35129 lines
2.4 MiB
35129 lines
2.4 MiB
Entering Gaussian System, Link 0=g09
|
|
Input=CH3.inp
|
|
Output=CH3.out
|
|
Initial command:
|
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42440/Gau-119680.inp" -scrdir="/mnt/beegfs/tmpdir/42440/"
|
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 119681.
|
|
|
|
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
|
Gaussian, Inc. All Rights Reserved.
|
|
|
|
This is part of the Gaussian(R) 09 program. It is based on
|
|
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
|
|
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.
|
|
|
|
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
|
|
|
|
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.
|
|
|
|
Gaussian, Inc.
|
|
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
|
|
|
|
|
|
---------------------------------------------------------------
|
|
Warning -- This program may not be used in any manner that
|
|
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
|
|
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.
|
|
---------------------------------------------------------------
|
|
|
|
|
|
Cite this work as:
|
|
Gaussian 09, Revision D.01,
|
|
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
|
|
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,
|
|
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
|
|
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
|
|
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
|
|
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
|
|
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
|
|
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
|
|
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
|
|
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
|
|
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,
|
|
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
|
|
2-Apr-2019
|
|
******************************************
|
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%nproc=24
|
|
Will use up to 24 processors via shared memory.
|
|
%mem=100GB
|
|
-------------------------------------
|
|
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
|
-------------------------------------
|
|
1/38=1/1;
|
|
2/12=2,17=6,18=5,40=1/2;
|
|
3/5=16,6=3,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
|
4//1;
|
|
5/5=2,38=5/2;
|
|
8/5=-1,6=4,9=120000,10=1/1,4;
|
|
9/5=7,14=2/13;
|
|
6/7=3/1;
|
|
99/5=1,9=1/99;
|
|
Leave Link 1 at Tue Apr 2 13:06:09 2019, MaxMem= 13421772800 cpu: 1.8
|
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
|
--
|
|
G2
|
|
--
|
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Symbolic Z-matrix:
|
|
Charge = 0 Multiplicity = 2
|
|
C
|
|
H 1 CH
|
|
H 1 CH 2 120.
|
|
H 1 CH 2 120. 3 180. 0
|
|
Variables:
|
|
CH 1.08131
|
|
|
|
NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0
|
|
NMic= 0 NMicF= 0.
|
|
Isotopes and Nuclear Properties:
|
|
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
|
in nuclear magnetons)
|
|
|
|
Atom 1 2 3 4
|
|
IAtWgt= 12 1 1 1
|
|
AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250
|
|
NucSpn= 0 1 1 1
|
|
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
|
|
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000
|
|
NMagM= 0.0000000 2.7928460 2.7928460 2.7928460
|
|
AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000
|
|
Leave Link 101 at Tue Apr 2 13:06:09 2019, MaxMem= 13421772800 cpu: 1.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
|
Input orientation:
|
|
---------------------------------------------------------------------
|
|
Center Atomic Atomic Coordinates (Angstroms)
|
|
Number Number Type X Y Z
|
|
---------------------------------------------------------------------
|
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1 6 0 0.000000 0.000000 0.000000
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2 1 0 0.000000 0.000000 1.081308
|
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3 1 0 0.936440 0.000000 -0.540654
|
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4 1 0 -0.936440 0.000000 -0.540654
|
|
---------------------------------------------------------------------
|
|
Distance matrix (angstroms):
|
|
1 2 3 4
|
|
1 C 0.000000
|
|
2 H 1.081308 0.000000
|
|
3 H 1.081308 1.872881 0.000000
|
|
4 H 1.081308 1.872881 1.872881 0.000000
|
|
Stoichiometry CH3(2)
|
|
Framework group D3H[O(C),3C2(H)]
|
|
Deg. of freedom 1
|
|
Full point group D3H NOp 12
|
|
Largest Abelian subgroup C2V NOp 4
|
|
Largest concise Abelian subgroup C2 NOp 2
|
|
Standard orientation:
|
|
---------------------------------------------------------------------
|
|
Center Atomic Atomic Coordinates (Angstroms)
|
|
Number Number Type X Y Z
|
|
---------------------------------------------------------------------
|
|
1 6 0 0.000000 0.000000 0.000000
|
|
2 1 0 0.000000 1.081308 0.000000
|
|
3 1 0 0.936440 -0.540654 0.000000
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|
4 1 0 -0.936440 -0.540654 0.000000
|
|
---------------------------------------------------------------------
|
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Rotational constants (GHZ): 285.9181841 285.9181841 142.9590920
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|
Leave Link 202 at Tue Apr 2 13:06:10 2019, MaxMem= 13421772800 cpu: 0.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
|
Standard basis: CC-pV5Z (5D, 7F)
|
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
|
Ernie: 4 primitive shells out of 96 were deleted.
|
|
AO basis set (Overlap normalization):
|
|
Atom C1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
|
0.9677000000D+05 0.4625203266D-04
|
|
0.1450000000D+05 0.3324069183D-03
|
|
0.3300000000D+04 0.1767277677D-02
|
|
0.9358000000D+03 0.7354171702D-02
|
|
0.3062000000D+03 0.2611963959D-01
|
|
0.1113000000D+03 0.7807287867D-01
|
|
0.4390000000D+02 0.1959607249D+00
|
|
0.1840000000D+02 0.3683568961D+00
|
|
0.8054000000D+01 0.4404591813D+00
|
|
Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
|
0.9358000000D+03 -0.5149307386D-04
|
|
0.3062000000D+03 -0.1884316386D-03
|
|
0.1113000000D+03 -0.2667334384D-02
|
|
0.4390000000D+02 -0.1333849355D-01
|
|
0.1840000000D+02 -0.7549891227D-01
|
|
0.8054000000D+01 -0.2599952349D+00
|
|
0.3637000000D+01 -0.6974918333D+00
|
|
Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
|
0.1656000000D+01 0.1000000000D+01
|
|
Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
|
|
0.6333000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
|
|
0.2545000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
|
|
0.1019000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 7 P 4 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
|
|
0.1018000000D+03 0.6748259919D-02
|
|
0.2404000000D+02 0.5283486105D-01
|
|
0.7571000000D+01 0.2398548186D+00
|
|
0.2732000000D+01 0.7877211236D+00
|
|
Atom C1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000
|
|
0.1085000000D+01 0.1000000000D+01
|
|
Atom C1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000
|
|
0.4496000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000
|
|
0.1876000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000
|
|
0.7606000000D-01 0.1000000000D+01
|
|
Atom C1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000
|
|
0.3134000000D+01 0.1000000000D+01
|
|
Atom C1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000
|
|
0.1233000000D+01 0.1000000000D+01
|
|
Atom C1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000
|
|
0.4850000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 0.000000000000
|
|
0.1910000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 0.000000000000
|
|
0.2006000000D+01 0.1000000000D+01
|
|
Atom C1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 0.000000000000
|
|
0.8380000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 0.000000000000
|
|
0.3500000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 0.000000000000
|
|
0.1753000000D+01 0.1000000000D+01
|
|
Atom C1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 0.000000000000
|
|
0.6780000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 21 H 1 bf 81 - 91 0.000000000000 0.000000000000 0.000000000000
|
|
0.1259000000D+01 0.1000000000D+01
|
|
Atom H2 Shell 22 S 4 bf 92 - 92 0.000000000000 2.043376419935 0.000000000000
|
|
0.4020000000D+03 0.5088104278D-02
|
|
0.6024000000D+02 0.3948295972D-01
|
|
0.1373000000D+02 0.2042718854D+00
|
|
0.3905000000D+01 0.8184370745D+00
|
|
Atom H2 Shell 23 S 1 bf 93 - 93 0.000000000000 2.043376419935 0.000000000000
|
|
0.1283000000D+01 0.1000000000D+01
|
|
Atom H2 Shell 24 S 1 bf 94 - 94 0.000000000000 2.043376419935 0.000000000000
|
|
0.4655000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 25 S 1 bf 95 - 95 0.000000000000 2.043376419935 0.000000000000
|
|
0.1811000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 26 S 1 bf 96 - 96 0.000000000000 2.043376419935 0.000000000000
|
|
0.7279000000D-01 0.1000000000D+01
|
|
Atom H2 Shell 27 P 1 bf 97 - 99 0.000000000000 2.043376419935 0.000000000000
|
|
0.4516000000D+01 0.1000000000D+01
|
|
Atom H2 Shell 28 P 1 bf 100 - 102 0.000000000000 2.043376419935 0.000000000000
|
|
0.1712000000D+01 0.1000000000D+01
|
|
Atom H2 Shell 29 P 1 bf 103 - 105 0.000000000000 2.043376419935 0.000000000000
|
|
0.6490000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 30 P 1 bf 106 - 108 0.000000000000 2.043376419935 0.000000000000
|
|
0.2460000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 31 D 1 bf 109 - 113 0.000000000000 2.043376419935 0.000000000000
|
|
0.2950000000D+01 0.1000000000D+01
|
|
Atom H2 Shell 32 D 1 bf 114 - 118 0.000000000000 2.043376419935 0.000000000000
|
|
0.1206000000D+01 0.1000000000D+01
|
|
Atom H2 Shell 33 D 1 bf 119 - 123 0.000000000000 2.043376419935 0.000000000000
|
|
0.4930000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 34 F 1 bf 124 - 130 0.000000000000 2.043376419935 0.000000000000
|
|
0.2506000000D+01 0.1000000000D+01
|
|
Atom H2 Shell 35 F 1 bf 131 - 137 0.000000000000 2.043376419935 0.000000000000
|
|
0.8750000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 36 G 1 bf 138 - 146 0.000000000000 2.043376419935 0.000000000000
|
|
0.2358000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 37 S 4 bf 147 - 147 1.769615889158 -1.021688209968 0.000000000000
|
|
0.4020000000D+03 0.5088104278D-02
|
|
0.6024000000D+02 0.3948295972D-01
|
|
0.1373000000D+02 0.2042718854D+00
|
|
0.3905000000D+01 0.8184370745D+00
|
|
Atom H3 Shell 38 S 1 bf 148 - 148 1.769615889158 -1.021688209968 0.000000000000
|
|
0.1283000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 39 S 1 bf 149 - 149 1.769615889158 -1.021688209968 0.000000000000
|
|
0.4655000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 40 S 1 bf 150 - 150 1.769615889158 -1.021688209968 0.000000000000
|
|
0.1811000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 41 S 1 bf 151 - 151 1.769615889158 -1.021688209968 0.000000000000
|
|
0.7279000000D-01 0.1000000000D+01
|
|
Atom H3 Shell 42 P 1 bf 152 - 154 1.769615889158 -1.021688209968 0.000000000000
|
|
0.4516000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 43 P 1 bf 155 - 157 1.769615889158 -1.021688209968 0.000000000000
|
|
0.1712000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 44 P 1 bf 158 - 160 1.769615889158 -1.021688209968 0.000000000000
|
|
0.6490000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 45 P 1 bf 161 - 163 1.769615889158 -1.021688209968 0.000000000000
|
|
0.2460000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 46 D 1 bf 164 - 168 1.769615889158 -1.021688209968 0.000000000000
|
|
0.2950000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 47 D 1 bf 169 - 173 1.769615889158 -1.021688209968 0.000000000000
|
|
0.1206000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 48 D 1 bf 174 - 178 1.769615889158 -1.021688209968 0.000000000000
|
|
0.4930000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 49 F 1 bf 179 - 185 1.769615889158 -1.021688209968 0.000000000000
|
|
0.2506000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 50 F 1 bf 186 - 192 1.769615889158 -1.021688209968 0.000000000000
|
|
0.8750000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 51 G 1 bf 193 - 201 1.769615889158 -1.021688209968 0.000000000000
|
|
0.2358000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 52 S 4 bf 202 - 202 -1.769615889158 -1.021688209968 0.000000000000
|
|
0.4020000000D+03 0.5088104278D-02
|
|
0.6024000000D+02 0.3948295972D-01
|
|
0.1373000000D+02 0.2042718854D+00
|
|
0.3905000000D+01 0.8184370745D+00
|
|
Atom H4 Shell 53 S 1 bf 203 - 203 -1.769615889158 -1.021688209968 0.000000000000
|
|
0.1283000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 54 S 1 bf 204 - 204 -1.769615889158 -1.021688209968 0.000000000000
|
|
0.4655000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 55 S 1 bf 205 - 205 -1.769615889158 -1.021688209968 0.000000000000
|
|
0.1811000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 56 S 1 bf 206 - 206 -1.769615889158 -1.021688209968 0.000000000000
|
|
0.7279000000D-01 0.1000000000D+01
|
|
Atom H4 Shell 57 P 1 bf 207 - 209 -1.769615889158 -1.021688209968 0.000000000000
|
|
0.4516000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 58 P 1 bf 210 - 212 -1.769615889158 -1.021688209968 0.000000000000
|
|
0.1712000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 59 P 1 bf 213 - 215 -1.769615889158 -1.021688209968 0.000000000000
|
|
0.6490000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 60 P 1 bf 216 - 218 -1.769615889158 -1.021688209968 0.000000000000
|
|
0.2460000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 61 D 1 bf 219 - 223 -1.769615889158 -1.021688209968 0.000000000000
|
|
0.2950000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 62 D 1 bf 224 - 228 -1.769615889158 -1.021688209968 0.000000000000
|
|
0.1206000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 63 D 1 bf 229 - 233 -1.769615889158 -1.021688209968 0.000000000000
|
|
0.4930000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 64 F 1 bf 234 - 240 -1.769615889158 -1.021688209968 0.000000000000
|
|
0.2506000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 65 F 1 bf 241 - 247 -1.769615889158 -1.021688209968 0.000000000000
|
|
0.8750000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 66 G 1 bf 248 - 256 -1.769615889158 -1.021688209968 0.000000000000
|
|
0.2358000000D+01 0.1000000000D+01
|
|
There are 126 symmetry adapted cartesian basis functions of A1 symmetry.
|
|
There are 48 symmetry adapted cartesian basis functions of A2 symmetry.
|
|
There are 92 symmetry adapted cartesian basis functions of B1 symmetry.
|
|
There are 70 symmetry adapted cartesian basis functions of B2 symmetry.
|
|
There are 91 symmetry adapted basis functions of A1 symmetry.
|
|
There are 40 symmetry adapted basis functions of A2 symmetry.
|
|
There are 70 symmetry adapted basis functions of B1 symmetry.
|
|
There are 55 symmetry adapted basis functions of B2 symmetry.
|
|
256 basis functions, 368 primitive gaussians, 336 cartesian basis functions
|
|
5 alpha electrons 4 beta electrons
|
|
nuclear repulsion energy 9.6565912257 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= 4 NActive= 4 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 Tue Apr 2 13:06:10 2019, MaxMem= 13421772800 cpu: 1.4
|
|
(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= 256 RedAO= T EigKep= 3.91D-05 NBF= 91 40 70 55
|
|
NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 91 40 70 55
|
|
Leave Link 302 at Tue Apr 2 13:06:10 2019, MaxMem= 13421772800 cpu: 12.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
DipDrv: MaxL=1.
|
|
Leave Link 303 at Tue Apr 2 13:06:10 2019, MaxMem= 13421772800 cpu: 1.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 7.28D-02 ExpMax= 9.68D+04 ExpMxC= 3.06D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
|
|
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
|
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
Harris En= -39.6534023814546
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (A1') (A1') (E') (E') (A2")
|
|
Virtual (A1') (E') (E') (E') (E') (A2") (A1') (E') (E')
|
|
(A1') (E") (E") (E') (E') (A2') (A1') (A2") (E")
|
|
(E") (A1') (A2") (E') (E') (E') (E') (A1') (E')
|
|
(E') (E') (E') (E") (E") (A2') (A1') (E') (E')
|
|
(E") (E") (A2") (A1") (A1') (E') (E') (E") (E")
|
|
(A2") (A1') (E') (E') (E') (E') (E') (E') (A2")
|
|
(A1') (E") (E") (A2') (A1') (E') (E') (E") (E")
|
|
(A1') (A2") (A2') (E') (E') (E') (E') (E') (E')
|
|
(E") (E") (A2") (E') (E') (A1') (E") (E") (A2')
|
|
(A1") (A1') (E") (E") (A2") (E') (E') (E') (E')
|
|
(A1') (A2') (E") (E") (A1") (A2") (E') (E') (A1')
|
|
(A2") (E') (E') (A1') (E') (E') (E") (E") (A1')
|
|
(E') (E') (A2') (E") (E") (E') (E') (E") (E")
|
|
(A1') (E') (E') (E") (E") (A1') (A2") (A1") (E')
|
|
(E') (A2') (E') (E') (A2") (E") (E") (E') (E')
|
|
(A1') (A2') (E') (E') (A2") (A2') (E") (E") (A2")
|
|
(E') (E') (A1') (E") (E") (A1') (E') (E') (A1")
|
|
(E') (E') (E") (E") (A1') (A2") (E') (E') (E")
|
|
(E") (A1') (E') (E') (E') (E') (A2') (A2") (E")
|
|
(E") (E') (E') (A1") (E') (E') (E") (E") (A2")
|
|
(A2') (A1') (E') (E') (E") (E") (A1') (E") (E")
|
|
(A1") (A1') (E') (E') (A2') (E') (E') (A2") (A1')
|
|
(E") (E") (E') (E') (E") (E") (A1") (A1') (E')
|
|
(E') (E") (E") (A2") (A2') (E") (E") (A2") (A1')
|
|
(E') (E') (A2') (A1') (E') (E') (E') (E') (A1")
|
|
(A1') (E') (E') (E") (E") (A2") (E') (E') (A2')
|
|
(E") (E") (A2") (E') (E') (E") (E") (A2') (E')
|
|
(E') (A1') (E') (E') (A1') (E') (E') (A1')
|
|
The electronic state of the initial guess is 2-A2".
|
|
Leave Link 401 at Tue Apr 2 13:06:11 2019, MaxMem= 13421772800 cpu: 16.8
|
|
(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=677559187.
|
|
IVT= 368642 IEndB= 368642 NGot= 13421772800 MDV= 13149276285
|
|
LenX= 13149276285 LenY= 13149162948
|
|
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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -39.5058879573962
|
|
DIIS: error= 3.88D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -39.5058879573962 IErMin= 1 ErrMin= 3.88D-02
|
|
ErrMax= 3.88D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-01 BMatP= 1.23D-01
|
|
IDIUse=3 WtCom= 6.12D-01 WtEn= 3.88D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.148 Goal= None Shift= 0.000
|
|
GapD= 0.148 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
|
Damping current iteration by 5.00D-01
|
|
RMSDP=8.71D-04 MaxDP=9.85D-02 OVMax= 1.92D-01
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -39.5408749819236 Delta-E= -0.034987024527 Rises=F Damp=T
|
|
DIIS: error= 1.19D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -39.5408749819236 IErMin= 2 ErrMin= 1.19D-02
|
|
ErrMax= 1.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-02 BMatP= 1.23D-01
|
|
IDIUse=3 WtCom= 8.81D-01 WtEn= 1.19D-01
|
|
Coeff-Com: -0.497D+00 0.150D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.438D+00 0.144D+01
|
|
Gap= 0.187 Goal= None Shift= 0.000
|
|
RMSDP=6.25D-04 MaxDP=1.11D-01 DE=-3.50D-02 OVMax= 2.06D-01
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -39.5729896930125 Delta-E= -0.032114711089 Rises=F Damp=F
|
|
DIIS: error= 4.67D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -39.5729896930125 IErMin= 3 ErrMin= 4.67D-03
|
|
ErrMax= 4.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-03 BMatP= 2.30D-02
|
|
IDIUse=3 WtCom= 9.53D-01 WtEn= 4.67D-02
|
|
Coeff-Com: -0.201D+00 0.373D+00 0.828D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.192D+00 0.355D+00 0.836D+00
|
|
Gap= 0.175 Goal= None Shift= 0.000
|
|
RMSDP=3.80D-04 MaxDP=7.66D-02 DE=-3.21D-02 OVMax= 7.52D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -39.5762627229378 Delta-E= -0.003273029925 Rises=F Damp=F
|
|
DIIS: error= 7.48D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -39.5762627229378 IErMin= 4 ErrMin= 7.48D-04
|
|
ErrMax= 7.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-05 BMatP= 1.79D-03
|
|
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.48D-03
|
|
Coeff-Com: -0.999D-02 0.199D-01 0.258D-01 0.964D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.991D-02 0.198D-01 0.256D-01 0.964D+00
|
|
Gap= 0.174 Goal= None Shift= 0.000
|
|
RMSDP=2.49D-05 MaxDP=2.79D-03 DE=-3.27D-03 OVMax= 6.85D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -39.5763103185675 Delta-E= -0.000047595630 Rises=F Damp=F
|
|
DIIS: error= 3.30D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -39.5763103185675 IErMin= 5 ErrMin= 3.30D-04
|
|
ErrMax= 3.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-06 BMatP= 2.81D-05
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.30D-03
|
|
Coeff-Com: -0.841D-02 0.148D-01 0.343D-01-0.365D+00 0.132D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.838D-02 0.147D-01 0.342D-01-0.364D+00 0.132D+01
|
|
Gap= 0.175 Goal= None Shift= 0.000
|
|
RMSDP=7.78D-06 MaxDP=1.09D-03 DE=-4.76D-05 OVMax= 1.94D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -39.5763160315859 Delta-E= -0.000005713018 Rises=F Damp=F
|
|
DIIS: error= 9.83D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -39.5763160315859 IErMin= 6 ErrMin= 9.83D-05
|
|
ErrMax= 9.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-07 BMatP= 3.37D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.114D-02 0.229D-02-0.331D-02 0.722D-03-0.243D+00 0.124D+01
|
|
Coeff: -0.114D-02 0.229D-02-0.331D-02 0.722D-03-0.243D+00 0.124D+01
|
|
Gap= 0.174 Goal= None Shift= 0.000
|
|
RMSDP=2.22D-06 MaxDP=2.96D-04 DE=-5.71D-06 OVMax= 8.45D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -39.5763164541879 Delta-E= -0.000000422602 Rises=F Damp=F
|
|
DIIS: error= 1.09D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -39.5763164541879 IErMin= 7 ErrMin= 1.09D-05
|
|
ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-09 BMatP= 2.04D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.993D-04-0.967D-04-0.103D-03-0.164D-02 0.326D-01-0.242D+00
|
|
Coeff-Com: 0.121D+01
|
|
Coeff: 0.993D-04-0.967D-04-0.103D-03-0.164D-02 0.326D-01-0.242D+00
|
|
Coeff: 0.121D+01
|
|
Gap= 0.174 Goal= None Shift= 0.000
|
|
RMSDP=5.08D-07 MaxDP=7.56D-05 DE=-4.23D-07 OVMax= 1.58D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -39.5763164631035 Delta-E= -0.000000008916 Rises=F Damp=F
|
|
DIIS: error= 1.61D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -39.5763164631035 IErMin= 8 ErrMin= 1.61D-06
|
|
ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-11 BMatP= 3.22D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.978D-04 0.155D-03 0.403D-03 0.626D-04-0.412D-02 0.422D-01
|
|
Coeff-Com: -0.286D+00 0.125D+01
|
|
Coeff: -0.978D-04 0.155D-03 0.403D-03 0.626D-04-0.412D-02 0.422D-01
|
|
Coeff: -0.286D+00 0.125D+01
|
|
Gap= 0.174 Goal= None Shift= 0.000
|
|
RMSDP=6.83D-08 MaxDP=1.12D-05 DE=-8.92D-09 OVMax= 8.40D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -39.5763164632251 Delta-E= -0.000000000122 Rises=F Damp=F
|
|
DIIS: error= 5.51D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -39.5763164632251 IErMin= 9 ErrMin= 5.51D-07
|
|
ErrMax= 5.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-12 BMatP= 6.59D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.449D-05-0.517D-05-0.779D-04-0.137D-03-0.362D-03 0.122D-02
|
|
Coeff-Com: -0.161D-01-0.177D+00 0.119D+01
|
|
Coeff: 0.449D-05-0.517D-05-0.779D-04-0.137D-03-0.362D-03 0.122D-02
|
|
Coeff: -0.161D-01-0.177D+00 0.119D+01
|
|
Gap= 0.174 Goal= None Shift= 0.000
|
|
RMSDP=2.54D-08 MaxDP=3.71D-06 DE=-1.22D-10 OVMax= 7.94D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -39.5763164632480 Delta-E= -0.000000000023 Rises=F Damp=F
|
|
DIIS: error= 1.76D-08 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -39.5763164632480 IErMin=10 ErrMin= 1.76D-08
|
|
ErrMax= 1.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-14 BMatP= 8.50D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.445D-06-0.851D-06 0.392D-05 0.282D-04-0.107D-03 0.543D-03
|
|
Coeff-Com: 0.216D-02 0.118D-01-0.153D+00 0.114D+01
|
|
Coeff: 0.445D-06-0.851D-06 0.392D-05 0.282D-04-0.107D-03 0.543D-03
|
|
Coeff: 0.216D-02 0.118D-01-0.153D+00 0.114D+01
|
|
Gap= 0.174 Goal= None Shift= 0.000
|
|
RMSDP=1.07D-09 MaxDP=1.32D-07 DE=-2.29D-11 OVMax= 8.80D-08
|
|
|
|
SCF Done: E(ROHF) = -39.5763164632 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.11D-08 -V/T= 2.0014
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 3.952046425084D+01 PE=-1.110647314421D+02 EE= 2.231135950235D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Tue Apr 2 13:06:29 2019, MaxMem= 13421772800 cpu: 416.3
|
|
(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>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
ExpMin= 7.28D-02 ExpMax= 9.68D+04 ExpMxC= 3.06D+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 1.95D-04
|
|
Largest core mixing into a valence orbital is 2.35D-05
|
|
Largest valence mixing into a core orbital is 2.15D-04
|
|
Largest core mixing into a valence orbital is 4.30D-05
|
|
Range of M.O.s used for correlation: 2 256
|
|
NBasis= 256 NAE= 5 NBE= 4 NFC= 1 NFV= 0
|
|
NROrb= 255 NOA= 4 NOB= 3 NVA= 251 NVB= 252
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.58994263D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.58477656D+02
|
|
|
|
Singles contribution to E2= -0.2643237166D-02
|
|
Leave Link 801 at Tue Apr 2 13:06:35 2019, MaxMem= 13421772800 cpu: 164.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 4 LenV= 13419670951
|
|
LASXX= 8246292 LTotXX= 8246292 LenRXX= 16606352
|
|
LTotAB= 8360060 MaxLAS= 40169640 LenRXY= 0
|
|
NonZer= 24852644 LenScr= 37748736 LnRSAI= 40169640
|
|
LnScr1= 60751872 LExtra= 0 Total= 155276600
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=1 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 3 LenV= 13419670951
|
|
LASXX= 6242062 LTotXX= 6242062 LenRXX= 12374332
|
|
LTotAB= 6132270 MaxLAS= 30127230 LenRXY= 0
|
|
NonZer= 18616394 LenScr= 28311552 LnRSAI= 30127230
|
|
LnScr1= 45613056 LExtra= 0 Total= 116426170
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=2 Pass 1: I= 1 to 3.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.7783024714D-02 E2= -0.2300018351D-01
|
|
alpha-beta T2 = 0.4092494830D-01 E2= -0.1433613054D+00
|
|
beta-beta T2 = 0.2674722817D-02 E2= -0.8341097120D-02
|
|
ANorm= 0.1026149800D+01
|
|
E2 = -0.1773458232D+00 EUMP2 = -0.39753662286456D+02
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
|
E(PUHF)= -0.39576316463D+02 E(PMP2)= -0.39753662286D+02
|
|
Leave Link 804 at Tue Apr 2 13:06:55 2019, MaxMem= 13421772800 cpu: 475.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
Frozen-core window: NFC= 1 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=677193027.
|
|
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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
MP4(R+Q)= 0.18501943D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 2.7341479D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1737582019
|
|
E3= -0.14854484D-01 EROMP3= -0.39768516771D+02
|
|
E4(SDQ)= -0.14389501D-02 ROMP4(SDQ)= -0.39769955721D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.17368191 E(Corr)= -39.749998373
|
|
NORM(A)= 0.10248343D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.4666237D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1758380117
|
|
DE(Corr)= -0.18816627 E(CORR)= -39.764482737 Delta=-1.45D-02
|
|
NORM(A)= 0.10256643D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.3152930D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1892496488
|
|
DE(Corr)= -0.18877333 E(CORR)= -39.765089789 Delta=-6.07D-04
|
|
NORM(A)= 0.10317489D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 3.8451568D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1926475800
|
|
DE(Corr)= -0.19238052 E(CORR)= -39.768696982 Delta=-3.61D-03
|
|
NORM(A)= 0.10338112D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.0133667D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1941786408
|
|
DE(Corr)= -0.19350810 E(CORR)= -39.769824562 Delta=-1.13D-03
|
|
NORM(A)= 0.10347474D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 2.8585068D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1938681193
|
|
DE(Corr)= -0.19395192 E(CORR)= -39.770268384 Delta=-4.44D-04
|
|
NORM(A)= 0.10345846D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 4.2658421D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1938696099
|
|
DE(Corr)= -0.19386873 E(CORR)= -39.770185195 Delta= 8.32D-05
|
|
NORM(A)= 0.10345857D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.2461124D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1938698745
|
|
DE(Corr)= -0.19386925 E(CORR)= -39.770185711 Delta=-5.16D-07
|
|
NORM(A)= 0.10345856D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 3.7585502D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1938696468
|
|
DE(Corr)= -0.19386945 E(CORR)= -39.770185915 Delta=-2.04D-07
|
|
NORM(A)= 0.10345856D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.3716268D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1938695307
|
|
DE(Corr)= -0.19386958 E(CORR)= -39.770186039 Delta=-1.24D-07
|
|
NORM(A)= 0.10345855D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 4.3855151D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1938695686
|
|
DE(Corr)= -0.19386956 E(CORR)= -39.770186026 Delta= 1.32D-08
|
|
NORM(A)= 0.10345856D+01
|
|
CI/CC converged in 11 iterations to DelEn= 1.32D-08 Conv= 1.00D-07 ErrA1= 4.39D-06 Conv= 1.00D-05
|
|
Largest amplitude= 2.93D-02
|
|
Time for triples= 74437.47 seconds.
|
|
T4(CCSD)= -0.56491305D-02
|
|
T5(CCSD)= 0.92593195D-04
|
|
CCSD(T)= -0.39775742563D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Tue Apr 2 14:02:58 2019, MaxMem= 13421772800 cpu: 77568.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1') (A1') (E') (E') (A2")
|
|
Virtual (A1') (E') (E') (E') (E') (A2") (A1') (A1') (E')
|
|
(E') (E") (E") (E') (E') (A2') (A1') (A2") (E")
|
|
(E") (A1') (E') (E') (A2") (E') (E') (E') (E')
|
|
(A1') (E') (E') (A2') (A1') (E") (E") (A2") (E")
|
|
(E") (E') (E') (A1") (A1') (E') (E') (E") (E")
|
|
(A2") (E') (E') (A1') (E') (E') (E') (E') (E")
|
|
(E") (A1') (A2") (A2') (A1') (E') (E') (E") (E")
|
|
(A2') (A1') (A2") (E') (E') (E') (E') (E') (E')
|
|
(A2") (E") (E") (A1') (E') (E') (E") (E") (A2')
|
|
(A1") (E") (E") (A1') (A2") (E') (E') (E') (E')
|
|
(A1') (E") (E") (A1") (A2') (A2") (E') (E') (A1')
|
|
(E') (E') (A2") (A1') (E') (E') (E") (E") (A2')
|
|
(E') (E') (A1') (E") (E") (E") (E") (E') (E')
|
|
(A1') (E') (E') (E") (E") (A2") (A1') (A1") (A2')
|
|
(E') (E') (E') (E') (A2") (E") (E") (E') (E')
|
|
(A1') (A2') (E') (E') (A2") (A2') (E") (E") (A2")
|
|
(E') (E') (A1') (E") (E") (A1') (E') (E') (A1")
|
|
(E') (E') (E") (E") (A1') (A2") (E') (E') (E")
|
|
(E") (A1') (E') (E') (E') (E') (A2') (A2") (E")
|
|
(E") (A1") (E') (E') (E") (E") (A2') (A2") (E')
|
|
(E') (E") (E") (A1') (E') (E') (E") (E") (A1')
|
|
(A1") (E') (E') (A1') (A2') (E') (E') (A2") (A1')
|
|
(E") (E") (E') (E') (E") (E") (A1") (A1') (E')
|
|
(E') (E") (E") (A2") (A2') (E") (E") (A2") (A1')
|
|
(E') (E') (A2') (A1') (E') (E') (A1") (E') (E')
|
|
(A1') (E") (E") (E') (E') (A2") (A2') (E') (E')
|
|
(E") (E") (E') (E') (A2") (E") (E") (A2') (E')
|
|
(E') (A1') (E') (E') (A1') (E') (E') (A1')
|
|
The electronic state is 2-A2".
