787 0.00000
|
|
3 3S 0.00000 0.00000 1.15987 0.44641 0.00000
|
|
4 4S 0.00000 0.00000 1.74594 10.09841 0.00000
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5 5S 0.00000 0.00000 2.45002 1.57424 0.00000
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6 6PX 0.02659 0.00000 0.00000 0.00000 0.14738
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7 6PY 0.00000 0.02659 0.00000 0.00000 0.00000
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8 6PZ 0.00000 0.00000 -0.24285 0.16523 0.00000
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9 7PX -1.19994 0.00000 0.00000 0.00000 2.31669
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10 7PY 0.00000 -1.19994 0.00000 0.00000 0.00000
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11 7PZ 0.00000 0.00000 2.18370 2.48448 0.00000
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12 8PX -1.62537 0.00000 0.00000 0.00000 -1.05147
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13 8PY 0.00000 -1.62537 0.00000 0.00000 0.00000
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14 8PZ 0.00000 0.00000 5.43262 0.38965 0.00000
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15 9PX 0.00176 0.00000 0.00000 0.00000 0.25589
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16 9PY 0.00000 0.00176 0.00000 0.00000 0.00000
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17 9PZ 0.00000 0.00000 -0.04708 -0.02527 0.00000
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18 10D 0 0.00000 0.00000 -0.09072 -0.18426 0.00000
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19 10D+1 0.29635 0.00000 0.00000 0.00000 0.31055
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20 10D-1 0.00000 0.29635 0.00000 0.00000 0.00000
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21 10D+2 0.00000 0.25446 0.00000 0.00000 0.00000
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22 10D-2 0.25446 0.00000 0.00000 0.00000 -0.03615
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23 11D 0 0.00000 0.00000 1.11385 1.20771 0.00000
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24 11D+1 0.77547 0.00000 0.00000 0.00000 -1.09741
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25 11D-1 0.00000 0.77547 0.00000 0.00000 0.00000
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26 11D+2 0.00000 3.14002 0.00000 0.00000 0.00000
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27 11D-2 3.14002 0.00000 0.00000 0.00000 2.69636
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28 12D 0 0.00000 0.00000 -0.59609 0.30140 0.00000
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29 12D+1 0.05868 0.00000 0.00000 0.00000 0.95799
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30 12D-1 0.00000 0.05868 0.00000 0.00000 0.00000
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31 12D+2 0.00000 1.20239 0.00000 0.00000 0.00000
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32 12D-2 1.20239 0.00000 0.00000 0.00000 0.98109
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33 13F 0 0.00000 0.00000 0.26404 0.14947 0.00000
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34 13F+1 0.71619 0.00000 0.00000 0.00000 0.57943
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35 13F-1 0.00000 0.71619 0.00000 0.00000 0.00000
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36 13F+2 0.00000 -0.16101 0.00000 0.00000 0.00000
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37 13F-2 -0.16101 0.00000 0.00000 0.00000 0.58564
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.64763 0.78579 0.00000
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40 14F 0 0.00000 0.00000 -0.95423 -0.81270 0.00000
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41 14F+1 0.40198 0.00000 0.00000 0.00000 0.49762
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42 14F-1 0.00000 0.40198 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.09982 0.00000 0.00000 0.00000
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44 14F-2 0.09982 0.00000 0.00000 0.00000 1.07489
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.47617 0.02943 0.00000
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47 2 C 1S 0.00000 0.00000 0.05206 0.02557 0.00000
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48 2S 0.00000 0.00000 -0.84481 0.73787 0.00000
|
|
49 3S 0.00000 0.00000 -1.15987 0.44641 0.00000
|
|
50 4S 0.00000 0.00000 -1.74594 10.09841 0.00000
|
|
51 5S 0.00000 0.00000 -2.45002 1.57424 0.00000
|
|
52 6PX 0.02659 0.00000 0.00000 0.00000 -0.14738
|
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53 6PY 0.00000 0.02659 0.00000 0.00000 0.00000
|
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54 6PZ 0.00000 0.00000 -0.24285 -0.16523 0.00000
|
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55 7PX -1.19994 0.00000 0.00000 0.00000 -2.31669
|
|
56 7PY 0.00000 -1.19994 0.00000 0.00000 0.00000
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57 7PZ 0.00000 0.00000 2.18370 -2.48448 0.00000
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|
58 8PX -1.62537 0.00000 0.00000 0.00000 1.05147
|
|
59 8PY 0.00000 -1.62537 0.00000 0.00000 0.00000
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|
60 8PZ 0.00000 0.00000 5.43262 -0.38965 0.00000
|
|
61 9PX 0.00176 0.00000 0.00000 0.00000 -0.25589
|
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62 9PY 0.00000 0.00176 0.00000 0.00000 0.00000
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63 9PZ 0.00000 0.00000 -0.04708 0.02527 0.00000
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64 10D 0 0.00000 0.00000 0.09072 -0.18426 0.00000
|
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65 10D+1 -0.29635 0.00000 0.00000 0.00000 0.31055
|
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66 10D-1 0.00000 -0.29635 0.00000 0.00000 0.00000
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67 10D+2 0.00000 -0.25446 0.00000 0.00000 0.00000
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68 10D-2 -0.25446 0.00000 0.00000 0.00000 -0.03615
|
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69 11D 0 0.00000 0.00000 -1.11385 1.20771 0.00000
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|
70 11D+1 -0.77547 0.00000 0.00000 0.00000 -1.09741
|
|
71 11D-1 0.00000 -0.77547 0.00000 0.00000 0.00000
|
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72 11D+2 0.00000 -3.14002 0.00000 0.00000 0.00000
|
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73 11D-2 -3.14002 0.00000 0.00000 0.00000 2.69636
|
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74 12D 0 0.00000 0.00000 0.59609 0.30140 0.00000
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75 12D+1 -0.05868 0.00000 0.00000 0.00000 0.95799
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76 12D-1 0.00000 -0.05868 0.00000 0.00000 0.00000
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77 12D+2 0.00000 -1.20239 0.00000 0.00000 0.00000
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78 12D-2 -1.20239 0.00000 0.00000 0.00000 0.98109
|
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79 13F 0 0.00000 0.00000 0.26404 -0.14947 0.00000
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80 13F+1 0.71619 0.00000 0.00000 0.00000 -0.57943
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81 13F-1 0.00000 0.71619 0.00000 0.00000 0.00000
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82 13F+2 0.00000 -0.16101 0.00000 0.00000 0.00000
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83 13F-2 -0.16101 0.00000 0.00000 0.00000 -0.58564
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84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 13F-3 0.00000 0.00000 0.64763 -0.78579 0.00000
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|
86 14F 0 0.00000 0.00000 -0.95423 0.81270 0.00000
|
|
87 14F+1 0.40198 0.00000 0.00000 0.00000 -0.49762
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|
88 14F-1 0.00000 0.40198 0.00000 0.00000 0.00000
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89 14F+2 0.00000 0.09982 0.00000 0.00000 0.00000
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90 14F-2 0.09982 0.00000 0.00000 0.00000 -1.07489
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.47617 -0.02943 0.00000
|
|
93 3 H 1S 0.00000 0.01507 0.46149 0.71967 0.00000
|
|
94 2S 0.00000 2.84204 -1.09762 -2.65176 0.00000
|
|
95 3S 0.00000 3.16447 -2.82667 -2.60434 0.00000
|
|
96 4S 0.00000 0.02633 -0.14580 -0.13501 0.00000
|
|
97 5PX 0.06055 0.00000 0.00000 0.00000 -0.12189
|
|
98 5PY 0.00000 0.00579 -0.17857 -0.27178 0.00000
|
|
99 5PZ 0.00000 -0.23247 -0.11664 -0.28351 0.00000
|
|
100 6PX -1.42246 0.00000 0.00000 0.00000 -1.60713
|
|
101 6PY 0.00000 -0.48437 1.09248 1.60535 0.00000
|
|
102 6PZ 0.00000 -1.64391 -0.79668 0.12361 0.00000
|
|
103 7PX -0.74304 0.00000 0.00000 0.00000 -0.78943
|
|
104 7PY 0.00000 -0.58192 0.56137 0.66962 0.00000
|
|
105 7PZ 0.00000 -0.37310 0.08108 0.25685 0.00000
|
|
106 8D 0 0.00000 0.51205 0.49470 0.32449 0.00000
|
|
107 8D+1 0.04996 0.00000 0.00000 0.00000 0.06094
|
|
108 8D-1 0.00000 0.65883 0.14191 -0.04062 0.00000
|
|
109 8D+2 0.00000 0.14401 0.30872 0.32451 0.00000
|
|
110 8D-2 0.51671 0.00000 0.00000 0.00000 0.68666
|
|
111 9D 0 0.00000 0.08982 0.14735 0.10472 0.00000
|
|
112 9D+1 0.09479 0.00000 0.00000 0.00000 0.02541
|
|
113 9D-1 0.00000 0.13182 0.07061 -0.04348 0.00000
|
|
114 9D+2 0.00000 -0.02687 -0.02581 0.14535 0.00000
|
|
115 9D-2 0.39493 0.00000 0.00000 0.00000 0.35223
|
|
116 4 H 1S -0.01305 -0.00754 0.46149 0.71967 -0.78347
|
|
117 2S -2.46128 -1.42102 -1.09762 -2.65176 -0.58262
|
|
118 3S -2.74051 -1.58224 -2.82667 -2.60434 1.01762
|
|
119 4S -0.02280 -0.01316 -0.14580 -0.13501 0.31965
|
|
120 5PX 0.01948 -0.02371 0.15465 0.23537 -0.33472
|
|
121 5PY -0.02371 0.04686 0.08929 0.13589 -0.12288
|
|
122 5PZ 0.20132 0.11623 -0.11664 -0.28351 0.19105
|
|
123 6PX -0.71889 0.40620 -0.94612 -1.39027 0.63284
|
|
124 6PY 0.40620 -1.18793 -0.54624 -0.80267 1.29325
|
|
125 6PZ 1.42367 0.82195 -0.79668 0.12361 -0.40110
|
|
126 7PX -0.62220 0.06977 -0.48616 -0.57990 0.42682
|
|
127 7PY 0.06977 -0.70276 -0.28069 -0.33481 0.70220
|
|
128 7PZ 0.32312 0.18655 0.08108 0.25685 0.13273
|
|
129 8D 0 -0.44345 -0.25603 0.49470 0.32449 -0.19031
|
|
130 8D+1 0.50661 0.26365 -0.12290 0.03518 -0.07925
|
|
131 8D-1 0.26365 0.20217 -0.07096 0.02031 -0.08094
|
|
132 8D+2 -0.16139 0.42354 -0.15436 -0.16226 -0.12377
|
|
133 8D-2 0.23718 -0.16139 -0.26736 -0.28104 0.47229
|
|
134 9D 0 -0.07778 -0.04491 0.14735 0.10472 -0.08131
|
|
135 9D+1 0.12256 0.01604 -0.06115 0.03765 -0.20969
|
|
136 9D-1 0.01604 0.10404 -0.03530 0.02174 -0.13574
|
|
137 9D+2 -0.18264 0.28948 0.01290 -0.07268 -0.01032
|
|
138 9D-2 0.07858 -0.18264 0.02235 -0.12588 0.33435
|
|
139 5 H 1S 0.01305 -0.00754 0.46149 0.71967 0.78347
|
|
140 2S 2.46128 -1.42102 -1.09762 -2.65176 0.58262
|
|
141 3S 2.74051 -1.58224 -2.82667 -2.60434 -1.01762
|
|
142 4S 0.02280 -0.01316 -0.14580 -0.13501 -0.31965
|
|
143 5PX 0.01948 0.02371 -0.15465 -0.23537 -0.33472
|
|
144 5PY 0.02371 0.04686 0.08929 0.13589 0.12288
|
|
145 5PZ -0.20132 0.11623 -0.11664 -0.28351 -0.19105
|
|
146 6PX -0.71889 -0.40620 0.94612 1.39027 0.63284
|
|
147 6PY -0.40620 -1.18793 -0.54624 -0.80267 -1.29325
|
|
148 6PZ -1.42367 0.82195 -0.79668 0.12361 0.40110
|
|
149 7PX -0.62220 -0.06977 0.48616 0.57990 0.42682
|
|
150 7PY -0.06977 -0.70276 -0.28069 -0.33481 -0.70220
|
|
151 7PZ -0.32312 0.18655 0.08108 0.25685 -0.13273
|
|
152 8D 0 0.44345 -0.25603 0.49470 0.32449 0.19031
|
|
153 8D+1 0.50661 -0.26365 0.12290 -0.03518 -0.07925
|
|
154 8D-1 -0.26365 0.20217 -0.07096 0.02031 0.08094
|
|
155 8D+2 0.16139 0.42354 -0.15436 -0.16226 0.12377
|
|
156 8D-2 0.23718 0.16139 0.26736 0.28104 0.47229
|
|
157 9D 0 0.07778 -0.04491 0.14735 0.10472 0.08131
|
|
158 9D+1 0.12256 -0.01604 0.06115 -0.03765 -0.20969
|
|
159 9D-1 -0.01604 0.10404 -0.03530 0.02174 0.13574
|
|
160 9D+2 0.18264 0.28948 0.01290 -0.07268 0.01032
|
|
161 9D-2 0.07858 0.18264 -0.02235 0.12588 0.33435
|
|
162 6 H 1S 0.00000 -0.01507 -0.46149 0.71967 0.00000
|
|
163 2S 0.00000 -2.84204 1.09762 -2.65176 0.00000
|
|
164 3S 0.00000 -3.16447 2.82667 -2.60434 0.00000
|
|