|
|
Alpha occ. eigenvalues -- -11.23430 -0.94021 -0.58411 -0.58411 -0.37431
|
|
Alpha virt. eigenvalues -- 0.09910 0.14459 0.14459 0.21740 0.21740
|
|
Alpha virt. eigenvalues -- 0.21930 0.29406 0.41687 0.44812 0.44812
|
|
Alpha virt. eigenvalues -- 0.47656 0.47656 0.58658 0.58658 0.62344
|
|
Alpha virt. eigenvalues -- 0.62358 0.73232 0.74742 0.74742 0.80221
|
|
Alpha virt. eigenvalues -- 0.84217 0.84217 0.89486 0.97163 0.97163
|
|
Alpha virt. eigenvalues -- 1.00907 1.00907 1.08380 1.21594 1.21594
|
|
Alpha virt. eigenvalues -- 1.46312 1.47157 1.47157 1.47539 1.53613
|
|
Alpha virt. eigenvalues -- 1.55159 1.55159 1.55803 1.55803 1.68726
|
|
Alpha virt. eigenvalues -- 1.76198 1.89652 1.89652 1.92834 1.92834
|
|
Alpha virt. eigenvalues -- 1.97051 1.99169 1.99169 2.00413 2.07749
|
|
Alpha virt. eigenvalues -- 2.07749 2.17333 2.17333 2.29804 2.29804
|
|
Alpha virt. eigenvalues -- 2.30249 2.33778 2.36278 2.53679 2.73508
|
|
Alpha virt. eigenvalues -- 2.73508 2.84483 2.84483 3.01525 3.02216
|
|
Alpha virt. eigenvalues -- 3.04008 3.23764 3.23764 3.27043 3.27043
|
|
Alpha virt. eigenvalues -- 3.62061 3.62061 3.68055 3.70339 3.70339
|
|
Alpha virt. eigenvalues -- 3.77308 3.77800 3.77800 3.86895 3.86895
|
|
Alpha virt. eigenvalues -- 3.91519 4.01250 4.11776 4.11776 4.13609
|
|
Alpha virt. eigenvalues -- 4.32510 4.34485 4.34485 4.41773 4.41773
|
|
Alpha virt. eigenvalues -- 4.53560 4.57558 4.57558 4.63167 4.63756
|
|
Alpha virt. eigenvalues -- 4.70414 4.72449 4.72449 4.85300 4.93264
|
|
Alpha virt. eigenvalues -- 4.93264 4.96116 5.14742 5.20317 5.20317
|
|
Alpha virt. eigenvalues -- 5.23736 5.23736 5.26724 5.31136 5.31136
|
|
Alpha virt. eigenvalues -- 5.31953 5.37607 5.37607 5.47893 5.47893
|
|
Alpha virt. eigenvalues -- 5.49189 5.49189 5.96404 6.04320 6.04320
|
|
Alpha virt. eigenvalues -- 6.28380 6.28380 6.57938 6.58374 6.65025
|
|
Alpha virt. eigenvalues -- 6.91192 6.91550 6.91550 7.20808 7.20808
|
|
Alpha virt. eigenvalues -- 7.27845 7.33488 7.33488 7.52374 7.52374
|
|
Alpha virt. eigenvalues -- 7.84994 7.98645 8.24590 8.24590 8.75237
|
|
Alpha virt. eigenvalues -- 8.76187 8.76876 8.76876 8.84561 9.03831
|
|
Alpha virt. eigenvalues -- 9.03831 9.42641 9.53085 9.53085 9.62854
|
|
Alpha virt. eigenvalues -- 9.78175 9.78175 9.95613 10.10389 10.10389
|
|
Alpha virt. eigenvalues -- 10.11884 10.11884 10.15091 10.23389 10.55768
|
|
Alpha virt. eigenvalues -- 10.55768 10.88956 10.88956 11.06306 11.12472
|
|
Alpha virt. eigenvalues -- 11.12472 11.44582 11.44582 11.44902 11.66511
|
|
Alpha virt. eigenvalues -- 12.59567 12.59567 12.72155 12.74231 12.74231
|
|
Alpha virt. eigenvalues -- 12.77987 12.77987 12.78413 12.80106 12.81617
|
|
Alpha virt. eigenvalues -- 12.81617 12.83611 12.83611 12.84105 12.85803
|
|
Alpha virt. eigenvalues -- 12.85803 12.98363 12.98363 13.02144 13.40398
|
|
Alpha virt. eigenvalues -- 13.48992 13.48992 13.51092 13.64959 13.66710
|
|
Alpha virt. eigenvalues -- 13.66710 13.80730 13.91780 13.94933 13.94933
|
|
Alpha virt. eigenvalues -- 13.99901 13.99901 14.00840 14.00840 14.13716
|
|
Alpha virt. eigenvalues -- 14.20524 14.22342 14.22342 14.23896 14.23896
|
|
Alpha virt. eigenvalues -- 14.29604 14.56032 14.60305 14.60305 14.66207
|
|
Alpha virt. eigenvalues -- 14.66260 14.77103 14.77103 15.04356 15.19040
|
|
Alpha virt. eigenvalues -- 15.26326 15.26326 15.65091 15.68011 15.68011
|
|
Alpha virt. eigenvalues -- 16.02918 16.23580 16.23580 16.24897 16.24897
|
|
Alpha virt. eigenvalues -- 17.24107 17.28068 17.30104 17.30104 17.43394
|
|
Alpha virt. eigenvalues -- 17.43394 17.93593 17.93593 17.99059 18.24028
|
|
Alpha virt. eigenvalues -- 18.24028 18.52082 18.66109 18.66109 18.94419
|
|
Alpha virt. eigenvalues -- 19.41221 19.41221 20.64734 21.16387 21.16387
|
|
Alpha virt. eigenvalues -- 41.37143
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1')--O (A1')--O (E')--O (E')--O (A2")--O
|
|
Eigenvalues -- -11.23430 -0.94021 -0.58411 -0.58411 -0.37431
|
|
1 1 C 1S 0.56559 -0.10335 0.00000 0.00000 0.00000
|
|
2 2S -0.42014 0.17172 0.00000 0.00000 0.00000
|
|
3 3S 0.07921 -0.02241 0.00000 0.00000 0.00000
|
|
4 4S 0.00279 0.26591 0.00000 0.00000 0.00000
|
|
5 5S 0.00037 0.34872 0.00000 0.00000 0.00000
|
|
6 6S 0.00015 0.09532 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.08982 0.00000
|
|
8 7PY 0.00000 0.00000 0.08982 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.11812
|
|
10 8PX 0.00000 0.00000 0.00000 0.15389 0.00000
|
|
11 8PY 0.00000 0.00000 0.15389 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.21097
|
|
13 9PX 0.00000 0.00000 0.00000 0.22425 0.00000
|
|
14 9PY 0.00000 0.00000 0.22425 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.32946
|
|
16 10PX 0.00000 0.00000 0.00000 0.14754 0.00000
|
|
17 10PY 0.00000 0.00000 0.14754 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.33673
|
|
19 11PX 0.00000 0.00000 0.00000 0.03405 0.00000
|
|
20 11PY 0.00000 0.00000 0.03405 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.18682
|
|
22 12D 0 0.00012 -0.00130 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 -0.00230 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 -0.00230 0.00000
|
|
27 13D 0 -0.00026 -0.00566 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 -0.00836 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 -0.00836 0.00000
|
|
32 14D 0 0.00005 -0.01010 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 -0.01879 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 -0.01879 0.00000
|
|
37 15D 0 -0.00001 -0.00248 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 -0.00791 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 -0.00791 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00065
|
|
43 16F+1 0.00000 0.00000 0.00000 -0.00041 0.00000
|
|
44 16F-1 0.00000 0.00000 -0.00041 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 -0.00010 -0.00104 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00124
|
|
50 17F+1 0.00000 0.00000 0.00000 -0.00291 0.00000
|
|
51 17F-1 0.00000 0.00000 -0.00291 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 -0.00016 -0.00397 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00338
|
|
57 18F+1 0.00000 0.00000 0.00000 -0.00234 0.00000
|
|
58 18F-1 0.00000 0.00000 -0.00234 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00004 -0.00229 0.00000 0.00000 0.00000
|
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63 19G 0 0.00004 0.00023 0.00000 0.00000 0.00000
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64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 19G+2 0.00000 0.00000 0.00014 0.00000 0.00000
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67 19G-2 0.00000 0.00000 0.00000 0.00014 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 19G-3 0.00000 0.00000 0.00000 0.00000 -0.00029
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70 19G+4 0.00000 0.00000 0.00040 0.00000 0.00000
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71 19G-4 0.00000 0.00000 0.00000 -0.00040 0.00000
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72 20G 0 0.00002 0.00068 0.00000 0.00000 0.00000
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73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 20G+2 0.00000 0.00000 0.00062 0.00000 0.00000
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76 20G-2 0.00000 0.00000 0.00000 0.00062 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00000 0.00000 -0.00066
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79 20G+4 0.00000 0.00000 0.00273 0.00000 0.00000
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80 20G-4 0.00000 0.00000 0.00000 -0.00273 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00020
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82 21H+1 0.00000 0.00000 0.00000 0.00022 0.00000
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83 21H-1 0.00000 0.00000 0.00022 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00003 0.00024 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 -0.00007 0.00000
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91 21H-5 0.00000 0.00000 0.00007 0.00000 0.00000
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92 2 H 1S 0.00007 0.02247 0.04050 0.00000 0.00000
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93 2S 0.00009 0.05129 0.09360 0.00000 0.00000
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94 3S 0.00040 0.10422 0.19797 0.00000 0.00000
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95 4S -0.00008 0.06336 0.19368 0.00000 0.00000
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96 5S 0.00000 0.00352 0.03726 0.00000 0.00000
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97 6PX 0.00000 0.00000 0.00000 0.00053 0.00000
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98 6PY -0.00002 -0.00103 -0.00125 0.00000 0.00000
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99 6PZ 0.00000 0.00000 0.00000 0.00000 0.00098
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100 7PX 0.00000 0.00000 0.00000 0.00185 0.00000
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101 7PY -0.00002 -0.00353 -0.00437 0.00000 0.00000
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102 7PZ 0.00000 0.00000 0.00000 0.00000 0.00352
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103 8PX 0.00000 0.00000 0.00000 0.00567 0.00000
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104 8PY -0.00021 -0.01622 -0.02055 0.00000 0.00000
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105 8PZ 0.00000 0.00000 0.00000 0.00000 0.01437
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106 9PX 0.00000 0.00000 0.00000 0.00648 0.00000
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107 9PY 0.00001 -0.00861 -0.02035 0.00000 0.00000
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108 9PZ 0.00000 0.00000 0.00000 0.00000 0.01766
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109 10D 0 0.00000 -0.00013 -0.00007 0.00000 0.00000
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110 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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111 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00039
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112 10D+2 0.00000 -0.00024 -0.00020 0.00000 0.00000
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113 10D-2 0.00000 0.00000 0.00000 -0.00031 0.00000
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114 11D 0 -0.00003 -0.00096 -0.00182 0.00000 0.00000
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115 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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116 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00181
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117 11D+2 -0.00004 -0.00150 -0.00289 0.00000 0.00000
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118 11D-2 0.00000 0.00000 0.00000 -0.00061 0.00000
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119 12D 0 -0.00002 -0.00143 -0.00276 0.00000 0.00000
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120 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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121 12D-1 0.00000 0.00000 0.00000 0.00000 -0.00351
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122 12D+2 -0.00005 -0.00263 -0.00462 0.00000 0.00000
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123 12D-2 0.00000 0.00000 0.00000 -0.00119 0.00000
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124 13F 0 0.00000 0.00000 0.00000 0.00000 -0.00013
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125 13F+1 0.00000 0.00000 0.00000 -0.00002 0.00000
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126 13F-1 0.00000 0.00012 0.00016 0.00000 0.00000
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127 13F+2 0.00000 0.00000 0.00000 0.00000 -0.00017
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128 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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129 13F+3 0.00000 0.00000 0.00000 -0.00012 0.00000
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130 13F-3 0.00001 0.00014 0.00025 0.00000 0.00000
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131 14F 0 0.00000 0.00000 0.00000 0.00000 -0.00039
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132 14F+1 0.00000 0.00000 0.00000 -0.00015 0.00000
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133 14F-1 0.00001 0.00034 0.00121 0.00000 0.00000
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134 14F+2 0.00000 0.00000 0.00000 0.00000 -0.00051
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135 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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136 14F+3 0.00000 0.00000 0.00000 -0.00006 0.00000
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137 14F-3 0.00002 0.00039 0.00126 0.00000 0.00000
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138 15G 0 0.00000 0.00003 0.00009 0.00000 0.00000
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139 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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140 15G-1 0.00000 0.00000 0.00000 0.00000 0.00007
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141 15G+2 0.00001 0.00005 0.00014 0.00000 0.00000
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142 15G-2 0.00000 0.00000 0.00000 0.00003 0.00000
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143 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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144 15G-3 0.00000 0.00000 0.00000 0.00000 0.00006
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145 15G+4 0.00001 0.00006 0.00019 0.00000 0.00000
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|
146 15G-4 0.00000 0.00000 0.00000 0.00001 0.00000
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|
147 3 H 1S 0.00007 0.02247 -0.02025 0.03507 0.00000
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|
148 2S 0.00009 0.05129 -0.04680 0.08106 0.00000
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|
149 3S 0.00040 0.10422 -0.09898 0.17145 0.00000
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|
150 4S -0.00008 0.06336 -0.09684 0.16773 0.00000
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|
151 5S 0.00000 0.00352 -0.01863 0.03226 0.00000
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|
152 6PX -0.00002 -0.00090 0.00077 -0.00080 0.00000
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|
153 6PY 0.00001 0.00052 0.00008 0.00077 0.00000
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|
154 6PZ 0.00000 0.00000 0.00000 0.00000 0.00098
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|
155 7PX -0.00001 -0.00305 0.00269 -0.00281 0.00000
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|
156 7PY 0.00001 0.00176 0.00029 0.00269 0.00000
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|
157 7PZ 0.00000 0.00000 0.00000 0.00000 0.00352
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|
158 8PX -0.00018 -0.01405 0.01135 -0.01399 0.00000
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|
159 8PY 0.00010 0.00811 -0.00089 0.01135 0.00000
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|
160 8PZ 0.00000 0.00000 0.00000 0.00000 0.01437
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|
161 9PX 0.00001 -0.00746 0.01162 -0.01364 0.00000
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162 9PY -0.00001 0.00431 -0.00023 0.01162 0.00000
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163 9PZ 0.00000 0.00000 0.00000 0.00000 0.01766
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164 10D 0 0.00000 -0.00013 0.00004 -0.00006 0.00000
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165 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00034
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166 10D-1 0.00000 0.00000 0.00000 0.00000 0.00020
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167 10D+2 0.00000 0.00012 -0.00028 -0.00005 0.00000
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|
168 10D-2 0.00000 -0.00020 -0.00005 -0.00023 0.00000
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169 11D 0 -0.00003 -0.00096 0.00091 -0.00158 0.00000
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170 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00157
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171 11D-1 0.00000 0.00000 0.00000 0.00000 0.00090
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172 11D+2 0.00002 0.00075 -0.00118 0.00099 0.00000
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|
173 11D-2 -0.00004 -0.00130 0.00099 -0.00232 0.00000
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174 12D 0 -0.00002 -0.00143 0.00138 -0.00239 0.00000
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175 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00304
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176 12D-1 0.00000 0.00000 0.00000 0.00000 0.00175
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177 12D+2 0.00002 0.00132 -0.00205 0.00149 0.00000
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178 12D-2 -0.00004 -0.00228 0.00149 -0.00377 0.00000
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179 13F 0 0.00000 0.00000 0.00000 0.00000 -0.00013
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180 13F+1 0.00000 0.00010 -0.00008 0.00011 0.00000
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181 13F-1 0.00000 -0.00006 0.00002 -0.00008 0.00000
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182 13F+2 0.00000 0.00000 0.00000 0.00000 0.00009
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183 13F-2 0.00000 0.00000 0.00000 0.00000 -0.00015
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184 13F+3 0.00000 0.00000 0.00010 0.00006 0.00000
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185 13F-3 0.00001 0.00014 -0.00013 0.00022 0.00000
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186 14F 0 0.00000 0.00000 0.00000 0.00000 -0.00039
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187 14F+1 0.00001 0.00030 -0.00059 0.00087 0.00000
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|
188 14F-1 -0.00001 -0.00017 0.00019 -0.00059 0.00000
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|
189 14F+2 0.00000 0.00000 0.00000 0.00000 0.00026
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|
190 14F-2 0.00000 0.00000 0.00000 0.00000 -0.00044
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|
191 14F+3 0.00000 0.00000 0.00006 0.00003 0.00000
|
|
192 14F-3 0.00002 0.00039 -0.00063 0.00109 0.00000
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|
193 15G 0 0.00000 0.00003 -0.00005 0.00008 0.00000
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|
194 15G+1 0.00000 0.00000 0.00000 0.00000 0.00006
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|
195 15G-1 0.00000 0.00000 0.00000 0.00000 -0.00003
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|
196 15G+2 0.00000 -0.00002 0.00006 -0.00005 0.00000
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|
197 15G-2 0.00001 0.00004 -0.00005 0.00011 0.00000
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|
198 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
199 15G-3 0.00000 0.00000 0.00000 0.00000 0.00006
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|
200 15G+4 -0.00001 -0.00003 0.00004 -0.00009 0.00000
|
|
201 15G-4 -0.00001 -0.00005 0.00009 -0.00014 0.00000
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|
202 4 H 1S 0.00007 0.02247 -0.02025 -0.03507 0.00000
|
|
203 2S 0.00009 0.05129 -0.04680 -0.08106 0.00000
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|
204 3S 0.00040 0.10422 -0.09898 -0.17145 0.00000
|
|
205 4S -0.00008 0.06336 -0.09684 -0.16773 0.00000
|
|
206 5S 0.00000 0.00352 -0.01863 -0.03226 0.00000
|
|
207 6PX 0.00002 0.00090 -0.00077 -0.00080 0.00000
|
|
208 6PY 0.00001 0.00052 0.00008 -0.00077 0.00000
|
|
209 6PZ 0.00000 0.00000 0.00000 0.00000 0.00098
|
|
210 7PX 0.00001 0.00305 -0.00269 -0.00281 0.00000
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|
211 7PY 0.00001 0.00176 0.00029 -0.00269 0.00000
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|
212 7PZ 0.00000 0.00000 0.00000 0.00000 0.00352
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|
213 8PX 0.00018 0.01405 -0.01135 -0.01399 0.00000
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|
214 8PY 0.00010 0.00811 -0.00089 -0.01135 0.00000
|
|
215 8PZ 0.00000 0.00000 0.00000 0.00000 0.01437
|
|
216 9PX -0.00001 0.00746 -0.01162 -0.01364 0.00000
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|
217 9PY -0.00001 0.00431 -0.00023 -0.01162 0.00000
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|
218 9PZ 0.00000 0.00000 0.00000 0.00000 0.01766
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219 10D 0 0.00000 -0.00013 0.00004 0.00006 0.00000
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220 10D+1 0.00000 0.00000 0.00000 0.00000 0.00034
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221 10D-1 0.00000 0.00000 0.00000 0.00000 0.00020
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|
222 10D+2 0.00000 0.00012 -0.00028 0.00005 0.00000
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|
223 10D-2 0.00000 0.00020 0.00005 -0.00023 0.00000
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|
224 11D 0 -0.00003 -0.00096 0.00091 0.00158 0.00000
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|
225 11D+1 0.00000 0.00000 0.00000 0.00000 0.00157
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|
226 11D-1 0.00000 0.00000 0.00000 0.00000 0.00090
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|
227 11D+2 0.00002 0.00075 -0.00118 -0.00099 0.00000
|
|
228 11D-2 0.00004 0.00130 -0.00099 -0.00232 0.00000
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|
229 12D 0 -0.00002 -0.00143 0.00138 0.00239 0.00000
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|
230 12D+1 0.00000 0.00000 0.00000 0.00000 0.00304
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|
231 12D-1 0.00000 0.00000 0.00000 0.00000 0.00175
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|
232 12D+2 0.00002 0.00132 -0.00205 -0.00149 0.00000
|
|
233 12D-2 0.00004 0.00228 -0.00149 -0.00377 0.00000
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|
234 13F 0 0.00000 0.00000 0.00000 0.00000 -0.00013
|
|
235 13F+1 0.00000 -0.00010 0.00008 0.00011 0.00000
|
|
236 13F-1 0.00000 -0.00006 0.00002 0.00008 0.00000
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237 13F+2 0.00000 0.00000 0.00000 0.00000 0.00009
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|
238 13F-2 0.00000 0.00000 0.00000 0.00000 0.00015
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|
239 13F+3 0.00000 0.00000 -0.00010 0.00006 0.00000
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|
240 13F-3 0.00001 0.00014 -0.00013 -0.00022 0.00000
|
|
241 14F 0 0.00000 0.00000 0.00000 0.00000 -0.00039
|
|
242 14F+1 -0.00001 -0.00030 0.00059 0.00087 0.00000
|
|
243 14F-1 -0.00001 -0.00017 0.00019 0.00059 0.00000
|
|
244 14F+2 0.00000 0.00000 0.00000 0.00000 0.00026
|
|
245 14F-2 0.00000 0.00000 0.00000 0.00000 0.00044
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246 14F+3 0.00000 0.00000 -0.00006 0.00003 0.00000
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|
247 14F-3 0.00002 0.00039 -0.00063 -0.00109 0.00000
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248 15G 0 0.00000 0.00003 -0.00005 -0.00008 0.00000
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|
249 15G+1 0.00000 0.00000 0.00000 0.00000 -0.00006
|
|
250 15G-1 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
251 15G+2 0.00000 -0.00002 0.00006 0.00005 0.00000
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|
252 15G-2 -0.00001 -0.00004 0.00005 0.00011 0.00000
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|
253 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
254 15G-3 0.00000 0.00000 0.00000 0.00000 0.00006
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|
255 15G+4 -0.00001 -0.00003 0.00004 0.00009 0.00000
|
|
256 15G-4 0.00001 0.00005 -0.00009 -0.00014 0.00000
|
|
6 7 8 9 10
|
|
(A1')--V (E')--V (E')--V (E')--V (E')--V
|
|
Eigenvalues -- 0.09910 0.14459 0.14459 0.21740 0.21740
|
|
1 1 C 1S -0.03594 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.05440 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.03754 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -0.03747 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 1.66037 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 4.48993 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.03085 0.00000 -0.00144 0.00000
|
|
8 7PY 0.00000 0.00000 0.03085 0.00000 0.00144
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.19463 0.00000 -0.06471 0.00000
|
|
11 8PY 0.00000 0.00000 0.19463 0.00000 0.06471
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 -1.60115 0.00000 1.33061 0.00000
|
|
14 9PY 0.00000 0.00000 -1.60115 0.00000 -1.33061
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 -5.41030 0.00000 2.29366 0.00000
|
|
17 10PY 0.00000 0.00000 -5.41030 0.00000 -2.29366
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 1.17582 0.00000 3.98437 0.00000
|
|
20 11PY 0.00000 0.00000 1.17582 0.00000 -3.98437
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00025 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 -0.00402 0.00000 -0.00935
|
|
26 12D-2 0.00000 -0.00402 0.00000 0.00935 0.00000
|
|
27 13D 0 0.00255 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00912 0.00000 0.04218
|
|
31 13D-2 0.00000 0.00912 0.00000 -0.04218 0.00000
|
|
32 14D 0 -0.15667 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.78563 0.00000 0.35295
|
|
36 14D-2 0.00000 0.78563 0.00000 -0.35295 0.00000
|
|
37 15D 0 -0.36344 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 1.66927 0.00000 1.06919
|
|
41 15D-2 0.00000 1.66927 0.00000 -1.06919 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 -0.00503 0.00000 -0.00044 0.00000
|
|
44 16F-1 0.00000 0.00000 -0.00503 0.00000 0.00044
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00008 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.08972 0.00000 -0.05517 0.00000
|
|
51 17F-1 0.00000 0.00000 0.08972 0.00000 0.05517
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 -0.03196 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.26378 0.00000 -0.10282 0.00000
|
|
58 18F-1 0.00000 0.00000 0.26378 0.00000 0.10282
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 -0.19808 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00048 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 -0.00155 0.00000 -0.00061
|
|
67 19G-2 0.00000 -0.00155 0.00000 0.00061 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 -0.00117 0.00000 -0.00728
|
|
71 19G-4 0.00000 0.00117 0.00000 -0.00728 0.00000
|
|
72 20G 0 0.01199 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 -0.04133 0.00000 -0.01352
|
|
76 20G-2 0.00000 -0.04133 0.00000 0.01352 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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79 20G+4 0.00000 0.00000 -0.09301 0.00000 -0.03305
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80 20G-4 0.00000 0.09301 0.00000 -0.03305 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 -0.00490 0.00000 0.00222 0.00000
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83 21H-1 0.00000 0.00000 -0.00490 0.00000 -0.00222
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00246 0.00000 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00127 0.00000 0.00978 0.00000
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91 21H-5 0.00000 0.00000 -0.00127 0.00000 0.00978
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92 2 H 1S -0.00237 0.00000 0.00433 0.00000 0.01338
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93 2S 0.03589 0.00000 -0.05836 0.00000 -0.06754
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94 3S -0.47242 0.00000 1.67128 0.00000 0.98395
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95 4S -0.78456 0.00000 7.36327 0.00000 4.45276
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96 5S -1.36944 0.00000 -4.21862 0.00000 3.28544
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97 6PX 0.00000 0.00050 0.00000 0.00393 0.00000
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98 6PY -0.00306 0.00000 -0.00261 0.00000 -0.00297
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99 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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100 7PX 0.00000 -0.00157 0.00000 -0.01021 0.00000
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101 7PY 0.00693 0.00000 0.01828 0.00000 0.03578
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102 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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103 8PX 0.00000 0.06147 0.00000 0.00874 0.00000
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104 8PY 0.06735 0.00000 -0.70026 0.00000 -0.45842
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105 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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106 9PX 0.00000 -0.12614 0.00000 0.09693 0.00000
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107 9PY 0.37381 0.00000 -2.06445 0.00000 -1.35562
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108 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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109 10D 0 -0.00066 0.00000 0.00295 0.00000 0.00468
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110 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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111 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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112 10D+2 -0.00106 0.00000 0.00262 0.00000 0.00378
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113 10D-2 0.00000 0.00167 0.00000 -0.00483 0.00000
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114 11D 0 0.00670 0.00000 -0.03105 0.00000 -0.02787
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115 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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116 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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117 11D+2 0.00938 0.00000 -0.04491 0.00000 -0.02923
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118 11D-2 0.00000 -0.01737 0.00000 0.03121 0.00000
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119 12D 0 0.00275 0.00000 -0.13635 0.00000 -0.11942
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120 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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121 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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122 12D+2 0.03203 0.00000 -0.27352 0.00000 -0.24935
|
|
123 12D-2 0.00000 -0.00074 0.00000 -0.02569 0.00000
|
|
124 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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125 13F+1 0.00000 -0.00012 0.00000 0.00047 0.00000
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|
126 13F-1 -0.00083 0.00000 0.00121 0.00000 0.00030
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127 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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128 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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129 13F+3 0.00000 -0.00170 0.00000 0.00108 0.00000
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130 13F-3 0.00037 0.00000 0.00131 0.00000 -0.00079
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131 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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132 14F+1 0.00000 -0.00029 0.00000 0.00171 0.00000
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133 14F-1 -0.00058 0.00000 0.01631 0.00000 0.02745
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134 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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135 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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136 14F+3 0.00000 -0.00353 0.00000 0.01413 0.00000
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|
137 14F-3 -0.00759 0.00000 0.02753 0.00000 0.03254
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|
138 15G 0 -0.00028 0.00000 0.00053 0.00000 0.00162
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139 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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140 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
141 15G+2 -0.00036 0.00000 0.00082 0.00000 0.00201
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|
142 15G-2 0.00000 -0.00040 0.00000 -0.00013 0.00000
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143 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
144 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
145 15G+4 -0.00041 0.00000 0.00114 0.00000 0.00090
|
|
146 15G-4 0.00000 0.00071 0.00000 -0.00174 0.00000
|
|
147 3 H 1S -0.00237 0.00375 -0.00217 -0.01159 -0.00669
|
|
148 2S 0.03589 -0.05054 0.02918 0.05850 0.03377
|
|
149 3S -0.47242 1.44738 -0.83564 -0.85212 -0.49197
|
|
150 4S -0.78456 6.37678 -3.68163 -3.85621 -2.22638
|
|
151 5S -1.36944 -3.65344 2.10931 -2.84527 -1.64272
|
|
152 6PX -0.00265 -0.00183 0.00135 0.00321 -0.00041
|
|
153 6PY 0.00153 0.00135 -0.00028 0.00041 -0.00369
|
|
154 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
155 7PX 0.00600 0.01332 -0.00860 -0.02939 -0.01107
|
|
156 7PY -0.00347 -0.00860 0.00339 0.01107 0.01660
|
|
157 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
158 8PX 0.05832 -0.50983 0.32984 0.34600 0.19472
|
|
159 8PY -0.03367 0.32984 -0.12897 -0.19472 -0.12116
|
|
160 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 9PX 0.32373 -1.57987 0.83931 1.04095 0.54503
|
|
162 9PY -0.18691 0.83931 -0.61072 -0.54503 -0.41160
|
|
163 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
164 10D 0 -0.00066 0.00255 -0.00147 -0.00405 -0.00234
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|
165 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
166 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
167 10D+2 0.00053 -0.00041 0.00191 -0.00045 0.00456
|
|
168 10D-2 -0.00092 0.00238 -0.00041 -0.00404 0.00045
|
|
169 11D 0 0.00670 -0.02689 0.01552 0.02414 0.01394
|
|
170 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
171 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
172 11D+2 -0.00469 0.01192 -0.02426 0.00086 -0.03071
|
|
173 11D-2 0.00813 -0.03802 0.01192 0.02972 -0.00086
|
|
174 12D 0 0.00275 -0.11808 0.06818 0.10342 0.05971
|
|
175 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
176 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
177 12D+2 -0.01601 0.11812 -0.06893 -0.11910 -0.04307
|
|
178 12D-2 0.02774 -0.20532 0.11812 0.18059 0.11910
|
|
179 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
180 13F+1 -0.00072 0.00088 -0.00058 -0.00011 -0.00034
|
|
181 13F-1 0.00042 -0.00058 0.00021 0.00034 -0.00028
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|
182 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
183 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
184 13F+3 0.00000 0.00085 0.00147 -0.00054 0.00093
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|
185 13F-3 0.00037 0.00113 -0.00065 0.00069 0.00040
|
|
186 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
187 14F+1 -0.00050 0.01216 -0.00719 -0.02016 -0.01263
|
|
188 14F-1 0.00029 -0.00719 0.00386 0.01263 0.00558
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|
189 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
190 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
191 14F+3 0.00000 0.00176 0.00306 -0.00706 0.01224
|
|
192 14F-3 -0.00759 0.02384 -0.01377 -0.02818 -0.01627
|
|
193 15G 0 -0.00028 0.00046 -0.00027 -0.00140 -0.00081
|
|
194 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
195 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
196 15G+2 0.00018 -0.00053 -0.00010 0.00081 0.00060
|
|
197 15G-2 -0.00031 0.00051 -0.00053 -0.00154 -0.00081
|
|
198 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
199 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
200 15G+4 0.00020 -0.00080 -0.00025 0.00114 -0.00108
|
|
201 15G-4 0.00035 -0.00068 0.00080 0.00024 0.00114
|
|
202 4 H 1S -0.00237 -0.00375 -0.00217 0.01159 -0.00669
|
|
203 2S 0.03589 0.05054 0.02918 -0.05850 0.03377
|
|
204 3S -0.47242 -1.44738 -0.83564 0.85212 -0.49197
|
|
205 4S -0.78456 -6.37678 -3.68163 3.85621 -2.22638
|
|
206 5S -1.36944 3.65344 2.10931 2.84527 -1.64272
|
|
207 6PX 0.00265 -0.00183 -0.00135 0.00321 0.00041
|
|
208 6PY 0.00153 -0.00135 -0.00028 -0.00041 -0.00369
|
|
209 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
210 7PX -0.00600 0.01332 0.00860 -0.02939 0.01107
|
|
211 7PY -0.00347 0.00860 0.00339 -0.01107 0.01660
|
|
212 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
213 8PX -0.05832 -0.50983 -0.32984 0.34600 -0.19472
|
|
214 8PY -0.03367 -0.32984 -0.12897 0.19472 -0.12116
|
|
215 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 9PX -0.32373 -1.57987 -0.83931 1.04095 -0.54503
|
|
217 9PY -0.18691 -0.83931 -0.61072 0.54503 -0.41160
|
|
218 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
219 10D 0 -0.00066 -0.00255 -0.00147 0.00405 -0.00234
|
|
220 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
221 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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222 10D+2 0.00053 0.00041 0.00191 0.00045 0.00456
|
|
223 10D-2 0.00092 0.00238 0.00041 -0.00404 -0.00045
|
|
224 11D 0 0.00670 0.02689 0.01552 -0.02414 0.01394
|
|
225 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 11D+2 -0.00469 -0.01192 -0.02426 -0.00086 -0.03071
|
|
228 11D-2 -0.00813 -0.03802 -0.01192 0.02972 0.00086
|
|
229 12D 0 0.00275 0.11808 0.06818 -0.10342 0.05971
|
|
230 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
232 12D+2 -0.01601 -0.11812 -0.06893 0.11910 -0.04307
|
|
233 12D-2 -0.02774 -0.20532 -0.11812 0.18059 -0.11910
|
|
234 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
235 13F+1 0.00072 0.00088 0.00058 -0.00011 0.00034
|
|
236 13F-1 0.00042 0.00058 0.00021 -0.00034 -0.00028
|
|
237 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
238 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
239 13F+3 0.00000 0.00085 -0.00147 -0.00054 -0.00093
|
|
240 13F-3 0.00037 -0.00113 -0.00065 -0.00069 0.00040
|
|
241 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
242 14F+1 0.00050 0.01216 0.00719 -0.02016 0.01263
|
|
243 14F-1 0.00029 0.00719 0.00386 -0.01263 0.00558
|
|
244 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
245 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
246 14F+3 0.00000 0.00176 -0.00306 -0.00706 -0.01224
|
|
247 14F-3 -0.00759 -0.02384 -0.01377 0.02818 -0.01627
|
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248 15G 0 -0.00028 -0.00046 -0.00027 0.00140 -0.00081
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|
249 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
250 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
251 15G+2 0.00018 0.00053 -0.00010 -0.00081 0.00060
|
|
252 15G-2 0.00031 0.00051 0.00053 -0.00154 0.00081
|
|
253 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
254 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
255 15G+4 0.00020 0.00080 -0.00025 -0.00114 -0.00108
|
|
256 15G-4 -0.00035 -0.00068 -0.00080 0.00024 -0.00114
|
|
11 12 13 14 15
|
|
(A2")--V (A1')--V (A1')--V (E')--V (E')--V
|
|
Eigenvalues -- 0.21930 0.29406 0.41687 0.44812 0.44812
|
|
1 1 C 1S 0.00000 -0.00482 0.06600 0.00000 0.00000
|
|
2 2S 0.00000 -0.02846 -0.14728 0.00000 0.00000
|
|
3 3S 0.00000 -0.19827 -0.09353 0.00000 0.00000
|
|
4 4S 0.00000 -0.30955 -1.04343 0.00000 0.00000
|
|
5 5S 0.00000 11.55257 7.70116 0.00000 0.00000
|
|
6 6S 0.00000 14.88970 11.28001 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 -0.08662 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 -0.08662
|
|
9 7PZ -0.04667 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.10490 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.10490
|
|
12 8PZ -0.16964 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 -2.73629 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 -2.73629
|
|
15 9PZ 0.12782 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 -11.37006 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 -11.37006
|
|
18 10PZ -1.24277 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 2.49443 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 2.49443
|
|
21 11PZ 1.60716 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.01062 0.00102 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 -0.00358
|
|
26 12D-2 0.00000 0.00000 0.00000 -0.00358 0.00000
|
|
27 13D 0 0.00000 -0.03876 -0.00825 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 -0.03562
|
|
31 13D-2 0.00000 0.00000 0.00000 -0.03562 0.00000
|
|
32 14D 0 0.00000 -0.76042 -0.80948 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 1.40752
|
|
36 14D-2 0.00000 0.00000 0.00000 1.40752 0.00000
|
|
37 15D 0 0.00000 -1.52386 -1.69973 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 2.96863
|
|
41 15D-2 0.00000 0.00000 0.00000 2.96863 0.00000
|
|
42 16F 0 -0.00139 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 -0.01257 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 -0.01257
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00375 0.00687 0.00000 0.00000
|
|
49 17F 0 -0.00490 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.15227 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.15227
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 -0.19039 -0.18118 0.00000 0.00000
|
|
56 18F 0 0.05286 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.51579 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.51579
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 -0.26217 -0.80491 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00339 0.00196 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 -0.00279
|
|
67 19G-2 0.00000 0.00000 0.00000 -0.00279 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 -0.00649 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00265
|
|
71 19G-4 0.00000 0.00000 0.00000 -0.00265 0.00000
|
|
72 20G 0 0.00000 0.04229 0.05799 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 -0.08672
|
|
76 20G-2 0.00000 0.00000 0.00000 -0.08672 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.01857 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 -0.17595
|
|
80 20G-4 0.00000 0.00000 0.00000 0.17595 0.00000
|
|
81 21H 0 0.00072 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 -0.00956 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 -0.00956
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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87 21H-3 0.00000 0.00285 0.00956 0.00000 0.00000
|
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
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90 21H+5 0.00000 0.00000 0.00000 0.01313 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 -0.01313
|
|
92 2 H 1S 0.00000 -0.01346 0.00761 0.00000 0.00791
|
|
93 2S 0.00000 0.08677 0.15931 0.00000 -0.05294
|
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94 3S 0.00000 -1.22530 -1.90643 0.00000 3.01227
|
|
95 4S 0.00000 -7.76780 -3.75977 0.00000 13.43784
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|
96 5S 0.00000 -1.09312 -1.68532 0.00000 -4.97288
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97 6PX 0.00000 0.00000 0.00000 0.00220 0.00000
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98 6PY 0.00000 0.00510 -0.00394 0.00000 0.00195
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99 6PZ 0.00249 0.00000 0.00000 0.00000 0.00000
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100 7PX 0.00000 0.00000 0.00000 -0.01922 0.00000
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101 7PY 0.00000 -0.04837 0.01795 0.00000 0.01365
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102 7PZ -0.01303 0.00000 0.00000 0.00000 0.00000
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103 8PX 0.00000 0.00000 0.00000 0.10263 0.00000
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104 8PY 0.00000 0.61189 0.48815 0.00000 -1.09356
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105 8PZ 0.04692 0.00000 0.00000 0.00000 0.00000
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106 9PX 0.00000 0.00000 0.00000 -0.29747 0.00000
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107 9PY 0.00000 2.51417 1.76282 0.00000 -3.42185
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108 9PZ 0.00674 0.00000 0.00000 0.00000 0.00000
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109 10D 0 0.00000 0.00156 -0.00222 0.00000 0.00254
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110 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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111 10D-1 -0.00293 0.00000 0.00000 0.00000 0.00000
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112 10D+2 0.00000 -0.00371 -0.00342 0.00000 0.00310
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113 10D-2 0.00000 0.00000 0.00000 -0.00030 0.00000
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|
114 11D 0 0.00000 0.00689 0.03006 0.00000 -0.04459
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115 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
116 11D-1 0.01341 0.00000 0.00000 0.00000 0.00000
|
|
117 11D+2 0.00000 0.03966 0.04581 0.00000 -0.07655
|
|
118 11D-2 0.00000 0.00000 0.00000 -0.00468 0.00000
|
|
119 12D 0 0.00000 0.26134 0.04840 0.00000 -0.18741
|
|
120 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
121 12D-1 -0.03209 0.00000 0.00000 0.00000 0.00000
|
|
122 12D+2 0.00000 0.33192 0.17193 0.00000 -0.36464
|
|
123 12D-2 0.00000 0.00000 0.00000 -0.01815 0.00000
|
|
124 13F 0 -0.00040 0.00000 0.00000 0.00000 0.00000
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|
125 13F+1 0.00000 0.00000 0.00000 0.00042 0.00000
|
|
126 13F-1 0.00000 -0.00024 -0.00346 0.00000 0.00285
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|
127 13F+2 -0.00070 0.00000 0.00000 0.00000 0.00000
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|
128 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
129 13F+3 0.00000 0.00000 0.00000 -0.00201 0.00000
|
|
130 13F-3 0.00000 -0.00261 -0.00070 0.00000 0.00407
|
|
131 14F 0 0.00590 0.00000 0.00000 0.00000 0.00000
|
|
132 14F+1 0.00000 0.00000 0.00000 0.00090 0.00000
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|
133 14F-1 0.00000 -0.03841 -0.00577 0.00000 0.00878
|
|
134 14F+2 0.00698 0.00000 0.00000 0.00000 0.00000
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|
135 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
136 14F+3 0.00000 0.00000 0.00000 0.00610 0.00000
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|
137 14F-3 0.00000 -0.03362 -0.02598 0.00000 0.02754
|
|
138 15G 0 0.00000 -0.00184 -0.00100 0.00000 -0.00035
|
|
139 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
140 15G-1 -0.00108 0.00000 0.00000 0.00000 0.00000
|
|
141 15G+2 0.00000 -0.00250 -0.00123 0.00000 -0.00009
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|
142 15G-2 0.00000 0.00000 0.00000 -0.00106 0.00000
|
|
143 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
144 15G-3 -0.00045 0.00000 0.00000 0.00000 0.00000
|
|
145 15G+4 0.00000 -0.00332 -0.00172 0.00000 0.00144
|
|
146 15G-4 0.00000 0.00000 0.00000 -0.00015 0.00000
|
|
147 3 H 1S 0.00000 -0.01346 0.00761 0.00685 -0.00396
|
|
148 2S 0.00000 0.08677 0.15931 -0.04585 0.02647
|
|
149 3S 0.00000 -1.22530 -1.90643 2.60870 -1.50614
|
|
150 4S 0.00000 -7.76780 -3.75977 11.63751 -6.71892
|
|
151 5S 0.00000 -1.09312 -1.68532 -4.30664 2.48644
|
|
152 6PX 0.00000 0.00442 -0.00341 0.00201 0.00011
|
|
153 6PY 0.00000 -0.00255 0.00197 0.00011 0.00214
|
|
154 6PZ 0.00249 0.00000 0.00000 0.00000 0.00000
|
|
155 7PX 0.00000 -0.04189 0.01554 0.00543 -0.01423
|
|
156 7PY 0.00000 0.02418 -0.00897 -0.01423 -0.01100
|
|
157 7PZ -0.01303 0.00000 0.00000 0.00000 0.00000
|
|
158 8PX 0.00000 0.52991 0.42275 -0.79451 0.51797
|
|
159 8PY 0.00000 -0.30594 -0.24407 0.51797 -0.19641
|
|
160 8PZ 0.04692 0.00000 0.00000 0.00000 0.00000
|
|
161 9PX 0.00000 2.17734 1.52665 -2.64075 1.35290
|
|
162 9PY 0.00000 -1.25709 -0.88141 1.35290 -1.07856
|
|
163 9PZ 0.00674 0.00000 0.00000 0.00000 0.00000
|
|
164 10D 0 0.00000 0.00156 -0.00222 0.00220 -0.00127
|
|
165 10D+1 -0.00254 0.00000 0.00000 0.00000 0.00000
|
|
166 10D-1 0.00147 0.00000 0.00000 0.00000 0.00000
|
|
167 10D+2 0.00000 0.00186 0.00171 -0.00147 0.00055
|
|
168 10D-2 0.00000 -0.00322 -0.00296 0.00225 -0.00147
|
|
169 11D 0 0.00000 0.00689 0.03006 -0.03862 0.02229
|
|
170 11D+1 0.01161 0.00000 0.00000 0.00000 0.00000
|
|
171 11D-1 -0.00670 0.00000 0.00000 0.00000 0.00000
|
|
172 11D+2 0.00000 -0.01983 -0.02291 0.03112 -0.02265
|
|
173 11D-2 0.00000 0.03435 0.03967 -0.05858 0.03112
|
|
174 12D 0 0.00000 0.26134 0.04840 -0.16231 0.09371
|
|
175 12D+1 -0.02779 0.00000 0.00000 0.00000 0.00000
|
|
176 12D-1 0.01605 0.00000 0.00000 0.00000 0.00000
|
|
177 12D+2 0.00000 -0.16596 -0.08596 0.15003 -0.10477
|
|
178 12D-2 0.00000 0.28745 0.14890 -0.27802 0.15003
|
|
179 13F 0 -0.00040 0.00000 0.00000 0.00000 0.00000
|
|
180 13F+1 0.00000 -0.00021 -0.00299 0.00224 -0.00105
|
|
181 13F-1 0.00000 0.00012 0.00173 -0.00105 0.00103
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|
182 13F+2 0.00035 0.00000 0.00000 0.00000 0.00000
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|
183 13F-2 -0.00061 0.00000 0.00000 0.00000 0.00000
|
|
184 13F+3 0.00000 0.00000 0.00000 0.00101 0.00174
|
|
185 13F-3 0.00000 -0.00261 -0.00070 0.00352 -0.00203
|
|
186 14F 0 0.00590 0.00000 0.00000 0.00000 0.00000
|
|
187 14F+1 0.00000 -0.03326 -0.00500 0.00681 -0.00341
|
|
188 14F-1 0.00000 0.01920 0.00289 -0.00341 0.00287
|
|
189 14F+2 -0.00349 0.00000 0.00000 0.00000 0.00000
|
|
190 14F-2 0.00605 0.00000 0.00000 0.00000 0.00000
|
|
191 14F+3 0.00000 0.00000 0.00000 -0.00305 -0.00529
|
|
192 14F-3 0.00000 -0.03362 -0.02598 0.02385 -0.01377
|
|
193 15G 0 0.00000 -0.00184 -0.00100 -0.00031 0.00018
|
|
194 15G+1 -0.00093 0.00000 0.00000 0.00000 0.00000
|
|
195 15G-1 0.00054 0.00000 0.00000 0.00000 0.00000
|
|
196 15G+2 0.00000 0.00125 0.00061 -0.00042 -0.00082
|
|
197 15G-2 0.00000 -0.00216 -0.00106 -0.00033 -0.00042
|
|
198 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
199 15G-3 -0.00045 0.00000 0.00000 0.00000 0.00000
|
|
200 15G+4 0.00000 0.00166 0.00086 -0.00056 0.00047
|
|
201 15G-4 0.00000 0.00287 0.00149 -0.00112 0.00056
|
|
202 4 H 1S 0.00000 -0.01346 0.00761 -0.00685 -0.00396
|
|
203 2S 0.00000 0.08677 0.15931 0.04585 0.02647
|
|
204 3S 0.00000 -1.22530 -1.90643 -2.60870 -1.50614
|
|
205 4S 0.00000 -7.76780 -3.75977 -11.63751 -6.71892
|
|
206 5S 0.00000 -1.09312 -1.68532 4.30664 2.48644
|
|
207 6PX 0.00000 -0.00442 0.00341 0.00201 -0.00011
|
|
208 6PY 0.00000 -0.00255 0.00197 -0.00011 0.00214
|
|
209 6PZ 0.00249 0.00000 0.00000 0.00000 0.00000
|
|
210 7PX 0.00000 0.04189 -0.01554 0.00543 0.01423
|
|
211 7PY 0.00000 0.02418 -0.00897 0.01423 -0.01100
|
|
212 7PZ -0.01303 0.00000 0.00000 0.00000 0.00000
|
|
213 8PX 0.00000 -0.52991 -0.42275 -0.79451 -0.51797
|
|
214 8PY 0.00000 -0.30594 -0.24407 -0.51797 -0.19641
|
|
215 8PZ 0.04692 0.00000 0.00000 0.00000 0.00000
|
|
216 9PX 0.00000 -2.17734 -1.52665 -2.64075 -1.35290
|
|
217 9PY 0.00000 -1.25709 -0.88141 -1.35290 -1.07856
|
|
218 9PZ 0.00674 0.00000 0.00000 0.00000 0.00000
|
|
219 10D 0 0.00000 0.00156 -0.00222 -0.00220 -0.00127
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|
220 10D+1 0.00254 0.00000 0.00000 0.00000 0.00000
|
|
221 10D-1 0.00147 0.00000 0.00000 0.00000 0.00000
|
|
222 10D+2 0.00000 0.00186 0.00171 0.00147 0.00055
|
|
223 10D-2 0.00000 0.00322 0.00296 0.00225 0.00147
|
|
224 11D 0 0.00000 0.00689 0.03006 0.03862 0.02229
|
|
225 11D+1 -0.01161 0.00000 0.00000 0.00000 0.00000
|
|
226 11D-1 -0.00670 0.00000 0.00000 0.00000 0.00000
|
|
227 11D+2 0.00000 -0.01983 -0.02291 -0.03112 -0.02265
|
|
228 11D-2 0.00000 -0.03435 -0.03967 -0.05858 -0.03112
|
|
229 12D 0 0.00000 0.26134 0.04840 0.16231 0.09371
|
|
230 12D+1 0.02779 0.00000 0.00000 0.00000 0.00000
|
|
231 12D-1 0.01605 0.00000 0.00000 0.00000 0.00000
|
|
232 12D+2 0.00000 -0.16596 -0.08596 -0.15003 -0.10477
|
|
233 12D-2 0.00000 -0.28745 -0.14890 -0.27802 -0.15003
|
|
234 13F 0 -0.00040 0.00000 0.00000 0.00000 0.00000
|
|
235 13F+1 0.00000 0.00021 0.00299 0.00224 0.00105
|
|
236 13F-1 0.00000 0.00012 0.00173 0.00105 0.00103
|
|
237 13F+2 0.00035 0.00000 0.00000 0.00000 0.00000
|
|
238 13F-2 0.00061 0.00000 0.00000 0.00000 0.00000
|
|
239 13F+3 0.00000 0.00000 0.00000 0.00101 -0.00174
|
|
240 13F-3 0.00000 -0.00261 -0.00070 -0.00352 -0.00203
|
|
241 14F 0 0.00590 0.00000 0.00000 0.00000 0.00000
|
|
242 14F+1 0.00000 0.03326 0.00500 0.00681 0.00341
|
|
243 14F-1 0.00000 0.01920 0.00289 0.00341 0.00287
|
|
244 14F+2 -0.00349 0.00000 0.00000 0.00000 0.00000
|
|
245 14F-2 -0.00605 0.00000 0.00000 0.00000 0.00000
|
|
246 14F+3 0.00000 0.00000 0.00000 -0.00305 0.00529
|
|
247 14F-3 0.00000 -0.03362 -0.02598 -0.02385 -0.01377
|
|
248 15G 0 0.00000 -0.00184 -0.00100 0.00031 0.00018
|
|
249 15G+1 0.00093 0.00000 0.00000 0.00000 0.00000
|
|
250 15G-1 0.00054 0.00000 0.00000 0.00000 0.00000
|
|
251 15G+2 0.00000 0.00125 0.00061 0.00042 -0.00082
|
|
252 15G-2 0.00000 0.00216 0.00106 -0.00033 0.00042
|
|
253 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-3 -0.00045 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+4 0.00000 0.00166 0.00086 0.00056 0.00047
|
|
256 15G-4 0.00000 -0.00287 -0.00149 -0.00112 -0.00056
|
|
16 17 18 19 20
|
|
(E")--V (E")--V (E')--V (E')--V (A2')--V
|
|
Eigenvalues -- 0.47656 0.47656 0.58658 0.58658 0.62344
|
|
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 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 -0.01542 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 -0.01542 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.39900 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.39900 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 -4.35740 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 -4.35740 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 -16.18834 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 -16.18834 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 -2.39437 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 -2.39437 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00494 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 -0.00494 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 -0.01118 0.00000
|
|
26 12D-2 0.00000 0.00000 -0.01118 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 -0.07654 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.07654 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.07480 0.00000
|
|
31 13D-2 0.00000 0.00000 0.07480 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.65331 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 -0.65331 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 1.53531 0.00000
|
|
36 14D-2 0.00000 0.00000 1.53531 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 -0.62548 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.62548 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 5.61792 0.00000
|
|
41 15D-2 0.00000 0.00000 5.61792 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 -0.01213 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 -0.01213 0.00000
|
|
45 16F+2 0.00000 -0.01197 0.00000 0.00000 0.00000
|
|
46 16F-2 0.01197 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 -0.02341
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.24663 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.24663 0.00000
|
|
52 17F+2 0.00000 0.12719 0.00000 0.00000 0.00000
|
|
53 17F-2 -0.12719 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.29248
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.82480 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.82480 0.00000
|
|
59 18F+2 0.00000 0.18170 0.00000 0.00000 0.00000
|
|
60 18F-2 -0.18170 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 2.08139
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 -0.01179 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.01179 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00015 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 -0.01713 0.00000
|
|
71 19G-4 0.00000 0.00000 0.01713 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 -0.07239 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.07239 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 -0.11212 0.00000
|
|
76 20G-2 0.00000 0.00000 -0.11212 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 -0.25141 0.00000
|
|
80 20G-4 0.00000 0.00000 0.25141 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 -0.01812 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 -0.01812 0.00000
|
|
84 21H+2 0.00000 -0.01748 0.00000 0.00000 0.00000
|
|
85 21H-2 0.01748 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 -0.02351
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 -0.01793 0.00000 0.00000 0.00000
|
|
89 21H-4 -0.01793 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 -0.01013 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.01013 0.00000
|
|
92 2 H 1S 0.00000 0.00000 0.00000 -0.01406 0.00000
|
|
93 2S 0.00000 0.00000 0.00000 -0.30753 0.00000
|
|
94 3S 0.00000 0.00000 0.00000 4.53137 0.00000
|
|
95 4S 0.00000 0.00000 0.00000 19.82660 0.00000
|
|
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100 7PX 0.00000 0.00000 0.02704 0.00000 -0.08452
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101 7PY 0.00000 0.00000 0.00000 0.02063 0.00000
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103 8PX 0.00000 0.00000 0.14677 0.00000 0.71867
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104 8PY 0.00000 0.00000 0.00000 -1.59886 0.00000
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105 8PZ 0.00000 0.17703 0.00000 0.00000 0.00000
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106 9PX 0.00000 0.00000 0.46015 0.00000 2.14031
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107 9PY 0.00000 0.00000 0.00000 -5.58972 0.00000
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109 10D 0 0.00000 0.00000 0.00000 0.01031 0.00000
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110 10D+1 0.00286 0.00000 0.00000 0.00000 0.00000
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111 10D-1 0.00000 0.01357 0.00000 0.00000 0.00000
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112 10D+2 0.00000 0.00000 0.00000 0.01247 0.00000
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113 10D-2 0.00000 0.00000 0.00945 0.00000 0.00302
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114 11D 0 0.00000 0.00000 0.00000 -0.09351 0.00000
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115 11D+1 -0.01573 0.00000 0.00000 0.00000 0.00000
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116 11D-1 0.00000 -0.08405 0.00000 0.00000 0.00000
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117 11D+2 0.00000 0.00000 0.00000 -0.14015 0.00000
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118 11D-2 0.00000 0.00000 -0.06961 0.00000 -0.02378
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119 12D 0 0.00000 0.00000 0.00000 -0.30098 0.00000
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120 12D+1 0.03400 0.00000 0.00000 0.00000 0.00000
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121 12D-1 0.00000 -0.24974 0.00000 0.00000 0.00000
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122 12D+2 0.00000 0.00000 0.00000 -0.51761 0.00000
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123 12D-2 0.00000 0.00000 -0.20570 0.00000 -0.74336
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124 13F 0 0.00000 0.00156 0.00000 0.00000 0.00000
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125 13F+1 0.00000 0.00000 0.00223 0.00000 -0.00374
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126 13F-1 0.00000 0.00000 0.00000 0.00514 0.00000
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127 13F+2 0.00000 0.00265 0.00000 0.00000 0.00000
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128 13F-2 0.00073 0.00000 0.00000 0.00000 0.00000
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129 13F+3 0.00000 0.00000 0.00063 0.00000 0.00261
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130 13F-3 0.00000 0.00000 0.00000 0.00599 0.00000
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131 14F 0 0.00000 -0.06327 0.00000 0.00000 0.00000
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132 14F+1 0.00000 0.00000 -0.02500 0.00000 -0.00618
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133 14F-1 0.00000 0.00000 0.00000 0.04381 0.00000
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134 14F+2 0.00000 -0.08464 0.00000 0.00000 0.00000
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135 14F-2 0.00299 0.00000 0.00000 0.00000 0.00000
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136 14F+3 0.00000 0.00000 -0.07951 0.00000 -0.11137
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137 14F-3 0.00000 0.00000 0.00000 0.04425 0.00000
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138 15G 0 0.00000 0.00000 0.00000 0.00274 0.00000
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139 15G+1 0.00022 0.00000 0.00000 0.00000 0.00000
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140 15G-1 0.00000 0.00515 0.00000 0.00000 0.00000
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141 15G+2 0.00000 0.00000 0.00000 0.00337 0.00000
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142 15G-2 0.00000 0.00000 0.00069 0.00000 0.00272
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143 15G+3 0.00072 0.00000 0.00000 0.00000 0.00000
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144 15G-3 0.00000 0.00513 0.00000 0.00000 0.00000
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145 15G+4 0.00000 0.00000 0.00000 0.00052 0.00000
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146 15G-4 0.00000 0.00000 0.00659 0.00000 0.00768
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147 3 H 1S 0.00000 0.00000 -0.01217 0.00703 0.00000
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148 2S 0.00000 0.00000 -0.26632 0.15376 0.00000
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149 3S 0.00000 0.00000 3.92428 -2.26568 0.00000
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150 4S 0.00000 0.00000 17.17034 -9.91330 0.00000
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151 5S 0.00000 0.00000 -0.17497 0.10102 0.00000
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152 6PX 0.00000 0.00000 0.00152 -0.00368 -0.00677
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153 6PY 0.00000 0.00000 -0.00368 -0.00273 -0.01173
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154 6PZ 0.00427 0.00246 0.00000 0.00000 0.00000
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155 7PX 0.00000 0.00000 0.02223 0.00278 0.04226
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156 7PY 0.00000 0.00000 0.00278 0.02544 0.07320
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157 7PZ -0.01936 -0.01118 0.00000 0.00000 0.00000
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158 8PX 0.00000 0.00000 -1.16245 0.75588 -0.35934
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159 8PY 0.00000 0.00000 0.75588 -0.28963 -0.62239
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160 8PZ -0.15332 -0.08852 0.00000 0.00000 0.00000
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161 9PX 0.00000 0.00000 -4.07725 2.61967 -1.07015
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162 9PY 0.00000 0.00000 2.61967 -1.05232 -1.85356
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163 9PZ -0.59115 -0.34130 0.00000 0.00000 0.00000
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164 10D 0 0.00000 0.00000 0.00893 -0.00516 0.00000
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165 10D+1 -0.00946 -0.00711 0.00000 0.00000 0.00000
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166 10D-1 0.00711 0.00125 0.00000 0.00000 0.00000
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167 10D+2 0.00000 0.00000 -0.00131 0.01021 -0.00261
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168 10D-2 0.00000 0.00000 0.01172 -0.00131 -0.00151
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169 11D 0 0.00000 0.00000 -0.08098 0.04676 0.00000
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170 11D+1 0.05910 0.04320 0.00000 0.00000 0.00000
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171 11D-1 -0.04320 -0.00922 0.00000 0.00000 0.00000
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172 11D+2 0.00000 0.00000 0.03055 -0.08724 0.02060
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173 11D-2 0.00000 0.00000 -0.12251 0.03055 0.01189
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174 12D 0 0.00000 0.00000 -0.26066 0.15049 0.00000
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175 12D+1 0.19581 0.09342 0.00000 0.00000 0.00000
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176 12D-1 -0.09342 -0.08794 0.00000 0.00000 0.00000
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177 12D+2 0.00000 0.00000 0.13506 -0.28368 0.64377
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178 12D-2 0.00000 0.00000 -0.43963 0.13506 0.37168
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179 13F 0 -0.00135 -0.00078 0.00000 0.00000 0.00000
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180 13F+1 0.00000 0.00000 0.00441 -0.00126 0.00187
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181 13F-1 0.00000 0.00000 -0.00126 0.00296 0.00324
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182 13F+2 0.00146 0.00011 0.00000 0.00000 0.00000
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183 13F-2 -0.00180 -0.00146 0.00000 0.00000 0.00000
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184 13F+3 0.00000 0.00000 -0.00032 -0.00055 0.00261
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185 13F-3 0.00000 0.00000 0.00518 -0.00299 0.00000
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186 14F 0 0.05480 0.03164 0.00000 0.00000 0.00000
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187 14F+1 0.00000 0.00000 0.02661 -0.02980 0.00309
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188 14F-1 0.00000 0.00000 -0.02980 -0.00780 0.00535
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189 14F+2 -0.03536 -0.02340 0.00000 0.00000 0.00000
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190 14F-2 0.06423 0.03536 0.00000 0.00000 0.00000
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191 14F+3 0.00000 0.00000 0.03976 0.06886 -0.11137
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192 14F-3 0.00000 0.00000 0.03832 -0.02212 0.00000
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193 15G 0 0.00000 0.00000 0.00238 -0.00137 0.00000
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194 15G+1 -0.00381 -0.00232 0.00000 0.00000 0.00000
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195 15G-1 0.00232 0.00112 0.00000 0.00000 0.00000
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196 15G+2 0.00000 0.00000 -0.00116 0.00136 -0.00236
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197 15G-2 0.00000 0.00000 0.00270 -0.00116 -0.00136
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198 15G+3 -0.00036 0.00062 0.00000 0.00000 0.00000
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199 15G-3 -0.00445 -0.00257 0.00000 0.00000 0.00000
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200 15G+4 0.00000 0.00000 -0.00308 -0.00481 0.00665
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201 15G-4 0.00000 0.00000 0.00126 0.00308 -0.00384
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202 4 H 1S 0.00000 0.00000 0.01217 0.00703 0.00000
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203 2S 0.00000 0.00000 0.26632 0.15376 0.00000
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204 3S 0.00000 0.00000 -3.92428 -2.26568 0.00000
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205 4S 0.00000 0.00000 -17.17034 -9.91330 0.00000
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206 5S 0.00000 0.00000 0.17497 0.10102 0.00000
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207 6PX 0.00000 0.00000 0.00152 0.00368 -0.00677
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208 6PY 0.00000 0.00000 0.00368 -0.00273 0.01173