165 4S 0.00000 -0.02633 0.14580 -0.13501 0.00000
|
|
166 5PX 0.06055 0.00000 0.00000 0.00000 0.12189
|
|
167 5PY 0.00000 0.00579 -0.17857 0.27178 0.00000
|
|
168 5PZ 0.00000 -0.23247 -0.11664 0.28351 0.00000
|
|
169 6PX -1.42246 0.00000 0.00000 0.00000 1.60713
|
|
170 6PY 0.00000 -0.48437 1.09248 -1.60535 0.00000
|
|
171 6PZ 0.00000 -1.64391 -0.79668 -0.12361 0.00000
|
|
172 7PX -0.74304 0.00000 0.00000 0.00000 0.78943
|
|
173 7PY 0.00000 -0.58192 0.56137 -0.66962 0.00000
|
|
174 7PZ 0.00000 -0.37310 0.08108 -0.25685 0.00000
|
|
175 8D 0 0.00000 -0.51205 -0.49470 0.32449 0.00000
|
|
176 8D+1 -0.04996 0.00000 0.00000 0.00000 0.06094
|
|
177 8D-1 0.00000 -0.65883 -0.14191 -0.04062 0.00000
|
|
178 8D+2 0.00000 -0.14401 -0.30872 0.32451 0.00000
|
|
179 8D-2 -0.51671 0.00000 0.00000 0.00000 0.68666
|
|
180 9D 0 0.00000 -0.08982 -0.14735 0.10472 0.00000
|
|
181 9D+1 -0.09479 0.00000 0.00000 0.00000 0.02541
|
|
182 9D-1 0.00000 -0.13182 -0.07061 -0.04348 0.00000
|
|
183 9D+2 0.00000 0.02687 0.02581 0.14535 0.00000
|
|
184 9D-2 -0.39493 0.00000 0.00000 0.00000 0.35223
|
|
185 7 H 1S -0.01305 0.00754 -0.46149 0.71967 0.78347
|
|
186 2S -2.46128 1.42102 1.09762 -2.65176 0.58262
|
|
187 3S -2.74051 1.58224 2.82667 -2.60434 -1.01762
|
|
188 4S -0.02280 0.01316 0.14580 -0.13501 -0.31965
|
|
189 5PX 0.01948 0.02371 -0.15465 0.23537 0.33472
|
|
190 5PY 0.02371 0.04686 0.08929 -0.13589 -0.12288
|
|
191 5PZ -0.20132 0.11623 -0.11664 0.28351 0.19105
|
|
192 6PX -0.71889 -0.40620 0.94612 -1.39027 -0.63284
|
|
193 6PY -0.40620 -1.18793 -0.54624 0.80267 1.29325
|
|
194 6PZ -1.42367 0.82195 -0.79668 -0.12361 -0.40110
|
|
195 7PX -0.62220 -0.06977 0.48616 -0.57990 -0.42682
|
|
196 7PY -0.06977 -0.70276 -0.28069 0.33481 0.70220
|
|
197 7PZ -0.32312 0.18655 0.08108 -0.25685 0.13273
|
|
198 8D 0 -0.44345 0.25603 -0.49470 0.32449 0.19031
|
|
199 8D+1 -0.50661 0.26365 -0.12290 -0.03518 -0.07925
|
|
200 8D-1 0.26365 -0.20217 0.07096 0.02031 0.08094
|
|
201 8D+2 -0.16139 -0.42354 0.15436 -0.16226 0.12377
|
|
202 8D-2 -0.23718 -0.16139 -0.26736 0.28104 0.47229
|
|
203 9D 0 -0.07778 0.04491 -0.14735 0.10472 0.08131
|
|
204 9D+1 -0.12256 0.01604 -0.06115 -0.03765 -0.20969
|
|
205 9D-1 0.01604 -0.10404 0.03530 0.02174 0.13574
|
|
206 9D+2 -0.18264 -0.28948 -0.01290 -0.07268 0.01032
|
|
207 9D-2 -0.07858 -0.18264 0.02235 0.12588 0.33435
|
|
208 8 H 1S 0.01305 0.00754 -0.46149 0.71967 -0.78347
|
|
209 2S 2.46128 1.42102 1.09762 -2.65176 -0.58262
|
|
210 3S 2.74051 1.58224 2.82667 -2.60434 1.01762
|
|
211 4S 0.02280 0.01316 0.14580 -0.13501 0.31965
|
|
212 5PX 0.01948 -0.02371 0.15465 -0.23537 0.33472
|
|
213 5PY -0.02371 0.04686 0.08929 -0.13589 0.12288
|
|
214 5PZ 0.20132 0.11623 -0.11664 0.28351 -0.19105
|
|
215 6PX -0.71889 0.40620 -0.94612 1.39027 -0.63284
|
|
216 6PY 0.40620 -1.18793 -0.54624 0.80267 -1.29325
|
|
217 6PZ 1.42367 0.82195 -0.79668 -0.12361 0.40110
|
|
218 7PX -0.62220 0.06977 -0.48616 0.57990 -0.42682
|
|
219 7PY 0.06977 -0.70276 -0.28069 0.33481 -0.70220
|
|
220 7PZ 0.32312 0.18655 0.08108 -0.25685 -0.13273
|
|
221 8D 0 0.44345 0.25603 -0.49470 0.32449 -0.19031
|
|
222 8D+1 -0.50661 -0.26365 0.12290 0.03518 -0.07925
|
|
223 8D-1 -0.26365 -0.20217 0.07096 0.02031 -0.08094
|
|
224 8D+2 0.16139 -0.42354 0.15436 -0.16226 -0.12377
|
|
225 8D-2 -0.23718 0.16139 0.26736 -0.28104 0.47229
|
|
226 9D 0 0.07778 0.04491 -0.14735 0.10472 -0.08131
|
|
227 9D+1 -0.12256 -0.01604 0.06115 0.03765 -0.20969
|
|
228 9D-1 -0.01604 -0.10404 0.03530 0.02174 -0.13574
|
|
229 9D+2 0.18264 -0.28948 -0.01290 -0.07268 -0.01032
|
|
230 9D-2 -0.07858 0.18264 -0.02235 -0.12588 0.33435
|
|
221 222 223 224 225
|
|
(EG)--V (EU)--V (EU)--V (A2U)--V (EU)--V
|
|
Eigenvalues -- 6.16616 6.24414 6.24414 6.24723 6.68268
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.03903 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.49650 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.26133 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 21.10222 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 -0.21624 0.00000
|
|
6 6PX 0.00000 0.23504 0.00000 0.00000 -0.20796
|
|
7 6PY 0.14738 0.00000 -0.23504 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.55780 0.00000
|
|
9 7PX 0.00000 2.78124 0.00000 0.00000 7.61223
|
|
10 7PY 2.31669 0.00000 -2.78124 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 7.00507 0.00000
|
|
12 8PX 0.00000 1.22348 0.00000 0.00000 6.40396
|
|
13 8PY -1.05147 0.00000 -1.22348 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.71667 0.00000
|
|
15 9PX 0.00000 -0.00167 0.00000 0.00000 0.33326
|
|
16 9PY 0.25589 0.00000 0.00167 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.31138 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 -0.86741 0.00000
|
|
19 10D+1 0.00000 0.29883 0.00000 0.00000 0.78581
|
|
20 10D-1 0.31055 0.00000 -0.29883 0.00000 0.00000
|
|
21 10D+2 -0.03615 0.00000 0.15979 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.15979 0.00000 0.00000 -0.97425
|
|
23 11D 0 0.00000 0.00000 0.00000 -6.35337 0.00000
|
|
24 11D+1 0.00000 0.37636 0.00000 0.00000 2.33539
|
|
25 11D-1 -1.09741 0.00000 -0.37636 0.00000 0.00000
|
|
26 11D+2 2.69636 0.00000 -0.88322 0.00000 0.00000
|
|
27 11D-2 0.00000 0.88322 0.00000 0.00000 -2.97693
|
|
28 12D 0 0.00000 0.00000 0.00000 -0.70533 0.00000
|
|
29 12D+1 0.00000 -0.35595 0.00000 0.00000 1.29429
|
|
30 12D-1 0.95799 0.00000 0.35595 0.00000 0.00000
|
|
31 12D+2 0.98109 0.00000 0.27318 0.00000 0.00000
|
|
32 12D-2 0.00000 -0.27318 0.00000 0.00000 -2.27249
|
|
33 13F 0 0.00000 0.00000 0.00000 0.68772 0.00000
|
|
34 13F+1 0.00000 -0.25210 0.00000 0.00000 -0.11078
|
|
35 13F-1 0.57943 0.00000 0.25210 0.00000 0.00000
|
|
36 13F+2 0.58564 0.00000 -0.85673 0.00000 0.00000
|
|
37 13F-2 0.00000 0.85673 0.00000 0.00000 -0.77383
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
39 13F-3 0.00000 0.00000 0.00000 -0.62905 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.50647 0.00000
|
|
41 14F+1 0.00000 0.41398 0.00000 0.00000 -0.06406
|
|
42 14F-1 0.49762 0.00000 -0.41398 0.00000 0.00000
|
|
43 14F+2 1.07489 0.00000 -0.61176 0.00000 0.00000
|
|
44 14F-2 0.00000 0.61176 0.00000 0.00000 0.31824
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 -1.68961 0.00000
|
|
47 2 C 1S 0.00000 0.00000 0.00000 0.03903 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 -0.49650 0.00000
|
|
49 3S 0.00000 0.00000 0.00000 -0.26133 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 -21.10222 0.00000
|
|
51 5S 0.00000 0.00000 0.00000 0.21624 0.00000
|
|
52 6PX 0.00000 0.23504 0.00000 0.00000 -0.20796
|
|
53 6PY -0.14738 0.00000 -0.23504 0.00000 0.00000
|
|
54 6PZ 0.00000 0.00000 0.00000 -0.55780 0.00000
|
|
55 7PX 0.00000 2.78124 0.00000 0.00000 7.61223
|
|
56 7PY -2.31669 0.00000 -2.78124 0.00000 0.00000
|
|
57 7PZ 0.00000 0.00000 0.00000 7.00507 0.00000
|
|
58 8PX 0.00000 1.22348 0.00000 0.00000 6.40396
|
|
59 8PY 1.05147 0.00000 -1.22348 0.00000 0.00000
|
|
60 8PZ 0.00000 0.00000 0.00000 0.71667 0.00000
|
|
61 9PX 0.00000 -0.00167 0.00000 0.00000 0.33326
|
|
62 9PY -0.25589 0.00000 0.00167 0.00000 0.00000
|
|
63 9PZ 0.00000 0.00000 0.00000 0.31138 0.00000
|
|
64 10D 0 0.00000 0.00000 0.00000 0.86741 0.00000
|
|
65 10D+1 0.00000 -0.29883 0.00000 0.00000 -0.78581
|
|
66 10D-1 0.31055 0.00000 0.29883 0.00000 0.00000
|
|
67 10D+2 -0.03615 0.00000 -0.15979 0.00000 0.00000
|
|
68 10D-2 0.00000 0.15979 0.00000 0.00000 0.97425
|
|
69 11D 0 0.00000 0.00000 0.00000 6.35337 0.00000
|
|
70 11D+1 0.00000 -0.37636 0.00000 0.00000 -2.33539
|
|
71 11D-1 -1.09741 0.00000 0.37636 0.00000 0.00000
|
|
72 11D+2 2.69636 0.00000 0.88322 0.00000 0.00000
|
|
73 11D-2 0.00000 -0.88322 0.00000 0.00000 2.97693
|
|
74 12D 0 0.00000 0.00000 0.00000 0.70533 0.00000
|
|
75 12D+1 0.00000 0.35595 0.00000 0.00000 -1.29429
|
|
76 12D-1 0.95799 0.00000 -0.35595 0.00000 0.00000
|
|
77 12D+2 0.98109 0.00000 -0.27318 0.00000 0.00000
|
|
78 12D-2 0.00000 0.27318 0.00000 0.00000 2.27249
|
|
79 13F 0 0.00000 0.00000 0.00000 0.68772 0.00000
|
|
80 13F+1 0.00000 -0.25210 0.00000 0.00000 -0.11078
|
|
81 13F-1 -0.57943 0.00000 0.25210 0.00000 0.00000
|
|
82 13F+2 -0.58564 0.00000 -0.85673 0.00000 0.00000
|
|
83 13F-2 0.00000 0.85673 0.00000 0.00000 -0.77383
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 -0.62905 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.50647 0.00000
|
|
87 14F+1 0.00000 0.41398 0.00000 0.00000 -0.06406
|
|
88 14F-1 -0.49762 0.00000 -0.41398 0.00000 0.00000
|
|
89 14F+2 -1.07489 0.00000 -0.61176 0.00000 0.00000
|
|
90 14F-2 0.00000 0.61176 0.00000 0.00000 0.31824
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 -1.68961 0.00000
|
|
93 3 H 1S 0.90468 0.00000 -0.92412 0.09234 0.00000
|
|
94 2S 0.67275 0.00000 2.37480 -6.82590 0.00000
|
|
95 3S -1.17505 0.00000 3.31586 -4.10967 0.00000
|
|
96 4S -0.36910 0.00000 0.08468 -0.16542 0.00000
|
|
97 5PX 0.00000 -0.19753 0.00000 0.00000 0.09830
|
|
98 5PY -0.40566 0.00000 0.44390 0.33257 0.00000
|
|
99 5PZ -0.22061 0.00000 -0.03165 0.08062 0.00000
|
|
100 6PX 0.00000 -1.06212 0.00000 0.00000 -0.17446
|
|
101 6PY 1.37949 0.00000 -2.27590 1.51742 0.00000
|
|
102 6PZ 0.46315 0.00000 -0.87356 2.23601 0.00000
|
|
103 7PX 0.00000 0.30537 0.00000 0.00000 0.60046
|
|
104 7PY 0.83224 0.00000 -1.13220 0.91889 0.00000
|
|
105 7PZ -0.15326 0.00000 -0.58170 1.00765 0.00000
|
|
106 8D 0 0.21975 0.00000 -0.04988 -0.15666 0.00000
|
|
107 8D+1 0.00000 0.04565 0.00000 0.00000 -0.03145
|
|
108 8D-1 -0.12598 0.00000 0.51091 -0.48575 0.00000
|
|
109 8D+2 0.40083 0.00000 -0.32079 0.24541 0.00000
|
|
110 8D-2 0.00000 0.58905 0.00000 0.00000 -0.03012
|
|
111 9D 0 0.09389 0.00000 -0.14763 -0.20886 0.00000
|
|
112 9D+1 0.00000 0.01022 0.00000 0.00000 -0.23478
|
|
113 9D-1 -0.28806 0.00000 0.23093 -0.30354 0.00000
|
|
114 9D+2 0.32839 0.00000 -0.45683 -0.07350 0.00000
|
|
115 9D-2 0.00000 0.16780 0.00000 0.00000 0.06587
|
|
116 4 H 1S -0.45234 -0.80031 0.46206 0.09234 0.02200
|
|
117 2S -0.33637 2.05664 -1.18740 -6.82590 8.02977
|
|
118 3S 0.58752 2.87162 -1.65793 -4.10967 7.70737
|
|
119 4S 0.18455 0.07333 -0.04234 -0.16542 0.34499
|
|
120 5PX -0.12288 -0.38231 0.10668 -0.28801 0.64783
|
|
121 5PY -0.19284 -0.10668 0.25913 -0.16629 0.31727
|
|
122 5PZ 0.11030 -0.02741 0.01582 0.08062 -0.23158
|
|
123 6PX 1.29325 1.44139 -1.44541 -1.31413 2.90278
|
|
124 6PY -0.86048 1.44541 0.22762 -0.75871 1.77665
|
|
125 6PZ -0.23157 -0.75652 0.43678 2.23601 -1.35854
|
|
126 7PX 0.70220 0.92549 -0.35803 -0.79578 1.53524
|
|
127 7PY -0.38401 0.35803 -0.51208 -0.45944 0.53969
|
|
128 7PZ 0.07663 -0.50377 0.29085 1.00765 -0.14208
|
|
129 8D 0 -0.10988 -0.04320 0.02494 -0.15666 -0.30280
|
|
130 8D+1 -0.08094 -0.37177 0.24100 0.42067 -0.39663
|
|
131 8D-1 0.01421 -0.24100 0.09349 0.24288 -0.21084
|
|
132 8D+2 0.61520 -0.11616 -0.52198 -0.12271 0.34673
|
|
133 8D-2 -0.12377 0.38785 0.11616 -0.21254 0.57043
|
|
134 9D 0 -0.04694 -0.12785 0.07381 -0.20886 -0.16361
|
|
135 9D+1 -0.13574 -0.17064 0.10442 0.26288 -0.18003
|
|
136 9D-1 -0.05296 -0.10442 0.05007 0.15177 0.03161
|
|
137 9D+2 0.34627 0.12515 -0.24006 0.03675 0.13600
|
|
138 9D-2 -0.01032 0.38457 -0.12515 0.06365 0.30142
|
|
139 5 H 1S -0.45234 0.80031 0.46206 0.09234 -0.02200
|
|
140 2S -0.33637 -2.05664 -1.18740 -6.82590 -8.02977
|
|
141 3S 0.58752 -2.87162 -1.65793 -4.10967 -7.70737
|
|
142 4S 0.18455 -0.07333 -0.04234 -0.16542 -0.34499
|
|
143 5PX 0.12288 -0.38231 -0.10668 0.28801 0.64783
|
|
144 5PY -0.19284 0.10668 0.25913 -0.16629 -0.31727
|
|
145 5PZ 0.11030 0.02741 0.01582 0.08062 0.23158
|
|
146 6PX -1.29325 1.44139 1.44541 1.31413 2.90278
|
|
147 6PY -0.86048 -1.44541 0.22762 -0.75871 -1.77665
|
|
148 6PZ -0.23157 0.75652 0.43678 2.23601 1.35854
|
|
149 7PX -0.70220 0.92549 0.35803 0.79578 1.53524
|
|
150 7PY -0.38401 -0.35803 -0.51208 -0.45944 -0.53969
|
|
151 7PZ 0.07663 0.50377 0.29085 1.00765 0.14208
|
|
152 8D 0 -0.10988 0.04320 0.02494 -0.15666 0.30280
|
|
153 8D+1 0.08094 -0.37177 -0.24100 -0.42067 -0.39663
|
|
154 8D-1 0.01421 0.24100 0.09349 0.24288 0.21084
|
|
155 8D+2 0.61520 0.11616 -0.52198 -0.12271 -0.34673
|
|
156 8D-2 0.12377 0.38785 -0.11616 0.21254 0.57043
|
|
157 9D 0 -0.04694 0.12785 0.07381 -0.20886 0.16361