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209 6PZ -0.00427 0.00246 0.00000 0.00000 0.00000
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210 7PX 0.00000 0.00000 0.02223 -0.00278 0.04226
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211 7PY 0.00000 0.00000 -0.00278 0.02544 -0.07320
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212 7PZ 0.01936 -0.01118 0.00000 0.00000 0.00000
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213 8PX 0.00000 0.00000 -1.16245 -0.75588 -0.35934
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214 8PY 0.00000 0.00000 -0.75588 -0.28963 0.62239
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215 8PZ 0.15332 -0.08852 0.00000 0.00000 0.00000
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216 9PX 0.00000 0.00000 -4.07725 -2.61967 -1.07015
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217 9PY 0.00000 0.00000 -2.61967 -1.05232 1.85356
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218 9PZ 0.59115 -0.34130 0.00000 0.00000 0.00000
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219 10D 0 0.00000 0.00000 -0.00893 -0.00516 0.00000
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220 10D+1 -0.00946 0.00711 0.00000 0.00000 0.00000
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221 10D-1 -0.00711 0.00125 0.00000 0.00000 0.00000
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222 10D+2 0.00000 0.00000 0.00131 0.01021 0.00261
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223 10D-2 0.00000 0.00000 0.01172 0.00131 -0.00151
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224 11D 0 0.00000 0.00000 0.08098 0.04676 0.00000
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225 11D+1 0.05910 -0.04320 0.00000 0.00000 0.00000
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226 11D-1 0.04320 -0.00922 0.00000 0.00000 0.00000
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227 11D+2 0.00000 0.00000 -0.03055 -0.08724 -0.02060
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228 11D-2 0.00000 0.00000 -0.12251 -0.03055 0.01189
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229 12D 0 0.00000 0.00000 0.26066 0.15049 0.00000
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230 12D+1 0.19581 -0.09342 0.00000 0.00000 0.00000
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231 12D-1 0.09342 -0.08794 0.00000 0.00000 0.00000
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232 12D+2 0.00000 0.00000 -0.13506 -0.28368 -0.64377
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233 12D-2 0.00000 0.00000 -0.43963 -0.13506 0.37168
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234 13F 0 0.00135 -0.00078 0.00000 0.00000 0.00000
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235 13F+1 0.00000 0.00000 0.00441 0.00126 0.00187
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236 13F-1 0.00000 0.00000 0.00126 0.00296 -0.00324
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237 13F+2 -0.00146 0.00011 0.00000 0.00000 0.00000
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238 13F-2 -0.00180 0.00146 0.00000 0.00000 0.00000
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239 13F+3 0.00000 0.00000 -0.00032 0.00055 0.00261
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240 13F-3 0.00000 0.00000 -0.00518 -0.00299 0.00000
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241 14F 0 -0.05480 0.03164 0.00000 0.00000 0.00000
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242 14F+1 0.00000 0.00000 0.02661 0.02980 0.00309
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243 14F-1 0.00000 0.00000 0.02980 -0.00780 -0.00535
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244 14F+2 0.03536 -0.02340 0.00000 0.00000 0.00000
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245 14F-2 0.06423 -0.03536 0.00000 0.00000 0.00000
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246 14F+3 0.00000 0.00000 0.03976 -0.06886 -0.11137
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247 14F-3 0.00000 0.00000 -0.03832 -0.02212 0.00000
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248 15G 0 0.00000 0.00000 -0.00238 -0.00137 0.00000
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249 15G+1 -0.00381 0.00232 0.00000 0.00000 0.00000
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250 15G-1 -0.00232 0.00112 0.00000 0.00000 0.00000
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251 15G+2 0.00000 0.00000 0.00116 0.00136 0.00236
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252 15G-2 0.00000 0.00000 0.00270 0.00116 -0.00136
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253 15G+3 -0.00036 -0.00062 0.00000 0.00000 0.00000
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254 15G-3 0.00445 -0.00257 0.00000 0.00000 0.00000
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255 15G+4 0.00000 0.00000 0.00308 -0.00481 -0.00665
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256 15G-4 0.00000 0.00000 0.00126 -0.00308 -0.00384
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|
21 22 23 24 25
|
|
(A1')--V (A2")--V (E")--V (E")--V (A1')--V
|
|
Eigenvalues -- 0.62358 0.73232 0.74742 0.74742 0.80221
|
|
1 1 C 1S -0.01930 0.00000 0.00000 0.00000 -0.02565
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2 2S 0.03389 0.00000 0.00000 0.00000 -0.02163
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3 3S 0.07477 0.00000 0.00000 0.00000 -0.42522
|
|
4 4S -3.28542 0.00000 0.00000 0.00000 0.27247
|
|
5 5S 13.92607 0.00000 0.00000 0.00000 22.19143
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6 6S 9.38245 0.00000 0.00000 0.00000 13.93299
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7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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9 7PZ 0.00000 0.03934 0.00000 0.00000 0.00000
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10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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12 8PZ 0.00000 -0.17561 0.00000 0.00000 0.00000
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13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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15 9PZ 0.00000 1.74307 0.00000 0.00000 0.00000
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16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
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17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
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18 10PZ 0.00000 3.63144 0.00000 0.00000 0.00000
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19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
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20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
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21 11PZ 0.00000 0.44266 0.00000 0.00000 0.00000
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22 12D 0 -0.00147 0.00000 0.00000 0.00000 0.01890
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23 12D+1 0.00000 0.00000 -0.00487 0.00000 0.00000
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24 12D-1 0.00000 0.00000 0.00000 0.00487 0.00000
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25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 13D 0 0.05547 0.00000 0.00000 0.00000 -0.15891
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28 13D+1 0.00000 0.00000 -0.01056 0.00000 0.00000
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29 13D-1 0.00000 0.00000 0.00000 0.01056 0.00000
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30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 14D 0 -1.64583 0.00000 0.00000 0.00000 -1.24210
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33 14D+1 0.00000 0.00000 1.26630 0.00000 0.00000
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34 14D-1 0.00000 0.00000 0.00000 -1.26630 0.00000
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35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 15D 0 -3.48228 0.00000 0.00000 0.00000 -1.78176
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38 15D+1 0.00000 0.00000 3.19768 0.00000 0.00000
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39 15D-1 0.00000 0.00000 0.00000 -3.19768 0.00000
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40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 16F 0 0.00000 0.02279 0.00000 0.00000 0.00000
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43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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45 16F+2 0.00000 0.00000 0.00000 -0.01800 0.00000
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|
46 16F-2 0.00000 0.00000 0.01800 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.04198 0.00000 0.00000 0.00000 0.00245
|
|
49 17F 0 0.00000 -0.25225 0.00000 0.00000 0.00000
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|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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52 17F+2 0.00000 0.00000 0.00000 0.20629 0.00000
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53 17F-2 0.00000 0.00000 -0.20629 0.00000 0.00000
|
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54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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55 17F-3 -0.41060 0.00000 0.00000 0.00000 -0.35817
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56 18F 0 0.00000 -0.83578 0.00000 0.00000 0.00000
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57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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59 18F+2 0.00000 0.00000 0.00000 1.03443 0.00000
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60 18F-2 0.00000 0.00000 -1.03443 0.00000 0.00000
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61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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62 18F-3 -2.10888 0.00000 0.00000 0.00000 0.35690
|
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63 19G 0 -0.00264 0.00000 0.00000 0.00000 0.01171
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64 19G+1 0.00000 0.00000 0.00570 0.00000 0.00000
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65 19G-1 0.00000 0.00000 0.00000 -0.00570 0.00000
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66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 19G-3 0.00000 -0.00574 0.00000 0.00000 0.00000
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70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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72 20G 0 0.15886 0.00000 0.00000 0.00000 0.03386
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73 20G+1 0.00000 0.00000 -0.24108 0.00000 0.00000
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74 20G-1 0.00000 0.00000 0.00000 0.24108 0.00000
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75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 -0.24923 0.00000 0.00000 0.00000
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79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
81 21H 0 0.00000 0.02877 0.00000 0.00000 0.00000
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|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 -0.02796 0.00000
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|
85 21H-2 0.00000 0.00000 0.02796 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.02342 0.00000 0.00000 0.00000 -0.00180
|
|
88 21H+4 0.00000 0.00000 0.00000 -0.02311 0.00000
|
|
89 21H-4 0.00000 0.00000 -0.02311 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 2 H 1S 0.00907 0.00000 0.00000 0.00000 0.01718
|
|
93 2S 0.03886 0.00000 0.00000 0.00000 0.27019
|
|
94 3S -4.04787 0.00000 0.00000 0.00000 -0.78509
|
|
95 4S -5.29913 0.00000 0.00000 0.00000 -11.68683
|
|
96 5S -0.33546 0.00000 0.00000 0.00000 -0.41790
|
|
97 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 6PY -0.00037 0.00000 0.00000 0.00000 0.01283
|
|
99 6PZ 0.00000 0.00441 0.00000 0.00063 0.00000
|
|
100 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 7PY -0.00751 0.00000 0.00000 0.00000 -0.10857
|
|
102 7PZ 0.00000 -0.01007 0.00000 -0.02472 0.00000
|
|
103 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 8PY 1.20476 0.00000 0.00000 0.00000 0.99781
|
|
105 8PZ 0.00000 -0.27647 0.00000 0.54719 0.00000
|
|
106 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 9PY 0.84975 0.00000 0.00000 0.00000 4.80513
|
|
108 9PZ 0.00000 -2.30330 0.00000 3.68714 0.00000
|
|
109 10D 0 -0.00602 0.00000 0.00000 0.00000 0.00204
|
|
110 10D+1 0.00000 0.00000 0.00405 0.00000 0.00000
|
|
111 10D-1 0.00000 -0.00429 0.00000 0.00074 0.00000
|
|
112 10D+2 -0.00370 0.00000 0.00000 0.00000 -0.00667
|
|
113 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 11D 0 0.07745 0.00000 0.00000 0.00000 0.00213
|
|
115 11D+1 0.00000 0.00000 -0.01893 0.00000 0.00000
|
|
116 11D-1 0.00000 0.04024 0.00000 -0.03573 0.00000
|
|
117 11D+2 0.09470 0.00000 0.00000 0.00000 0.05861
|
|
118 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 12D 0 -0.13447 0.00000 0.00000 0.00000 0.59056
|
|
120 12D+1 0.00000 0.00000 0.09686 0.00000 0.00000
|
|
121 12D-1 0.00000 0.67317 0.00000 -1.07169 0.00000
|
|
122 12D+2 0.08482 0.00000 0.00000 0.00000 0.68629
|
|
123 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
124 13F 0 0.00000 -0.00676 0.00000 0.00153 0.00000
|
|
125 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 13F-1 -0.01073 0.00000 0.00000 0.00000 0.00333
|
|
127 13F+2 0.00000 -0.00340 0.00000 0.00755 0.00000
|
|
128 13F-2 0.00000 0.00000 0.00225 0.00000 0.00000
|
|
129 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 13F-3 -0.00555 0.00000 0.00000 0.00000 -0.00607
|
|
131 14F 0 0.00000 0.10461 0.00000 -0.11484 0.00000
|
|
132 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 14F-1 0.04015 0.00000 0.00000 0.00000 -0.09487
|
|
134 14F+2 0.00000 0.11604 0.00000 -0.16808 0.00000
|
|
135 14F-2 0.00000 0.00000 -0.00702 0.00000 0.00000
|
|
136 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 14F-3 0.00684 0.00000 0.00000 0.00000 -0.06616
|
|
138 15G 0 0.00080 0.00000 0.00000 0.00000 -0.00327
|
|
139 15G+1 0.00000 0.00000 0.00081 0.00000 0.00000
|
|
140 15G-1 0.00000 -0.00709 0.00000 0.00995 0.00000
|
|
141 15G+2 0.00198 0.00000 0.00000 0.00000 -0.00499
|
|
142 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 15G+3 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
144 15G-3 0.00000 -0.00710 0.00000 0.00750 0.00000
|
|
145 15G+4 0.00153 0.00000 0.00000 0.00000 -0.00766
|
|
146 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
147 3 H 1S 0.00907 0.00000 0.00000 0.00000 0.01718
|
|
148 2S 0.03886 0.00000 0.00000 0.00000 0.27019
|
|
149 3S -4.04787 0.00000 0.00000 0.00000 -0.78509
|
|
150 4S -5.29913 0.00000 0.00000 0.00000 -11.68683
|
|
151 5S -0.33546 0.00000 0.00000 0.00000 -0.41790
|
|
152 6PX -0.00032 0.00000 0.00000 0.00000 0.01111
|
|
153 6PY 0.00018 0.00000 0.00000 0.00000 -0.00642
|
|
154 6PZ 0.00000 0.00441 -0.00054 -0.00031 0.00000
|
|
155 7PX -0.00650 0.00000 0.00000 0.00000 -0.09402
|
|
156 7PY 0.00375 0.00000 0.00000 0.00000 0.05428
|
|
157 7PZ 0.00000 -0.01007 0.02141 0.01236 0.00000
|
|
158 8PX 1.04335 0.00000 0.00000 0.00000 0.86413
|
|
159 8PY -0.60238 0.00000 0.00000 0.00000 -0.49890
|
|
160 8PZ 0.00000 -0.27647 -0.47388 -0.27360 0.00000
|
|
161 9PX 0.73591 0.00000 0.00000 0.00000 4.16137
|
|
162 9PY -0.42488 0.00000 0.00000 0.00000 -2.40257
|
|
163 9PZ 0.00000 -2.30330 -3.19315 -1.84357 0.00000
|
|
164 10D 0 -0.00602 0.00000 0.00000 0.00000 0.00204
|
|
165 10D+1 0.00000 -0.00371 0.00046 -0.00207 0.00000
|
|
166 10D-1 0.00000 0.00214 0.00207 -0.00286 0.00000
|
|
167 10D+2 0.00185 0.00000 0.00000 0.00000 0.00334
|
|
168 10D-2 -0.00320 0.00000 0.00000 0.00000 -0.00578
|
|
169 11D 0 0.07745 0.00000 0.00000 0.00000 0.00213
|
|
170 11D+1 0.00000 0.03485 0.02207 0.02367 0.00000
|
|
171 11D-1 0.00000 -0.02012 -0.02367 0.00527 0.00000
|
|
172 11D+2 -0.04735 0.00000 0.00000 0.00000 -0.02931
|
|
173 11D-2 0.08201 0.00000 0.00000 0.00000 0.05076
|
|
174 12D 0 -0.13447 0.00000 0.00000 0.00000 0.59056
|
|
175 12D+1 0.00000 0.58299 0.82798 0.42211 0.00000
|
|
176 12D-1 0.00000 -0.33659 -0.42211 -0.34057 0.00000
|
|
177 12D+2 -0.04241 0.00000 0.00000 0.00000 -0.34315
|
|
178 12D-2 0.07346 0.00000 0.00000 0.00000 0.59435
|
|
179 13F 0 0.00000 -0.00676 -0.00132 -0.00076 0.00000
|
|
180 13F+1 -0.00930 0.00000 0.00000 0.00000 0.00288
|
|
181 13F-1 0.00537 0.00000 0.00000 0.00000 -0.00166
|
|
182 13F+2 0.00000 0.00170 0.00425 0.00020 0.00000
|
|
183 13F-2 0.00000 -0.00294 -0.00510 -0.00425 0.00000
|
|
184 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
185 13F-3 -0.00555 0.00000 0.00000 0.00000 -0.00607
|
|
186 14F 0 0.00000 0.10461 0.09945 0.05742 0.00000
|
|
187 14F+1 0.03477 0.00000 0.00000 0.00000 -0.08216
|
|
188 14F-1 -0.02008 0.00000 0.00000 0.00000 0.04743
|
|
189 14F+2 0.00000 -0.05802 -0.07582 -0.03675 0.00000
|
|
190 14F-2 0.00000 0.10049 0.12431 0.07582 0.00000
|
|
191 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
192 14F-3 0.00684 0.00000 0.00000 0.00000 -0.06616
|
|
193 15G 0 0.00080 0.00000 0.00000 0.00000 -0.00327
|
|
194 15G+1 0.00000 -0.00614 -0.00726 -0.00466 0.00000
|
|
195 15G-1 0.00000 0.00354 0.00466 0.00188 0.00000
|
|
196 15G+2 -0.00099 0.00000 0.00000 0.00000 0.00250
|
|
197 15G-2 0.00171 0.00000 0.00000 0.00000 -0.00432
|
|
198 15G+3 0.00000 0.00000 -0.00002 0.00003 0.00000
|
|
199 15G-3 0.00000 -0.00710 -0.00649 -0.00375 0.00000
|
|
200 15G+4 -0.00076 0.00000 0.00000 0.00000 0.00383
|
|
201 15G-4 -0.00132 0.00000 0.00000 0.00000 0.00663
|
|
202 4 H 1S 0.00907 0.00000 0.00000 0.00000 0.01718
|
|
203 2S 0.03886 0.00000 0.00000 0.00000 0.27019
|
|
204 3S -4.04787 0.00000 0.00000 0.00000 -0.78509
|
|
205 4S -5.29913 0.00000 0.00000 0.00000 -11.68683
|
|
206 5S -0.33546 0.00000 0.00000 0.00000 -0.41790
|
|
207 6PX 0.00032 0.00000 0.00000 0.00000 -0.01111
|
|
208 6PY 0.00018 0.00000 0.00000 0.00000 -0.00642
|
|
209 6PZ 0.00000 0.00441 0.00054 -0.00031 0.00000
|
|
210 7PX 0.00650 0.00000 0.00000 0.00000 0.09402
|
|
211 7PY 0.00375 0.00000 0.00000 0.00000 0.05428
|
|
212 7PZ 0.00000 -0.01007 -0.02141 0.01236 0.00000
|
|
213 8PX -1.04335 0.00000 0.00000 0.00000 -0.86413
|
|
214 8PY -0.60238 0.00000 0.00000 0.00000 -0.49890
|
|
215 8PZ 0.00000 -0.27647 0.47388 -0.27360 0.00000
|
|
216 9PX -0.73591 0.00000 0.00000 0.00000 -4.16137
|
|
217 9PY -0.42488 0.00000 0.00000 0.00000 -2.40257
|
|
218 9PZ 0.00000 -2.30330 3.19315 -1.84357 0.00000
|
|
219 10D 0 -0.00602 0.00000 0.00000 0.00000 0.00204
|
|
220 10D+1 0.00000 0.00371 0.00046 0.00207 0.00000
|
|
221 10D-1 0.00000 0.00214 -0.00207 -0.00286 0.00000
|
|
222 10D+2 0.00185 0.00000 0.00000 0.00000 0.00334
|
|
223 10D-2 0.00320 0.00000 0.00000 0.00000 0.00578
|
|
224 11D 0 0.07745 0.00000 0.00000 0.00000 0.00213
|
|
225 11D+1 0.00000 -0.03485 0.02207 -0.02367 0.00000
|
|
226 11D-1 0.00000 -0.02012 0.02367 0.00527 0.00000
|
|
227 11D+2 -0.04735 0.00000 0.00000 0.00000 -0.02931
|
|
228 11D-2 -0.08201 0.00000 0.00000 0.00000 -0.05076
|
|
229 12D 0 -0.13447 0.00000 0.00000 0.00000 0.59056
|
|
230 12D+1 0.00000 -0.58299 0.82798 -0.42211 0.00000
|
|
231 12D-1 0.00000 -0.33659 0.42211 -0.34057 0.00000
|
|
232 12D+2 -0.04241 0.00000 0.00000 0.00000 -0.34315
|
|
233 12D-2 -0.07346 0.00000 0.00000 0.00000 -0.59435
|
|
234 13F 0 0.00000 -0.00676 0.00132 -0.00076 0.00000
|
|
235 13F+1 0.00930 0.00000 0.00000 0.00000 -0.00288
|
|
236 13F-1 0.00537 0.00000 0.00000 0.00000 -0.00166
|
|
237 13F+2 0.00000 0.00170 -0.00425 0.00020 0.00000
|
|
238 13F-2 0.00000 0.00294 -0.00510 0.00425 0.00000
|
|
239 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
240 13F-3 -0.00555 0.00000 0.00000 0.00000 -0.00607
|
|
241 14F 0 0.00000 0.10461 -0.09945 0.05742 0.00000
|
|
242 14F+1 -0.03477 0.00000 0.00000 0.00000 0.08216
|
|
243 14F-1 -0.02008 0.00000 0.00000 0.00000 0.04743
|
|
244 14F+2 0.00000 -0.05802 0.07582 -0.03675 0.00000
|
|
245 14F-2 0.00000 -0.10049 0.12431 -0.07582 0.00000
|
|
246 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
247 14F-3 0.00684 0.00000 0.00000 0.00000 -0.06616
|
|
248 15G 0 0.00080 0.00000 0.00000 0.00000 -0.00327
|
|
249 15G+1 0.00000 0.00614 -0.00726 0.00466 0.00000
|
|
250 15G-1 0.00000 0.00354 -0.00466 0.00188 0.00000
|
|
251 15G+2 -0.00099 0.00000 0.00000 0.00000 0.00250
|
|
252 15G-2 -0.00171 0.00000 0.00000 0.00000 0.00432
|
|
253 15G+3 0.00000 0.00000 -0.00002 -0.00003 0.00000
|
|
254 15G-3 0.00000 -0.00710 0.00649 -0.00375 0.00000
|
|
255 15G+4 -0.00076 0.00000 0.00000 0.00000 0.00383
|
|
256 15G-4 0.00132 0.00000 0.00000 0.00000 -0.00663
|
|
26 27 28 29 30
|
|
(E')--V (E')--V (A2")--V (E')--V (E')--V
|
|
Eigenvalues -- 0.84217 0.84217 0.89486 0.97163 0.97163
|
|
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 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.01641 0.00000 0.00000 -0.09362 0.00000
|
|
8 7PY 0.00000 0.01641 0.00000 0.00000 -0.09362
|
|
9 7PZ 0.00000 0.00000 -0.15297 0.00000 0.00000
|
|
10 8PX 0.21721 0.00000 0.00000 -0.60951 0.00000
|
|
11 8PY 0.00000 0.21721 0.00000 0.00000 -0.60951
|
|
12 8PZ 0.00000 0.00000 -0.09340 0.00000 0.00000
|
|
13 9PX -5.92012 0.00000 0.00000 0.74812 0.00000
|
|
14 9PY 0.00000 -5.92012 0.00000 0.00000 0.74812
|
|
15 9PZ 0.00000 0.00000 -0.84221 0.00000 0.00000
|
|
16 10PX -8.40032 0.00000 0.00000 17.23833 0.00000
|
|
17 10PY 0.00000 -8.40032 0.00000 0.00000 17.23833
|
|
18 10PZ 0.00000 0.00000 4.04834 0.00000 0.00000
|
|
19 11PX 0.12719 0.00000 0.00000 -2.06865 0.00000
|
|
20 11PY 0.00000 0.12719 0.00000 0.00000 -2.06865
|
|
21 11PZ 0.00000 0.00000 -1.05391 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 -0.02424 0.00000 0.00000 -0.00869
|
|
26 12D-2 -0.02424 0.00000 0.00000 -0.00869 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.12797 0.00000 0.00000 0.19251
|
|
31 13D-2 0.12797 0.00000 0.00000 0.19251 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 3.69954 0.00000 0.00000 -2.36812
|
|
36 14D-2 3.69954 0.00000 0.00000 -2.36812 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 4.63835 0.00000 0.00000 -7.04229
|
|
41 15D-2 4.63835 0.00000 0.00000 -7.04229 0.00000
|
|
42 16F 0 0.00000 0.00000 0.01248 0.00000 0.00000
|
|
43 16F+1 -0.00997 0.00000 0.00000 0.02931 0.00000
|
|
44 16F-1 0.00000 -0.00997 0.00000 0.00000 0.02931
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 -0.08227 0.00000 0.00000
|
|
50 17F+1 0.28776 0.00000 0.00000 -0.18269 0.00000
|
|
51 17F-1 0.00000 0.28776 0.00000 0.00000 -0.18269
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 -0.50349 0.00000 0.00000
|
|
57 18F+1 0.11961 0.00000 0.00000 -0.86601 0.00000
|
|
58 18F-1 0.00000 0.11961 0.00000 0.00000 -0.86601
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 -0.01557 0.00000 0.00000 -0.00197
|
|
67 19G-2 -0.01557 0.00000 0.00000 -0.00197 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.01884 0.00000 0.00000
|
|
70 19G+4 0.00000 -0.01216 0.00000 0.00000 -0.01237
|
|
71 19G-4 0.01216 0.00000 0.00000 0.01237 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 -0.13942 0.00000 0.00000 0.24042
|
|
76 20G-2 -0.13942 0.00000 0.00000 0.24042 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 -0.16044 0.00000 0.00000
|
|
79 20G+4 0.00000 -0.02318 0.00000 0.00000 0.18486
|
|
80 20G-4 0.02318 0.00000 0.00000 -0.18486 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00915 0.00000 0.00000
|
|
82 21H+1 0.00024 0.00000 0.00000 0.01871 0.00000
|
|
83 21H-1 0.00000 0.00024 0.00000 0.00000 0.01871
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.01853 0.00000 0.00000 -0.06173 0.00000
|
|
91 21H-5 0.00000 -0.01853 0.00000 0.00000 0.06173
|
|
92 2 H 1S 0.00000 -0.01194 0.00000 0.00000 0.00983
|
|
93 2S 0.00000 -0.45762 0.00000 0.00000 0.05109
|
|
94 3S 0.00000 4.57299 0.00000 0.00000 -5.10922
|
|
95 4S 0.00000 15.99113 0.00000 0.00000 -16.92521
|
|
96 5S 0.00000 -1.53191 0.00000 0.00000 3.51400
|
|
97 6PX 0.00037 0.00000 0.00000 -0.00633 0.00000
|
|
98 6PY 0.00000 -0.01269 0.00000 0.00000 -0.01936
|
|
99 6PZ 0.00000 0.00000 -0.00725 0.00000 0.00000
|
|
100 7PX 0.00995 0.00000 0.00000 0.02410 0.00000
|
|
101 7PY 0.00000 0.13686 0.00000 0.00000 0.15110
|
|
102 7PZ 0.00000 0.00000 0.04120 0.00000 0.00000
|
|
103 8PX -0.20271 0.00000 0.00000 0.04529 0.00000
|
|
104 8PY 0.00000 -2.41621 0.00000 0.00000 1.08252
|
|
105 8PZ 0.00000 0.00000 -0.29706 0.00000 0.00000
|
|
106 9PX -3.08098 0.00000 0.00000 1.98669 0.00000
|
|
107 9PY 0.00000 -6.94550 0.00000 0.00000 3.85368
|
|
108 9PZ 0.00000 0.00000 -0.76240 0.00000 0.00000
|
|
109 10D 0 0.00000 0.01508 0.00000 0.00000 0.00159
|
|
110 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10D-1 0.00000 0.00000 0.00818 0.00000 0.00000
|
|
112 10D+2 0.00000 0.01077 0.00000 0.00000 -0.00076
|
|
113 10D-2 0.00367 0.00000 0.00000 0.01042 0.00000
|
|
114 11D 0 0.00000 -0.11617 0.00000 0.00000 0.06823
|
|
115 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 11D-1 0.00000 0.00000 -0.02025 0.00000 0.00000
|
|
117 11D+2 0.00000 -0.12270 0.00000 0.00000 0.13173
|
|
118 11D-2 -0.02691 0.00000 0.00000 -0.06607 0.00000
|
|
119 12D 0 0.00000 -0.59893 0.00000 0.00000 -0.07220
|
|
120 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 12D-1 0.00000 0.00000 0.37964 0.00000 0.00000
|
|
122 12D+2 0.00000 -1.40449 0.00000 0.00000 -0.15840
|
|
123 12D-2 0.88274 0.00000 0.00000 -0.25899 0.00000
|
|
124 13F 0 0.00000 0.00000 -0.00030 0.00000 0.00000
|
|
125 13F+1 -0.00713 0.00000 0.00000 -0.00236 0.00000
|
|
126 13F-1 0.00000 0.00223 0.00000 0.00000 -0.01064
|
|
127 13F+2 0.00000 0.00000 0.00148 0.00000 0.00000
|
|
128 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 13F+3 -0.01352 0.00000 0.00000 0.00089 0.00000
|
|
130 13F-3 0.00000 -0.00512 0.00000 0.00000 -0.01407
|
|
131 14F 0 0.00000 0.00000 0.01913 0.00000 0.00000
|
|
132 14F+1 0.06281 0.00000 0.00000 -0.01766 0.00000
|
|
133 14F-1 0.00000 0.10042 0.00000 0.00000 0.06558
|
|
134 14F+2 0.00000 0.00000 0.02291 0.00000 0.00000
|
|
135 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 14F+3 0.15357 0.00000 0.00000 -0.08730 0.00000
|
|
137 14F-3 0.00000 0.17753 0.00000 0.00000 0.06095
|
|
138 15G 0 0.00000 0.00373 0.00000 0.00000 0.00407
|
|
139 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 15G-1 0.00000 0.00000 0.00066 0.00000 0.00000
|
|
141 15G+2 0.00000 0.00601 0.00000 0.00000 0.00417
|
|
142 15G-2 -0.00391 0.00000 0.00000 0.00349 0.00000
|
|
143 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 15G-3 0.00000 0.00000 -0.00136 0.00000 0.00000
|
|
145 15G+4 0.00000 0.00845 0.00000 0.00000 0.00125
|
|
146 15G-4 -0.00611 0.00000 0.00000 0.00566 0.00000
|
|
147 3 H 1S -0.01034 0.00597 0.00000 0.00851 -0.00491
|
|
148 2S -0.39631 0.22881 0.00000 0.04425 -0.02555
|
|
149 3S 3.96033 -2.28650 0.00000 -4.42472 2.55461
|
|
150 4S 13.84872 -7.99557 0.00000 -14.65767 8.46261
|
|
151 5S -1.32667 0.76595 0.00000 3.04322 -1.75700
|
|
152 6PX -0.00943 0.00565 0.00000 -0.01611 0.00564
|
|
153 6PY 0.00565 -0.00290 0.00000 0.00564 -0.00959
|
|
154 6PZ 0.00000 0.00000 -0.00725 0.00000 0.00000
|
|
155 7PX 0.10513 -0.05495 0.00000 0.11935 -0.05499
|
|
156 7PY -0.05495 0.04168 0.00000 -0.05499 0.05585
|
|
157 7PZ 0.00000 0.00000 0.04120 0.00000 0.00000
|
|
158 8PX -1.86283 0.95847 0.00000 0.82321 -0.44914
|
|
159 8PY 0.95847 -0.75608 0.00000 -0.44914 0.30459
|
|
160 8PZ 0.00000 0.00000 -0.29706 0.00000 0.00000
|
|
161 9PX -5.97937 1.67338 0.00000 3.38694 -0.80843
|
|
162 9PY 1.67338 -4.04711 0.00000 -0.80843 2.45344
|
|
163 9PZ 0.00000 0.00000 -0.76240 0.00000 0.00000
|
|
164 10D 0 0.01306 -0.00754 0.00000 0.00138 -0.00080
|
|
165 10D+1 0.00000 0.00000 0.00709 0.00000 0.00000
|
|
166 10D-1 0.00000 0.00000 -0.00409 0.00000 0.00000
|
|
167 10D+2 -0.00308 0.00544 0.00000 0.00484 0.00763
|
|
168 10D-2 0.00900 -0.00308 0.00000 0.00203 0.00484
|
|
169 11D 0 -0.10061 0.05808 0.00000 0.05909 -0.03412
|
|
170 11D+1 0.00000 0.00000 -0.01754 0.00000 0.00000
|
|
171 11D-1 0.00000 0.00000 0.01013 0.00000 0.00000
|
|
172 11D+2 0.04148 -0.05086 0.00000 -0.08565 -0.01662
|
|
173 11D-2 -0.09875 0.04148 0.00000 0.08228 -0.08565
|
|
174 12D 0 -0.51869 0.29947 0.00000 -0.06253 0.03610
|
|
175 12D+1 0.00000 0.00000 0.32878 0.00000 0.00000
|
|
176 12D-1 0.00000 0.00000 -0.18982 0.00000 0.00000
|
|
177 12D+2 0.99040 0.31093 0.00000 -0.04356 -0.23384
|
|
178 12D-2 -0.83268 0.99040 0.00000 -0.18355 -0.04356
|
|
179 13F 0 0.00000 0.00000 -0.00030 0.00000 0.00000
|
|
180 13F+1 -0.00011 -0.00405 0.00000 -0.00857 0.00359
|
|
181 13F-1 -0.00405 -0.00479 0.00000 0.00359 -0.00443
|
|
182 13F+2 0.00000 0.00000 -0.00074 0.00000 0.00000
|
|
183 13F-2 0.00000 0.00000 0.00128 0.00000 0.00000
|
|
184 13F+3 0.00676 0.01171 0.00000 -0.00044 -0.00077
|
|
185 13F-3 -0.00443 0.00256 0.00000 -0.01218 0.00703
|
|
186 14F 0 0.00000 0.00000 0.01913 0.00000 0.00000
|
|
187 14F+1 0.09102 -0.01628 0.00000 0.04477 -0.03604
|
|
188 14F-1 -0.01628 0.07221 0.00000 -0.03604 0.00315
|
|
189 14F+2 0.00000 0.00000 -0.01146 0.00000 0.00000
|
|
190 14F-2 0.00000 0.00000 0.01984 0.00000 0.00000
|
|
191 14F+3 -0.07679 -0.13300 0.00000 0.04365 0.07560
|
|
192 14F-3 0.15375 -0.08877 0.00000 0.05279 -0.03048
|
|
193 15G 0 0.00323 -0.00187 0.00000 0.00352 -0.00203
|
|
194 15G+1 0.00000 0.00000 0.00057 0.00000 0.00000
|
|
195 15G-1 0.00000 0.00000 -0.00033 0.00000 0.00000
|
|
196 15G+2 -0.00430 -0.00143 0.00000 -0.00030 0.00366
|
|
197 15G-2 0.00353 -0.00430 0.00000 0.00400 -0.00030
|
|
198 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
199 15G-3 0.00000 0.00000 -0.00136 0.00000 0.00000
|
|
200 15G+4 -0.00101 0.00670 0.00000 -0.00299 -0.00393
|
|
201 15G-4 -0.00787 0.00101 0.00000 0.00048 0.00299
|
|
202 4 H 1S 0.01034 0.00597 0.00000 -0.00851 -0.00491
|
|
203 2S 0.39631 0.22881 0.00000 -0.04425 -0.02555
|
|
204 3S -3.96033 -2.28650 0.00000 4.42472 2.55461
|
|
205 4S -13.84872 -7.99557 0.00000 14.65767 8.46261
|
|
206 5S 1.32667 0.76595 0.00000 -3.04322 -1.75700
|
|
207 6PX -0.00943 -0.00565 0.00000 -0.01611 -0.00564
|
|
208 6PY -0.00565 -0.00290 0.00000 -0.00564 -0.00959
|
|
209 6PZ 0.00000 0.00000 -0.00725 0.00000 0.00000
|
|
210 7PX 0.10513 0.05495 0.00000 0.11935 0.05499
|
|
211 7PY 0.05495 0.04168 0.00000 0.05499 0.05585
|
|
212 7PZ 0.00000 0.00000 0.04120 0.00000 0.00000
|
|
213 8PX -1.86283 -0.95847 0.00000 0.82321 0.44914
|
|
214 8PY -0.95847 -0.75608 0.00000 0.44914 0.30459
|
|
215 8PZ 0.00000 0.00000 -0.29706 0.00000 0.00000
|
|
216 9PX -5.97937 -1.67338 0.00000 3.38694 0.80843
|
|
217 9PY -1.67338 -4.04711 0.00000 0.80843 2.45344
|
|
218 9PZ 0.00000 0.00000 -0.76240 0.00000 0.00000
|
|
219 10D 0 -0.01306 -0.00754 0.00000 -0.00138 -0.00080
|
|
220 10D+1 0.00000 0.00000 -0.00709 0.00000 0.00000
|
|
221 10D-1 0.00000 0.00000 -0.00409 0.00000 0.00000
|
|
222 10D+2 0.00308 0.00544 0.00000 -0.00484 0.00763
|
|
223 10D-2 0.00900 0.00308 0.00000 0.00203 -0.00484
|
|
224 11D 0 0.10061 0.05808 0.00000 -0.05909 -0.03412
|
|
225 11D+1 0.00000 0.00000 0.01754 0.00000 0.00000
|
|
226 11D-1 0.00000 0.00000 0.01013 0.00000 0.00000
|
|
227 11D+2 -0.04148 -0.05086 0.00000 0.08565 -0.01662
|
|
228 11D-2 -0.09875 -0.04148 0.00000 0.08228 0.08565
|
|
229 12D 0 0.51869 0.29947 0.00000 0.06253 0.03610
|
|
230 12D+1 0.00000 0.00000 -0.32878 0.00000 0.00000
|
|
231 12D-1 0.00000 0.00000 -0.18982 0.00000 0.00000
|
|
232 12D+2 -0.99040 0.31093 0.00000 0.04356 -0.23384
|
|
233 12D-2 -0.83268 -0.99040 0.00000 -0.18355 0.04356
|
|
234 13F 0 0.00000 0.00000 -0.00030 0.00000 0.00000
|
|
235 13F+1 -0.00011 0.00405 0.00000 -0.00857 -0.00359
|
|
236 13F-1 0.00405 -0.00479 0.00000 -0.00359 -0.00443
|
|
237 13F+2 0.00000 0.00000 -0.00074 0.00000 0.00000
|
|
238 13F-2 0.00000 0.00000 -0.00128 0.00000 0.00000
|
|
239 13F+3 0.00676 -0.01171 0.00000 -0.00044 0.00077
|
|
240 13F-3 0.00443 0.00256 0.00000 0.01218 0.00703
|
|
241 14F 0 0.00000 0.00000 0.01913 0.00000 0.00000
|
|
242 14F+1 0.09102 0.01628 0.00000 0.04477 0.03604
|
|
243 14F-1 0.01628 0.07221 0.00000 0.03604 0.00315
|
|
244 14F+2 0.00000 0.00000 -0.01146 0.00000 0.00000
|
|
245 14F-2 0.00000 0.00000 -0.01984 0.00000 0.00000
|
|
246 14F+3 -0.07679 0.13300 0.00000 0.04365 -0.07560
|
|
247 14F-3 -0.15375 -0.08877 0.00000 -0.05279 -0.03048
|
|
248 15G 0 -0.00323 -0.00187 0.00000 -0.00352 -0.00203
|
|
249 15G+1 0.00000 0.00000 -0.00057 0.00000 0.00000
|
|
250 15G-1 0.00000 0.00000 -0.00033 0.00000 0.00000
|
|
251 15G+2 0.00430 -0.00143 0.00000 0.00030 0.00366
|
|
252 15G-2 0.00353 0.00430 0.00000 0.00400 0.00030
|
|
253 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-3 0.00000 0.00000 -0.00136 0.00000 0.00000
|
|
255 15G+4 0.00101 0.00670 0.00000 0.00299 -0.00393
|
|
256 15G-4 -0.00787 -0.00101 0.00000 0.00048 -0.00299
|
|
31 32 33 34 35
|
|
(E')--V (E')--V (A1')--V (E')--V (E')--V
|
|
Eigenvalues -- 1.00907 1.00907 1.08380 1.21594 1.21594
|
|
1 1 C 1S 0.00000 0.00000 -0.08669 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.08453 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.32137 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -2.40921 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 26.71852 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 14.11833 0.00000 0.00000
|
|
7 7PX -0.03828 0.00000 0.00000 -0.07664 0.00000
|
|
8 7PY 0.00000 0.03828 0.00000 0.00000 -0.07664
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX -0.60022 0.00000 0.00000 0.14613 0.00000
|
|
11 8PY 0.00000 0.60022 0.00000 0.00000 0.14613
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 8.40008 0.00000 0.00000 -4.17330 0.00000
|
|
14 9PY 0.00000 -8.40008 0.00000 0.00000 -4.17330
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 20.87214 0.00000 0.00000 -13.89020 0.00000
|
|
17 10PY 0.00000 -20.87214 0.00000 0.00000 -13.89020
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX -0.22719 0.00000 0.00000 -1.30924 0.00000
|
|
20 11PY 0.00000 0.22719 0.00000 0.00000 -1.30924
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.02077 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 -0.02183 0.00000 0.00000 -0.03420
|
|
26 12D-2 0.02183 0.00000 0.00000 -0.03420 0.00000
|
|
27 13D 0 0.00000 0.00000 -0.00148 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.13798 0.00000 0.00000 0.05204
|
|
31 13D-2 -0.13798 0.00000 0.00000 0.05204 0.00000
|
|
32 14D 0 0.00000 0.00000 -2.20522 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 1.51512 0.00000 0.00000 2.06518
|
|
36 14D-2 -1.51512 0.00000 0.00000 2.06518 0.00000