|
|
158 9D+1 0.13574 -0.17064 -0.10442 -0.26288 -0.18003
|
|
159 9D-1 -0.05296 0.10442 0.05007 0.15177 -0.03161
|
|
160 9D+2 0.34627 -0.12515 -0.24006 0.03675 -0.13600
|
|
161 9D-2 0.01032 0.38457 0.12515 -0.06365 0.30142
|
|
162 6 H 1S 0.90468 0.00000 0.92412 -0.09234 0.00000
|
|
163 2S 0.67275 0.00000 -2.37480 6.82590 0.00000
|
|
164 3S -1.17505 0.00000 -3.31586 4.10967 0.00000
|
|
165 4S -0.36910 0.00000 -0.08468 0.16542 0.00000
|
|
166 5PX 0.00000 -0.19753 0.00000 0.00000 0.09830
|
|
167 5PY 0.40566 0.00000 0.44390 0.33257 0.00000
|
|
168 5PZ 0.22061 0.00000 -0.03165 0.08062 0.00000
|
|
169 6PX 0.00000 -1.06212 0.00000 0.00000 -0.17446
|
|
170 6PY -1.37949 0.00000 -2.27590 1.51742 0.00000
|
|
171 6PZ -0.46315 0.00000 -0.87356 2.23601 0.00000
|
|
172 7PX 0.00000 0.30537 0.00000 0.00000 0.60046
|
|
173 7PY -0.83224 0.00000 -1.13220 0.91889 0.00000
|
|
174 7PZ 0.15326 0.00000 -0.58170 1.00765 0.00000
|
|
175 8D 0 0.21975 0.00000 0.04988 0.15666 0.00000
|
|
176 8D+1 0.00000 -0.04565 0.00000 0.00000 0.03145
|
|
177 8D-1 -0.12598 0.00000 -0.51091 0.48575 0.00000
|
|
178 8D+2 0.40083 0.00000 0.32079 -0.24541 0.00000
|
|
179 8D-2 0.00000 -0.58905 0.00000 0.00000 0.03012
|
|
180 9D 0 0.09389 0.00000 0.14763 0.20886 0.00000
|
|
181 9D+1 0.00000 -0.01022 0.00000 0.00000 0.23478
|
|
182 9D-1 -0.28806 0.00000 -0.23093 0.30354 0.00000
|
|
183 9D+2 0.32839 0.00000 0.45683 0.07350 0.00000
|
|
184 9D-2 0.00000 -0.16780 0.00000 0.00000 -0.06587
|
|
185 7 H 1S -0.45234 -0.80031 -0.46206 -0.09234 0.02200
|
|
186 2S -0.33637 2.05664 1.18740 6.82590 8.02977
|
|
187 3S 0.58752 2.87162 1.65793 4.10967 7.70737
|
|
188 4S 0.18455 0.07333 0.04234 0.16542 0.34499
|
|
189 5PX -0.12288 -0.38231 -0.10668 0.28801 0.64783
|
|
190 5PY 0.19284 0.10668 0.25913 -0.16629 -0.31727
|
|
191 5PZ -0.11030 0.02741 0.01582 0.08062 0.23158
|
|
192 6PX 1.29325 1.44139 1.44541 1.31413 2.90278
|
|
193 6PY 0.86048 -1.44541 0.22762 -0.75871 -1.77665
|
|
194 6PZ 0.23157 0.75652 0.43678 2.23601 1.35854
|
|
195 7PX 0.70220 0.92549 0.35803 0.79578 1.53524
|
|
196 7PY 0.38401 -0.35803 -0.51208 -0.45944 -0.53969
|
|
197 7PZ -0.07663 0.50377 0.29085 1.00765 0.14208
|
|
198 8D 0 -0.10988 -0.04320 -0.02494 0.15666 -0.30280
|
|
199 8D+1 0.08094 0.37177 0.24100 0.42067 0.39663
|
|
200 8D-1 0.01421 -0.24100 -0.09349 -0.24288 -0.21084
|
|
201 8D+2 0.61520 -0.11616 0.52198 0.12271 0.34673
|
|
202 8D-2 0.12377 -0.38785 0.11616 -0.21254 -0.57043
|
|
203 9D 0 -0.04694 -0.12785 -0.07381 0.20886 -0.16361
|
|
204 9D+1 0.13574 0.17064 0.10442 0.26288 0.18003
|
|
205 9D-1 -0.05296 -0.10442 -0.05007 -0.15177 0.03161
|
|
206 9D+2 0.34627 0.12515 0.24006 -0.03675 0.13600
|
|
207 9D-2 0.01032 -0.38457 -0.12515 0.06365 -0.30142
|
|
208 8 H 1S -0.45234 0.80031 -0.46206 -0.09234 -0.02200
|
|
209 2S -0.33637 -2.05664 1.18740 6.82590 -8.02977
|
|
210 3S 0.58752 -2.87162 1.65793 4.10967 -7.70737
|
|
211 4S 0.18455 -0.07333 0.04234 0.16542 -0.34499
|
|
212 5PX 0.12288 -0.38231 0.10668 -0.28801 0.64783
|
|
213 5PY 0.19284 -0.10668 0.25913 -0.16629 0.31727
|
|
214 5PZ -0.11030 -0.02741 0.01582 0.08062 -0.23158
|
|
215 6PX -1.29325 1.44139 -1.44541 -1.31413 2.90278
|
|
216 6PY 0.86048 1.44541 0.22762 -0.75871 1.77665
|
|
217 6PZ 0.23157 -0.75652 0.43678 2.23601 -1.35854
|
|
218 7PX -0.70220 0.92549 -0.35803 -0.79578 1.53524
|
|
219 7PY 0.38401 0.35803 -0.51208 -0.45944 0.53969
|
|
220 7PZ -0.07663 -0.50377 0.29085 1.00765 -0.14208
|
|
221 8D 0 -0.10988 0.04320 -0.02494 0.15666 0.30280
|
|
222 8D+1 -0.08094 0.37177 -0.24100 -0.42067 0.39663
|
|
223 8D-1 0.01421 0.24100 -0.09349 -0.24288 0.21084
|
|
224 8D+2 0.61520 0.11616 0.52198 0.12271 -0.34673
|
|
225 8D-2 -0.12377 -0.38785 -0.11616 0.21254 -0.57043
|
|
226 9D 0 -0.04694 0.12785 -0.07381 0.20886 0.16361
|
|
227 9D+1 -0.13574 0.17064 -0.10442 -0.26288 0.18003
|
|
228 9D-1 -0.05296 0.10442 -0.05007 -0.15177 -0.03161
|
|
229 9D+2 0.34627 -0.12515 0.24006 -0.03675 -0.13600
|
|
230 9D-2 -0.01032 -0.38457 0.12515 -0.06365 -0.30142
|
|
226 227 228 229 230
|
|
(EU)--V (EG)--V (EG)--V (A2U)--V (A1G)--V
|
|
Eigenvalues -- 6.68268 6.79698 6.79698 17.24316 17.85827
|
|
1 1 C 1S 0.00000 0.00000 0.00000 1.97090 2.03310
|
|
2 2S 0.00000 0.00000 0.00000 10.30949 10.88625
|
|
3 3S 0.00000 0.00000 0.00000 -1.58358 -1.02657
|
|
4 4S 0.00000 0.00000 0.00000 -0.38002 0.94569
|
|
5 5S 0.00000 0.00000 0.00000 -2.48687 -0.38480
|
|
6 6PX 0.00000 -0.23474 0.00000 0.00000 0.00000
|
|
7 6PY 0.20796 0.00000 0.23474 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.07122 -0.06666
|
|
9 7PX 0.00000 8.38042 0.00000 0.00000 0.00000
|
|
10 7PY -7.61223 0.00000 -8.38042 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 1.13982 0.96618
|
|
12 8PX 0.00000 9.47907 0.00000 0.00000 0.00000
|
|
13 8PY -6.40396 0.00000 -9.47907 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 2.12410 0.39156
|
|
15 9PX 0.00000 0.24396 0.00000 0.00000 0.00000
|
|
16 9PY -0.33326 0.00000 -0.24396 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.89336 0.03969
|
|
18 10D 0 0.00000 0.00000 0.00000 -0.15631 -0.12096
|
|
19 10D+1 0.00000 0.79165 0.00000 0.00000 0.00000
|
|
20 10D-1 -0.78581 0.00000 -0.79165 0.00000 0.00000
|
|
21 10D+2 0.97425 0.00000 1.03151 0.00000 0.00000
|
|
22 10D-2 0.00000 -1.03151 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 1.20888 -1.86515
|
|
24 11D+1 0.00000 2.20282 0.00000 0.00000 0.00000
|
|
25 11D-1 -2.33539 0.00000 -2.20282 0.00000 0.00000
|
|
26 11D+2 2.97693 0.00000 3.49049 0.00000 0.00000
|
|
27 11D-2 0.00000 -3.49049 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 -0.46802 -0.28544
|
|
29 12D+1 0.00000 -0.69376 0.00000 0.00000 0.00000
|
|
30 12D-1 -1.29429 0.00000 0.69376 0.00000 0.00000
|
|
31 12D+2 2.27249 0.00000 2.15774 0.00000 0.00000
|
|
32 12D-2 0.00000 -2.15774 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 -0.62480 -0.20569
|
|
34 13F+1 0.00000 -0.19932 0.00000 0.00000 0.00000
|
|
35 13F-1 0.11078 0.00000 0.19932 0.00000 0.00000
|
|
36 13F+2 0.77383 0.00000 0.65644 0.00000 0.00000
|
|
37 13F-2 0.00000 -0.65644 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 -0.43711 -0.57242
|
|
40 14F 0 0.00000 0.00000 0.00000 -0.41737 1.07588
|
|
41 14F+1 0.00000 0.15287 0.00000 0.00000 0.00000
|
|
42 14F-1 0.06406 0.00000 -0.15287 0.00000 0.00000
|
|
43 14F+2 -0.31824 0.00000 0.34357 0.00000 0.00000
|
|
44 14F-2 0.00000 -0.34357 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.78366 0.32250
|
|
47 2 C 1S 0.00000 0.00000 0.00000 -1.97090 2.03310
|
|
48 2S 0.00000 0.00000 0.00000 -10.30949 10.88625
|
|
49 3S 0.00000 0.00000 0.00000 1.58358 -1.02657
|
|
50 4S 0.00000 0.00000 0.00000 0.38002 0.94569
|
|
51 5S 0.00000 0.00000 0.00000 2.48687 -0.38480
|
|
52 6PX 0.00000 0.23474 0.00000 0.00000 0.00000
|
|
53 6PY 0.20796 0.00000 -0.23474 0.00000 0.00000
|
|
54 6PZ 0.00000 0.00000 0.00000 0.07122 0.06666
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55 7PX 0.00000 -8.38042 0.00000 0.00000 0.00000
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56 7PY -7.61223 0.00000 8.38042 0.00000 0.00000
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57 7PZ 0.00000 0.00000 0.00000 1.13982 -0.96618
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58 8PX 0.00000 -9.47907 0.00000 0.00000 0.00000
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59 8PY -6.40396 0.00000 9.47907 0.00000 0.00000
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60 8PZ 0.00000 0.00000 0.00000 2.12410 -0.39156
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61 9PX 0.00000 -0.24396 0.00000 0.00000 0.00000
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62 9PY -0.33326 0.00000 0.24396 0.00000 0.00000
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|
63 9PZ 0.00000 0.00000 0.00000 0.89336 -0.03969
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64 10D 0 0.00000 0.00000 0.00000 0.15631 -0.12096
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65 10D+1 0.00000 0.79165 0.00000 0.00000 0.00000
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66 10D-1 0.78581 0.00000 -0.79165 0.00000 0.00000
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67 10D+2 -0.97425 0.00000 1.03151 0.00000 0.00000
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68 10D-2 0.00000 -1.03151 0.00000 0.00000 0.00000
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69 11D 0 0.00000 0.00000 0.00000 -1.20888 -1.86515
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70 11D+1 0.00000 2.20282 0.00000 0.00000 0.00000
|
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71 11D-1 2.33539 0.00000 -2.20282 0.00000 0.00000
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72 11D+2 -2.97693 0.00000 3.49049 0.00000 0.00000
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73 11D-2 0.00000 -3.49049 0.00000 0.00000 0.00000
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74 12D 0 0.00000 0.00000 0.00000 0.46802 -0.28544
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75 12D+1 0.00000 -0.69376 0.00000 0.00000 0.00000
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76 12D-1 1.29429 0.00000 0.69376 0.00000 0.00000
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77 12D+2 -2.27249 0.00000 2.15774 0.00000 0.00000
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78 12D-2 0.00000 -2.15774 0.00000 0.00000 0.00000
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79 13F 0 0.00000 0.00000 0.00000 -0.62480 0.20569
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80 13F+1 0.00000 0.19932 0.00000 0.00000 0.00000
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81 13F-1 0.11078 0.00000 -0.19932 0.00000 0.00000
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82 13F+2 0.77383 0.00000 -0.65644 0.00000 0.00000
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83 13F-2 0.00000 0.65644 0.00000 0.00000 0.00000
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84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 13F-3 0.00000 0.00000 0.00000 -0.43711 0.57242
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86 14F 0 0.00000 0.00000 0.00000 -0.41737 -1.07588
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87 14F+1 0.00000 -0.15287 0.00000 0.00000 0.00000
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88 14F-1 0.06406 0.00000 0.15287 0.00000 0.00000
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89 14F+2 -0.31824 0.00000 -0.34357 0.00000 0.00000
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90 14F-2 0.00000 0.34357 0.00000 0.00000 0.00000
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91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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92 14F-3 0.00000 0.00000 0.00000 0.78366 -0.32250
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93 3 H 1S 0.02540 0.00000 -0.12174 0.00260 -0.00776
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|
94 2S 9.27198 0.00000 10.89746 -1.91977 -2.09976
|
|
95 3S 8.89971 0.00000 10.25047 -1.11741 -0.52208
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|
96 4S 0.39837 0.00000 0.33476 -0.28334 -0.01474
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97 5PX 0.00000 -0.00683 0.00000 0.00000 0.00000
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|
98 5PY -0.83101 0.00000 -0.77229 0.22732 0.22062
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|
99 5PZ -0.26740 0.00000 -0.30169 0.11344 0.07221
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|
100 6PX 0.00000 0.28941 0.00000 0.00000 0.00000
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|
101 6PY -3.92853 0.00000 -4.57302 1.93045 1.66941
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|
102 6PZ -1.56870 0.00000 -1.80789 0.03512 1.18268
|
|
103 7PX 0.00000 0.98105 0.00000 0.00000 0.00000
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|
104 7PY -1.84683 0.00000 -1.98012 0.60559 0.60031
|
|
105 7PZ -0.16406 0.00000 -1.59477 0.26015 0.35687
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|
106 8D 0 -0.34965 0.00000 -0.26034 0.20350 0.05012
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|
107 8D+1 0.00000 -0.04069 0.00000 0.00000 0.00000
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108 8D-1 0.51836 0.00000 0.65489 -0.16905 -0.30280
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|
109 8D+2 -0.77062 0.00000 -0.81910 0.32480 0.25809
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110 8D-2 0.00000 -0.06361 0.00000 0.00000 0.00000
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|
111 9D 0 -0.18892 0.00000 -0.13550 0.39946 0.01350
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112 9D+1 0.00000 -0.27680 0.00000 0.00000 0.00000
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113 9D-1 0.16178 0.00000 0.28112 -0.28185 -0.46009
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114 9D+2 -0.37994 0.00000 -0.46444 0.35777 0.40432
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115 9D-2 0.00000 -0.11480 0.00000 0.00000 0.00000
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|
116 4 H 1S -0.01270 -0.10543 0.06087 0.00260 -0.00776
|
|
117 2S -4.63599 9.43748 -5.44873 -1.91977 -2.09976
|
|
118 3S -4.44985 8.87717 -5.12523 -1.11741 -0.52208
|
|
119 4S -0.19918 0.28991 -0.16738 -0.28334 -0.01474
|
|
120 5PX -0.31727 0.57751 -0.33737 -0.19686 -0.19106
|
|
121 5PY -0.28148 0.33737 -0.18795 -0.11366 -0.11031
|
|
122 5PZ 0.13370 -0.26127 0.15084 0.11344 0.07221
|
|
123 6PX -1.77665 3.50212 -1.85486 -1.67182 -1.44575
|
|
124 6PY -0.85129 1.85486 -1.36031 -0.96523 -0.83471
|
|
125 6PZ 0.78435 -1.56568 0.90395 0.03512 1.18268
|
|
126 7PX -0.53969 1.73035 -0.43261 -0.52445 -0.51988
|
|
127 7PY -0.91206 0.43261 -1.23082 -0.30279 -0.30015
|
|
128 7PZ 0.08203 -1.38111 0.79739 0.26015 0.35687
|
|
129 8D 0 0.17482 -0.22546 0.13017 0.20350 0.05012
|
|
130 8D+1 0.21084 -0.50134 0.26596 0.14640 0.26224
|
|
131 8D-1 0.15318 -0.26596 0.19424 0.08452 0.15140
|
|
132 8D+2 -0.17007 0.38222 -0.15707 -0.16240 -0.12905
|
|
133 8D-2 -0.34673 0.59842 -0.38222 -0.28129 -0.22352
|
|
134 9D 0 0.09446 -0.11735 0.06775 0.39946 0.01350
|
|
135 9D+1 -0.03161 -0.28004 0.00187 0.24409 0.39845
|
|
136 9D-1 0.21653 -0.00187 0.27788 0.14092 0.23005
|
|
137 9D+2 -0.14439 0.25082 -0.03001 -0.17889 -0.20216
|
|
138 9D-2 -0.13600 0.31963 -0.25082 -0.30984 -0.35015
|
|
139 5 H 1S -0.01270 0.10543 0.06087 0.00260 -0.00776
|
|
140 2S -4.63599 -9.43748 -5.44873 -1.91977 -2.09976
|
|
141 3S -4.44985 -8.87717 -5.12523 -1.11741 -0.52208
|
|
142 4S -0.19918 -0.28991 -0.16738 -0.28334 -0.01474
|
|
143 5PX 0.31727 0.57751 0.33737 0.19686 0.19106
|
|
144 5PY -0.28148 -0.33737 -0.18795 -0.11366 -0.11031
|
|
145 5PZ 0.13370 0.26127 0.15084 0.11344 0.07221
|
|
146 6PX 1.77665 3.50212 1.85486 1.67182 1.44575
|
|
147 6PY -0.85129 -1.85486 -1.36031 -0.96523 -0.83471
|
|
148 6PZ 0.78435 1.56568 0.90395 0.03512 1.18268
|
|
149 7PX 0.53969 1.73035 0.43261 0.52445 0.51988
|
|
150 7PY -0.91206 -0.43261 -1.23082 -0.30279 -0.30015
|
|
151 7PZ 0.08203 1.38111 0.79739 0.26015 0.35687
|
|
152 8D 0 0.17482 0.22546 0.13017 0.20350 0.05012
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|
153 8D+1 -0.21084 -0.50134 -0.26596 -0.14640 -0.26224
|
|
154 8D-1 0.15318 0.26596 0.19424 0.08452 0.15140
|
|
155 8D+2 -0.17007 -0.38222 -0.15707 -0.16240 -0.12905
|
|
156 8D-2 0.34673 0.59842 0.38222 0.28129 0.22352
|
|
157 9D 0 0.09446 0.11735 0.06775 0.39946 0.01350
|
|
158 9D+1 0.03161 -0.28004 -0.00187 -0.24409 -0.39845
|
|
159 9D-1 0.21653 0.00187 0.27788 0.14092 0.23005
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|
160 9D+2 -0.14439 -0.25082 -0.03001 -0.17889 -0.20216
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|
161 9D-2 0.13600 0.31963 0.25082 0.30984 0.35015
|
|
162 6 H 1S -0.02540 0.00000 -0.12174 -0.00260 -0.00776
|
|
163 2S -9.27198 0.00000 10.89746 1.91977 -2.09976
|
|
164 3S -8.89971 0.00000 10.25047 1.11741 -0.52208
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|
165 4S -0.39837 0.00000 0.33476 0.28334 -0.01474
|
|
166 5PX 0.00000 0.00683 0.00000 0.00000 0.00000
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167 5PY -0.83101 0.00000 0.77229 0.22732 -0.22062
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|
168 5PZ -0.26740 0.00000 0.30169 0.11344 -0.07221
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169 6PX 0.00000 -0.28941 0.00000 0.00000 0.00000
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|
170 6PY -3.92853 0.00000 4.57302 1.93045 -1.66941
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171 6PZ -1.56870 0.00000 1.80789 0.03512 -1.18268
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172 7PX 0.00000 -0.98105 0.00000 0.00000 0.00000
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173 7PY -1.84683 0.00000 1.98012 0.60559 -0.60031
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|
174 7PZ -0.16406 0.00000 1.59477 0.26015 -0.35687
|
|
175 8D 0 0.34965 0.00000 -0.26034 -0.20350 0.05012
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176 8D+1 0.00000 -0.04069 0.00000 0.00000 0.00000
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177 8D-1 -0.51836 0.00000 0.65489 0.16905 -0.30280
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178 8D+2 0.77062 0.00000 -0.81910 -0.32480 0.25809
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179 8D-2 0.00000 -0.06361 0.00000 0.00000 0.00000
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180 9D 0 0.18892 0.00000 -0.13550 -0.39946 0.01350
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181 9D+1 0.00000 -0.27680 0.00000 0.00000 0.00000
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182 9D-1 -0.16178 0.00000 0.28112 0.28185 -0.46009
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183 9D+2 0.37994 0.00000 -0.46444 -0.35777 0.40432
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184 9D-2 0.00000 -0.11480 0.00000 0.00000 0.00000
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|
185 7 H 1S 0.01270 0.10543 0.06087 -0.00260 -0.00776
|
|
186 2S 4.63599 -9.43748 -5.44873 1.91977 -2.09976
|
|
187 3S 4.44985 -8.87717 -5.12523 1.11741 -0.52208
|
|
188 4S 0.19918 -0.28991 -0.16738 0.28334 -0.01474
|
|
189 5PX 0.31727 -0.57751 -0.33737 0.19686 -0.19106
|
|
190 5PY -0.28148 0.33737 0.18795 -0.11366 0.11031
|
|
191 5PZ 0.13370 -0.26127 -0.15084 0.11344 -0.07221
|
|
192 6PX 1.77665 -3.50212 -1.85486 1.67182 -1.44575
|
|
193 6PY -0.85129 1.85486 1.36031 -0.96523 0.83471
|
|
194 6PZ 0.78435 -1.56568 -0.90395 0.03512 -1.18268
|
|
195 7PX 0.53969 -1.73035 -0.43261 0.52445 -0.51988
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|
196 7PY -0.91206 0.43261 1.23082 -0.30279 0.30015
|
|
197 7PZ 0.08203 -1.38111 -0.79739 0.26015 -0.35687
|
|
198 8D 0 -0.17482 0.22546 0.13017 -0.20350 0.05012
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199 8D+1 0.21084 -0.50134 -0.26596 0.14640 -0.26224
|
|
200 8D-1 -0.15318 0.26596 0.19424 -0.08452 0.15140
|
|
201 8D+2 0.17007 -0.38222 -0.15707 0.16240 -0.12905
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|
202 8D-2 -0.34673 0.59842 0.38222 -0.28129 0.22352
|
|
203 9D 0 -0.09446 0.11735 0.06775 -0.39946 0.01350
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|
204 9D+1 -0.03161 -0.28004 -0.00187 0.24409 -0.39845
|
|
205 9D-1 -0.21653 0.00187 0.27788 -0.14092 0.23005
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|
206 9D+2 0.14439 -0.25082 -0.03001 0.17889 -0.20216
|
|
207 9D-2 -0.13600 0.31963 0.25082 -0.30984 0.35015
|
|
208 8 H 1S 0.01270 -0.10543 0.06087 -0.00260 -0.00776
|
|
209 2S 4.63599 9.43748 -5.44873 1.91977 -2.09976
|
|
210 3S 4.44985 8.87717 -5.12523 1.11741 -0.52208
|
|
211 4S 0.19918 0.28991 -0.16738 0.28334 -0.01474
|
|
212 5PX -0.31727 -0.57751 0.33737 -0.19686 0.19106
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|
213 5PY -0.28148 -0.33737 0.18795 -0.11366 0.11031
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214 5PZ 0.13370 0.26127 -0.15084 0.11344 -0.07221
|
|
215 6PX -1.77665 -3.50212 1.85486 -1.67182 1.44575
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216 6PY -0.85129 -1.85486 1.36031 -0.96523 0.83471
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217 6PZ 0.78435 1.56568 -0.90395 0.03512 -1.18268
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|
218 7PX -0.53969 -1.73035 0.43261 -0.52445 0.51988
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|
219 7PY -0.91206 -0.43261 1.23082 -0.30279 0.30015
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220 7PZ 0.08203 1.38111 -0.79739 0.26015 -0.35687
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221 8D 0 -0.17482 -0.22546 0.13017 -0.20350 0.05012
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222 8D+1 -0.21084 -0.50134 0.26596 -0.14640 0.26224
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223 8D-1 -0.15318 -0.26596 0.19424 -0.08452 0.15140
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224 8D+2 0.17007 0.38222 -0.15707 0.16240 -0.12905
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225 8D-2 0.34673 0.59842 -0.38222 0.28129 -0.22352
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226 9D 0 -0.09446 -0.11735 0.06775 -0.39946 0.01350
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227 9D+1 0.03161 -0.28004 0.00187 -0.24409 0.39845
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228 9D-1 -0.21653 -0.00187 0.27788 -0.14092 0.23005
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|
229 9D+2 0.14439 0.25082 -0.03001 0.17889 -0.20216
|
|
230 9D-2 0.13600 0.31963 -0.25082 0.30984 -0.35015
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|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.98954
|
|
2 2S -0.08256 0.19415
|
|
3 3S 0.02476 0.04059 0.01033
|
|
4 4S -0.03044 0.06885 0.01427 0.05314
|
|
5 5S 0.00447 -0.01413 -0.00302 -0.00428 0.00169
|
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6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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8 6PZ -0.00048 0.00064 0.00002 0.03887 0.00066
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9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
11 7PZ -0.00178 0.00217 0.00029 0.05052 0.00074
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|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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14 8PZ -0.00138 0.00540 0.00109 0.03321 0.00036
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15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ -0.00059 0.00282 0.00061 0.00369 -0.00027
|
|
18 10D 0 -0.00011 0.00010 0.00003 -0.00292 0.00000
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19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
23 11D 0 0.00000 0.00093 0.00023 -0.00773 -0.00013
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|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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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 12D 0 -0.00018 -0.00060 -0.00014 -0.00348 0.00003
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|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.00069 -0.00332 -0.00073 -0.00035 0.00026
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34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00013 -0.00205 -0.00046 -0.00100 0.00014
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|
40 14F 0 0.00074 0.00070 0.00019 -0.00019 -0.00007
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00087 0.00110 0.00030 -0.00232 -0.00017
|
|
47 2 C 1S 0.00446 -0.01045 -0.00207 0.01226 -0.00089
|
|
48 2S -0.01045 0.02553 0.00539 -0.01683 0.00783
|
|
49 3S -0.00207 0.00539 0.00115 -0.00335 0.00174
|
|
50 4S 0.01226 -0.01683 -0.00335 0.00956 0.00686
|
|
51 5S -0.00089 0.00783 0.00174 0.00686 -0.00118
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ -0.01501 0.03891 0.00829 -0.01878 -0.00582
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ -0.01858 0.05010 0.01071 -0.02397 -0.00756
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ -0.00981 0.02785 0.00599 -0.01633 -0.00471
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ -0.00097 0.00410 0.00090 -0.00018 -0.00064
|
|
64 10D 0 -0.00148 0.00399 0.00085 -0.00094 -0.00051
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 -0.00559 0.00969 0.00198 -0.00327 -0.00126
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 -0.00160 0.00402 0.00085 -0.00113 -0.00057