|
|
37 15D 0 0.00000 0.00000 -3.13544 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 -1.33849 0.00000 0.00000 5.61524
|
|
41 15D-2 1.33849 0.00000 0.00000 5.61524 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.02917 0.00000 0.00000 -0.02652 0.00000
|
|
44 16F-1 0.00000 -0.02917 0.00000 0.00000 -0.02652
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.03830 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 -0.47204 0.00000 0.00000 0.29211 0.00000
|
|
51 17F-1 0.00000 0.47204 0.00000 0.00000 0.29211
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 -0.62240 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 -0.85772 0.00000 0.00000 0.17316 0.00000
|
|
58 18F-1 0.00000 0.85772 0.00000 0.00000 0.17316
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 -1.93848 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.01236 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 -0.02024 0.00000 0.00000 -0.00742
|
|
67 19G-2 0.02024 0.00000 0.00000 -0.00742 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 -0.02151 0.00000 0.00000 -0.03297
|
|
71 19G-4 -0.02151 0.00000 0.00000 0.03297 0.00000
|
|
72 20G 0 0.00000 0.00000 0.15879 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.02667 0.00000 0.00000 -0.17112
|
|
76 20G-2 -0.02667 0.00000 0.00000 -0.17112 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 -0.50029 0.00000 0.00000 0.01766
|
|
80 20G-4 -0.50029 0.00000 0.00000 -0.01766 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.01559 0.00000 0.00000 -0.01105 0.00000
|
|
83 21H-1 0.00000 -0.01559 0.00000 0.00000 -0.01105
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.02853 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.02792 0.00000 0.00000 0.02411 0.00000
|
|
91 21H-5 0.00000 0.02792 0.00000 0.00000 -0.02411
|
|
92 2 H 1S 0.00000 0.00353 -0.04073 0.00000 0.06165
|
|
93 2S 0.00000 -0.41181 0.28090 0.00000 -0.39893
|
|
94 3S 0.00000 5.11204 -5.91133 0.00000 5.70823
|
|
95 4S 0.00000 21.28093 -8.52693 0.00000 16.68183
|
|
96 5S 0.00000 -1.66215 -1.31176 0.00000 0.63610
|
|
97 6PX -0.00047 0.00000 0.00000 -0.01120 0.00000
|
|
98 6PY 0.00000 -0.00733 -0.01478 0.00000 0.02148
|
|
99 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 7PX 0.02883 0.00000 0.00000 0.05306 0.00000
|
|
101 7PY 0.00000 0.09852 0.03394 0.00000 -0.06138
|
|
102 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8PX -0.59301 0.00000 0.00000 -0.40516 0.00000
|
|
104 8PY 0.00000 -2.52824 1.43733 0.00000 -1.26966
|
|
105 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9PX -4.93579 0.00000 0.00000 -0.99341 0.00000
|
|
107 9PY 0.00000 -9.56482 4.30603 0.00000 -6.78579
|
|
108 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10D 0 0.00000 0.00168 -0.01114 0.00000 0.00868
|
|
110 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10D+2 0.00000 0.02176 -0.01076 0.00000 0.02034
|
|
113 10D-2 -0.00262 0.00000 0.00000 0.00194 0.00000
|
|
114 11D 0 0.00000 -0.05422 0.11310 0.00000 -0.10187
|
|
115 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 11D+2 0.00000 -0.20466 0.14558 0.00000 -0.18425
|
|
118 11D-2 0.06106 0.00000 0.00000 0.01403 0.00000
|
|
119 12D 0 0.00000 -0.89635 0.10627 0.00000 -0.33872
|
|
120 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 12D+2 0.00000 -1.30206 0.48057 0.00000 -0.46233
|
|
123 12D-2 1.27930 0.00000 0.00000 0.36315 0.00000
|
|
124 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 13F+1 -0.00248 0.00000 0.00000 0.00055 0.00000
|
|
126 13F-1 0.00000 0.00070 -0.00926 0.00000 0.00988
|
|
127 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 13F+3 -0.00525 0.00000 0.00000 0.00186 0.00000
|
|
130 13F-3 0.00000 0.00397 -0.00596 0.00000 0.00666
|
|
131 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 14F+1 0.06623 0.00000 0.00000 0.01120 0.00000
|
|
133 14F-1 0.00000 0.11108 -0.02299 0.00000 0.05171
|
|
134 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
136 14F+3 0.23452 0.00000 0.00000 0.03075 0.00000
|
|
137 14F-3 0.00000 0.15102 -0.06489 0.00000 0.05636
|
|
138 15G 0 0.00000 0.00506 -0.00188 0.00000 0.00417
|
|
139 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 15G+2 0.00000 0.00603 -0.00258 0.00000 0.00587
|
|
142 15G-2 -0.00496 0.00000 0.00000 -0.00056 0.00000
|
|
143 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 15G+4 0.00000 0.00535 -0.00522 0.00000 0.00224
|
|
146 15G-4 -0.01344 0.00000 0.00000 0.00000 0.00000
|
|
147 3 H 1S -0.00306 -0.00176 -0.04073 0.05339 -0.03082
|
|
148 2S 0.35664 0.20590 0.28090 -0.34548 0.19946
|
|
149 3S -4.42716 -2.55602 -5.91133 4.94347 -2.85411
|
|
150 4S -18.42982 -10.64046 -8.52693 14.44688 -8.34091
|
|
151 5S 1.43946 0.83108 -1.31176 0.55088 -0.31805
|
|
152 6PX 0.00538 0.00338 -0.01280 0.01331 -0.01415
|
|
153 6PY -0.00338 -0.00148 0.00739 -0.01415 -0.00303
|
|
154 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
155 7PX -0.06668 -0.05514 0.02940 -0.03277 0.04955
|
|
156 7PY 0.05514 0.00301 -0.01697 0.04955 0.02445
|
|
157 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
158 8PX 1.74793 1.35154 1.24476 -1.05354 0.37434
|
|
159 8PY -1.35154 -0.18730 -0.71866 0.37434 -0.62129
|
|
160 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 9PX 5.93967 6.27895 3.72913 -5.33769 2.50817
|
|
162 9PY -6.27895 1.31064 -2.15302 2.50817 -2.44150
|
|
163 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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164 10D 0 -0.00146 -0.00084 -0.01114 0.00752 -0.00434
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165 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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166 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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167 10D+2 0.00829 0.00740 0.00538 -0.00796 0.00654
|
|
168 10D-2 -0.01697 -0.00829 -0.00932 0.01574 -0.00796
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|
169 11D 0 0.04696 0.02711 0.11310 -0.08822 0.05094
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|
170 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
171 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
172 11D+2 -0.06218 -0.09696 -0.07279 0.08586 -0.03554
|
|
173 11D-2 0.16876 0.06218 0.12608 -0.13468 0.08586
|
|
174 12D 0 0.77626 0.44818 0.10627 -0.29334 0.16936
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|
175 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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176 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
177 12D+2 -0.00986 -1.28499 -0.24029 0.35745 0.15678
|
|
178 12D-2 1.29637 0.00986 0.41619 -0.25596 0.35745
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|
179 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
180 13F+1 -0.00114 0.00077 -0.00802 0.00755 -0.00404
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|
181 13F-1 -0.00077 0.00203 0.00463 -0.00404 0.00288
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182 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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183 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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184 13F+3 0.00263 -0.00455 0.00000 -0.00093 -0.00161
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|
185 13F-3 -0.00344 -0.00198 -0.00596 0.00577 -0.00333
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|
186 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
187 14F+1 -0.06675 -0.07678 -0.01991 0.04158 -0.01754
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|
188 14F-1 0.07678 -0.02191 0.01149 -0.01754 0.02133
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189 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
190 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
191 14F+3 -0.11726 0.20310 0.00000 -0.01537 -0.02663
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|
192 14F-3 -0.13079 -0.07551 -0.06489 0.04881 -0.02818
|
|
193 15G 0 -0.00438 -0.00253 -0.00188 0.00361 -0.00209
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|
194 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
195 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
196 15G+2 0.00046 0.00523 0.00129 -0.00279 0.00105
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|
197 15G-2 -0.00576 -0.00046 -0.00223 0.00426 -0.00279
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198 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
199 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
200 15G+4 0.00814 -0.00874 0.00261 -0.00097 0.00056
|
|
201 15G-4 0.00065 0.00814 0.00452 -0.00168 0.00097
|
|
202 4 H 1S 0.00306 -0.00176 -0.04073 -0.05339 -0.03082
|
|
203 2S -0.35664 0.20590 0.28090 0.34548 0.19946
|
|
204 3S 4.42716 -2.55602 -5.91133 -4.94347 -2.85411
|
|
205 4S 18.42982 -10.64046 -8.52693 -14.44688 -8.34091
|
|
206 5S -1.43946 0.83108 -1.31176 -0.55088 -0.31805
|
|
207 6PX 0.00538 -0.00338 0.01280 0.01331 0.01415
|
|
208 6PY 0.00338 -0.00148 0.00739 0.01415 -0.00303
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|
209 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
210 7PX -0.06668 0.05514 -0.02940 -0.03277 -0.04955
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|
211 7PY -0.05514 0.00301 -0.01697 -0.04955 0.02445
|
|
212 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
213 8PX 1.74793 -1.35154 -1.24476 -1.05354 -0.37434
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|
214 8PY 1.35154 -0.18730 -0.71866 -0.37434 -0.62129
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|
215 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
216 9PX 5.93967 -6.27895 -3.72913 -5.33769 -2.50817
|
|
217 9PY 6.27895 1.31064 -2.15302 -2.50817 -2.44150
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|
218 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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219 10D 0 0.00146 -0.00084 -0.01114 -0.00752 -0.00434
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220 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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221 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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222 10D+2 -0.00829 0.00740 0.00538 0.00796 0.00654
|
|
223 10D-2 -0.01697 0.00829 0.00932 0.01574 0.00796
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|
224 11D 0 -0.04696 0.02711 0.11310 0.08822 0.05094
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|
225 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
226 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
227 11D+2 0.06218 -0.09696 -0.07279 -0.08586 -0.03554
|
|
228 11D-2 0.16876 -0.06218 -0.12608 -0.13468 -0.08586
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|
229 12D 0 -0.77626 0.44818 0.10627 0.29334 0.16936
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230 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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231 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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232 12D+2 0.00986 -1.28499 -0.24029 -0.35745 0.15678
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|
233 12D-2 1.29637 -0.00986 -0.41619 -0.25596 -0.35745
|
|
234 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
235 13F+1 -0.00114 -0.00077 0.00802 0.00755 0.00404
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|
236 13F-1 0.00077 0.00203 0.00463 0.00404 0.00288
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237 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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238 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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239 13F+3 0.00263 0.00455 0.00000 -0.00093 0.00161
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|
240 13F-3 0.00344 -0.00198 -0.00596 -0.00577 -0.00333
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|
241 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
242 14F+1 -0.06675 0.07678 0.01991 0.04158 0.01754
|
|
243 14F-1 -0.07678 -0.02191 0.01149 0.01754 0.02133
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|
244 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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245 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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246 14F+3 -0.11726 -0.20310 0.00000 -0.01537 0.02663
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|
247 14F-3 0.13079 -0.07551 -0.06489 -0.04881 -0.02818
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248 15G 0 0.00438 -0.00253 -0.00188 -0.00361 -0.00209
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249 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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250 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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251 15G+2 -0.00046 0.00523 0.00129 0.00279 0.00105
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|
252 15G-2 -0.00576 0.00046 0.00223 0.00426 0.00279
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253 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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254 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
255 15G+4 -0.00814 -0.00874 0.00261 0.00097 0.00056
|
|
256 15G-4 0.00065 -0.00814 -0.00452 -0.00168 -0.00097
|
|
36 37 38 39 40
|
|
(A2')--V (A1')--V (E")--V (E")--V (A2")--V
|
|
Eigenvalues -- 1.46312 1.47157 1.47157 1.47539 1.53613
|
|
1 1 C 1S 0.00000 0.01336 0.00000 0.00000 0.00000
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2 2S 0.00000 -0.02591 0.00000 0.00000 0.00000
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3 3S 0.00000 0.20806 0.00000 0.00000 0.00000
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4 4S 0.00000 -6.56210 0.00000 0.00000 0.00000
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5 5S 0.00000 21.98704 0.00000 0.00000 0.00000
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6 6S 0.00000 6.03794 0.00000 0.00000 0.00000
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7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.03791
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|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.53306
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13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 3.43195
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|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 4.08625
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
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20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.15920
|
|
22 12D 0 0.00000 -0.00716 0.00000 0.00000 0.00000
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23 12D+1 0.00000 0.00000 0.03971 0.00000 0.00000
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24 12D-1 0.00000 0.00000 0.00000 0.03971 0.00000
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25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 13D 0 0.00000 0.25632 0.00000 0.00000 0.00000
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|
28 13D+1 0.00000 0.00000 -0.14788 0.00000 0.00000
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29 13D-1 0.00000 0.00000 0.00000 -0.14788 0.00000
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30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 14D 0 0.00000 -3.05573 0.00000 0.00000 0.00000
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33 14D+1 0.00000 0.00000 2.87758 0.00000 0.00000
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34 14D-1 0.00000 0.00000 0.00000 2.87758 0.00000
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35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 15D 0 0.00000 -3.54983 0.00000 0.00000 0.00000
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|
38 15D+1 0.00000 0.00000 0.25124 0.00000 0.00000
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|
39 15D-1 0.00000 0.00000 0.00000 0.25124 0.00000
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40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.01110
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43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.02979 0.00000
|
|
46 16F-2 0.00000 0.00000 0.02979 0.00000 0.00000
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|
47 16F+3 -0.03948 0.00000 0.00000 0.00000 0.00000
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|
48 16F-3 0.00000 0.05884 0.00000 0.00000 0.00000
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|
49 17F 0 0.00000 0.00000 0.00000 0.00000 -0.38207
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|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
52 17F+2 0.00000 0.00000 0.00000 -0.41434 0.00000
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|
53 17F-2 0.00000 0.00000 -0.41434 0.00000 0.00000
|
|
54 17F+3 0.58350 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 -0.65379 0.00000 0.00000 0.00000
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|
56 18F 0 0.00000 0.00000 0.00000 0.00000 -2.71400
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|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
59 18F+2 0.00000 0.00000 0.00000 -1.11965 0.00000
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|
60 18F-2 0.00000 0.00000 -1.11965 0.00000 0.00000
|
|
61 18F+3 4.20807 0.00000 0.00000 0.00000 0.00000
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|
62 18F-3 0.00000 -4.67029 0.00000 0.00000 0.00000
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|
63 19G 0 0.00000 -0.00997 0.00000 0.00000 0.00000
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|
64 19G+1 0.00000 0.00000 -0.03125 0.00000 0.00000
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65 19G-1 0.00000 0.00000 0.00000 -0.03125 0.00000
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66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 19G-3 0.00000 0.00000 0.00000 0.00000 -0.00008
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70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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72 20G 0 0.00000 0.33507 0.00000 0.00000 0.00000
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73 20G+1 0.00000 0.00000 -0.29580 0.00000 0.00000
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74 20G-1 0.00000 0.00000 0.00000 -0.29580 0.00000
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75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
78 20G-3 0.00000 0.00000 0.00000 0.00000 -0.66387
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.08612
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.06389 0.00000
|
|
85 21H-2 0.00000 0.00000 0.06389 0.00000 0.00000
|
|
86 21H+3 -0.04609 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.04909 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.05821 0.00000
|
|
89 21H-4 0.00000 0.00000 -0.05821 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 2 H 1S 0.00000 0.02947 0.00000 0.00000 0.00000
|
|
93 2S 0.00000 0.06017 0.00000 0.00000 0.00000
|
|
94 3S 0.00000 -7.83686 0.00000 0.00000 0.00000
|
|
95 4S 0.00000 -3.62126 0.00000 0.00000 0.00000
|
|
96 5S 0.00000 -0.24170 0.00000 0.00000 0.00000
|
|
97 6PX 0.02223 0.00000 0.00000 0.00000 0.00000
|
|
98 6PY 0.00000 0.00133 0.00000 0.00000 0.00000
|
|
99 6PZ 0.00000 0.00000 0.00000 0.01735 -0.00906
|
|
100 7PX -0.19256 0.00000 0.00000 0.00000 0.00000
|
|
101 7PY 0.00000 0.00275 0.00000 0.00000 0.00000
|
|
102 7PZ 0.00000 0.00000 0.00000 0.00457 0.10440
|
|
103 8PX 1.39546 0.00000 0.00000 0.00000 0.00000
|
|
104 8PY 0.00000 2.27303 0.00000 0.00000 0.00000
|
|
105 8PZ 0.00000 0.00000 0.00000 -0.64203 -1.14933
|
|
106 9PX 2.46124 0.00000 0.00000 0.00000 0.00000
|
|
107 9PY 0.00000 0.52266 0.00000 0.00000 0.00000
|
|
108 9PZ 0.00000 0.00000 0.00000 -1.73630 -2.25913
|
|
109 10D 0 0.00000 -0.00001 0.00000 0.00000 0.00000
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|
110 10D+1 0.00000 0.00000 0.00624 0.00000 0.00000
|
|
111 10D-1 0.00000 0.00000 0.00000 -0.04158 -0.02386
|
|
112 10D+2 0.00000 -0.01253 0.00000 0.00000 0.00000
|
|
113 10D-2 0.00469 0.00000 0.00000 0.00000 0.00000
|
|
114 11D 0 0.00000 0.09949 0.00000 0.00000 0.00000
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|
115 11D+1 0.00000 0.00000 -0.03494 0.00000 0.00000
|
|
116 11D-1 0.00000 0.00000 0.00000 0.26087 0.17887
|
|
117 11D+2 0.00000 0.18965 0.00000 0.00000 0.00000
|
|
118 11D-2 -0.04210 0.00000 0.00000 0.00000 0.00000
|
|
119 12D 0 0.00000 -0.18878 0.00000 0.00000 0.00000
|
|
120 12D+1 0.00000 0.00000 0.14119 0.00000 0.00000
|
|
121 12D-1 0.00000 0.00000 0.00000 1.05940 1.20163
|
|
122 12D+2 0.00000 -0.08011 0.00000 0.00000 0.00000
|
|
123 12D-2 -1.48823 0.00000 0.00000 0.00000 0.00000
|
|
124 13F 0 0.00000 0.00000 0.00000 -0.00531 -0.00057
|
|
125 13F+1 -0.00564 0.00000 0.00000 0.00000 0.00000
|
|
126 13F-1 0.00000 -0.01914 0.00000 0.00000 0.00000
|
|
127 13F+2 0.00000 0.00000 0.00000 -0.00815 -0.00230
|
|
128 13F-2 0.00000 0.00000 0.00391 0.00000 0.00000
|
|
129 13F+3 0.00336 0.00000 0.00000 0.00000 0.00000
|
|
130 13F-3 0.00000 -0.00775 0.00000 0.00000 0.00000
|
|
131 14F 0 0.00000 0.00000 0.00000 0.22193 0.14717
|
|
132 14F+1 -0.01804 0.00000 0.00000 0.00000 0.00000
|
|
133 14F-1 0.00000 0.07849 0.00000 0.00000 0.00000
|
|
134 14F+2 0.00000 0.00000 0.00000 0.29003 0.21735
|
|
135 14F-2 0.00000 0.00000 -0.00426 0.00000 0.00000
|
|
136 14F+3 -0.20455 0.00000 0.00000 0.00000 0.00000
|
|
137 14F-3 0.00000 0.03090 0.00000 0.00000 0.00000
|
|
138 15G 0 0.00000 0.00015 0.00000 0.00000 0.00000
|
|
139 15G+1 0.00000 0.00000 0.00089 0.00000 0.00000
|
|
140 15G-1 0.00000 0.00000 0.00000 -0.01682 -0.01026
|
|
141 15G+2 0.00000 0.00292 0.00000 0.00000 0.00000
|
|
142 15G-2 0.00522 0.00000 0.00000 0.00000 0.00000
|
|
143 15G+3 0.00000 0.00000 0.00216 0.00000 0.00000
|
|
144 15G-3 0.00000 0.00000 0.00000 -0.01569 -0.01277
|
|
145 15G+4 0.00000 0.00607 0.00000 0.00000 0.00000
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|
146 15G-4 0.01397 0.00000 0.00000 0.00000 0.00000
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147 3 H 1S 0.00000 0.02947 0.00000 0.00000 0.00000
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148 2S 0.00000 0.06017 0.00000 0.00000 0.00000
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149 3S 0.00000 -7.83686 0.00000 0.00000 0.00000
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150 4S 0.00000 -3.62126 0.00000 0.00000 0.00000
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151 5S 0.00000 -0.24170 0.00000 0.00000 0.00000
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152 6PX -0.01111 0.00115 0.00000 0.00000 0.00000
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153 6PY -0.01925 -0.00067 0.00000 0.00000 0.00000
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154 6PZ 0.00000 0.00000 0.01503 -0.00868 -0.00906
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155 7PX 0.09628 0.00238 0.00000 0.00000 0.00000
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156 7PY 0.16676 -0.00137 0.00000 0.00000 0.00000
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157 7PZ 0.00000 0.00000 0.00396 -0.00228 0.10440
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158 8PX -0.69773 1.96850 0.00000 0.00000 0.00000
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159 8PY -1.20850 -1.13652 0.00000 0.00000 0.00000
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160 8PZ 0.00000 0.00000 -0.55601 0.32101 -1.14933
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161 9PX -1.23062 0.45264 0.00000 0.00000 0.00000
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162 9PY -2.13150 -0.26133 0.00000 0.00000 0.00000
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163 9PZ 0.00000 0.00000 -1.50368 0.86815 -2.25913
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164 10D 0 0.00000 -0.00001 0.00000 0.00000 0.00000
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165 10D+1 0.00000 0.00000 -0.02963 0.02071 -0.02066
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166 10D-1 0.00000 0.00000 0.02071 -0.00571 0.01193
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167 10D+2 -0.00406 0.00626 0.00000 0.00000 0.00000
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168 10D-2 -0.00234 -0.01085 0.00000 0.00000 0.00000
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169 11D 0 0.00000 0.09949 0.00000 0.00000 0.00000
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170 11D+1 0.00000 0.00000 0.18692 -0.12809 0.15491
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171 11D-1 0.00000 0.00000 -0.12809 0.03902 -0.08944
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172 11D+2 0.03646 -0.09482 0.00000 0.00000 0.00000
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173 11D-2 0.02105 0.16424 0.00000 0.00000 0.00000
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174 12D 0 0.00000 -0.18878 0.00000 0.00000 0.00000
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175 12D+1 0.00000 0.00000 0.82984 -0.39760 1.04064
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176 12D-1 0.00000 0.00000 -0.39760 0.37074 -0.60081
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177 12D+2 1.28884 0.04005 0.00000 0.00000 0.00000
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178 12D-2 0.74411 -0.06937 0.00000 0.00000 0.00000
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179 13F 0 0.00000 0.00000 -0.00460 0.00265 -0.00057
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180 13F+1 0.00282 -0.01658 0.00000 0.00000 0.00000
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181 13F-1 0.00488 0.00957 0.00000 0.00000 0.00000
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182 13F+2 0.00000 0.00000 0.00522 0.00089 0.00115
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183 13F-2 0.00000 0.00000 -0.00514 0.00522 -0.00199
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184 13F+3 0.00336 0.00000 0.00000 0.00000 0.00000
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185 13F-3 0.00000 -0.00775 0.00000 0.00000 0.00000
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186 14F 0 0.00000 0.00000 0.19220 -0.11097 0.14717
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187 14F+1 0.00902 0.06798 0.00000 0.00000 0.00000
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188 14F-1 0.01562 -0.03925 0.00000 0.00000 0.00000
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189 14F+2 0.00000 0.00000 -0.12743 0.06931 -0.10868
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190 14F-2 0.00000 0.00000 0.21646 -0.12743 0.18823
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191 14F+3 -0.20455 0.00000 0.00000 0.00000 0.00000
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192 14F-3 0.00000 0.03090 0.00000 0.00000 0.00000
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193 15G 0 0.00000 0.00015 0.00000 0.00000 0.00000
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194 15G+1 0.00000 0.00000 -0.01239 0.00767 -0.00888
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195 15G-1 0.00000 0.00000 0.00767 -0.00354 0.00513
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196 15G+2 -0.00452 -0.00146 0.00000 0.00000 0.00000
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197 15G-2 -0.00261 0.00253 0.00000 0.00000 0.00000
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198 15G+3 0.00000 0.00000 -0.00108 -0.00187 0.00000
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199 15G-3 0.00000 0.00000 -0.01359 0.00784 -0.01277
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200 15G+4 0.01210 -0.00304 0.00000 0.00000 0.00000
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|
201 15G-4 -0.00699 -0.00526 0.00000 0.00000 0.00000
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|
202 4 H 1S 0.00000 0.02947 0.00000 0.00000 0.00000
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|
203 2S 0.00000 0.06017 0.00000 0.00000 0.00000
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|
204 3S 0.00000 -7.83686 0.00000 0.00000 0.00000
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205 4S 0.00000 -3.62126 0.00000 0.00000 0.00000
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206 5S 0.00000 -0.24170 0.00000 0.00000 0.00000
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207 6PX -0.01111 -0.00115 0.00000 0.00000 0.00000
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208 6PY 0.01925 -0.00067 0.00000 0.00000 0.00000
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|
209 6PZ 0.00000 0.00000 -0.01503 -0.00868 -0.00906
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210 7PX 0.09628 -0.00238 0.00000 0.00000 0.00000
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|
211 7PY -0.16676 -0.00137 0.00000 0.00000 0.00000
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212 7PZ 0.00000 0.00000 -0.00396 -0.00228 0.10440
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213 8PX -0.69773 -1.96850 0.00000 0.00000 0.00000
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214 8PY 1.20850 -1.13652 0.00000 0.00000 0.00000
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215 8PZ 0.00000 0.00000 0.55601 0.32101 -1.14933
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216 9PX -1.23062 -0.45264 0.00000 0.00000 0.00000
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217 9PY 2.13150 -0.26133 0.00000 0.00000 0.00000
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218 9PZ 0.00000 0.00000 1.50368 0.86815 -2.25913
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219 10D 0 0.00000 -0.00001 0.00000 0.00000 0.00000
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220 10D+1 0.00000 0.00000 -0.02963 -0.02071 0.02066
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221 10D-1 0.00000 0.00000 -0.02071 -0.00571 0.01193
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222 10D+2 0.00406 0.00626 0.00000 0.00000 0.00000
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223 10D-2 -0.00234 0.01085 0.00000 0.00000 0.00000
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224 11D 0 0.00000 0.09949 0.00000 0.00000 0.00000
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225 11D+1 0.00000 0.00000 0.18692 0.12809 -0.15491
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226 11D-1 0.00000 0.00000 0.12809 0.03902 -0.08944
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227 11D+2 -0.03646 -0.09482 0.00000 0.00000 0.00000
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228 11D-2 0.02105 -0.16424 0.00000 0.00000 0.00000
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229 12D 0 0.00000 -0.18878 0.00000 0.00000 0.00000
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230 12D+1 0.00000 0.00000 0.82984 0.39760 -1.04064
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231 12D-1 0.00000 0.00000 0.39760 0.37074 -0.60081
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232 12D+2 -1.28884 0.04005 0.00000 0.00000 0.00000
|
|
233 12D-2 0.74411 0.06937 0.00000 0.00000 0.00000
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234 13F 0 0.00000 0.00000 0.00460 0.00265 -0.00057
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235 13F+1 0.00282 0.01658 0.00000 0.00000 0.00000
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236 13F-1 -0.00488 0.00957 0.00000 0.00000 0.00000
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237 13F+2 0.00000 0.00000 -0.00522 0.00089 0.00115
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238 13F-2 0.00000 0.00000 -0.00514 -0.00522 0.00199
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239 13F+3 0.00336 0.00000 0.00000 0.00000 0.00000
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240 13F-3 0.00000 -0.00775 0.00000 0.00000 0.00000
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241 14F 0 0.00000 0.00000 -0.19220 -0.11097 0.14717
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242 14F+1 0.00902 -0.06798 0.00000 0.00000 0.00000
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243 14F-1 -0.01562 -0.03925 0.00000 0.00000 0.00000
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244 14F+2 0.00000 0.00000 0.12743 0.06931 -0.10868
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245 14F-2 0.00000 0.00000 0.21646 0.12743 -0.18823
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246 14F+3 -0.20455 0.00000 0.00000 0.00000 0.00000
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247 14F-3 0.00000 0.03090 0.00000 0.00000 0.00000
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248 15G 0 0.00000 0.00015 0.00000 0.00000 0.00000
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249 15G+1 0.00000 0.00000 -0.01239 -0.00767 0.00888
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250 15G-1 0.00000 0.00000 -0.00767 -0.00354 0.00513
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251 15G+2 0.00452 -0.00146 0.00000 0.00000 0.00000
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252 15G-2 -0.00261 -0.00253 0.00000 0.00000 0.00000
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253 15G+3 0.00000 0.00000 -0.00108 0.00187 0.00000
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254 15G-3 0.00000 0.00000 0.01359 0.00784 -0.01277
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255 15G+4 -0.01210 -0.00304 0.00000 0.00000 0.00000
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|
256 15G-4 -0.00699 0.00526 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
(E")--V (E")--V (E')--V (E')--V (A1")--V
|
|
Eigenvalues -- 1.55159 1.55159 1.55803 1.55803 1.68726
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|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
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7 7PX 0.00000 0.00000 0.03922 0.00000 0.00000
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8 7PY 0.00000 0.00000 0.00000 0.03922 0.00000
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9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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10 8PX 0.00000 0.00000 -0.87121 0.00000 0.00000
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11 8PY 0.00000 0.00000 0.00000 -0.87121 0.00000
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12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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13 9PX 0.00000 0.00000 6.64048 0.00000 0.00000