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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223 8D-1 0.00001 0.00001 0.00001 -0.00001 -0.00001
|
|
224 8D+2 -0.00001 -0.00002 0.00000 0.00001 -0.00001
|
|
225 8D-2 -0.00001 -0.00003 -0.00002 0.00001 0.00001
|
|
226 9D 0 -0.00001 -0.00002 -0.00001 0.00003 0.00001
|
|
227 9D+1 -0.00001 -0.00004 -0.00003 0.00001 0.00000
|
|
228 9D-1 -0.00001 -0.00003 -0.00001 0.00001 0.00000
|
|
229 9D+2 0.00001 0.00002 0.00002 -0.00002 -0.00002
|
|
230 9D-2 0.00002 0.00005 0.00002 -0.00003 0.00000
|
|
216 217 218 219 220
|
|
216 6PY 0.00016
|
|
217 6PZ 0.00003 0.00029
|
|
218 7PX -0.00002 -0.00005 0.00079
|
|
219 7PY 0.00014 -0.00003 0.00035 0.00038
|
|
220 7PZ -0.00005 0.00001 -0.00037 -0.00021 0.00041
|
|
221 8D 0 0.00000 0.00004 -0.00003 -0.00001 0.00002
|
|
222 8D+1 -0.00001 -0.00003 -0.00005 -0.00003 0.00002
|
|
223 8D-1 0.00001 -0.00002 -0.00003 -0.00001 0.00001
|
|
224 8D+2 0.00002 -0.00001 0.00002 0.00003 -0.00002
|
|
225 8D-2 -0.00001 -0.00002 0.00006 0.00002 -0.00003
|
|
226 9D 0 0.00001 0.00006 0.00004 0.00002 -0.00002
|
|
227 9D+1 0.00000 -0.00003 0.00008 0.00004 -0.00004
|
|
228 9D-1 0.00000 -0.00002 0.00004 0.00003 -0.00002
|
|
229 9D+2 0.00002 -0.00001 -0.00006 -0.00001 0.00003
|
|
230 9D-2 -0.00002 -0.00002 -0.00008 -0.00006 0.00005
|
|
221 222 223 224 225
|
|
221 8D 0 0.00001
|
|
222 8D+1 0.00000 0.00001
|
|
223 8D-1 0.00000 0.00000 0.00000
|
|
224 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
225 8D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
226 9D 0 0.00001 -0.00001 -0.00001 0.00000 0.00000
|
|
227 9D+1 -0.00001 0.00000 0.00000 0.00000 0.00001
|
|
228 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
230 9D-2 0.00000 0.00001 0.00000 -0.00001 -0.00001
|
|
226 227 228 229 230
|
|
226 9D 0 0.00002
|
|
227 9D+1 0.00000 0.00001
|
|
228 9D-1 0.00000 0.00001 0.00000
|
|
229 9D+2 -0.00001 -0.00001 0.00000 0.00001
|
|
230 9D-2 -0.00001 -0.00001 -0.00001 0.00001 0.00002
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.98954
|
|
2 2S -0.08256 0.19415
|
|
3 3S 0.02476 0.04059 0.01033
|
|
4 4S -0.03044 0.06885 0.01427 0.05314
|
|
5 5S 0.00447 -0.01413 -0.00302 -0.00428 0.00169
|
|
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 -0.00048 0.00064 0.00002 0.03887 0.00066
|
|
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 -0.00178 0.00217 0.00029 0.05052 0.00074
|
|
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 -0.00138 0.00540 0.00109 0.03321 0.00036
|
|
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 -0.00059 0.00282 0.00061 0.00369 -0.00027
|
|
18 10D 0 -0.00011 0.00010 0.00003 -0.00292 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 0.00093 0.00023 -0.00773 -0.00013
|
|
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 12D 0 -0.00018 -0.00060 -0.00014 -0.00348 0.00003
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00069 -0.00332 -0.00073 -0.00035 0.00026
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00013 -0.00205 -0.00046 -0.00100 0.00014
|
|
40 14F 0 0.00074 0.00070 0.00019 -0.00019 -0.00007
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00087 0.00110 0.00030 -0.00232 -0.00017
|
|
47 2 C 1S 0.00446 -0.01045 -0.00207 0.01226 -0.00089
|
|
48 2S -0.01045 0.02553 0.00539 -0.01683 0.00783
|
|
49 3S -0.00207 0.00539 0.00115 -0.00335 0.00174
|
|
50 4S 0.01226 -0.01683 -0.00335 0.00956 0.00686
|
|
51 5S -0.00089 0.00783 0.00174 0.00686 -0.00118
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ -0.01501 0.03891 0.00829 -0.01878 -0.00582
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ -0.01858 0.05010 0.01071 -0.02397 -0.00756
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ -0.00981 0.02785 0.00599 -0.01633 -0.00471
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ -0.00097 0.00410 0.00090 -0.00018 -0.00064
|
|
64 10D 0 -0.00148 0.00399 0.00085 -0.00094 -0.00051
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 -0.00559 0.00969 0.00198 -0.00327 -0.00126
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 -0.00160 0.00402 0.00085 -0.00113 -0.00057
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 -0.00078 0.00119 0.00024 -0.00073 0.00002
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00009 0.00001 0.00001 -0.00003 0.00012
|
|
86 14F 0 -0.00066 -0.00044 -0.00013 0.00032 0.00003
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00152 -0.00235 -0.00048 0.00167 0.00032
|
|
93 3 H 1S -0.01417 0.03559 0.00746 0.02292 -0.00241
|
|
94 2S -0.01572 0.04453 0.00943 0.02532 -0.00308
|
|
95 3S -0.00199 0.00302 0.00060 0.00078 -0.00007
|
|
96 4S 0.00005 -0.00073 -0.00016 -0.00051 0.00010
|
|
97 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 5PY 0.00164 -0.00345 -0.00071 -0.00228 0.00023
|
|
99 5PZ 0.00068 -0.00140 -0.00029 -0.00012 0.00012
|
|
100 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 6PY 0.00062 -0.00102 -0.00020 -0.00091 0.00006
|
|
102 6PZ 0.00051 -0.00151 -0.00033 0.00227 0.00018
|
|
103 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 7PY -0.00101 0.00357 0.00077 0.00276 -0.00022
|
|
105 7PZ -0.00038 0.00170 0.00037 0.00104 -0.00016
|
|
106 8D 0 0.00008 0.00000 0.00001 -0.00041 -0.00001
|
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 8D-1 -0.00040 0.00055 0.00011 -0.00003 -0.00005
|
|
109 8D+2 0.00040 -0.00051 -0.00010 -0.00045 0.00003
|
|
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D 0 -0.00022 0.00089 0.00019 -0.00015 -0.00007
|
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 9D-1 0.00025 -0.00106 -0.00023 -0.00084 0.00006
|
|
114 9D+2 -0.00055 0.00189 0.00041 0.00067 -0.00013
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S -0.01417 0.03559 0.00746 0.02292 -0.00241
|
|
117 2S -0.01572 0.04453 0.00943 0.02532 -0.00308
|
|
118 3S -0.00199 0.00302 0.00060 0.00078 -0.00007
|
|
119 4S 0.00005 -0.00073 -0.00016 -0.00051 0.00010
|
|
120 5PX -0.00142 0.00299 0.00062 0.00197 -0.00020
|
|
121 5PY -0.00082 0.00173 0.00036 0.00114 -0.00012
|
|
122 5PZ 0.00068 -0.00140 -0.00029 -0.00012 0.00012
|
|
123 6PX -0.00053 0.00089 0.00018 0.00079 -0.00005
|
|
124 6PY -0.00031 0.00051 0.00010 0.00045 -0.00003
|
|
125 6PZ 0.00051 -0.00151 -0.00033 0.00227 0.00018
|
|
126 7PX 0.00087 -0.00310 -0.00066 -0.00239 0.00019
|
|
127 7PY 0.00051 -0.00179 -0.00038 -0.00138 0.00011
|
|
128 7PZ -0.00038 0.00170 0.00037 0.00104 -0.00016
|
|
129 8D 0 0.00008 0.00000 0.00001 -0.00041 -0.00001
|
|
130 8D+1 0.00034 -0.00047 -0.00009 0.00002 0.00004
|
|
131 8D-1 0.00020 -0.00027 -0.00005 0.00001 0.00002
|
|
132 8D+2 -0.00020 0.00025 0.00005 0.00023 -0.00001
|
|
133 8D-2 -0.00035 0.00044 0.00008 0.00039 -0.00003
|
|
134 9D 0 -0.00022 0.00089 0.00019 -0.00015 -0.00007
|
|
135 9D+1 -0.00021 0.00092 0.00020 0.00073 -0.00005
|
|
136 9D-1 -0.00012 0.00053 0.00011 0.00042 -0.00003
|
|
137 9D+2 0.00028 -0.00095 -0.00020 -0.00033 0.00006
|
|
138 9D-2 0.00048 -0.00164 -0.00035 -0.00058 0.00011
|
|
139 5 H 1S -0.01417 0.03559 0.00746 0.02292 -0.00241
|
|
140 2S -0.01572 0.04453 0.00943 0.02532 -0.00308
|
|
141 3S -0.00199 0.00302 0.00060 0.00078 -0.00007
|
|
142 4S 0.00005 -0.00073 -0.00016 -0.00051 0.00010
|
|
143 5PX 0.00142 -0.00299 -0.00062 -0.00197 0.00020
|
|
144 5PY -0.00082 0.00173 0.00036 0.00114 -0.00012
|
|
145 5PZ 0.00068 -0.00140 -0.00029 -0.00012 0.00012
|
|
146 6PX 0.00053 -0.00089 -0.00018 -0.00079 0.00005
|
|
147 6PY -0.00031 0.00051 0.00010 0.00045 -0.00003
|
|
148 6PZ 0.00051 -0.00151 -0.00033 0.00227 0.00018
|
|
149 7PX -0.00087 0.00310 0.00066 0.00239 -0.00019
|
|
150 7PY 0.00051 -0.00179 -0.00038 -0.00138 0.00011
|
|
151 7PZ -0.00038 0.00170 0.00037 0.00104 -0.00016
|
|
152 8D 0 0.00008 0.00000 0.00001 -0.00041 -0.00001
|
|
153 8D+1 -0.00034 0.00047 0.00009 -0.00002 -0.00004
|
|
154 8D-1 0.00020 -0.00027 -0.00005 0.00001 0.00002
|
|
155 8D+2 -0.00020 0.00025 0.00005 0.00023 -0.00001
|
|
156 8D-2 0.00035 -0.00044 -0.00008 -0.00039 0.00003
|
|
157 9D 0 -0.00022 0.00089 0.00019 -0.00015 -0.00007
|
|
158 9D+1 0.00021 -0.00092 -0.00020 -0.00073 0.00005
|
|
159 9D-1 -0.00012 0.00053 0.00011 0.00042 -0.00003
|
|
160 9D+2 0.00028 -0.00095 -0.00020 -0.00033 0.00006
|
|
161 9D-2 -0.00048 0.00164 0.00035 0.00058 -0.00011
|
|
162 6 H 1S 0.00214 -0.00584 -0.00125 0.00188 0.00299
|
|
163 2S 0.00046 -0.00393 -0.00089 0.00072 0.00325
|
|
164 3S -0.00230 0.00325 0.00064 0.00089 -0.00010
|
|
165 4S -0.00029 0.00103 0.00022 0.00037 -0.00013
|
|
166 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
167 5PY 0.00022 -0.00063 -0.00014 0.00020 0.00030
|
|
168 5PZ -0.00017 0.00045 0.00010 -0.00037 0.00001
|
|
169 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 6PY 0.00027 -0.00033 -0.00006 0.00022 0.00012
|
|
171 6PZ -0.00193 0.00271 0.00054 -0.00166 -0.00034
|
|
172 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 7PY -0.00039 0.00084 0.00018 -0.00052 -0.00036
|
|
174 7PZ -0.00070 0.00094 0.00018 0.00030 -0.00018
|
|
175 8D 0 -0.00028 0.00042 0.00008 -0.00020 -0.00006
|
|
176 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
177 8D-1 -0.00020 0.00027 0.00005 -0.00017 -0.00001
|
|
178 8D+2 -0.00011 0.00018 0.00004 -0.00010 -0.00006
|
|
179 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
180 9D 0 -0.00063 0.00060 0.00011 -0.00030 -0.00003
|
|
181 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 9D-1 -0.00009 0.00020 0.00004 -0.00020 -0.00010
|
|
183 9D+2 -0.00021 0.00039 0.00008 -0.00009 0.00007
|
|
184 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
185 7 H 1S 0.00214 -0.00584 -0.00125 0.00188 0.00299
|
|
186 2S 0.00046 -0.00393 -0.00089 0.00072 0.00325
|
|
187 3S -0.00230 0.00325 0.00064 0.00089 -0.00010
|
|
188 4S -0.00029 0.00103 0.00022 0.00037 -0.00013
|
|
189 5PX 0.00019 -0.00055 -0.00012 0.00018 0.00026
|
|
190 5PY -0.00011 0.00032 0.00007 -0.00010 -0.00015
|
|
191 5PZ -0.00017 0.00045 0.00010 -0.00037 0.00001
|
|
192 6PX 0.00024 -0.00028 -0.00006 0.00019 0.00010
|
|
193 6PY -0.00014 0.00016 0.00003 -0.00011 -0.00006
|
|
194 6PZ -0.00193 0.00271 0.00054 -0.00166 -0.00034
|
|
195 7PX -0.00034 0.00073 0.00015 -0.00045 -0.00031
|
|
196 7PY 0.00019 -0.00042 -0.00009 0.00026 0.00018
|
|
197 7PZ -0.00070 0.00094 0.00018 0.00030 -0.00018
|
|
198 8D 0 -0.00028 0.00042 0.00008 -0.00020 -0.00006
|
|
199 8D+1 -0.00018 0.00023 0.00005 -0.00015 -0.00001
|
|
200 8D-1 0.00010 -0.00014 -0.00003 0.00008 0.00000
|
|
201 8D+2 0.00005 -0.00009 -0.00002 0.00005 0.00003
|
|
202 8D-2 -0.00009 0.00016 0.00003 -0.00009 -0.00005
|
|
203 9D 0 -0.00063 0.00060 0.00011 -0.00030 -0.00003
|
|
204 9D+1 -0.00008 0.00017 0.00004 -0.00017 -0.00009
|
|
205 9D-1 0.00004 -0.00010 -0.00002 0.00010 0.00005
|
|
206 9D+2 0.00011 -0.00019 -0.00004 0.00005 -0.00003
|
|
207 9D-2 -0.00019 0.00034 0.00007 -0.00008 0.00006
|
|
208 8 H 1S 0.00214 -0.00584 -0.00125 0.00188 0.00299
|
|
209 2S 0.00046 -0.00393 -0.00089 0.00072 0.00325
|
|
210 3S -0.00230 0.00325 0.00064 0.00089 -0.00010
|
|
211 4S -0.00029 0.00103 0.00022 0.00037 -0.00013
|
|
212 5PX -0.00019 0.00055 0.00012 -0.00018 -0.00026
|
|
213 5PY -0.00011 0.00032 0.00007 -0.00010 -0.00015
|
|
214 5PZ -0.00017 0.00045 0.00010 -0.00037 0.00001
|
|
215 6PX -0.00024 0.00028 0.00006 -0.00019 -0.00010
|
|
216 6PY -0.00014 0.00016 0.00003 -0.00011 -0.00006
|
|
217 6PZ -0.00193 0.00271 0.00054 -0.00166 -0.00034
|
|
218 7PX 0.00034 -0.00073 -0.00015 0.00045 0.00031
|
|
219 7PY 0.00019 -0.00042 -0.00009 0.00026 0.00018
|
|
220 7PZ -0.00070 0.00094 0.00018 0.00030 -0.00018
|
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221 8D 0 0.00001 -0.00001 0.00000 0.00004 0.00001
|
|
222 8D+1 0.00000 -0.00001 -0.00002 -0.00002 -0.00003
|
|
223 8D-1 0.00000 -0.00001 0.00000 -0.00001 -0.00003
|
|
224 8D+2 0.00001 0.00001 0.00002 -0.00001 -0.00003
|
|
225 8D-2 -0.00001 0.00002 0.00000 -0.00002 0.00003
|
|
226 9D 0 0.00001 0.00001 0.00002 0.00005 0.00004
|
|
227 9D+1 -0.00001 0.00003 0.00001 -0.00003 0.00000
|
|
228 9D-1 0.00000 0.00001 0.00001 -0.00002 -0.00001
|
|
229 9D+2 0.00001 -0.00002 0.00001 0.00000 -0.00004
|
|
230 9D-2 -0.00001 -0.00003 -0.00003 -0.00001 0.00001
|
|
196 197 198 199 200
|
|
196 7PY 0.00038
|
|
197 7PZ -0.00021 0.00041
|
|
198 8D 0 -0.00001 0.00002 0.00001
|
|
199 8D+1 0.00003 -0.00002 0.00000 0.00001
|
|
200 8D-1 -0.00001 0.00001 0.00000 0.00000 0.00000
|
|
201 8D+2 0.00003 -0.00002 0.00000 0.00000 0.00000
|
|
202 8D-2 -0.00002 0.00003 0.00000 0.00000 0.00000
|
|
203 9D 0 0.00002 -0.00002 0.00001 0.00001 -0.00001
|
|
204 9D+1 -0.00004 0.00004 0.00001 0.00000 0.00000
|
|
205 9D-1 0.00003 -0.00002 0.00000 0.00000 0.00000
|
|
206 9D+2 -0.00001 0.00003 0.00000 0.00000 0.00000
|
|
207 9D-2 0.00006 -0.00005 0.00000 0.00001 0.00000
|
|
208 8 H 1S 0.00081 0.00080 -0.00012 -0.00008 0.00018
|
|
209 2S 0.00090 0.00100 -0.00010 -0.00008 0.00021
|
|
210 3S 0.00014 -0.00015 0.00000 0.00004 -0.00006
|
|
211 4S 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
212 5PX -0.00010 0.00000 0.00001 0.00000 -0.00001
|
|
213 5PY 0.00004 -0.00007 0.00001 0.00001 -0.00001
|
|
214 5PZ 0.00000 0.00004 0.00001 0.00000 0.00000
|
|
215 6PX -0.00012 0.00016 0.00001 -0.00001 0.00001
|
|
216 6PY 0.00021 -0.00012 0.00000 0.00002 0.00000
|
|
217 6PZ -0.00006 0.00004 0.00004 0.00002 -0.00001
|
|
218 7PX -0.00004 0.00023 -0.00001 -0.00003 0.00003
|
|
219 7PY 0.00021 -0.00013 -0.00001 0.00000 0.00001
|
|
220 7PZ -0.00013 -0.00017 0.00000 0.00001 -0.00001
|
|
221 8D 0 -0.00001 0.00000 0.00001 0.00000 0.00000
|
|
222 8D+1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
223 8D-1 0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
224 8D+2 0.00004 -0.00002 0.00000 0.00000 0.00000
|
|
225 8D-2 -0.00001 0.00002 0.00000 0.00000 0.00000
|
|
226 9D 0 0.00000 0.00001 0.00001 0.00000 0.00000
|
|
227 9D+1 0.00002 0.00000 -0.00001 0.00000 0.00000
|
|
228 9D-1 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
229 9D+2 0.00002 -0.00003 0.00000 0.00000 0.00000
|
|
230 9D-2 -0.00004 0.00001 0.00000 0.00000 0.00000
|
|
201 202 203 204 205
|
|
201 8D+2 0.00000
|
|
202 8D-2 0.00000 0.00001
|
|
203 9D 0 0.00000 0.00000 0.00002
|
|
204 9D+1 0.00000 0.00001 0.00000 0.00001
|
|
205 9D-1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
206 9D+2 0.00000 0.00001 -0.00001 0.00001 0.00000
|
|
207 9D-2 0.00001 -0.00001 0.00001 -0.00001 0.00001
|
|
208 8 H 1S 0.00027 0.00009 -0.00016 -0.00013 0.00016
|
|
209 2S 0.00032 0.00014 -0.00014 -0.00013 0.00017
|
|
210 3S -0.00004 -0.00007 0.00006 -0.00006 0.00001
|
|
211 4S -0.00001 0.00000 0.00001 0.00000 0.00000
|
|
212 5PX -0.00002 0.00000 0.00001 0.00002 -0.00002
|
|
213 5PY 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
214 5PZ 0.00001 0.00001 0.00001 0.00001 0.00000
|
|
215 6PX -0.00001 0.00002 -0.00001 0.00003 -0.00001
|
|
216 6PY 0.00002 0.00000 0.00002 -0.00001 0.00001
|
|
217 6PZ -0.00001 0.00002 0.00005 0.00003 -0.00002
|
|
218 7PX 0.00003 0.00003 -0.00004 0.00000 0.00001
|
|
219 7PY 0.00004 0.00001 0.00000 -0.00002 0.00002
|
|
220 7PZ -0.00002 -0.00002 0.00001 0.00000 0.00000
|
|
221 8D 0 0.00000 0.00000 0.00001 0.00001 0.00000
|
|
222 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
223 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 9D 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
227 9D+1 0.00000 0.00000 0.00000 -0.00001 0.00001
|
|
228 9D-1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
229 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 9D-2 -0.00001 0.00000 -0.00001 0.00001 -0.00001
|
|
206 207 208 209 210
|
|
206 9D+2 0.00001
|
|
207 9D-2 -0.00001 0.00002
|
|
208 8 H 1S 0.00022 0.00027 0.03782
|
|
209 2S 0.00026 0.00034 0.04543 0.05489
|
|
210 3S -0.00010 0.00004 -0.00592 -0.00728 0.00217
|
|
211 4S -0.00001 0.00000 -0.00093 -0.00113 0.00025
|
|
212 5PX -0.00001 -0.00003 -0.00254 -0.00302 0.00036
|
|
213 5PY -0.00001 0.00000 -0.00146 -0.00175 0.00021
|
|
214 5PZ 0.00001 0.00001 0.00120 0.00152 -0.00025
|
|
215 6PX 0.00002 -0.00003 0.00054 0.00071 -0.00015
|
|
216 6PY 0.00001 0.00003 0.00031 0.00041 -0.00009
|
|
217 6PZ 0.00000 0.00001 -0.00044 -0.00022 -0.00004
|
|
218 7PX 0.00004 0.00001 0.00515 0.00621 -0.00103
|
|
219 7PY 0.00002 0.00004 0.00298 0.00358 -0.00059
|
|
220 7PZ -0.00003 -0.00001 -0.00302 -0.00363 0.00027
|
|
221 8D 0 0.00000 0.00000 -0.00020 -0.00021 0.00001
|
|
222 8D+1 0.00000 0.00000 -0.00033 -0.00043 0.00008
|
|
223 8D-1 0.00000 0.00000 -0.00019 -0.00025 0.00004
|
|
224 8D+2 0.00000 0.00001 0.00023 0.00027 -0.00003
|
|
225 8D-2 0.00000 0.00000 0.00040 0.00047 -0.00005
|
|
226 9D 0 0.00000 0.00001 0.00031 0.00043 -0.00006
|
|
227 9D+1 0.00000 0.00001 0.00060 0.00070 -0.00006
|
|
228 9D-1 0.00000 0.00001 0.00035 0.00040 -0.00003
|
|
229 9D+2 0.00000 0.00000 -0.00039 -0.00048 0.00004
|
|
230 9D-2 0.00000 -0.00002 -0.00067 -0.00083 0.00006
|
|
211 212 213 214 215
|
|
211 4S 0.00004
|
|
212 5PX 0.00006 0.00018
|
|
213 5PY 0.00004 0.00009 0.00008
|
|
214 5PZ -0.00003 -0.00007 -0.00004 0.00006
|
|
215 6PX -0.00001 -0.00001 -0.00004 0.00003 0.00009
|
|
216 6PY 0.00000 -0.00004 0.00004 0.00002 -0.00006
|
|
217 6PZ 0.00001 0.00005 0.00003 0.00006 0.00005
|
|
218 7PX -0.00014 -0.00033 -0.00022 0.00017 0.00012
|
|
219 7PY -0.00008 -0.00022 -0.00007 0.00010 -0.00002
|
|
220 7PZ 0.00004 0.00019 0.00011 -0.00009 -0.00009
|
|
221 8D 0 0.00000 0.00002 0.00001 0.00000 0.00000
|
|
222 8D+1 0.00001 0.00002 0.00001 -0.00002 -0.00001
|
|
223 8D-1 0.00001 0.00001 0.00001 -0.00001 -0.00001
|
|
224 8D+2 -0.00001 -0.00002 0.00000 0.00001 -0.00001
|
|
225 8D-2 -0.00001 -0.00003 -0.00002 0.00001 0.00001
|
|
226 9D 0 -0.00001 -0.00002 -0.00001 0.00003 0.00001
|
|
227 9D+1 -0.00001 -0.00004 -0.00003 0.00001 0.00000
|
|
228 9D-1 -0.00001 -0.00003 -0.00001 0.00001 0.00000
|
|
229 9D+2 0.00001 0.00002 0.00002 -0.00002 -0.00002
|
|
230 9D-2 0.00002 0.00005 0.00002 -0.00003 0.00000
|
|
216 217 218 219 220
|
|
216 6PY 0.00016
|
|
217 6PZ 0.00003 0.00029
|
|
218 7PX -0.00002 -0.00005 0.00079
|
|
219 7PY 0.00014 -0.00003 0.00035 0.00038
|
|
220 7PZ -0.00005 0.00001 -0.00037 -0.00021 0.00041
|
|
221 8D 0 0.00000 0.00004 -0.00003 -0.00001 0.00002
|
|
222 8D+1 -0.00001 -0.00003 -0.00005 -0.00003 0.00002
|
|
223 8D-1 0.00001 -0.00002 -0.00003 -0.00001 0.00001
|
|
224 8D+2 0.00002 -0.00001 0.00002 0.00003 -0.00002
|
|
225 8D-2 -0.00001 -0.00002 0.00006 0.00002 -0.00003
|
|
226 9D 0 0.00001 0.00006 0.00004 0.00002 -0.00002
|
|
227 9D+1 0.00000 -0.00003 0.00008 0.00004 -0.00004
|
|
228 9D-1 0.00000 -0.00002 0.00004 0.00003 -0.00002
|
|
229 9D+2 0.00002 -0.00001 -0.00006 -0.00001 0.00003
|
|
230 9D-2 -0.00002 -0.00002 -0.00008 -0.00006 0.00005
|
|
221 222 223 224 225
|
|
221 8D 0 0.00001
|
|
222 8D+1 0.00000 0.00001
|
|
223 8D-1 0.00000 0.00000 0.00000
|
|
224 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
225 8D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
226 9D 0 0.00001 -0.00001 -0.00001 0.00000 0.00000
|
|
227 9D+1 -0.00001 0.00000 0.00000 0.00000 0.00001
|
|
228 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
230 9D-2 0.00000 0.00001 0.00000 -0.00001 -0.00001
|
|
226 227 228 229 230
|
|
226 9D 0 0.00002
|
|
227 9D+1 0.00000 0.00001
|
|
228 9D-1 0.00000 0.00001 0.00000
|
|
229 9D+2 -0.00001 -0.00001 0.00000 0.00001
|
|
230 9D-2 -0.00001 -0.00001 -0.00001 0.00001 0.00002
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.97908
|
|
2 2S -0.01706 0.38830
|
|
3 3S 0.02560 0.06210 0.02067
|
|
4 4S -0.00898 0.11497 0.01529 0.10628
|
|
5 5S 0.00061 -0.01418 -0.00165 -0.00696 0.00339
|
|
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 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 C 1S 0.00000 -0.00040 0.00000 0.00127 -0.00008
|
|
48 2S -0.00040 0.01216 0.00113 -0.01286 0.00567
|
|
49 3S 0.00000 0.00113 0.00005 -0.00140 0.00067
|
|
50 4S 0.00127 -0.01286 -0.00140 0.01117 0.00849
|
|
51 5S -0.00008 0.00567 0.00067 0.00849 -0.00197
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ -0.00003 0.00801 0.00050 -0.00347 -0.00036
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ -0.00197 0.03762 0.00497 -0.01558 -0.00190
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ -0.00203 0.03211 0.00451 -0.02009 -0.00321
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ -0.00009 0.00275 0.00033 -0.00018 -0.00065
|
|
64 10D 0 -0.00001 0.00091 0.00012 -0.00008 -0.00001
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 -0.00137 0.00800 0.00153 -0.00133 -0.00009
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 -0.00032 0.00371 0.00058 -0.00085 -0.00014
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 -0.00006 0.00030 0.00008 -0.00003 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 -0.00023 -0.00029 -0.00011 0.00007 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 3 H 1S -0.00026 0.01665 0.00149 0.01196 -0.00085
|
|
94 2S -0.00238 0.04345 0.00560 0.02918 -0.00272
|
|
95 3S -0.00033 0.00331 0.00038 0.00121 -0.00011
|
|
96 4S 0.00000 -0.00047 -0.00005 -0.00060 0.00018
|
|
97 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 5PY -0.00007 0.00141 0.00023 0.00043 -0.00001
|
|
99 5PZ -0.00001 0.00022 0.00004 0.00001 0.00000
|
|
100 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 6PY -0.00018 0.00104 0.00019 0.00058 -0.00001
|
|
102 6PZ -0.00006 0.00060 0.00012 -0.00056 -0.00001
|
|
103 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 7PY 0.00020 -0.00371 -0.00054 -0.00294 0.00013
|
|
105 7PZ 0.00003 -0.00069 -0.00010 -0.00043 0.00004
|
|
106 8D 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 8D-1 -0.00004 0.00010 0.00003 0.00000 0.00000
|
|
109 8D+2 -0.00006 0.00012 0.00004 0.00003 0.00000
|
|
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D 0 0.00003 -0.00023 -0.00006 0.00002 0.00000
|
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 9D-1 0.00005 -0.00053 -0.00013 -0.00018 0.00000
|
|
114 9D+2 0.00016 -0.00120 -0.00030 -0.00019 0.00001
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S -0.00026 0.01665 0.00149 0.01196 -0.00085
|
|
117 2S -0.00238 0.04345 0.00560 0.02918 -0.00272
|
|
118 3S -0.00033 0.00331 0.00038 0.00121 -0.00011
|
|
119 4S 0.00000 -0.00047 -0.00005 -0.00060 0.00018
|
|
120 5PX -0.00005 0.00106 0.00017 0.00033 -0.00001
|
|
121 5PY -0.00002 0.00035 0.00006 0.00011 0.00000
|
|
122 5PZ -0.00001 0.00022 0.00004 0.00001 0.00000
|
|
123 6PX -0.00014 0.00078 0.00014 0.00043 -0.00001
|
|
124 6PY -0.00005 0.00026 0.00005 0.00014 0.00000
|
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215 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 6PY 0.00010 0.00000 0.00000 0.00000 0.00000
|
|
217 6PZ 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
218 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
219 7PY 0.00024 0.00000 0.00000 0.00000 0.00000
|
|
220 7PZ 0.00000 -0.00019 0.00000 0.00000 0.00000
|
|
221 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
223 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 9D-2 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
201 202 203 204 205
|
|
201 8D+2 0.00001
|
|
202 8D-2 0.00000 0.00001
|
|
203 9D 0 0.00000 0.00000 0.00003
|
|
204 9D+1 0.00000 0.00000 0.00000 0.00003
|
|
205 9D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
206 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
207 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
208 8 H 1S 0.00001 0.00000 0.00004 0.00000 0.00000
|
|
209 2S 0.00004 0.00000 0.00006 0.00000 0.00000
|
|
210 3S 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
211 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
212 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
213 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
214 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
215 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
217 6PZ 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
218 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
219 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
220 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
223 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 9D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
228 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
206 207 208 209 210
|
|
206 9D+2 0.00002
|
|
207 9D-2 0.00000 0.00004
|
|
208 8 H 1S 0.00010 0.00000 0.07563
|
|
209 2S 0.00019 0.00000 0.06417 0.10979
|
|
210 3S -0.00004 0.00000 -0.00443 -0.01149 0.00433
|
|
211 4S 0.00000 0.00000 -0.00027 -0.00084 0.00036
|
|
212 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