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14 9PY 0.00000 0.00000 0.00000 6.64048 0.00000
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15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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16 10PX 0.00000 0.00000 13.36057 0.00000 0.00000
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17 10PY 0.00000 0.00000 0.00000 13.36057 0.00000
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18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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19 11PX 0.00000 0.00000 1.08278 0.00000 0.00000
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20 11PY 0.00000 0.00000 0.00000 1.08278 0.00000
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21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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23 12D+1 -0.01090 0.00000 0.00000 0.00000 0.00000
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24 12D-1 0.00000 0.01090 0.00000 0.00000 0.00000
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25 12D+2 0.00000 0.00000 0.00000 0.02778 0.00000
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26 12D-2 0.00000 0.00000 0.02778 0.00000 0.00000
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27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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28 13D+1 -0.06574 0.00000 0.00000 0.00000 0.00000
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|
29 13D-1 0.00000 0.06574 0.00000 0.00000 0.00000
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30 13D+2 0.00000 0.00000 0.00000 -0.00065 0.00000
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31 13D-2 0.00000 0.00000 -0.00065 0.00000 0.00000
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32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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33 14D+1 1.50286 0.00000 0.00000 0.00000 0.00000
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34 14D-1 0.00000 -1.50286 0.00000 0.00000 0.00000
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35 14D+2 0.00000 0.00000 0.00000 -2.06323 0.00000
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36 14D-2 0.00000 0.00000 -2.06323 0.00000 0.00000
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37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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38 15D+1 2.84802 0.00000 0.00000 0.00000 0.00000
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|
39 15D-1 0.00000 -2.84802 0.00000 0.00000 0.00000
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40 15D+2 0.00000 0.00000 0.00000 -5.66110 0.00000
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41 15D-2 0.00000 0.00000 -5.66110 0.00000 0.00000
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42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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43 16F+1 0.00000 0.00000 -0.00429 0.00000 0.00000
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44 16F-1 0.00000 0.00000 0.00000 -0.00429 0.00000
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|
45 16F+2 0.00000 0.01039 0.00000 0.00000 0.00000
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46 16F-2 -0.01039 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
50 17F+1 0.00000 0.00000 -0.31427 0.00000 0.00000
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|
51 17F-1 0.00000 0.00000 0.00000 -0.31427 0.00000
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|
52 17F+2 0.00000 0.13864 0.00000 0.00000 0.00000
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|
53 17F-2 -0.13864 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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57 18F+1 0.00000 0.00000 -2.25405 0.00000 0.00000
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58 18F-1 0.00000 0.00000 0.00000 -2.25405 0.00000
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|
59 18F+2 0.00000 2.18188 0.00000 0.00000 0.00000
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60 18F-2 -2.18188 0.00000 0.00000 0.00000 0.00000
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61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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64 19G+1 0.01266 0.00000 0.00000 0.00000 0.00000
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65 19G-1 0.00000 -0.01266 0.00000 0.00000 0.00000
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66 19G+2 0.00000 0.00000 0.00000 -0.00510 0.00000
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67 19G-2 0.00000 0.00000 -0.00510 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 -0.04674
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69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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70 19G+4 0.00000 0.00000 0.00000 0.02362 0.00000
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71 19G-4 0.00000 0.00000 -0.02362 0.00000 0.00000
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72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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73 20G+1 -0.36775 0.00000 0.00000 0.00000 0.00000
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74 20G-1 0.00000 0.36775 0.00000 0.00000 0.00000
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75 20G+2 0.00000 0.00000 0.00000 0.22919 0.00000
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76 20G-2 0.00000 0.00000 0.22919 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.42970
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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79 20G+4 0.00000 0.00000 0.00000 0.53410 0.00000
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80 20G-4 0.00000 0.00000 -0.53410 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 0.00000 0.04293 0.00000 0.00000
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83 21H-1 0.00000 0.00000 0.00000 0.04293 0.00000
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84 21H+2 0.00000 -0.05659 0.00000 0.00000 0.00000
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85 21H-2 0.05659 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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88 21H+4 0.00000 -0.03010 0.00000 0.00000 0.00000
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89 21H-4 -0.03010 0.00000 0.00000 0.00000 0.00000
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|
90 21H+5 0.00000 0.00000 0.02604 0.00000 0.00000
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|
91 21H-5 0.00000 0.00000 0.00000 -0.02604 0.00000
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|
92 2 H 1S 0.00000 0.00000 0.00000 0.00204 0.00000
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|
93 2S 0.00000 0.00000 0.00000 0.19353 0.00000
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|
94 3S 0.00000 0.00000 0.00000 -8.33168 0.00000
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|
95 4S 0.00000 0.00000 0.00000 -12.83476 0.00000
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96 5S 0.00000 0.00000 0.00000 0.24365 0.00000
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97 6PX 0.00000 0.00000 0.01544 0.00000 0.00000
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98 6PY 0.00000 0.00000 0.00000 -0.00121 0.00000
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99 6PZ 0.00000 0.02314 0.00000 0.00000 0.00000
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100 7PX 0.00000 0.00000 -0.03740 0.00000 0.00000
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|
101 7PY 0.00000 0.00000 0.00000 -0.02050 0.00000
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102 7PZ 0.00000 -0.15974 0.00000 0.00000 0.00000
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103 8PX 0.00000 0.00000 -0.23148 0.00000 0.00000
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|
104 8PY 0.00000 0.00000 0.00000 2.88552 0.00000
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105 8PZ 0.00000 1.30359 0.00000 0.00000 0.00000
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106 9PX 0.00000 0.00000 0.00707 0.00000 0.00000
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107 9PY 0.00000 0.00000 0.00000 3.15107 0.00000
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108 9PZ 0.00000 2.98081 0.00000 0.00000 0.00000
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109 10D 0 0.00000 0.00000 0.00000 -0.03062 0.00000
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110 10D+1 -0.02722 0.00000 0.00000 0.00000 0.03577
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|
111 10D-1 0.00000 0.00979 0.00000 0.00000 0.00000
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112 10D+2 0.00000 0.00000 0.00000 -0.02203 0.00000
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113 10D-2 0.00000 0.00000 -0.02454 0.00000 0.00000
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114 11D 0 0.00000 0.00000 0.00000 0.22202 0.00000
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|
115 11D+1 0.10741 0.00000 0.00000 0.00000 -0.15558
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|
116 11D-1 0.00000 -0.10017 0.00000 0.00000 0.00000
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|
117 11D+2 0.00000 0.00000 0.00000 0.26601 0.00000
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|
118 11D-2 0.00000 0.00000 0.16684 0.00000 0.00000
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|
119 12D 0 0.00000 0.00000 0.00000 0.06618 0.00000
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|
120 12D+1 -0.27102 0.00000 0.00000 0.00000 0.93630
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|
121 12D-1 0.00000 -1.33258 0.00000 0.00000 0.00000
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|
122 12D+2 0.00000 0.00000 0.00000 0.35668 0.00000
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|
123 12D-2 0.00000 0.00000 0.30233 0.00000 0.00000
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|
124 13F 0 0.00000 0.00069 0.00000 0.00000 0.00000
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|
125 13F+1 0.00000 0.00000 -0.00176 0.00000 0.00000
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126 13F-1 0.00000 0.00000 0.00000 -0.00655 0.00000
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|
127 13F+2 0.00000 -0.00023 0.00000 0.00000 0.00000
|
|
128 13F-2 0.00946 0.00000 0.00000 0.00000 0.00526
|
|
129 13F+3 0.00000 0.00000 -0.00159 0.00000 0.00000
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|
130 13F-3 0.00000 0.00000 0.00000 -0.01425 0.00000
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|
131 14F 0 0.00000 -0.13895 0.00000 0.00000 0.00000
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|
132 14F+1 0.00000 0.00000 0.03565 0.00000 0.00000
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133 14F-1 0.00000 0.00000 0.00000 -0.05557 0.00000
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|
134 14F+2 0.00000 -0.15990 0.00000 0.00000 0.00000
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135 14F-2 -0.04020 0.00000 0.00000 0.00000 -0.12306
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|
136 14F+3 0.00000 0.00000 0.16042 0.00000 0.00000
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137 14F-3 0.00000 0.00000 0.00000 -0.01832 0.00000
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138 15G 0 0.00000 0.00000 0.00000 -0.00243 0.00000
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|
139 15G+1 0.00199 0.00000 0.00000 0.00000 -0.00310
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|
140 15G-1 0.00000 0.01090 0.00000 0.00000 0.00000
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141 15G+2 0.00000 0.00000 0.00000 -0.00285 0.00000
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|
142 15G-2 0.00000 0.00000 -0.00089 0.00000 0.00000
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|
143 15G+3 0.00213 0.00000 0.00000 0.00000 -0.01197
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|
144 15G-3 0.00000 0.00578 0.00000 0.00000 0.00000
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|
145 15G+4 0.00000 0.00000 0.00000 0.00176 0.00000
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|
146 15G-4 0.00000 0.00000 -0.01222 0.00000 0.00000
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|
147 3 H 1S 0.00000 0.00000 0.00176 -0.00102 0.00000
|
|
148 2S 0.00000 0.00000 0.16760 -0.09676 0.00000
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|
149 3S 0.00000 0.00000 -7.21544 4.16584 0.00000
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|
150 4S 0.00000 0.00000 -11.11523 6.41738 0.00000
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|
151 5S 0.00000 0.00000 0.21100 -0.12182 0.00000
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|
152 6PX 0.00000 0.00000 0.00295 0.00721 0.00000
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|
153 6PY 0.00000 0.00000 0.00721 0.01128 0.00000
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|
154 6PZ -0.02004 -0.01157 0.00000 0.00000 0.00000
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155 7PX 0.00000 0.00000 -0.02472 -0.00732 0.00000
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|
156 7PY 0.00000 0.00000 -0.00732 -0.03317 0.00000
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|
157 7PZ 0.13834 0.07987 0.00000 0.00000 0.00000
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158 8PX 0.00000 0.00000 2.10627 -1.34970 0.00000
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|
159 8PY 0.00000 0.00000 -1.34970 0.54777 0.00000
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160 8PZ -1.12894 -0.65179 0.00000 0.00000 0.00000
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161 9PX 0.00000 0.00000 2.36507 -1.36139 0.00000
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162 9PY 0.00000 0.00000 -1.36139 0.79307 0.00000
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163 9PZ -2.58145 -1.49040 0.00000 0.00000 0.00000
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164 10D 0 0.00000 0.00000 -0.02652 0.01531 0.00000
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165 10D+1 -0.01415 0.00755 0.00000 0.00000 -0.01789
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166 10D-1 -0.00755 0.02286 0.00000 0.00000 -0.03098
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167 10D+2 0.00000 0.00000 -0.00109 -0.02391 0.00000
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168 10D-2 0.00000 0.00000 -0.02266 -0.00109 0.00000
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169 11D 0 0.00000 0.00000 0.19227 -0.11101 0.00000
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170 11D+1 0.10198 -0.00313 0.00000 0.00000 0.07779
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171 11D-1 0.00313 -0.10560 0.00000 0.00000 0.13473
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172 11D+2 0.00000 0.00000 -0.04294 0.19163 0.00000
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173 11D-2 0.00000 0.00000 0.24122 -0.04294 0.00000
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174 12D 0 0.00000 0.00000 0.05731 -0.03309 0.00000
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175 12D+1 0.93168 0.69438 0.00000 0.00000 -0.46815
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176 12D-1 -0.69438 -0.12988 0.00000 0.00000 -0.81086
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177 12D+2 0.00000 0.00000 -0.02353 0.31592 0.00000
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178 12D-2 0.00000 0.00000 0.34309 -0.02353 0.00000
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179 13F 0 -0.00059 -0.00034 0.00000 0.00000 0.00000
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180 13F+1 0.00000 0.00000 -0.00535 0.00207 0.00000
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181 13F-1 0.00000 0.00000 0.00207 -0.00295 0.00000
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182 13F+2 0.00399 -0.00715 0.00000 0.00000 -0.00456
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183 13F-2 0.00254 -0.00399 0.00000 0.00000 -0.00263
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184 13F+3 0.00000 0.00000 0.00080 0.00138 0.00000
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185 13F-3 0.00000 0.00000 -0.01234 0.00712 0.00000
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186 14F 0 0.12033 0.06947 0.00000 0.00000 0.00000
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187 14F+1 0.00000 0.00000 -0.03276 0.03950 0.00000
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188 14F-1 0.00000 0.00000 0.03950 0.01285 0.00000
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189 14F+2 -0.08665 -0.00982 0.00000 0.00000 0.10658
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190 14F-2 0.10987 0.08665 0.00000 0.00000 0.06153
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191 14F+3 0.00000 0.00000 -0.08021 -0.13892 0.00000
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192 14F-3 0.00000 0.00000 -0.01587 0.00916 0.00000
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193 15G 0 0.00000 0.00000 -0.00211 0.00122 0.00000
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194 15G+1 -0.00767 -0.00558 0.00000 0.00000 0.00155
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195 15G-1 0.00558 0.00123 0.00000 0.00000 0.00268
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196 15G+2 0.00000 0.00000 0.00085 -0.00138 0.00000
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197 15G-2 0.00000 0.00000 -0.00236 0.00085 0.00000
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198 15G+3 -0.00107 0.00185 0.00000 0.00000 -0.01197
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199 15G-3 -0.00501 -0.00289 0.00000 0.00000 0.00000
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200 15G+4 0.00000 0.00000 0.00453 0.00960 0.00000
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201 15G-4 0.00000 0.00000 -0.00437 -0.00453 0.00000
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202 4 H 1S 0.00000 0.00000 -0.00176 -0.00102 0.00000
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203 2S 0.00000 0.00000 -0.16760 -0.09676 0.00000
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204 3S 0.00000 0.00000 7.21544 4.16584 0.00000
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205 4S 0.00000 0.00000 11.11523 6.41738 0.00000
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206 5S 0.00000 0.00000 -0.21100 -0.12182 0.00000
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207 6PX 0.00000 0.00000 0.00295 -0.00721 0.00000
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208 6PY 0.00000 0.00000 -0.00721 0.01128 0.00000
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209 6PZ 0.02004 -0.01157 0.00000 0.00000 0.00000
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210 7PX 0.00000 0.00000 -0.02472 0.00732 0.00000
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211 7PY 0.00000 0.00000 0.00732 -0.03317 0.00000
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212 7PZ -0.13834 0.07987 0.00000 0.00000 0.00000
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213 8PX 0.00000 0.00000 2.10627 1.34970 0.00000
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214 8PY 0.00000 0.00000 1.34970 0.54777 0.00000
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215 8PZ 1.12894 -0.65179 0.00000 0.00000 0.00000
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216 9PX 0.00000 0.00000 2.36507 1.36139 0.00000
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217 9PY 0.00000 0.00000 1.36139 0.79307 0.00000
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218 9PZ 2.58145 -1.49040 0.00000 0.00000 0.00000
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219 10D 0 0.00000 0.00000 0.02652 0.01531 0.00000
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220 10D+1 -0.01415 -0.00755 0.00000 0.00000 -0.01789
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221 10D-1 0.00755 0.02286 0.00000 0.00000 0.03098
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222 10D+2 0.00000 0.00000 0.00109 -0.02391 0.00000
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223 10D-2 0.00000 0.00000 -0.02266 0.00109 0.00000
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224 11D 0 0.00000 0.00000 -0.19227 -0.11101 0.00000
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225 11D+1 0.10198 0.00313 0.00000 0.00000 0.07779
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226 11D-1 -0.00313 -0.10560 0.00000 0.00000 -0.13473
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227 11D+2 0.00000 0.00000 0.04294 0.19163 0.00000
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228 11D-2 0.00000 0.00000 0.24122 0.04294 0.00000
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229 12D 0 0.00000 0.00000 -0.05731 -0.03309 0.00000
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230 12D+1 0.93168 -0.69438 0.00000 0.00000 -0.46815
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231 12D-1 0.69438 -0.12988 0.00000 0.00000 0.81086
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232 12D+2 0.00000 0.00000 0.02353 0.31592 0.00000
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233 12D-2 0.00000 0.00000 0.34309 0.02353 0.00000
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234 13F 0 0.00059 -0.00034 0.00000 0.00000 0.00000
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235 13F+1 0.00000 0.00000 -0.00535 -0.00207 0.00000
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236 13F-1 0.00000 0.00000 -0.00207 -0.00295 0.00000
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237 13F+2 -0.00399 -0.00715 0.00000 0.00000 0.00456
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238 13F-2 0.00254 0.00399 0.00000 0.00000 -0.00263
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239 13F+3 0.00000 0.00000 0.00080 -0.00138 0.00000
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240 13F-3 0.00000 0.00000 0.01234 0.00712 0.00000
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241 14F 0 -0.12033 0.06947 0.00000 0.00000 0.00000
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242 14F+1 0.00000 0.00000 -0.03276 -0.03950 0.00000
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243 14F-1 0.00000 0.00000 -0.03950 0.01285 0.00000
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244 14F+2 0.08665 -0.00982 0.00000 0.00000 -0.10658
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245 14F-2 0.10987 -0.08665 0.00000 0.00000 0.06153
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246 14F+3 0.00000 0.00000 -0.08021 0.13892 0.00000
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247 14F-3 0.00000 0.00000 0.01587 0.00916 0.00000
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248 15G 0 0.00000 0.00000 0.00211 0.00122 0.00000
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249 15G+1 -0.00767 0.00558 0.00000 0.00000 0.00155
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250 15G-1 -0.00558 0.00123 0.00000 0.00000 -0.00268
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251 15G+2 0.00000 0.00000 -0.00085 -0.00138 0.00000
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252 15G-2 0.00000 0.00000 -0.00236 -0.00085 0.00000
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253 15G+3 -0.00107 -0.00185 0.00000 0.00000 -0.01197
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254 15G-3 0.00501 -0.00289 0.00000 0.00000 0.00000
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255 15G+4 0.00000 0.00000 -0.00453 0.00960 0.00000
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|
256 15G-4 0.00000 0.00000 -0.00437 0.00453 0.00000
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|
46 47 48 49 50
|
|
(A1')--V (E')--V (E')--V (E")--V (E")--V
|
|
Eigenvalues -- 1.76198 1.89652 1.89652 1.92834 1.92834
|
|
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2 2S -0.15281 0.00000 0.00000 0.00000 0.00000
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3 3S -0.05453 0.00000 0.00000 0.00000 0.00000
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4 4S -4.92926 0.00000 0.00000 0.00000 0.00000
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5 5S 28.81898 0.00000 0.00000 0.00000 0.00000
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6 6S 6.06048 0.00000 0.00000 0.00000 0.00000
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7 7PX 0.00000 -0.02730 0.00000 0.00000 0.00000
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8 7PY 0.00000 0.00000 -0.02730 0.00000 0.00000
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9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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10 8PX 0.00000 1.13469 0.00000 0.00000 0.00000
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11 8PY 0.00000 0.00000 1.13469 0.00000 0.00000
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12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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13 9PX 0.00000 -15.92749 0.00000 0.00000 0.00000
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14 9PY 0.00000 0.00000 -15.92749 0.00000 0.00000
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15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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16 10PX 0.00000 -23.19002 0.00000 0.00000 0.00000
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17 10PY 0.00000 0.00000 -23.19002 0.00000 0.00000
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18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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19 11PX 0.00000 0.79897 0.00000 0.00000 0.00000
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20 11PY 0.00000 0.00000 0.79897 0.00000 0.00000
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21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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22 12D 0 0.04994 0.00000 0.00000 0.00000 0.00000
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23 12D+1 0.00000 0.00000 0.00000 0.01434 0.00000
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24 12D-1 0.00000 0.00000 0.00000 0.00000 0.01434
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25 12D+2 0.00000 0.00000 -0.03532 0.00000 0.00000
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26 12D-2 0.00000 -0.03532 0.00000 0.00000 0.00000
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27 13D 0 -0.09453 0.00000 0.00000 0.00000 0.00000
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28 13D+1 0.00000 0.00000 0.00000 0.08006 0.00000
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29 13D-1 0.00000 0.00000 0.00000 0.00000 0.08006
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30 13D+2 0.00000 0.00000 -0.02409 0.00000 0.00000
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31 13D-2 0.00000 -0.02409 0.00000 0.00000 0.00000
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32 14D 0 -2.20081 0.00000 0.00000 0.00000 0.00000
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33 14D+1 0.00000 0.00000 0.00000 -2.61254 0.00000
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34 14D-1 0.00000 0.00000 0.00000 0.00000 -2.61254
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35 14D+2 0.00000 0.00000 12.16595 0.00000 0.00000
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36 14D-2 0.00000 12.16595 0.00000 0.00000 0.00000
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37 15D 0 -1.99760 0.00000 0.00000 0.00000 0.00000
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38 15D+1 0.00000 0.00000 0.00000 -1.65693 0.00000
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39 15D-1 0.00000 0.00000 0.00000 0.00000 -1.65693
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40 15D+2 0.00000 0.00000 9.06041 0.00000 0.00000
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41 15D-2 0.00000 9.06041 0.00000 0.00000 0.00000
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42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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43 16F+1 0.00000 -0.05798 0.00000 0.00000 0.00000
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44 16F-1 0.00000 0.00000 -0.05798 0.00000 0.00000
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45 16F+2 0.00000 0.00000 0.00000 0.00000 -0.06458
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46 16F-2 0.00000 0.00000 0.00000 -0.06458 0.00000
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47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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48 16F-3 0.08875 0.00000 0.00000 0.00000 0.00000
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49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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50 17F+1 0.00000 0.92017 0.00000 0.00000 0.00000
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51 17F-1 0.00000 0.00000 0.92017 0.00000 0.00000
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52 17F+2 0.00000 0.00000 0.00000 0.00000 0.57772
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53 17F-2 0.00000 0.00000 0.00000 0.57772 0.00000
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54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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55 17F-3 -0.96998 0.00000 0.00000 0.00000 0.00000
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56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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57 18F+1 0.00000 1.85076 0.00000 0.00000 0.00000
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58 18F-1 0.00000 0.00000 1.85076 0.00000 0.00000
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59 18F+2 0.00000 0.00000 0.00000 0.00000 1.68059
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60 18F-2 0.00000 0.00000 0.00000 1.68059 0.00000
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61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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62 18F-3 -1.58072 0.00000 0.00000 0.00000 0.00000
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63 19G 0 0.02355 0.00000 0.00000 0.00000 0.00000
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64 19G+1 0.00000 0.00000 0.00000 0.00219 0.00000
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65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00219
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66 19G+2 0.00000 0.00000 -0.03641 0.00000 0.00000
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67 19G-2 0.00000 -0.03641 0.00000 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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70 19G+4 0.00000 0.00000 -0.02069 0.00000 0.00000
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71 19G-4 0.00000 0.02069 0.00000 0.00000 0.00000
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72 20G 0 0.13364 0.00000 0.00000 0.00000 0.00000
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73 20G+1 0.00000 0.00000 0.00000 0.42733 0.00000
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74 20G-1 0.00000 0.00000 0.00000 0.00000 0.42733
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75 20G+2 0.00000 0.00000 -0.68468 0.00000 0.00000
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76 20G-2 0.00000 -0.68468 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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79 20G+4 0.00000 0.00000 -0.27146 0.00000 0.00000
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80 20G-4 0.00000 0.27146 0.00000 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 -0.03588 0.00000 0.00000 0.00000
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83 21H-1 0.00000 0.00000 -0.03588 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 -0.04013
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85 21H-2 0.00000 0.00000 0.00000 -0.04013 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.02028 0.00000 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 -0.04140
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89 21H-4 0.00000 0.00000 0.00000 0.04140 0.00000
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90 21H+5 0.00000 0.12335 0.00000 0.00000 0.00000
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91 21H-5 0.00000 0.00000 -0.12335 0.00000 0.00000
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|
92 2 H 1S 0.00929 0.00000 0.03260 0.00000 0.00000
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|
93 2S 0.17277 0.00000 -0.89716 0.00000 0.00000
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|
94 3S -5.11431 0.00000 19.41419 0.00000 0.00000
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95 4S -7.53221 0.00000 27.90433 0.00000 0.00000
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|
96 5S 0.09532 0.00000 -2.37873 0.00000 0.00000
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97 6PX 0.00000 0.00233 0.00000 0.00000 0.00000
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98 6PY 0.00935 0.00000 -0.00159 0.00000 0.00000
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99 6PZ 0.00000 0.00000 0.00000 0.00000 0.00349
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100 7PX 0.00000 0.07101 0.00000 0.00000 0.00000
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101 7PY -0.07052 0.00000 0.17025 0.00000 0.00000
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102 7PZ 0.00000 0.00000 0.00000 0.00000 -0.09493
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103 8PX 0.00000 -0.74830 0.00000 0.00000 0.00000
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104 8PY 2.30587 0.00000 -7.55975 0.00000 0.00000
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105 8PZ 0.00000 0.00000 0.00000 0.00000 1.11052
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106 9PX 0.00000 -3.77633 0.00000 0.00000 0.00000
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107 9PY 3.09052 0.00000 -11.79691 0.00000 0.00000
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108 9PZ 0.00000 0.00000 0.00000 0.00000 3.07883
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109 10D 0 -0.03252 0.00000 0.03275 0.00000 0.00000
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110 10D+1 0.00000 0.00000 0.00000 -0.04040 0.00000
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111 10D-1 0.00000 0.00000 0.00000 0.00000 -0.01857