213 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
214 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
215 6PX -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
216 6PY 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
217 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
218 7PX 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
219 7PY 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
220 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
223 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 9D-2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
211 212 213 214 215
|
|
211 4S 0.00008
|
|
212 5PX 0.00000 0.00036
|
|
213 5PY 0.00000 0.00000 0.00015
|
|
214 5PZ 0.00000 0.00000 0.00000 0.00012
|
|
215 6PX 0.00000 -0.00001 0.00000 0.00000 0.00019
|
|
216 6PY 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
217 6PZ 0.00000 0.00000 0.00000 0.00007 0.00000
|
|
218 7PX 0.00000 -0.00012 0.00000 0.00000 0.00015
|
|
219 7PY 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
220 7PZ 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
221 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
223 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 217 218 219 220
|
|
216 6PY 0.00032
|
|
217 6PZ 0.00000 0.00058
|
|
218 7PX 0.00000 0.00000 0.00158
|
|
219 7PY 0.00017 0.00000 0.00000 0.00076
|
|
220 7PZ 0.00000 0.00002 0.00000 0.00000 0.00082
|
|
221 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
223 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 222 223 224 225
|
|
221 8D 0 0.00001
|
|
222 8D+1 0.00000 0.00001
|
|
223 8D-1 0.00000 0.00000 0.00001
|
|
224 8D+2 0.00000 0.00000 0.00000 0.00001
|
|
225 8D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
226 9D 0 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
227 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 227 228 229 230
|
|
226 9D 0 0.00003
|
|
227 9D+1 0.00000 0.00003
|
|
228 9D-1 0.00000 0.00000 0.00001
|
|
229 9D+2 0.00000 0.00000 0.00000 0.00002
|
|
230 9D-2 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.96436 0.98218 0.98218 0.00000
|
|
2 2S 0.82231 0.41115 0.41115 0.00000
|
|
3 3S 0.15676 0.07838 0.07838 0.00000
|
|
4 4S 0.30352 0.15176 0.15176 0.00000
|
|
5 5S -0.01726 -0.00863 -0.00863 0.00000
|
|
6 6PX 0.27317 0.13658 0.13658 0.00000
|
|
7 6PY 0.27317 0.13658 0.13658 0.00000
|
|
8 6PZ 0.26368 0.13184 0.13184 0.00000
|
|
9 7PX 0.56463 0.28231 0.28231 0.00000
|
|
10 7PY 0.56463 0.28231 0.28231 0.00000
|
|
11 7PZ 0.51930 0.25965 0.25965 0.00000
|
|
12 8PX 0.38504 0.19252 0.19252 0.00000
|
|
13 8PY 0.38504 0.19252 0.19252 0.00000
|
|
14 8PZ 0.22435 0.11218 0.11218 0.00000
|
|
15 9PX 0.00722 0.00361 0.00361 0.00000
|
|
16 9PY 0.00722 0.00361 0.00361 0.00000
|
|
17 9PZ 0.01060 0.00530 0.00530 0.00000
|
|
18 10D 0 0.00513 0.00257 0.00257 0.00000
|
|
19 10D+1 0.00333 0.00166 0.00166 0.00000
|
|
20 10D-1 0.00333 0.00166 0.00166 0.00000
|
|
21 10D+2 0.00365 0.00182 0.00182 0.00000
|
|
22 10D-2 0.00365 0.00182 0.00182 0.00000
|
|
23 11D 0 0.02339 0.01170 0.01170 0.00000
|
|
24 11D+1 0.02490 0.01245 0.01245 0.00000
|
|
25 11D-1 0.02490 0.01245 0.01245 0.00000
|
|
26 11D+2 0.02038 0.01019 0.01019 0.00000
|
|
27 11D-2 0.02038 0.01019 0.01019 0.00000
|
|
28 12D 0 0.00199 0.00100 0.00100 0.00000
|
|
29 12D+1 -0.01945 -0.00973 -0.00973 0.00000
|
|
30 12D-1 -0.01945 -0.00973 -0.00973 0.00000
|
|
31 12D+2 0.01402 0.00701 0.00701 0.00000
|
|
32 12D-2 0.01402 0.00701 0.00701 0.00000
|
|
33 13F 0 0.00184 0.00092 0.00092 0.00000
|
|
34 13F+1 0.00069 0.00034 0.00034 0.00000
|
|
35 13F-1 0.00069 0.00034 0.00034 0.00000
|
|
36 13F+2 0.00028 0.00014 0.00014 0.00000
|
|
37 13F-2 0.00028 0.00014 0.00014 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00097 0.00048 0.00048 0.00000
|
|
40 14F 0 -0.00025 -0.00013 -0.00013 0.00000
|
|
41 14F+1 0.00089 0.00044 0.00044 0.00000
|
|
42 14F-1 0.00089 0.00044 0.00044 0.00000
|
|
43 14F+2 0.00080 0.00040 0.00040 0.00000
|
|
44 14F-2 0.00080 0.00040 0.00040 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00175 0.00087 0.00087 0.00000
|
|
47 2 C 1S 1.96436 0.98218 0.98218 0.00000
|
|
48 2S 0.82231 0.41115 0.41115 0.00000
|
|
49 3S 0.15676 0.07838 0.07838 0.00000
|
|
50 4S 0.30352 0.15176 0.15176 0.00000
|
|
51 5S -0.01726 -0.00863 -0.00863 0.00000
|
|
52 6PX 0.27317 0.13658 0.13658 0.00000
|
|
53 6PY 0.27317 0.13658 0.13658 0.00000
|
|
54 6PZ 0.26368 0.13184 0.13184 0.00000
|
|
55 7PX 0.56463 0.28231 0.28231 0.00000
|
|
56 7PY 0.56463 0.28231 0.28231 0.00000
|
|
57 7PZ 0.51930 0.25965 0.25965 0.00000
|
|
58 8PX 0.38504 0.19252 0.19252 0.00000
|
|
59 8PY 0.38504 0.19252 0.19252 0.00000
|
|
60 8PZ 0.22435 0.11218 0.11218 0.00000
|
|
61 9PX 0.00722 0.00361 0.00361 0.00000
|
|
62 9PY 0.00722 0.00361 0.00361 0.00000
|
|
63 9PZ 0.01060 0.00530 0.00530 0.00000
|
|
64 10D 0 0.00513 0.00257 0.00257 0.00000
|
|
65 10D+1 0.00333 0.00166 0.00166 0.00000
|
|
66 10D-1 0.00333 0.00166 0.00166 0.00000
|
|
67 10D+2 0.00365 0.00182 0.00182 0.00000
|
|
68 10D-2 0.00365 0.00182 0.00182 0.00000
|
|
69 11D 0 0.02339 0.01170 0.01170 0.00000
|
|
70 11D+1 0.02490 0.01245 0.01245 0.00000
|
|
71 11D-1 0.02490 0.01245 0.01245 0.00000
|
|
72 11D+2 0.02038 0.01019 0.01019 0.00000
|
|
73 11D-2 0.02038 0.01019 0.01019 0.00000
|
|
74 12D 0 0.00199 0.00100 0.00100 0.00000
|
|
75 12D+1 -0.01945 -0.00973 -0.00973 0.00000
|
|
76 12D-1 -0.01945 -0.00973 -0.00973 0.00000
|
|
77 12D+2 0.01402 0.00701 0.00701 0.00000
|
|
78 12D-2 0.01402 0.00701 0.00701 0.00000
|
|
79 13F 0 0.00184 0.00092 0.00092 0.00000
|
|
80 13F+1 0.00069 0.00034 0.00034 0.00000
|
|
81 13F-1 0.00069 0.00034 0.00034 0.00000
|
|
82 13F+2 0.00028 0.00014 0.00014 0.00000
|
|
83 13F-2 0.00028 0.00014 0.00014 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00097 0.00048 0.00048 0.00000
|
|
86 14F 0 -0.00025 -0.00013 -0.00013 0.00000
|
|
87 14F+1 0.00089 0.00044 0.00044 0.00000
|
|
88 14F-1 0.00089 0.00044 0.00044 0.00000
|
|
89 14F+2 0.00080 0.00040 0.00040 0.00000
|
|
90 14F-2 0.00080 0.00040 0.00040 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00175 0.00087 0.00087 0.00000
|
|
93 3 H 1S 0.26859 0.13430 0.13430 0.00000
|
|
94 2S 0.41441 0.20721 0.20721 0.00000
|
|
95 3S -0.02288 -0.01144 -0.01144 0.00000
|
|
96 4S -0.00156 -0.00078 -0.00078 0.00000
|
|
97 5PX 0.00101 0.00050 0.00050 0.00000
|
|
98 5PY 0.00585 0.00293 0.00293 0.00000
|
|
99 5PZ 0.00179 0.00090 0.00090 0.00000
|
|
100 6PX 0.00941 0.00470 0.00470 0.00000
|
|
101 6PY 0.00266 0.00133 0.00133 0.00000
|
|
102 6PZ 0.01050 0.00525 0.00525 0.00000
|
|
103 7PX 0.00766 0.00383 0.00383 0.00000
|
|
104 7PY 0.00982 0.00491 0.00491 0.00000
|
|
105 7PZ 0.00545 0.00272 0.00272 0.00000
|
|
106 8D 0 0.00049 0.00024 0.00024 0.00000
|
|
107 8D+1 0.00007 0.00004 0.00004 0.00000
|
|
108 8D-1 0.00070 0.00035 0.00035 0.00000
|
|
109 8D+2 0.00045 0.00022 0.00022 0.00000
|
|
110 8D-2 0.00059 0.00030 0.00030 0.00000
|
|
111 9D 0 0.00199 0.00100 0.00100 0.00000
|
|
112 9D+1 0.00015 0.00008 0.00008 0.00000
|
|
113 9D-1 0.00106 0.00053 0.00053 0.00000
|
|
114 9D+2 -0.00110 -0.00055 -0.00055 0.00000
|
|
115 9D-2 0.00238 0.00119 0.00119 0.00000
|
|
116 4 H 1S 0.26859 0.13430 0.13430 0.00000
|
|
117 2S 0.41441 0.20721 0.20721 0.00000
|
|
118 3S -0.02288 -0.01144 -0.01144 0.00000
|
|
119 4S -0.00156 -0.00078 -0.00078 0.00000
|
|
120 5PX 0.00464 0.00232 0.00232 0.00000
|
|
121 5PY 0.00222 0.00111 0.00111 0.00000
|
|
122 5PZ 0.00179 0.00090 0.00090 0.00000
|
|
123 6PX 0.00435 0.00217 0.00217 0.00000
|
|
124 6PY 0.00772 0.00386 0.00386 0.00000
|
|
125 6PZ 0.01050 0.00525 0.00525 0.00000
|
|
126 7PX 0.00928 0.00464 0.00464 0.00000
|
|
127 7PY 0.00820 0.00410 0.00410 0.00000
|
|
128 7PZ 0.00545 0.00272 0.00272 0.00000
|
|
129 8D 0 0.00049 0.00024 0.00024 0.00000
|
|
130 8D+1 0.00055 0.00027 0.00027 0.00000
|
|
131 8D-1 0.00023 0.00012 0.00012 0.00000
|
|
132 8D+2 0.00056 0.00028 0.00028 0.00000
|
|
133 8D-2 0.00049 0.00024 0.00024 0.00000
|
|
134 9D 0 0.00199 0.00100 0.00100 0.00000
|
|
135 9D+1 0.00084 0.00042 0.00042 0.00000
|
|
136 9D-1 0.00038 0.00019 0.00019 0.00000
|
|
137 9D+2 0.00151 0.00075 0.00075 0.00000
|
|
138 9D-2 -0.00023 -0.00012 -0.00012 0.00000
|
|
139 5 H 1S 0.26859 0.13430 0.13430 0.00000
|
|
140 2S 0.41441 0.20721 0.20721 0.00000
|
|
141 3S -0.02288 -0.01144 -0.01144 0.00000
|
|
142 4S -0.00156 -0.00078 -0.00078 0.00000
|
|
143 5PX 0.00464 0.00232 0.00232 0.00000
|
|
144 5PY 0.00222 0.00111 0.00111 0.00000
|
|
145 5PZ 0.00179 0.00090 0.00090 0.00000
|
|
146 6PX 0.00435 0.00217 0.00217 0.00000
|
|
147 6PY 0.00772 0.00386 0.00386 0.00000
|
|
148 6PZ 0.01050 0.00525 0.00525 0.00000
|
|
149 7PX 0.00928 0.00464 0.00464 0.00000
|
|
150 7PY 0.00820 0.00410 0.00410 0.00000
|
|
151 7PZ 0.00545 0.00272 0.00272 0.00000
|
|
152 8D 0 0.00049 0.00024 0.00024 0.00000
|
|
153 8D+1 0.00055 0.00027 0.00027 0.00000
|
|
154 8D-1 0.00023 0.00012 0.00012 0.00000
|
|
155 8D+2 0.00056 0.00028 0.00028 0.00000
|
|
156 8D-2 0.00049 0.00024 0.00024 0.00000
|
|
157 9D 0 0.00199 0.00100 0.00100 0.00000
|
|
158 9D+1 0.00084 0.00042 0.00042 0.00000
|
|
159 9D-1 0.00038 0.00019 0.00019 0.00000
|
|
160 9D+2 0.00151 0.00075 0.00075 0.00000
|
|
161 9D-2 -0.00023 -0.00012 -0.00012 0.00000
|
|
162 6 H 1S 0.26859 0.13430 0.13430 0.00000
|
|
163 2S 0.41441 0.20721 0.20721 0.00000
|
|
164 3S -0.02288 -0.01144 -0.01144 0.00000
|
|
165 4S -0.00156 -0.00078 -0.00078 0.00000
|
|
166 5PX 0.00101 0.00050 0.00050 0.00000
|
|
167 5PY 0.00585 0.00293 0.00293 0.00000
|
|
168 5PZ 0.00179 0.00090 0.00090 0.00000
|
|
169 6PX 0.00941 0.00470 0.00470 0.00000
|
|
170 6PY 0.00266 0.00133 0.00133 0.00000
|
|
171 6PZ 0.01050 0.00525 0.00525 0.00000
|
|
172 7PX 0.00766 0.00383 0.00383 0.00000
|
|
173 7PY 0.00982 0.00491 0.00491 0.00000
|
|
174 7PZ 0.00545 0.00272 0.00272 0.00000
|
|
175 8D 0 0.00049 0.00024 0.00024 0.00000
|
|
176 8D+1 0.00007 0.00004 0.00004 0.00000
|
|
177 8D-1 0.00070 0.00035 0.00035 0.00000
|
|
178 8D+2 0.00045 0.00022 0.00022 0.00000
|
|
179 8D-2 0.00059 0.00030 0.00030 0.00000
|
|
180 9D 0 0.00199 0.00100 0.00100 0.00000
|
|
181 9D+1 0.00015 0.00008 0.00008 0.00000
|
|
182 9D-1 0.00106 0.00053 0.00053 0.00000
|
|
183 9D+2 -0.00110 -0.00055 -0.00055 0.00000
|
|
184 9D-2 0.00238 0.00119 0.00119 0.00000
|
|
185 7 H 1S 0.26859 0.13430 0.13430 0.00000
|
|
186 2S 0.41441 0.20721 0.20721 0.00000
|
|
187 3S -0.02288 -0.01144 -0.01144 0.00000
|
|
188 4S -0.00156 -0.00078 -0.00078 0.00000
|
|
189 5PX 0.00464 0.00232 0.00232 0.00000
|
|
190 5PY 0.00222 0.00111 0.00111 0.00000
|
|
191 5PZ 0.00179 0.00090 0.00090 0.00000
|
|
192 6PX 0.00435 0.00217 0.00217 0.00000
|
|
193 6PY 0.00772 0.00386 0.00386 0.00000
|
|
194 6PZ 0.01050 0.00525 0.00525 0.00000
|
|
195 7PX 0.00928 0.00464 0.00464 0.00000
|
|
196 7PY 0.00820 0.00410 0.00410 0.00000
|
|
197 7PZ 0.00545 0.00272 0.00272 0.00000
|
|
198 8D 0 0.00049 0.00024 0.00024 0.00000
|
|
199 8D+1 0.00055 0.00027 0.00027 0.00000
|
|
200 8D-1 0.00023 0.00012 0.00012 0.00000
|
|
201 8D+2 0.00056 0.00028 0.00028 0.00000
|
|
202 8D-2 0.00049 0.00024 0.00024 0.00000
|
|
203 9D 0 0.00199 0.00100 0.00100 0.00000
|
|
204 9D+1 0.00084 0.00042 0.00042 0.00000
|
|
205 9D-1 0.00038 0.00019 0.00019 0.00000
|
|
206 9D+2 0.00151 0.00075 0.00075 0.00000
|
|
207 9D-2 -0.00023 -0.00012 -0.00012 0.00000
|
|
208 8 H 1S 0.26859 0.13430 0.13430 0.00000
|
|
209 2S 0.41441 0.20721 0.20721 0.00000
|
|
210 3S -0.02288 -0.01144 -0.01144 0.00000
|
|
211 4S -0.00156 -0.00078 -0.00078 0.00000
|
|
212 5PX 0.00464 0.00232 0.00232 0.00000
|
|
213 5PY 0.00222 0.00111 0.00111 0.00000
|
|
214 5PZ 0.00179 0.00090 0.00090 0.00000
|
|
215 6PX 0.00435 0.00217 0.00217 0.00000
|
|
216 6PY 0.00772 0.00386 0.00386 0.00000
|
|
217 6PZ 0.01050 0.00525 0.00525 0.00000
|
|
218 7PX 0.00928 0.00464 0.00464 0.00000
|
|
219 7PY 0.00820 0.00410 0.00410 0.00000
|
|
220 7PZ 0.00545 0.00272 0.00272 0.00000
|
|
221 8D 0 0.00049 0.00024 0.00024 0.00000
|
|
222 8D+1 0.00055 0.00027 0.00027 0.00000
|
|
223 8D-1 0.00023 0.00012 0.00012 0.00000
|
|
224 8D+2 0.00056 0.00028 0.00028 0.00000
|
|
225 8D-2 0.00049 0.00024 0.00024 0.00000
|
|
226 9D 0 0.00199 0.00100 0.00100 0.00000
|
|
227 9D+1 0.00084 0.00042 0.00042 0.00000
|
|
228 9D-1 0.00038 0.00019 0.00019 0.00000
|
|
229 9D+2 0.00151 0.00075 0.00075 0.00000
|
|
230 9D-2 -0.00023 -0.00012 -0.00012 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4 5 6
|
|
1 C 5.456174 0.179411 0.406191 0.406191 0.406191 -0.004215
|
|
2 C 0.179411 5.456174 -0.004215 -0.004215 -0.004215 0.406191
|
|
3 H 0.406191 -0.004215 0.290467 0.012626 0.012626 -0.000486
|
|
4 H 0.406191 -0.004215 0.012626 0.290467 0.012626 0.001144
|
|
5 H 0.406191 -0.004215 0.012626 0.012626 0.290467 0.001144
|
|
6 H -0.004215 0.406191 -0.000486 0.001144 0.001144 0.290467
|
|
7 H -0.004215 0.406191 0.001144 0.001144 -0.000486 0.012626
|
|
8 H -0.004215 0.406191 0.001144 -0.000486 0.001144 0.012626
|
|
7 8
|
|
1 C -0.004215 -0.004215
|
|
2 C 0.406191 0.406191
|
|
3 H 0.001144 0.001144
|
|
4 H 0.001144 -0.000486
|
|
5 H -0.000486 0.001144
|
|
6 H 0.012626 0.012626
|
|
7 H 0.290467 0.012626
|
|
8 H 0.012626 0.290467
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4 5 6
|
|
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
7 8
|
|
1 C 0.000000 0.000000
|
|
2 C 0.000000 0.000000
|
|
3 H 0.000000 0.000000
|
|
4 H 0.000000 0.000000
|
|
5 H 0.000000 0.000000
|
|
6 H 0.000000 0.000000
|
|
7 H 0.000000 0.000000
|
|
8 H 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C -0.841511 0.000000
|
|
2 C -0.841511 0.000000
|
|
3 H 0.280504 0.000000
|
|
4 H 0.280504 0.000000
|
|
5 H 0.280504 0.000000
|
|
6 H 0.280504 0.000000
|
|
7 H 0.280504 0.000000
|
|
8 H 0.280504 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 C 0.000000 0.000000
|
|
2 C 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 110.2845
|
|
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= -14.9581 YY= -14.9581 ZZ= -15.6805
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.2408 YY= 0.2408 ZZ= -0.4816
|
|
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= -29.7812 YYYY= -29.7812 ZZZZ= -96.0949 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.4453 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -9.9271 XXZZ= -19.9153 YYZZ= -19.9153
|
|
XXYZ= -1.4453 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 4.214222410300D+01 E-N=-2.680200923840D+02 KE= 7.912056044878D+01
|
|
Symmetry AG KE= 3.900123449255D+01
|
|
Symmetry BG KE= 2.053506844810D+00
|
|
Symmetry AU KE= 1.782660960333D+00
|
|
Symmetry BU KE= 3.628315815109D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1G)--O -11.213427 16.015816
|
|
2 (A2U)--O -11.212830 16.023099
|
|
3 (A1G)--O -1.015633 1.258630
|
|
4 (A2U)--O -0.840488 1.227150
|
|
5 (EU)--O -0.594594 0.891330
|
|
6 (EU)--O -0.594594 0.891330
|
|
7 (A1G)--O -0.509547 1.199418
|
|
8 (EG)--O -0.485670 1.026753
|
|
9 (EG)--O -0.485670 1.026753
|
|
10 (A1G)--V 0.032232 0.063681
|
|
11 (A2U)--V 0.042304 0.059422
|
|
12 (EU)--V 0.043506 0.054280
|
|
13 (EU)--V 0.043506 0.054280
|
|
14 (EG)--V 0.067706 0.075621
|
|
15 (EG)--V 0.067706 0.075621
|
|
16 (A1G)--V 0.100955 0.114535
|
|
17 (EG)--V 0.120336 0.132065
|
|
18 (EG)--V 0.120336 0.132065
|
|
19 (A2U)--V 0.123964 0.166659
|
|
20 (EU)--V 0.144467 0.196609
|
|
21 (EU)--V 0.144467 0.196609
|
|
22 (A1G)--V 0.144528 0.287290
|
|
23 (A2U)--V 0.182347 0.282520
|
|
24 (EG)--V 0.220690 0.328948
|
|
25 (EG)--V 0.220690 0.328948
|
|
26 (EU)--V 0.242467 0.361964
|
|
27 (EU)--V 0.242467 0.361964
|
|
28 (EU)--V 0.277349 0.296439
|
|
29 (EU)--V 0.277349 0.296439
|
|
30 (A1G)--V 0.291653 0.402829
|
|
31 (A2U)--V 0.311671 0.477706
|
|
32 (EG)--V 0.325890 0.409658
|
|
33 (EG)--V 0.325890 0.409658
|
|
34 (A2U)--V 0.328327 0.431728
|
|
35 (A1U)--V 0.332601 0.341376
|
|
36 (EU)--V 0.365755 0.496183
|
|
37 (EU)--V 0.365755 0.496183
|
|
38 (A1G)--V 0.378927 0.611524
|
|
39 (EG)--V 0.395221 0.413081
|
|
40 (EG)--V 0.395221 0.413081
|
|
41 (A2G)--V 0.404663 0.411250
|
|
42 (A1G)--V 0.413399 0.566710
|
|
43 (A2U)--V 0.426781 0.756217
|
|
44 (EU)--V 0.442338 0.828617
|
|
45 (EU)--V 0.442338 0.828617
|
|
46 (EG)--V 0.448601 0.594350
|
|
47 (EG)--V 0.448601 0.594350
|
|
48 (A1G)--V 0.454760 0.462239
|
|
49 (EG)--V 0.471983 0.524316
|
|
50 (EG)--V 0.471983 0.524316
|
|
51 (EG)--V 0.496273 0.689219
|
|
52 (EG)--V 0.496273 0.689219
|
|
53 (A2U)--V 0.504028 0.574294
|
|
54 (EU)--V 0.517001 0.554506
|
|
55 (EU)--V 0.517001 0.554506
|
|
56 (A2U)--V 0.536867 1.395947
|
|
57 (EU)--V 0.570325 0.664958
|
|
58 (EU)--V 0.570325 0.664958
|
|
59 (A1G)--V 0.698014 0.950075
|
|
60 (EU)--V 0.787143 0.994352
|
|
61 (EU)--V 0.787143 0.994352
|
|
62 (EG)--V 0.787917 1.190715
|
|
63 (EG)--V 0.787917 1.190715
|
|
64 (A1G)--V 0.817641 1.458579
|
|
65 (A2U)--V 0.824463 1.533717
|
|
66 (EU)--V 0.850119 1.333529
|
|
67 (EU)--V 0.850119 1.333529
|
|
68 (EG)--V 0.866747 1.066074
|
|
69 (EG)--V 0.866747 1.066074
|
|
70 (A1U)--V 0.875076 0.945047
|
|
71 (A2U)--V 0.906918 1.696427
|
|
72 (A2G)--V 0.928463 0.993268
|
|
73 (EG)--V 0.954459 1.306805
|
|
74 (EG)--V 0.954459 1.306805
|
|
75 (A1G)--V 0.957382 1.414988
|
|
76 (A2U)--V 0.972278 1.435165
|
|
77 (EU)--V 0.985406 1.108312
|
|
78 (EU)--V 0.985406 1.108312
|
|
79 (EG)--V 1.007653 1.103355
|
|
80 (EG)--V 1.007653 1.103355
|
|
81 (A1U)--V 1.013912 1.037560
|
|
82 (A1G)--V 1.041868 1.101478
|
|
83 (EU)--V 1.086795 1.308936
|
|
84 (EU)--V 1.086795 1.308936
|
|
85 (EU)--V 1.099922 1.177277
|
|
86 (EU)--V 1.099922 1.177277
|
|
87 (A2U)--V 1.110451 1.232987
|
|
88 (EG)--V 1.145330 1.331723
|
|
89 (EG)--V 1.145330 1.331723
|
|
90 (EU)--V 1.148898 1.216429
|
|
91 (EU)--V 1.148898 1.216429
|
|
92 (A1G)--V 1.172548 1.237994
|
|
93 (EG)--V 1.238652 1.271391
|
|
94 (EG)--V 1.238652 1.271391
|
|
95 (EU)--V 1.239297 1.360960
|
|
96 (EU)--V 1.239297 1.360960
|
|
97 (EG)--V 1.275058 1.376586
|
|
98 (EG)--V 1.275058 1.376586
|
|
99 (A2G)--V 1.290086 1.314262
|
|
100 (A2U)--V 1.311494 1.443358
|
|
101 (EG)--V 1.404101 1.566416
|
|
102 (EG)--V 1.404101 1.566416
|
|
103 (EU)--V 1.413030 1.474028
|
|
104 (EU)--V 1.413030 1.474028
|
|
105 (A1G)--V 1.435777 1.832563
|
|
106 (A2U)--V 1.519639 1.663953
|
|
107 (EG)--V 1.604101 1.828326
|
|
108 (EG)--V 1.604101 1.828326
|
|
109 (A1U)--V 1.621016 1.742026
|
|
110 (A1G)--V 1.631066 1.996425
|
|
111 (EG)--V 1.645625 2.010632
|
|
112 (EG)--V 1.645625 2.010632
|
|
113 (A2U)--V 1.669866 2.483285
|
|
114 (A2U)--V 1.707104 2.286415
|
|
115 (EU)--V 1.707174 2.294517
|
|
116 (EU)--V 1.707174 2.294517
|
|
117 (A2G)--V 1.715496 1.884078
|
|
118 (A1G)--V 1.739560 2.175197
|
|
119 (EU)--V 1.802887 2.095483
|
|
120 (EU)--V 1.802887 2.095483
|
|
121 (A2U)--V 1.837268 1.984234
|
|
122 (A1G)--V 1.859593 2.371229
|
|
123 (EG)--V 1.861961 2.240355
|
|
124 (EG)--V 1.861961 2.240355
|
|
125 (EU)--V 1.927578 2.212390
|
|
126 (EU)--V 1.927578 2.212390
|
|
127 (A1U)--V 1.976053 2.114581
|
|
128 (EU)--V 2.016769 2.490594
|
|
129 (EU)--V 2.016769 2.490594
|
|
130 (EG)--V 2.061503 2.439359
|
|
131 (EG)--V 2.061503 2.439359
|
|
132 (EU)--V 2.189772 2.332122
|
|
133 (EU)--V 2.189772 2.332122
|
|
134 (A1G)--V 2.206337 2.459828
|
|
135 (EG)--V 2.226711 2.566611
|
|
136 (EG)--V 2.226711 2.566611
|
|
137 (EU)--V 2.271165 2.529886
|
|
138 (EU)--V 2.271165 2.529886
|
|
139 (A2U)--V 2.339568 3.113936
|
|
140 (A2G)--V 2.364187 2.458523
|
|
141 (EG)--V 2.400477 2.716881
|
|
142 (EG)--V 2.400477 2.716881
|
|
143 (A2U)--V 2.618209 3.311354
|
|
144 (A1G)--V 2.846076 4.819897
|
|
145 (A2U)--V 3.097040 4.302335
|
|
146 (A1G)--V 3.138122 4.101082
|
|
147 (A1G)--V 3.311452 5.463776
|
|
148 (EU)--V 3.342312 4.532953
|
|
149 (EU)--V 3.342312 4.532953
|
|
150 (EG)--V 3.387672 4.195209
|
|
151 (EG)--V 3.387672 4.195209
|
|
152 (EU)--V 3.529804 4.182284
|
|
153 (EU)--V 3.529804 4.182284
|
|
154 (A1U)--V 3.578612 4.044420
|
|
155 (EG)--V 3.584112 4.806863
|
|
156 (EG)--V 3.584112 4.806863
|
|
157 (A1G)--V 3.649278 4.227418
|
|
158 (A2G)--V 3.690999 4.181791
|
|
159 (EG)--V 3.696103 4.360225
|
|
160 (EG)--V 3.696103 4.360225
|
|
161 (A2U)--V 3.719970 4.522407
|
|
162 (EU)--V 3.764472 4.903708
|
|
163 (EU)--V 3.764472 4.903708
|
|
164 (A2U)--V 3.797490 5.173657
|
|
165 (EU)--V 3.814393 4.807978
|
|
166 (EU)--V 3.814393 4.807978
|
|
167 (EU)--V 3.937741 5.168912
|
|
168 (EU)--V 3.937741 5.168912
|
|
169 (EG)--V 3.947165 4.740703
|
|
170 (EG)--V 3.947165 4.740703
|
|
171 (EG)--V 3.980892 5.191449
|
|
172 (EG)--V 3.980892 5.191449
|
|
173 (A1U)--V 4.090435 4.383069
|
|
174 (A1G)--V 4.111831 5.236090
|
|
175 (EU)--V 4.155408 4.611632
|
|
176 (EU)--V 4.155408 4.611632
|
|
177 (A2G)--V 4.183950 4.452455
|
|
178 (EU)--V 4.189468 4.851173
|
|
179 (EU)--V 4.189468 4.851173
|
|
180 (EG)--V 4.214905 5.065108
|
|
181 (EG)--V 4.214905 5.065108
|
|
182 (A2U)--V 4.459503 5.316350
|
|
183 (A1G)--V 4.472761 5.078259
|
|
184 (EG)--V 4.516969 5.399101
|
|
185 (EG)--V 4.516969 5.399101
|
|
186 (A2U)--V 4.607069 5.039570
|
|
187 (EU)--V 4.620481 4.991670
|
|
188 (EU)--V 4.620481 4.991670
|
|
189 (EG)--V 4.761920 5.274949
|
|
190 (EG)--V 4.761920 5.274949
|
|
191 (A1G)--V 4.772184 5.747274
|
|
192 (EU)--V 4.816637 5.490341
|
|
193 (EU)--V 4.816637 5.490341
|
|
194 (EG)--V 4.834535 5.598089
|
|
195 (EG)--V 4.834535 5.598089
|
|
196 (A1U)--V 4.871123 5.173505
|
|
197 (A2U)--V 4.967048 7.219239
|
|
198 (A1G)--V 4.978090 5.743118
|
|
199 (A2U)--V 5.021516 5.715670
|
|
200 (EG)--V 5.085417 5.486811
|
|
201 (EG)--V 5.085417 5.486811
|
|
202 (EU)--V 5.143565 5.798371
|
|
203 (EU)--V 5.143565 5.798371
|
|
204 (EU)--V 5.294158 5.940209
|
|
205 (EU)--V 5.294158 5.940209
|
|
206 (A2G)--V 5.347375 5.785469
|
|
207 (A1G)--V 5.357073 6.208437
|
|
208 (A1U)--V 5.437660 5.999792
|
|
209 (A2U)--V 5.473850 6.748055
|
|
210 (EG)--V 5.484030 6.096473
|
|
211 (EG)--V 5.484030 6.096473
|
|
212 (EG)--V 5.640169 6.167881
|
|
213 (EG)--V 5.640169 6.167881
|
|
214 (A2G)--V 5.751807 6.205381
|
|
215 (A1G)--V 5.783603 7.095845
|
|
216 (EU)--V 5.881890 6.380927
|
|
217 (EU)--V 5.881890 6.380927
|
|
218 (A2U)--V 5.935198 6.912730
|
|
219 (A1G)--V 6.053406 7.104925
|
|
220 (EG)--V 6.166162 7.045186
|
|
221 (EG)--V 6.166162 7.045186
|
|
222 (EU)--V 6.244141 7.200743
|
|
223 (EU)--V 6.244141 7.200743
|
|
224 (A2U)--V 6.247230 7.530457
|
|
225 (EU)--V 6.682677 7.660923
|
|
226 (EU)--V 6.682677 7.660923
|
|
227 (EG)--V 6.796983 7.742635
|
|
228 (EG)--V 6.796983 7.742635
|
|
229 (A2U)--V 17.243162 40.336927
|
|
230 (A1G)--V 17.858266 41.699087
|
|
Total kinetic energy from orbitals= 7.912056044878D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 C(13) 0.00000 0.00000 0.00000 0.00000
|
|
2 C(13) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
4 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
5 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
6 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
7 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
8 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
5 Atom 0.000000 0.000000 0.000000
|
|
6 Atom 0.000000 0.000000 0.000000
|
|
7 Atom 0.000000 0.000000 0.000000
|
|
8 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
5 Atom 0.000000 0.000000 0.000000
|
|
6 Atom 0.000000 0.000000 0.000000
|
|
7 Atom 0.000000 0.000000 0.000000
|
|
8 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 C(13) 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 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Thu Apr 4 22:11:47 2019, MaxMem= 13421772800 cpu: 16.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\C2H6\LOOS\04-Apr-2019
|
|
\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\C\C,1,1.5300363
|
|
3\H,1,1.09484731,2,111.3741399\H,1,1.09484731,2,111.3741399,3,120.,0\H
|
|
,1,1.09484731,2,111.3741399,3,-120.,0\H,2,1.09484731,1,111.3741399,3,1
|
|
80.,0\H,2,1.09484731,1,111.3741399,6,120.,0\H,2,1.09484731,1,111.37413
|
|
99,6,-120.,0\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-79.2599968\MP2=
|
|
-79.6352173\MP3=-79.6637403\PUHF=-79.2599968\PMP2-0=-79.6352173\MP4SDQ
|
|
=-79.6659743\CCSD=-79.6658993\CCSD(T)=-79.6799245\RMSD=2.422e-09\PG=D0
|
|
3D [C3(C1.C1),3SGD(H2)]\\@
|
|
|
|
|
|
BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME.
|
|
-- E.P.WHIPPLE
|
|
Job cpu time: 1 days 0 hours 20 minutes 34.4 seconds.
|
|
File lengths (MBytes): RWF= 1425 Int= 0 D2E= 0 Chk= 5 Scr= 1
|
|
Normal termination of Gaussian 09 at Thu Apr 4 22:11:47 2019.
|