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112 10D+2 -0.00050 0.00000 0.03274 0.00000 0.00000
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113 10D-2 0.00000 -0.00509 0.00000 0.00000 0.00000
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114 11D 0 0.23726 0.00000 -0.37523 0.00000 0.00000
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115 11D+1 0.00000 0.00000 0.00000 0.19409 0.00000
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116 11D-1 0.00000 0.00000 0.00000 0.00000 0.02366
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|
117 11D+2 0.14790 0.00000 -0.52561 0.00000 0.00000
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|
118 11D-2 0.00000 0.05237 0.00000 0.00000 0.00000
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119 12D 0 -0.25007 0.00000 -1.36567 0.00000 0.00000
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120 12D+1 0.00000 0.00000 0.00000 -0.75262 0.00000
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|
121 12D-1 0.00000 0.00000 0.00000 0.00000 -2.64522
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122 12D+2 0.70399 0.00000 -2.85044 0.00000 0.00000
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123 12D-2 0.00000 2.29358 0.00000 0.00000 0.00000
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124 13F 0 0.00000 0.00000 0.00000 0.00000 0.00309
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125 13F+1 0.00000 -0.01216 0.00000 0.00000 0.00000
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126 13F-1 -0.01168 0.00000 0.01843 0.00000 0.00000
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|
127 13F+2 0.00000 0.00000 0.00000 0.00000 0.01079
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128 13F-2 0.00000 0.00000 0.00000 0.00314 0.00000
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129 13F+3 0.00000 -0.02070 0.00000 0.00000 0.00000
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130 13F-3 -0.01688 0.00000 0.01657 0.00000 0.00000
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131 14F 0 0.00000 0.00000 0.00000 0.00000 -0.23681
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132 14F+1 0.00000 0.16083 0.00000 0.00000 0.00000
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133 14F-1 -0.00268 0.00000 0.16262 0.00000 0.00000
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134 14F+2 0.00000 0.00000 0.00000 0.00000 -0.33375
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135 14F-2 0.00000 0.00000 0.00000 -0.01838 0.00000
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136 14F+3 0.00000 0.40464 0.00000 0.00000 0.00000
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137 14F-3 -0.03855 0.00000 0.26140 0.00000 0.00000
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138 15G 0 0.00280 0.00000 0.00327 0.00000 0.00000
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139 15G+1 0.00000 0.00000 0.00000 -0.00008 0.00000
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140 15G-1 0.00000 0.00000 0.00000 0.00000 0.02092
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141 15G+2 0.00208 0.00000 0.00834 0.00000 0.00000
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142 15G-2 0.00000 -0.01067 0.00000 0.00000 0.00000
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143 15G+3 0.00000 0.00000 0.00000 0.00305 0.00000
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144 15G-3 0.00000 0.00000 0.00000 0.00000 0.01835
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145 15G+4 -0.00682 0.00000 0.01345 0.00000 0.00000
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146 15G-4 0.00000 -0.01791 0.00000 0.00000 0.00000
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147 3 H 1S 0.00929 0.02823 -0.01630 0.00000 0.00000
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148 2S 0.17277 -0.77696 0.44858 0.00000 0.00000
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149 3S -5.11431 16.81318 -9.70709 0.00000 0.00000
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150 4S -7.53221 24.16586 -13.95217 0.00000 0.00000
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151 5S 0.09532 -2.06004 1.18936 0.00000 0.00000
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152 6PX 0.00810 -0.00061 0.00170 0.00000 0.00000
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153 6PY -0.00467 0.00170 0.00135 0.00000 0.00000
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154 6PZ 0.00000 0.00000 0.00000 0.00302 -0.00174
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155 7PX -0.06107 0.14544 -0.04297 0.00000 0.00000
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156 7PY 0.03526 -0.04297 0.09582 0.00000 0.00000
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157 7PZ 0.00000 0.00000 0.00000 -0.08221 0.04746
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158 8PX 1.99694 -5.85689 2.94944 0.00000 0.00000
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159 8PY -1.15294 2.94944 -2.45116 0.00000 0.00000
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160 8PZ 0.00000 0.00000 0.00000 0.96174 -0.55526
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161 9PX 2.67647 -9.79177 3.47301 0.00000 0.00000
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162 9PY -1.54526 3.47301 -5.78148 0.00000 0.00000
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163 9PZ 0.00000 0.00000 0.00000 2.66635 -1.53942
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164 10D 0 -0.03252 0.02836 -0.01637 0.00000 0.00000
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165 10D+1 0.00000 0.00000 0.00000 -0.02403 -0.00945
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166 10D-1 0.00000 0.00000 0.00000 -0.00945 -0.03495
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167 10D+2 0.00025 -0.01638 0.00437 0.00000 0.00000
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168 10D-2 -0.00043 0.02329 -0.01638 0.00000 0.00000
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169 11D 0 0.23726 -0.32496 0.18762 0.00000 0.00000
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170 11D+1 0.00000 0.00000 0.00000 0.06626 0.07380
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171 11D-1 0.00000 0.00000 0.00000 0.07380 0.15148
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172 11D+2 -0.07395 0.25027 -0.09213 0.00000 0.00000
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173 11D-2 0.12809 -0.38111 0.25027 0.00000 0.00000
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174 12D 0 -0.25007 -1.18270 0.68283 0.00000 0.00000
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175 12D+1 0.00000 0.00000 0.00000 -2.17207 0.81952
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176 12D-1 0.00000 0.00000 0.00000 0.81952 -1.22577
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177 12D+2 -0.35200 2.22743 1.00757 0.00000 0.00000
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|
178 12D-2 0.60967 -1.56444 2.22743 0.00000 0.00000
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|
179 13F 0 0.00000 0.00000 0.00000 0.00267 -0.00154
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180 13F+1 -0.01012 0.01078 -0.01325 0.00000 0.00000
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|
181 13F-1 0.00584 -0.01325 -0.00451 0.00000 0.00000
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182 13F+2 0.00000 0.00000 0.00000 -0.00331 0.00505
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183 13F-2 0.00000 0.00000 0.00000 0.00888 -0.00331
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|
184 13F+3 0.00000 0.01035 0.01793 0.00000 0.00000
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|
185 13F-3 -0.01688 0.01435 -0.00828 0.00000 0.00000
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186 14F 0 0.00000 0.00000 0.00000 -0.20508 0.11841
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187 14F+1 -0.00232 0.16217 -0.00078 0.00000 0.00000
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|
188 14F-1 0.00134 -0.00078 0.16128 0.00000 0.00000
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|
189 14F+2 0.00000 0.00000 0.00000 0.13656 -0.09723
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|
190 14F-2 0.00000 0.00000 0.00000 -0.25491 0.13656
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|
191 14F+3 0.00000 -0.20232 -0.35042 0.00000 0.00000
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|
192 14F-3 -0.03855 0.22638 -0.13070 0.00000 0.00000
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|
193 15G 0 0.00280 0.00283 -0.00164 0.00000 0.00000
|
|
194 15G+1 0.00000 0.00000 0.00000 0.01567 -0.00910
|
|
195 15G-1 0.00000 0.00000 0.00000 -0.00910 0.00517
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|
196 15G+2 -0.00104 -0.00823 -0.00592 0.00000 0.00000
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|
197 15G-2 0.00180 0.00359 -0.00823 0.00000 0.00000
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198 15G+3 0.00000 0.00000 0.00000 -0.00152 -0.00264
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|
199 15G-3 0.00000 0.00000 0.00000 0.01589 -0.00918
|
|
200 15G+4 0.00341 0.00193 0.01679 0.00000 0.00000
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|
201 15G-4 0.00591 -0.01456 -0.00193 0.00000 0.00000
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|
202 4 H 1S 0.00929 -0.02823 -0.01630 0.00000 0.00000
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|
203 2S 0.17277 0.77696 0.44858 0.00000 0.00000
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|
204 3S -5.11431 -16.81318 -9.70709 0.00000 0.00000
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|
205 4S -7.53221 -24.16586 -13.95217 0.00000 0.00000
|
|
206 5S 0.09532 2.06004 1.18936 0.00000 0.00000
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|
207 6PX -0.00810 -0.00061 -0.00170 0.00000 0.00000
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208 6PY -0.00467 -0.00170 0.00135 0.00000 0.00000
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|
209 6PZ 0.00000 0.00000 0.00000 -0.00302 -0.00174
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|
210 7PX 0.06107 0.14544 0.04297 0.00000 0.00000
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|
211 7PY 0.03526 0.04297 0.09582 0.00000 0.00000
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|
212 7PZ 0.00000 0.00000 0.00000 0.08221 0.04746
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213 8PX -1.99694 -5.85689 -2.94944 0.00000 0.00000
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214 8PY -1.15294 -2.94944 -2.45116 0.00000 0.00000
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215 8PZ 0.00000 0.00000 0.00000 -0.96174 -0.55526
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216 9PX -2.67647 -9.79177 -3.47301 0.00000 0.00000
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|
217 9PY -1.54526 -3.47301 -5.78148 0.00000 0.00000
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218 9PZ 0.00000 0.00000 0.00000 -2.66635 -1.53942
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219 10D 0 -0.03252 -0.02836 -0.01637 0.00000 0.00000
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220 10D+1 0.00000 0.00000 0.00000 -0.02403 0.00945
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221 10D-1 0.00000 0.00000 0.00000 0.00945 -0.03495
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222 10D+2 0.00025 0.01638 0.00437 0.00000 0.00000
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223 10D-2 0.00043 0.02329 0.01638 0.00000 0.00000
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224 11D 0 0.23726 0.32496 0.18762 0.00000 0.00000
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225 11D+1 0.00000 0.00000 0.00000 0.06626 -0.07380
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226 11D-1 0.00000 0.00000 0.00000 -0.07380 0.15148
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227 11D+2 -0.07395 -0.25027 -0.09213 0.00000 0.00000
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|
228 11D-2 -0.12809 -0.38111 -0.25027 0.00000 0.00000
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229 12D 0 -0.25007 1.18270 0.68283 0.00000 0.00000
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230 12D+1 0.00000 0.00000 0.00000 -2.17207 -0.81952
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231 12D-1 0.00000 0.00000 0.00000 -0.81952 -1.22577
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232 12D+2 -0.35200 -2.22743 1.00757 0.00000 0.00000
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|
233 12D-2 -0.60967 -1.56444 -2.22743 0.00000 0.00000
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|
234 13F 0 0.00000 0.00000 0.00000 -0.00267 -0.00154
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|
235 13F+1 0.01012 0.01078 0.01325 0.00000 0.00000
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|
236 13F-1 0.00584 0.01325 -0.00451 0.00000 0.00000
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237 13F+2 0.00000 0.00000 0.00000 0.00331 0.00505
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238 13F-2 0.00000 0.00000 0.00000 0.00888 0.00331
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239 13F+3 0.00000 0.01035 -0.01793 0.00000 0.00000
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240 13F-3 -0.01688 -0.01435 -0.00828 0.00000 0.00000
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|
241 14F 0 0.00000 0.00000 0.00000 0.20508 0.11841
|
|
242 14F+1 0.00232 0.16217 0.00078 0.00000 0.00000
|
|
243 14F-1 0.00134 0.00078 0.16128 0.00000 0.00000
|
|
244 14F+2 0.00000 0.00000 0.00000 -0.13656 -0.09723
|
|
245 14F-2 0.00000 0.00000 0.00000 -0.25491 -0.13656
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246 14F+3 0.00000 -0.20232 0.35042 0.00000 0.00000
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247 14F-3 -0.03855 -0.22638 -0.13070 0.00000 0.00000
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248 15G 0 0.00280 -0.00283 -0.00164 0.00000 0.00000
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249 15G+1 0.00000 0.00000 0.00000 0.01567 0.00910
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|
250 15G-1 0.00000 0.00000 0.00000 0.00910 0.00517
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|
251 15G+2 -0.00104 0.00823 -0.00592 0.00000 0.00000
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|
252 15G-2 -0.00180 0.00359 0.00823 0.00000 0.00000
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|
253 15G+3 0.00000 0.00000 0.00000 -0.00152 0.00264
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|
254 15G-3 0.00000 0.00000 0.00000 -0.01589 -0.00918
|
|
255 15G+4 0.00341 -0.00193 0.01679 0.00000 0.00000
|
|
256 15G-4 -0.00591 -0.01456 0.00193 0.00000 0.00000
|
|
51 52 53 54 55
|
|
(A2")--V (E')--V (E')--V (A1')--V (E')--V
|
|
Eigenvalues -- 1.97051 1.99169 1.99169 2.00413 2.07749
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.03752 0.00000
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|
2 2S 0.00000 0.00000 0.00000 -0.22894 0.00000
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|
3 3S 0.00000 0.00000 0.00000 -0.79342 0.00000
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4 4S 0.00000 0.00000 0.00000 -0.83305 0.00000
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5 5S 0.00000 0.00000 0.00000 35.37634 0.00000
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|
6 6S 0.00000 0.00000 0.00000 13.04956 0.00000
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|
7 7PX 0.00000 -0.02184 0.00000 0.00000 0.14821
|
|
8 7PY 0.00000 0.00000 -0.02184 0.00000 0.00000
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|
9 7PZ 0.01713 0.00000 0.00000 0.00000 0.00000
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|
10 8PX 0.00000 0.09534 0.00000 0.00000 -0.85903
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|
11 8PY 0.00000 0.00000 0.09534 0.00000 0.00000
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|
12 8PZ -0.44313 0.00000 0.00000 0.00000 0.00000
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|
13 9PX 0.00000 0.13452 0.00000 0.00000 8.81622
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|
14 9PY 0.00000 0.00000 0.13452 0.00000 0.00000
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|
15 9PZ 3.64239 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.02910 0.00000 0.00000 19.91603
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|
17 10PY 0.00000 0.00000 0.02910 0.00000 0.00000
|
|
18 10PZ 2.32187 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.48521 0.00000 0.00000 -0.66688
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|
20 11PY 0.00000 0.00000 0.48521 0.00000 0.00000
|
|
21 11PZ 0.26626 0.00000 0.00000 0.00000 0.00000
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|
22 12D 0 0.00000 0.00000 0.00000 0.03680 0.00000
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23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 12D+2 0.00000 0.00000 0.00881 0.00000 0.00000
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26 12D-2 0.00000 0.00881 0.00000 0.00000 -0.01020
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27 13D 0 0.00000 0.00000 0.00000 -0.20082 0.00000
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28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 13D+2 0.00000 0.00000 -0.25510 0.00000 0.00000
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|
31 13D-2 0.00000 -0.25510 0.00000 0.00000 -0.01257
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32 14D 0 0.00000 0.00000 0.00000 -3.01332 0.00000
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33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 14D+2 0.00000 0.00000 4.71596 0.00000 0.00000
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36 14D-2 0.00000 4.71596 0.00000 0.00000 -0.73971
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37 15D 0 0.00000 0.00000 0.00000 -2.85537 0.00000
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38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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40 15D+2 0.00000 0.00000 -0.25015 0.00000 0.00000
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|
41 15D-2 0.00000 -0.25015 0.00000 0.00000 -1.36520
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|
42 16F 0 0.07629 0.00000 0.00000 0.00000 0.00000
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|
43 16F+1 0.00000 0.01785 0.00000 0.00000 0.04952
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|
44 16F-1 0.00000 0.00000 0.01785 0.00000 0.00000
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45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
48 16F-3 0.00000 0.00000 0.00000 0.02671 0.00000
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|
49 17F 0 -0.65278 0.00000 0.00000 0.00000 0.00000
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|
50 17F+1 0.00000 -0.05251 0.00000 0.00000 -0.59005
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|
51 17F-1 0.00000 0.00000 -0.05251 0.00000 0.00000
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52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
55 17F-3 0.00000 0.00000 0.00000 -0.82090 0.00000
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|
56 18F 0 -0.35099 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 1.35396 0.00000 0.00000 -2.26801
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|
58 18F-1 0.00000 0.00000 1.35396 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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62 18F-3 0.00000 0.00000 0.00000 0.34287 0.00000
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|
63 19G 0 0.00000 0.00000 0.00000 0.01304 0.00000
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64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 19G+2 0.00000 0.00000 0.00255 0.00000 0.00000
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67 19G-2 0.00000 0.00255 0.00000 0.00000 0.01850
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 19G-3 -0.02561 0.00000 0.00000 0.00000 0.00000
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70 19G+4 0.00000 0.00000 -0.02076 0.00000 0.00000
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71 19G-4 0.00000 0.02076 0.00000 0.00000 -0.00680
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72 20G 0 0.00000 0.00000 0.00000 0.20499 0.00000
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73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 20G+2 0.00000 0.00000 -0.53276 0.00000 0.00000
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76 20G-2 0.00000 -0.53276 0.00000 0.00000 0.00868
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 -0.27852 0.00000 0.00000 0.00000 0.00000
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|
79 20G+4 0.00000 0.00000 0.73970 0.00000 0.00000
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|
80 20G-4 0.00000 -0.73970 0.00000 0.00000 -1.11288
|
|
81 21H 0 0.01629 0.00000 0.00000 0.00000 0.00000
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|
82 21H+1 0.00000 -0.02258 0.00000 0.00000 0.04393
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|
83 21H-1 0.00000 0.00000 -0.02258 0.00000 0.00000
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|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
87 21H-3 0.00000 0.00000 0.00000 0.01819 0.00000
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|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
90 21H+5 0.00000 0.14009 0.00000 0.00000 0.00641
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|
91 21H-5 0.00000 0.00000 -0.14009 0.00000 0.00000
|
|
92 2 H 1S 0.00000 0.00000 -0.02270 -0.02984 0.00000
|
|
93 2S 0.00000 0.00000 -0.10611 0.44396 0.00000
|
|
94 3S 0.00000 0.00000 3.74576 -4.62003 0.00000
|
|
95 4S 0.00000 0.00000 -1.96485 -12.50723 0.00000
|
|
96 5S 0.00000 0.00000 -0.14989 -0.48818 0.00000
|
|
97 6PX 0.00000 -0.00515 0.00000 0.00000 -0.02149
|
|
98 6PY 0.00000 0.00000 0.00503 0.01337 0.00000
|
|
99 6PZ 0.01975 0.00000 0.00000 0.00000 0.00000
|
|
100 7PX 0.00000 0.09305 0.00000 0.00000 0.16171
|
|
101 7PY 0.00000 0.00000 -0.02528 -0.15410 0.00000
|
|
102 7PZ -0.04657 0.00000 0.00000 0.00000 0.00000
|
|
103 8PX 0.00000 -1.76970 0.00000 0.00000 -1.72880
|
|
104 8PY 0.00000 0.00000 -1.41197 2.24501 0.00000
|
|
105 8PZ 0.04335 0.00000 0.00000 0.00000 0.00000
|
|
106 9PX 0.00000 -0.61743 0.00000 0.00000 -4.00889
|
|
107 9PY 0.00000 0.00000 0.83426 6.00605 0.00000
|
|
108 9PZ -1.92932 0.00000 0.00000 0.00000 0.00000
|
|
109 10D 0 0.00000 0.00000 -0.03682 0.02294 0.00000
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|
110 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10D-1 0.01608 0.00000 0.00000 0.00000 0.00000
|
|
112 10D+2 0.00000 0.00000 0.03406 -0.02346 0.00000
|
|
113 10D-2 0.00000 -0.03818 0.00000 0.00000 0.00685
|
|
114 11D 0 0.00000 0.00000 0.10032 -0.05624 0.00000
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|
115 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 11D-1 -0.05928 0.00000 0.00000 0.00000 0.00000
|
|
117 11D+2 0.00000 0.00000 -0.27166 0.21407 0.00000
|
|
118 11D-2 0.00000 0.36830 0.00000 0.00000 0.05467
|
|
119 12D 0 0.00000 0.00000 -1.06565 1.54992 0.00000
|
|
120 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 12D-1 1.57794 0.00000 0.00000 0.00000 0.00000
|
|
122 12D+2 0.00000 0.00000 1.00483 1.05544 0.00000
|
|
123 12D-2 0.00000 1.66621 0.00000 0.00000 2.87555
|
|
124 13F 0 -0.01410 0.00000 0.00000 0.00000 0.00000
|
|
125 13F+1 0.00000 0.00061 0.00000 0.00000 -0.00483
|
|
126 13F-1 0.00000 0.00000 0.00397 0.00101 0.00000
|
|
127 13F+2 -0.00798 0.00000 0.00000 0.00000 0.00000
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|
128 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
129 13F+3 0.00000 0.01067 0.00000 0.00000 -0.01157
|
|
130 13F-3 0.00000 0.00000 0.01857 -0.01539 0.00000
|
|
131 14F 0 0.20306 0.00000 0.00000 0.00000 0.00000
|
|
132 14F+1 0.00000 0.10707 0.00000 0.00000 0.11257
|
|
133 14F-1 0.00000 0.00000 0.05619 -0.17796 0.00000
|
|
134 14F+2 0.21359 0.00000 0.00000 0.00000 0.00000
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|
135 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 14F+3 0.00000 0.37853 0.00000 0.00000 0.42102
|
|
137 14F-3 0.00000 0.00000 -0.14003 -0.09881 0.00000
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|
138 15G 0 0.00000 0.00000 0.00029 -0.00831 0.00000
|
|
139 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
140 15G-1 -0.01607 0.00000 0.00000 0.00000 0.00000
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|
141 15G+2 0.00000 0.00000 0.00273 -0.01021 0.00000
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|
142 15G-2 0.00000 -0.00503 0.00000 0.00000 -0.00722
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|
143 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
144 15G-3 -0.01382 0.00000 0.00000 0.00000 0.00000
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|
145 15G+4 0.00000 0.00000 -0.00444 -0.01137 0.00000
|
|
146 15G-4 0.00000 -0.02231 0.00000 0.00000 -0.02103
|
|
147 3 H 1S 0.00000 -0.01966 0.01135 -0.02984 -0.00226
|
|
148 2S 0.00000 -0.09189 0.05305 0.44396 0.11365
|
|
149 3S 0.00000 3.24392 -1.87288 -4.62003 -7.45132
|
|
150 4S 0.00000 -1.70161 0.98242 -12.50723 -12.78991
|
|
151 5S 0.00000 -0.12981 0.07495 -0.48818 1.21756
|
|
152 6PX 0.00000 0.00248 -0.00441 0.01158 -0.03131
|
|
153 6PY 0.00000 -0.00441 -0.00261 -0.00669 0.00567
|
|
154 6PZ 0.01975 0.00000 0.00000 0.00000 0.00000
|
|
155 7PX 0.00000 0.00430 0.05124 -0.13346 0.16013
|
|
156 7PY 0.00000 0.05124 0.06346 0.07705 0.00091
|
|
157 7PZ -0.04657 0.00000 0.00000 0.00000 0.00000
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|
158 8PX 0.00000 -1.50140 -0.15490 1.94424 1.28288
|
|
159 8PY 0.00000 -0.15490 -1.68027 -1.12251 -1.73880
|
|
160 8PZ 0.04335 0.00000 0.00000 0.00000 0.00000
|
|
161 9PX 0.00000 0.47134 -0.62860 5.20139 2.93092
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162 9PY 0.00000 -0.62860 -0.25451 -3.00302 -4.00670
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|
163 9PZ -1.92932 0.00000 0.00000 0.00000 0.00000
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164 10D 0 0.00000 -0.03188 0.01841 0.02294 0.00257
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|
165 10D+1 0.01392 0.00000 0.00000 0.00000 0.00000
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|
166 10D-1 -0.00804 0.00000 0.00000 0.00000 0.00000
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|
167 10D+2 0.00000 -0.03128 -0.02012 0.01173 0.01864
|
|
168 10D-2 0.00000 0.01600 -0.03128 -0.02031 -0.02544
|
|
169 11D 0 0.00000 0.08688 -0.05016 -0.05624 0.07113
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|
170 11D+1 -0.05134 0.00000 0.00000 0.00000 0.00000
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|
171 11D-1 0.02964 0.00000 0.00000 0.00000 0.00000
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|
172 11D+2 0.00000 0.27711 0.20831 -0.10703 -0.14258
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|
173 11D-2 0.00000 -0.11167 0.27711 0.18539 0.30163
|
|
174 12D 0 0.00000 -0.92288 0.53283 1.54992 0.31448
|
|
175 12D+1 1.36654 0.00000 0.00000 0.00000 0.00000
|
|
176 12D-1 -0.78897 0.00000 0.00000 0.00000 0.00000
|
|
177 12D+2 0.00000 0.28638 1.50086 -0.52772 1.23202
|
|
178 12D-2 0.00000 1.17017 0.28638 0.91404 0.74162
|
|
179 13F 0 -0.01410 0.00000 0.00000 0.00000 0.00000
|
|
180 13F+1 0.00000 0.00313 -0.00145 0.00088 -0.00751
|
|
181 13F-1 0.00000 -0.00145 0.00145 -0.00051 0.00155
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|
182 13F+2 0.00399 0.00000 0.00000 0.00000 0.00000
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|
183 13F-2 -0.00691 0.00000 0.00000 0.00000 0.00000
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|
184 13F+3 0.00000 -0.00533 -0.00924 0.00000 0.00578
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|
185 13F-3 0.00000 0.01609 -0.00929 -0.01539 -0.01601
|
|
186 14F 0 0.20306 0.00000 0.00000 0.00000 0.00000
|
|
187 14F+1 0.00000 0.06891 0.02203 -0.15412 0.03626
|
|
188 14F-1 0.00000 0.02203 0.09435 0.08898 0.04405
|
|
189 14F+2 -0.10680 0.00000 0.00000 0.00000 0.00000
|
|
190 14F-2 0.18498 0.00000 0.00000 0.00000 0.00000
|
|
191 14F+3 0.00000 -0.18926 -0.32782 0.00000 -0.21051
|
|
192 14F-3 0.00000 -0.12127 0.07001 -0.09881 -0.03649
|
|
193 15G 0 0.00000 0.00026 -0.00015 -0.00831 0.00080
|
|
194 15G+1 -0.01391 0.00000 0.00000 0.00000 0.00000
|
|
195 15G-1 0.00803 0.00000 0.00000 0.00000 0.00000
|
|
196 15G+2 0.00000 -0.00336 -0.00309 0.00511 -0.00403
|
|
197 15G-2 0.00000 0.00079 -0.00336 -0.00884 -0.00023
|
|
198 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
199 15G-3 -0.01382 0.00000 0.00000 0.00000 0.00000
|
|
200 15G+4 0.00000 0.01159 0.01562 0.00569 0.00985
|
|
201 15G-4 0.00000 -0.00224 -0.01159 0.00985 -0.00396
|
|
202 4 H 1S 0.00000 0.01966 0.01135 -0.02984 0.00226
|
|
203 2S 0.00000 0.09189 0.05305 0.44396 -0.11365
|
|
204 3S 0.00000 -3.24392 -1.87288 -4.62003 7.45132
|
|
205 4S 0.00000 1.70161 0.98242 -12.50723 12.78991
|
|
206 5S 0.00000 0.12981 0.07495 -0.48818 -1.21756
|
|
207 6PX 0.00000 0.00248 0.00441 -0.01158 -0.03131
|
|
208 6PY 0.00000 0.00441 -0.00261 -0.00669 -0.00567
|
|
209 6PZ 0.01975 0.00000 0.00000 0.00000 0.00000
|
|
210 7PX 0.00000 0.00430 -0.05124 0.13346 0.16013
|
|
211 7PY 0.00000 -0.05124 0.06346 0.07705 -0.00091
|
|
212 7PZ -0.04657 0.00000 0.00000 0.00000 0.00000
|
|
213 8PX 0.00000 -1.50140 0.15490 -1.94424 1.28288
|
|
214 8PY 0.00000 0.15490 -1.68027 -1.12251 1.73880
|
|
215 8PZ 0.04335 0.00000 0.00000 0.00000 0.00000
|
|
216 9PX 0.00000 0.47134 0.62860 -5.20139 2.93092
|
|
217 9PY 0.00000 0.62860 -0.25451 -3.00302 4.00670
|
|
218 9PZ -1.92932 0.00000 0.00000 0.00000 0.00000
|
|
219 10D 0 0.00000 0.03188 0.01841 0.02294 -0.00257
|
|
220 10D+1 -0.01392 0.00000 0.00000 0.00000 0.00000
|
|
221 10D-1 -0.00804 0.00000 0.00000 0.00000 0.00000
|
|
222 10D+2 0.00000 0.03128 -0.02012 0.01173 -0.01864
|
|
223 10D-2 0.00000 0.01600 0.03128 0.02031 -0.02544
|
|
224 11D 0 0.00000 -0.08688 -0.05016 -0.05624 -0.07113
|
|
225 11D+1 0.05134 0.00000 0.00000 0.00000 0.00000
|
|
226 11D-1 0.02964 0.00000 0.00000 0.00000 0.00000
|
|
227 11D+2 0.00000 -0.27711 0.20831 -0.10703 0.14258
|
|
228 11D-2 0.00000 -0.11167 -0.27711 -0.18539 0.30163
|
|
229 12D 0 0.00000 0.92288 0.53283 1.54992 -0.31448
|
|
230 12D+1 -1.36654 0.00000 0.00000 0.00000 0.00000
|
|
231 12D-1 -0.78897 0.00000 0.00000 0.00000 0.00000
|
|
232 12D+2 0.00000 -0.28638 1.50086 -0.52772 -1.23202
|
|
233 12D-2 0.00000 1.17017 -0.28638 -0.91404 0.74162
|
|
234 13F 0 -0.01410 0.00000 0.00000 0.00000 0.00000
|
|
235 13F+1 0.00000 0.00313 0.00145 -0.00088 -0.00751
|
|
236 13F-1 0.00000 0.00145 0.00145 -0.00051 -0.00155
|
|
237 13F+2 0.00399 0.00000 0.00000 0.00000 0.00000
|
|
238 13F-2 0.00691 0.00000 0.00000 0.00000 0.00000
|
|
239 13F+3 0.00000 -0.00533 0.00924 0.00000 0.00578
|
|
240 13F-3 0.00000 -0.01609 -0.00929 -0.01539 0.01601
|
|
241 14F 0 0.20306 0.00000 0.00000 0.00000 0.00000
|
|
242 14F+1 0.00000 0.06891 -0.02203 0.15412 0.03626
|
|
243 14F-1 0.00000 -0.02203 0.09435 0.08898 -0.04405
|
|
244 14F+2 -0.10680 0.00000 0.00000 0.00000 0.00000
|
|
245 14F-2 -0.18498 0.00000 0.00000 0.00000 0.00000
|
|
246 14F+3 0.00000 -0.18926 0.32782 0.00000 -0.21051
|
|
247 14F-3 0.00000 0.12127 0.07001 -0.09881 0.03649
|
|
248 15G 0 0.00000 -0.00026 -0.00015 -0.00831 -0.00080
|
|
249 15G+1 0.01391 0.00000 0.00000 0.00000 0.00000
|
|
250 15G-1 0.00803 0.00000 0.00000 0.00000 0.00000
|
|
251 15G+2 0.00000 0.00336 -0.00309 0.00511 0.00403
|
|
252 15G-2 0.00000 0.00079 0.00336 0.00884 -0.00023
|
|
253 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-3 -0.01382 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+4 0.00000 -0.01159 0.01562 0.00569 -0.00985
|
|
256 15G-4 0.00000 -0.00224 0.01159 -0.00985 -0.00396
|
|
56 57 58 59 60
|
|
(E')--V (E')--V (E')--V (E")--V (E")--V
|
|
Eigenvalues -- 2.07749 2.17333 2.17333 2.29804 2.29804
|
|
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 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 -0.10233 0.00000 0.00000 0.00000
|
|
8 7PY 0.14821 0.00000 -0.10233 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 -0.79256 0.00000 0.00000 0.00000
|
|
11 8PY -0.85903 0.00000 -0.79256 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 14.10923 0.00000 0.00000 0.00000
|
|
14 9PY 8.81622 0.00000 14.10923 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 9.93051 0.00000 0.00000 0.00000
|
|
17 10PY 19.91603 0.00000 9.93051 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 1.40710 0.00000 0.00000 0.00000
|
|
20 11PY -0.66688 0.00000 1.40710 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00825 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00825
|
|
25 12D+2 -0.01020 0.00000 0.06525 0.00000 0.00000
|
|
26 12D-2 0.00000 0.06525 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 -0.07059 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 -0.07059
|
|
30 13D+2 -0.01257 0.00000 -0.48441 0.00000 0.00000
|
|
31 13D-2 0.00000 -0.48441 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 1.89569 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 1.89569
|
|
35 14D+2 -0.73971 0.00000 -1.74843 0.00000 0.00000
|
|
36 14D-2 0.00000 -1.74843 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.78036 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.78036
|
|
40 15D+2 -1.36520 0.00000 1.46697 0.00000 0.00000
|
|
41 15D-2 0.00000 1.46697 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.02407 0.00000 0.00000 0.00000
|
|
44 16F-1 0.04952 0.00000 0.02407 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.06763
|
|
46 16F-2 0.00000 0.00000 0.00000 0.06763 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 -0.67372 0.00000 0.00000 0.00000
|
|
51 17F-1 -0.59005 0.00000 -0.67372 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 -0.47720
|
|
53 17F-2 0.00000 0.00000 0.00000 -0.47720 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 -0.85231 0.00000 0.00000 0.00000
|
|
58 18F-1 -2.26801 0.00000 -0.85231 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 1.52209
|
|
60 18F-2 0.00000 0.00000 0.00000 1.52209 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 -0.00793 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 -0.00793
|
|
66 19G+2 0.01850 0.00000 0.01103 0.00000 0.00000
|
|
67 19G-2 0.00000 0.01103 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00680 0.00000 0.06447 0.00000 0.00000
|
|
71 19G-4 0.00000 -0.06447 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 -0.20679 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 -0.20679
|
|
75 20G+2 0.00868 0.00000 -0.03491 0.00000 0.00000
|
|
76 20G-2 0.00000 -0.03491 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 1.11288 0.00000 0.45579 0.00000 0.00000
|
|
80 20G-4 0.00000 -0.45579 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.01282 0.00000 0.00000 0.00000
|
|
83 21H-1 0.04393 0.00000 0.01282 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00229
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00229 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.03330
|
|
89 21H-4 0.00000 0.00000 0.00000 -0.03330 0.00000
|
|
90 21H+5 0.00000 0.09359 0.00000 0.00000 0.00000
|
|
91 21H-5 -0.00641 0.00000 -0.09359 0.00000 0.00000
|
|
92 2 H 1S -0.00261 0.00000 -0.03855 0.00000 0.00000
|
|
93 2S 0.13123 0.00000 0.92774 0.00000 0.00000
|
|
94 3S -8.60404 0.00000 -7.79644 0.00000 0.00000
|
|
95 4S -14.76851 0.00000 -13.22779 0.00000 0.00000
|
|
96 5S 1.40592 0.00000 -0.76883 0.00000 0.00000
|
|
97 6PX 0.00000 0.01877 0.00000 0.00000 0.00000
|
|
98 6PY -0.03458 0.00000 0.03042 0.00000 0.00000
|
|
99 6PZ 0.00000 0.00000 0.00000 0.00000 0.01209
|
|
100 7PX 0.00000 -0.02534 0.00000 0.00000 0.00000
|
|
101 7PY 0.15961 0.00000 -0.35649 0.00000 0.00000
|
|
102 7PZ 0.00000 0.00000 0.00000 0.00000 -0.03495
|
|
103 8PX 0.00000 -0.35574 0.00000 0.00000 0.00000
|
|
104 8PY 2.28678 0.00000 4.11840 0.00000 0.00000
|
|
105 8PZ 0.00000 0.00000 0.00000 0.00000 0.01308
|
|
106 9PX 0.00000 -3.53128 0.00000 0.00000 0.00000
|
|
107 9PY 5.24419 0.00000 8.42222 0.00000 0.00000
|
|
108 9PZ 0.00000 0.00000 0.00000 0.00000 -1.13743
|
|
109 10D 0 0.00297 0.00000 0.00877 0.00000 0.00000
|
|
110 10D+1 0.00000 0.00000 0.00000 -0.06261 0.00000
|
|
111 10D-1 0.00000 0.00000 0.00000 0.00000 0.01134
|
|
112 10D+2 -0.03620 0.00000 -0.03541 0.00000 0.00000
|
|
113 10D-2 0.00000 -0.01833 0.00000 0.00000 0.00000
|
|
114 11D 0 0.08213 0.00000 -0.00172 0.00000 0.00000
|
|
115 11D+1 0.00000 0.00000 0.00000 0.31485 0.00000
|
|
116 11D-1 0.00000 0.00000 0.00000 0.00000 -0.02121
|
|
117 11D+2 0.38395 0.00000 0.25384 0.00000 0.00000
|
|
118 11D-2 0.00000 0.16551 0.00000 0.00000 0.00000
|
|
119 12D 0 0.36314 0.00000 2.28117 0.00000 0.00000
|
|
120 12D+1 0.00000 0.00000 0.00000 -1.66014 0.00000
|
|
121 12D-1 0.00000 0.00000 0.00000 0.00000 1.29899
|
|
122 12D+2 0.03032 0.00000 2.68581 0.00000 0.00000
|
|
123 12D-2 0.00000 1.55824 0.00000 0.00000 0.00000
|
|
124 13F 0 0.00000 0.00000 0.00000 0.00000 -0.00220
|
|
125 13F+1 0.00000 -0.00240 0.00000 0.00000 0.00000
|
|
126 13F-1 -0.00841 0.00000 -0.00130 0.00000 0.00000
|
|
127 13F+2 0.00000 0.00000 0.00000 0.00000 -0.00624
|
|
128 13F-2 0.00000 0.00000 0.00000 -0.00813 0.00000
|
|
129 13F+3 0.00000 -0.00517 0.00000 0.00000 0.00000
|
|
130 13F-3 -0.01849 0.00000 0.00301 0.00000 0.00000
|
|
131 14F 0 0.00000 0.00000 0.00000 0.00000 0.14500
|
|
132 14F+1 0.00000 0.09709 0.00000 0.00000 0.00000
|
|
133 14F-1 0.01083 0.00000 -0.26623 0.00000 0.00000
|
|
134 14F+2 0.00000 0.00000 0.00000 0.00000 0.20225
|
|
135 14F-2 0.00000 0.00000 0.00000 0.08279 0.00000
|
|
136 14F+3 0.00000 0.36255 0.00000 0.00000 0.00000
|
|
137 14F-3 -0.04213 0.00000 -0.29964 0.00000 0.00000
|
|
138 15G 0 0.00092 0.00000 -0.01598 0.00000 0.00000
|
|
139 15G+1 0.00000 0.00000 0.00000 0.00294 0.00000
|
|
140 15G-1 0.00000 0.00000 0.00000 0.00000 -0.01491
|
|
141 15G+2 0.00209 0.00000 -0.01909 0.00000 0.00000
|
|
142 15G-2 0.00000 -0.00783 0.00000 0.00000 0.00000
|
|
143 15G+3 0.00000 0.00000 0.00000 0.00434 0.00000
|
|
144 15G-3 0.00000 0.00000 0.00000 0.00000 -0.01175
|
|
145 15G+4 -0.00173 0.00000 -0.00828 0.00000 0.00000
|
|
146 15G-4 0.00000 -0.02439 0.00000 0.00000 0.00000
|
|
147 3 H 1S 0.00130 -0.03339 0.01928 0.00000 0.00000
|
|
148 2S -0.06562 0.80345 -0.46387 0.00000 0.00000
|
|
149 3S 4.30202 -6.75191 3.89822 0.00000 0.00000
|
|
150 4S 7.38426 -11.45560 6.61390 0.00000 0.00000
|
|
151 5S -0.70296 -0.66583 0.38441 0.00000 0.00000
|
|
152 6PX 0.00567 0.02751 -0.00505 0.00000 0.00000
|
|
153 6PY -0.02476 -0.00505 0.02168 0.00000 0.00000
|
|
154 6PZ 0.00000 0.00000 0.00000 0.01047 -0.00604
|
|
155 7PX 0.00091 -0.27371 0.14339 0.00000 0.00000
|
|
156 7PY 0.16119 0.14339 -0.10813 0.00000 0.00000
|
|
157 7PZ 0.00000 0.00000 0.00000 -0.03027 0.01748
|
|
158 8PX -1.73880 2.99986 -1.93736 0.00000 0.00000
|
|
159 8PY -0.72491 -1.93736 0.76279 0.00000 0.00000
|
|
160 8PZ 0.00000 0.00000 0.00000 0.01133 -0.00654
|
|
161 9PX -4.00670 5.43385 -5.17602 0.00000 0.00000
|
|
162 9PY -1.69562 -5.17602 -0.54290 0.00000 0.00000
|
|
163 9PZ 0.00000 0.00000 0.00000 -0.98504 0.56872
|
|
164 10D 0 -0.00149 0.00759 -0.00438 0.00000 0.00000
|
|
165 10D+1 0.00000 0.00000 0.00000 -0.00715 -0.03202
|
|
166 10D-1 0.00000 0.00000 0.00000 -0.03202 -0.04412
|
|
167 10D+2 -0.00391 0.00740 -0.02260 0.00000 0.00000
|
|
168 10D-2 0.01864 -0.03114 0.00740 0.00000 0.00000
|
|
169 11D 0 -0.04107 -0.00149 0.00086 0.00000 0.00000
|
|
170 11D+1 0.00000 0.00000 0.00000 0.06281 0.14552
|
|
171 11D-1 0.00000 0.00000 0.00000 0.14552 0.23083
|
|
172 11D+2 0.13699 -0.03825 0.18759 0.00000 0.00000
|
|
173 11D-2 -0.14258 0.23176 -0.03825 0.00000 0.00000
|
|
174 12D 0 -0.18157 1.97555 -1.14058 0.00000 0.00000
|
|
175 12D+1 0.00000 0.00000 0.00000 0.55921 -1.28134
|
|
176 12D-1 0.00000 0.00000 0.00000 -1.28134 -0.92036
|
|
177 12D+2 2.16424 -0.48826 1.84013 0.00000 0.00000
|
|
178 12D-2 1.23202 2.40392 -0.48826 0.00000 0.00000
|
|
179 13F 0 0.00000 0.00000 0.00000 -0.00191 0.00110
|
|
180 13F+1 0.00155 -0.00158 -0.00047 0.00000 0.00000
|
|
181 13F-1 -0.00573 -0.00047 -0.00213 0.00000 0.00000
|
|
182 13F+2 0.00000 0.00000 0.00000 -0.00082 -0.00766
|
|
183 13F-2 0.00000 0.00000 0.00000 -0.00671 -0.00082
|
|
184 13F+3 0.01002 0.00258 0.00448 0.00000 0.00000
|
|
185 13F-3 0.00924 0.00260 -0.00150 0.00000 0.00000
|
|
186 14F 0 0.00000 0.00000 0.00000 0.12557 -0.07250
|
|
187 14F+1 0.04405 -0.17540 0.15732 0.00000 0.00000
|
|
188 14F-1 0.08713 0.15732 0.00626 0.00000 0.00000
|
|
189 14F+2 0.00000 0.00000 0.00000 -0.05173 0.11266
|
|
190 14F-2 0.00000 0.00000 0.00000 0.17239 -0.05173
|
|
191 14F+3 -0.36461 -0.18127 -0.31397 0.00000 0.00000
|
|
192 14F-3 0.02107 -0.25949 0.14982 0.00000 0.00000
|
|
193 15G 0 -0.00046 -0.01384 0.00799 0.00000 0.00000
|
|
194 15G+1 0.00000 0.00000 0.00000 -0.01045 0.00773
|
|
195 15G-1 0.00000 0.00000 0.00000 0.00773 -0.00152
|
|
196 15G+2 -0.00489 0.00487 -0.01065 0.00000 0.00000
|
|
197 15G-2 -0.00403 -0.01627 0.00487 0.00000 0.00000
|
|
198 15G+3 0.00000 0.00000 0.00000 -0.00217 -0.00376
|
|
199 15G-3 0.00000 0.00000 0.00000 -0.01018 0.00588
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|
200 15G+4 0.01534 0.01415 0.01623 0.00000 0.00000
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|
201 15G-4 -0.00985 0.00011 -0.01415 0.00000 0.00000
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202 4 H 1S 0.00130 0.03339 0.01928 0.00000 0.00000
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|
203 2S -0.06562 -0.80345 -0.46387 0.00000 0.00000
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204 3S 4.30202 6.75191 3.89822 0.00000 0.00000
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|
205 4S 7.38426 11.45560 6.61390 0.00000 0.00000
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206 5S -0.70296 0.66583 0.38441 0.00000 0.00000
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207 6PX -0.00567 0.02751 0.00505 0.00000 0.00000
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208 6PY -0.02476 0.00505 0.02168 0.00000 0.00000
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209 6PZ 0.00000 0.00000 0.00000 -0.01047 -0.00604
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210 7PX -0.00091 -0.27371 -0.14339 0.00000 0.00000
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211 7PY 0.16119 -0.14339 -0.10813 0.00000 0.00000
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212 7PZ 0.00000 0.00000 0.00000 0.03027 0.01748
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213 8PX 1.73880 2.99986 1.93736 0.00000 0.00000
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214 8PY -0.72491 1.93736 0.76279 0.00000 0.00000
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215 8PZ 0.00000 0.00000 0.00000 -0.01133 -0.00654
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216 9PX 4.00670 5.43385 5.17602 0.00000 0.00000
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217 9PY -1.69562 5.17602 -0.54290 0.00000 0.00000
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218 9PZ 0.00000 0.00000 0.00000 0.98504 0.56872
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219 10D 0 -0.00149 -0.00759 -0.00438 0.00000 0.00000
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220 10D+1 0.00000 0.00000 0.00000 -0.00715 0.03202
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221 10D-1 0.00000 0.00000 0.00000 0.03202 -0.04412
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222 10D+2 -0.00391 -0.00740 -0.02260 0.00000 0.00000
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223 10D-2 -0.01864 -0.03114 -0.00740 0.00000 0.00000
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224 11D 0 -0.04107 0.00149 0.00086 0.00000 0.00000
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225 11D+1 0.00000 0.00000 0.00000 0.06281 -0.14552
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226 11D-1 0.00000 0.00000 0.00000 -0.14552 0.23083
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|
227 11D+2 0.13699 0.03825 0.18759 0.00000 0.00000
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|
228 11D-2 0.14258 0.23176 0.03825 0.00000 0.00000
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229 12D 0 -0.18157 -1.97555 -1.14058 0.00000 0.00000
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230 12D+1 0.00000 0.00000 0.00000 0.55921 1.28134
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231 12D-1 0.00000 0.00000 0.00000 1.28134 -0.92036
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232 12D+2 2.16424 0.48826 1.84013 0.00000 0.00000
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|
233 12D-2 -1.23202 2.40392 0.48826 0.00000 0.00000
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|
234 13F 0 0.00000 0.00000 0.00000 0.00191 0.00110
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235 13F+1 -0.00155 -0.00158 0.00047 0.00000 0.00000
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236 13F-1 -0.00573 0.00047 -0.00213 0.00000 0.00000
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237 13F+2 0.00000 0.00000 0.00000 0.00082 -0.00766
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238 13F-2 0.00000 0.00000 0.00000 -0.00671 0.00082
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239 13F+3 -0.01002 0.00258 -0.00448 0.00000 0.00000
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240 13F-3 0.00924 -0.00260 -0.00150 0.00000 0.00000
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241 14F 0 0.00000 0.00000 0.00000 -0.12557 -0.07250
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|
242 14F+1 -0.04405 -0.17540 -0.15732 0.00000 0.00000
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|
243 14F-1 0.08713 -0.15732 0.00626 0.00000 0.00000
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|
244 14F+2 0.00000 0.00000 0.00000 0.05173 0.11266
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|
245 14F-2 0.00000 0.00000 0.00000 0.17239 0.05173
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246 14F+3 0.36461 -0.18127 0.31397 0.00000 0.00000
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247 14F-3 0.02107 0.25949 0.14982 0.00000 0.00000
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248 15G 0 -0.00046 0.01384 0.00799 0.00000 0.00000
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249 15G+1 0.00000 0.00000 0.00000 -0.01045 -0.00773
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250 15G-1 0.00000 0.00000 0.00000 -0.00773 -0.00152
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251 15G+2 -0.00489 -0.00487 -0.01065 0.00000 0.00000
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|
252 15G-2 0.00403 -0.01627 -0.00487 0.00000 0.00000
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|
253 15G+3 0.00000 0.00000 0.00000 -0.00217 0.00376
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|
254 15G-3 0.00000 0.00000 0.00000 0.01018 0.00588
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|
255 15G+4 0.01534 -0.01415 0.01623 0.00000 0.00000
|
|
256 15G-4 0.00985 0.00011 0.01415 0.00000 0.00000
|
|
61 62 63 64 65
|
|
(A1')--V (A2")--V (A2')--V (A1')--V (E')--V
|
|
Eigenvalues -- 2.30249 2.33778 2.36278 2.53679 2.73508
|
|
1 1 C 1S 0.00786 0.00000 0.00000 0.04836 0.00000
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|
2 2S -0.15686 0.00000 0.00000 -0.13614 0.00000
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3 3S -0.59972 0.00000 0.00000 0.18743 0.00000
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4 4S -3.16145 0.00000 0.00000 -9.97744 0.00000
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|
5 5S 34.20486 0.00000 0.00000 29.99784 0.00000
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6 6S 7.70147 0.00000 0.00000 4.58589 0.00000
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|
7 7PX 0.00000 0.00000 0.00000 0.00000 -0.13547
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8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
9 7PZ 0.00000 0.16736 0.00000 0.00000 0.00000
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10 8PX 0.00000 0.00000 0.00000 0.00000 -0.80145
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11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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12 8PZ 0.00000 0.47453 0.00000 0.00000 0.00000
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13 9PX 0.00000 0.00000 0.00000 0.00000 1.35338
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14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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15 9PZ 0.00000 1.95115 0.00000 0.00000 0.00000
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16 10PX 0.00000 0.00000 0.00000 0.00000 6.08644
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17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
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18 10PZ 0.00000 4.06312 0.00000 0.00000 0.00000
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19 11PX 0.00000 0.00000 0.00000 0.00000 0.64521
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20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
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21 11PZ 0.00000 -0.54728 0.00000 0.00000 0.00000
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22 12D 0 -0.00084 0.00000 0.00000 -0.02682 0.00000
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23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00748
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27 13D 0 -0.02904 0.00000 0.00000 0.21699 0.00000
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28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.02329
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32 14D 0 -4.11875 0.00000 0.00000 -5.79874 0.00000
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33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 -4.89444
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37 15D 0 -2.31952 0.00000 0.00000 -2.84754 0.00000
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38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 15D-2 0.00000 0.00000 0.00000 0.00000 -4.93750
|
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42 16F 0 0.00000 0.05265 0.00000 0.00000 0.00000
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43 16F+1 0.00000 0.00000 0.00000 0.00000 0.01729
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44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
47 16F+3 0.00000 0.00000 0.09300 0.00000 0.00000
|
|
48 16F-3 0.01179 0.00000 0.00000 0.13652 0.00000
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|
49 17F 0 0.00000 -0.36773 0.00000 0.00000 0.00000
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|
50 17F+1 0.00000 0.00000 0.00000 0.00000 -0.34320
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51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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54 17F+3 0.00000 0.00000 -0.71623 0.00000 0.00000
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55 17F-3 -0.73962 0.00000 0.00000 -1.45435 0.00000
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56 18F 0 0.00000 -1.50141 0.00000 0.00000 0.00000
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57 18F+1 0.00000 0.00000 0.00000 0.00000 -0.24239
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58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 18F+3 0.00000 0.00000 -0.61115 0.00000 0.00000
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62 18F-3 -5.41405 0.00000 0.00000 -4.14942 0.00000
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|
63 19G 0 0.01851 0.00000 0.00000 0.03417 0.00000
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64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.03148
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 19G-3 0.00000 0.03093 0.00000 0.00000 0.00000
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70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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71 19G-4 0.00000 0.00000 0.00000 0.00000 -0.05888
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72 20G 0 0.11425 0.00000 0.00000 0.44362 0.00000
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73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 20G-2 0.00000 0.00000 0.00000 0.00000 0.35408
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 -0.53602 0.00000 0.00000 0.00000
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79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.37619
|
|
81 21H 0 0.00000 0.04150 0.00000 0.00000 0.00000
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|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.02715
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83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 -0.00137 0.00000 0.00000
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|
87 21H-3 0.01636 0.00000 0.00000 0.10298 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 -0.09539
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 2 H 1S -0.00921 0.00000 0.00000 0.02945 0.00000
|
|
93 2S 0.69732 0.00000 0.00000 0.35065 0.00000
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|
94 3S -10.38832 0.00000 0.00000 -10.62920 0.00000
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|
95 4S -6.21800 0.00000 0.00000 -3.03343 0.00000
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|
96 5S -0.63277 0.00000 0.00000 -0.34728 0.00000
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|
97 6PX 0.00000 0.00000 -0.00428 0.00000 0.03853
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|
98 6PY -0.00752 0.00000 0.00000 -0.04512 0.00000
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|
99 6PZ 0.00000 -0.03833 0.00000 0.00000 0.00000
|
|
100 7PX 0.00000 0.00000 0.03919 0.00000 -0.22658
|
|
101 7PY -0.06308 0.00000 0.00000 0.21331 0.00000
|
|
102 7PZ 0.00000 0.20161 0.00000 0.00000 0.00000
|
|
103 8PX 0.00000 0.00000 -0.43589 0.00000 1.93816
|
|
104 8PY 2.54712 0.00000 0.00000 2.73203 0.00000
|
|
105 8PZ 0.00000 -1.55364 0.00000 0.00000 0.00000
|
|
106 9PX 0.00000 0.00000 -1.38095 0.00000 2.28989
|
|
107 9PY 3.78952 0.00000 0.00000 1.00882 0.00000
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|
108 9PZ 0.00000 -1.31690 0.00000 0.00000 0.00000
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|
109 10D 0 -0.03658 0.00000 0.00000 -0.02220 0.00000
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|
110 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
111 10D-1 0.00000 0.01761 0.00000 0.00000 0.00000
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|
112 10D+2 0.01158 0.00000 0.00000 -0.04239 0.00000
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|
113 10D-2 0.00000 0.00000 0.03632 0.00000 0.00166
|
|
114 11D 0 0.25361 0.00000 0.00000 0.28325 0.00000
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|
115 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
116 11D-1 0.00000 -0.03340 0.00000 0.00000 0.00000
|
|
117 11D+2 0.03718 0.00000 0.00000 0.49175 0.00000
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|
118 11D-2 0.00000 0.00000 -0.15373 0.00000 -0.09215
|
|
119 12D 0 -0.34354 0.00000 0.00000 -0.50261 0.00000
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|
120 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
121 12D-1 0.00000 1.46491 0.00000 0.00000 0.00000
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|
122 12D+2 1.79377 0.00000 0.00000 -0.71070 0.00000
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|
123 12D-2 0.00000 0.00000 1.72394 0.00000 -1.73111
|
|
124 13F 0 0.00000 0.01006 0.00000 0.00000 0.00000
|
|
125 13F+1 0.00000 0.00000 0.00722 0.00000 0.00448
|
|
126 13F-1 -0.01503 0.00000 0.00000 -0.01975 0.00000
|
|
127 13F+2 0.00000 0.00453 0.00000 0.00000 0.00000
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|
128 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 13F+3 0.00000 0.00000 0.00059 0.00000 -0.01173
|
|
130 13F-3 0.00336 0.00000 0.00000 -0.02219 0.00000
|
|
131 14F 0 0.00000 0.03406 0.00000 0.00000 0.00000
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|
132 14F+1 0.00000 0.00000 -0.00049 0.00000 -0.09458
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|
133 14F-1 -0.00134 0.00000 0.00000 0.03303 0.00000
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|
134 14F+2 0.00000 0.10999 0.00000 0.00000 0.00000
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|
135 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
136 14F+3 0.00000 0.00000 0.17660 0.00000 -0.18801
|
|
137 14F-3 -0.18634 0.00000 0.00000 0.04039 0.00000
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|
138 15G 0 -0.00162 0.00000 0.00000 0.00165 0.00000
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|
139 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
140 15G-1 0.00000 -0.00416 0.00000 0.00000 0.00000
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|
141 15G+2 -0.00466 0.00000 0.00000 0.00438 0.00000
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|
142 15G-2 0.00000 0.00000 -0.00524 0.00000 0.00259
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|
143 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
144 15G-3 0.00000 -0.00822 0.00000 0.00000 0.00000
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|
145 15G+4 -0.01289 0.00000 0.00000 0.00635 0.00000
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|
146 15G-4 0.00000 0.00000 -0.01949 0.00000 0.01120
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|
147 3 H 1S -0.00921 0.00000 0.00000 0.02945 0.01029
|
|
148 2S 0.69732 0.00000 0.00000 0.35065 0.75322
|
|
149 3S -10.38832 0.00000 0.00000 -10.62920 -5.78820
|
|
150 4S -6.21800 0.00000 0.00000 -3.03343 -5.19128
|
|
151 5S -0.63277 0.00000 0.00000 -0.34728 -0.50850
|
|
152 6PX -0.00651 0.00000 0.00214 -0.03907 -0.03850
|
|
153 6PY 0.00376 0.00000 0.00371 0.02256 0.04448
|
|
154 6PZ 0.00000 -0.03833 0.00000 0.00000 0.00000
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|
155 7PX -0.05463 0.00000 -0.01959 0.18473 0.13221
|
|
156 7PY 0.03154 0.00000 -0.03394 -0.10666 -0.20715
|
|
157 7PZ 0.00000 0.20161 0.00000 0.00000 0.00000
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|
158 8PX 2.20587 0.00000 0.21795 2.36600 1.11968
|
|
159 8PY -1.27356 0.00000 0.37750 -1.36601 0.47255
|
|
160 8PZ 0.00000 -1.55364 0.00000 0.00000 0.00000
|
|
161 9PX 3.28182 0.00000 0.69048 0.87366 1.98311
|
|
162 9PY -1.89476 0.00000 1.19594 -0.50441 0.17712
|
|
163 9PZ 0.00000 -1.31690 0.00000 0.00000 0.00000
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164 10D 0 -0.03658 0.00000 0.00000 -0.02220 -0.03890
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165 10D+1 0.00000 0.01525 0.00000 0.00000 0.00000
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166 10D-1 0.00000 -0.00880 0.00000 0.00000 0.00000
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|
167 10D+2 -0.00579 0.00000 -0.03146 0.02120 0.01635
|
|
168 10D-2 0.01003 0.00000 -0.01816 -0.03671 -0.02665
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|
169 11D 0 0.25361 0.00000 0.00000 0.28325 0.29409
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170 11D+1 0.00000 -0.02893 0.00000 0.00000 0.00000
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171 11D-1 0.00000 0.01670 0.00000 0.00000 0.00000
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172 11D+2 -0.01859 0.00000 0.13314 -0.24587 -0.19546
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173 11D-2 0.03220 0.00000 0.07687 0.42587 0.24640
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174 12D 0 -0.34354 0.00000 0.00000 -0.50261 -0.58519
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175 12D+1 0.00000 1.26865 0.00000 0.00000 0.00000
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176 12D-1 0.00000 -0.73245 0.00000 0.00000 0.00000
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177 12D+2 -0.89688 0.00000 -1.49297 0.35535 -0.59069
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|
178 12D-2 1.55345 0.00000 -0.86197 -0.61548 -0.70801
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179 13F 0 0.00000 0.01006 0.00000 0.00000 0.00000
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|
180 13F+1 -0.01302 0.00000 -0.00361 -0.01711 -0.00630
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|
181 13F-1 0.00751 0.00000 -0.00625 0.00988 0.00622
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182 13F+2 0.00000 -0.00226 0.00000 0.00000 0.00000
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183 13F-2 0.00000 0.00392 0.00000 0.00000 0.00000
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184 13F+3 0.00000 0.00000 0.00059 0.00000 0.00586
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185 13F-3 0.00336 0.00000 0.00000 -0.02219 -0.01514
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186 14F 0 0.00000 0.03406 0.00000 0.00000 0.00000
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187 14F+1 -0.00116 0.00000 0.00025 0.02860 -0.07416
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188 14F-1 0.00067 0.00000 0.00043 -0.01652 -0.01179
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189 14F+2 0.00000 -0.05500 0.00000 0.00000 0.00000
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190 14F-2 0.00000 0.09526 0.00000 0.00000 0.00000
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191 14F+3 0.00000 0.00000 0.17660 0.00000 0.09401
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|
192 14F-3 -0.18634 0.00000 0.00000 0.04039 0.02360
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|
193 15G 0 -0.00162 0.00000 0.00000 0.00165 -0.00108
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|
194 15G+1 0.00000 -0.00360 0.00000 0.00000 0.00000
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|
195 15G-1 0.00000 0.00208 0.00000 0.00000 0.00000
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|
196 15G+2 0.00233 0.00000 0.00454 -0.00219 0.00251
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|
197 15G-2 -0.00404 0.00000 0.00262 0.00379 -0.00176
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|
198 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
199 15G-3 0.00000 -0.00822 0.00000 0.00000 0.00000
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|
200 15G+4 0.00645 0.00000 -0.01688 -0.00317 -0.00527
|
|
201 15G-4 0.01117 0.00000 0.00974 -0.00550 0.00206
|
|
202 4 H 1S -0.00921 0.00000 0.00000 0.02945 -0.01029
|
|
203 2S 0.69732 0.00000 0.00000 0.35065 -0.75322
|
|
204 3S -10.38832 0.00000 0.00000 -10.62920 5.78820
|
|
205 4S -6.21800 0.00000 0.00000 -3.03343 5.19128
|
|
206 5S -0.63277 0.00000 0.00000 -0.34728 0.50850
|
|
207 6PX 0.00651 0.00000 0.00214 0.03907 -0.03850
|
|
208 6PY 0.00376 0.00000 -0.00371 0.02256 -0.04448
|
|
209 6PZ 0.00000 -0.03833 0.00000 0.00000 0.00000
|
|
210 7PX 0.05463 0.00000 -0.01959 -0.18473 0.13221
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211 7PY 0.03154 0.00000 0.03394 -0.10666 0.20715
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212 7PZ 0.00000 0.20161 0.00000 0.00000 0.00000
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213 8PX -2.20587 0.00000 0.21795 -2.36600 1.11968
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214 8PY -1.27356 0.00000 -0.37750 -1.36601 -0.47255
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215 8PZ 0.00000 -1.55364 0.00000 0.00000 0.00000
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216 9PX -3.28182 0.00000 0.69048 -0.87366 1.98311
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217 9PY -1.89476 0.00000 -1.19594 -0.50441 -0.17712
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218 9PZ 0.00000 -1.31690 0.00000 0.00000 0.00000
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219 10D 0 -0.03658 0.00000 0.00000 -0.02220 0.03890
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220 10D+1 0.00000 -0.01525 0.00000 0.00000 0.00000
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221 10D-1 0.00000 -0.00880 0.00000 0.00000 0.00000
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222 10D+2 -0.00579 0.00000 0.03146 0.02120 -0.01635
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223 10D-2 -0.01003 0.00000 -0.01816 0.03671 -0.02665
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224 11D 0 0.25361 0.00000 0.00000 0.28325 -0.29409
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225 11D+1 0.00000 0.02893 0.00000 0.00000 0.00000
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226 11D-1 0.00000 0.01670 0.00000 0.00000 0.00000
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227 11D+2 -0.01859 0.00000 -0.13314 -0.24587 0.19546
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228 11D-2 -0.03220 0.00000 0.07687 -0.42587 0.24640
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229 12D 0 -0.34354 0.00000 0.00000 -0.50261 0.58519
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230 12D+1 0.00000 -1.26865 0.00000 0.00000 0.00000
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231 12D-1 0.00000 -0.73245 0.00000 0.00000 0.00000
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232 12D+2 -0.89688 0.00000 1.49297 0.35535 0.59069
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233 12D-2 -1.55345 0.00000 -0.86197 0.61548 -0.70801
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234 13F 0 0.00000 0.01006 0.00000 0.00000 0.00000
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235 13F+1 0.01302 0.00000 -0.00361 0.01711 -0.00630
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236 13F-1 0.00751 0.00000 0.00625 0.00988 -0.00622
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237 13F+2 0.00000 -0.00226 0.00000 0.00000 0.00000
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238 13F-2 0.00000 -0.00392 0.00000 0.00000 0.00000
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239 13F+3 0.00000 0.00000 0.00059 0.00000 0.00586
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240 13F-3 0.00336 0.00000 0.00000 -0.02219 0.01514
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241 14F 0 0.00000 0.03406 0.00000 0.00000 0.00000
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242 14F+1 0.00116 0.00000 0.00025 -0.02860 -0.07416
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243 14F-1 0.00067 0.00000 -0.00043 -0.01652 0.01179
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244 14F+2 0.00000 -0.05500 0.00000 0.00000 0.00000
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245 14F-2 0.00000 -0.09526 0.00000 0.00000 0.00000
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246 14F+3 0.00000 0.00000 0.17660 0.00000 0.09401
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247 14F-3 -0.18634 0.00000 0.00000 0.04039 -0.02360
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248 15G 0 -0.00162 0.00000 0.00000 0.00165 0.00108
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249 15G+1 0.00000 0.00360 0.00000 0.00000 0.00000
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250 15G-1 0.00000 0.00208 0.00000 0.00000 0.00000
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251 15G+2 0.00233 0.00000 -0.00454 -0.00219 -0.00251
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252 15G-2 0.00404 0.00000 0.00262 -0.00379 -0.00176
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253 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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254 15G-3 0.00000 -0.00822 0.00000 0.00000 0.00000
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255 15G+4 0.00645 0.00000 0.01688 -0.00317 0.00527
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|
256 15G-4 -0.01117 0.00000 0.00974 0.00550 0.00206
|
|
66 67 68 69 70
|
|
(E')--V (E")--V (E")--V (A2')--V (A1')--V
|
|
Eigenvalues -- 2.73508 2.84483 2.84483 3.01525 3.02216
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1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.05928
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2 2S 0.00000 0.00000 0.00000 0.00000 0.08251
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3 3S 0.00000 0.00000 0.00000 0.00000 -0.13651
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4 4S 0.00000 0.00000 0.00000 0.00000 -5.87977
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5 5S 0.00000 0.00000 0.00000 0.00000 32.12107
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6 6S 0.00000 0.00000 0.00000 0.00000 2.92209
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7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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8 7PY 0.13547 0.00000 0.00000 0.00000 0.00000
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9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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11 8PY 0.80145 0.00000 0.00000 0.00000 0.00000
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12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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14 9PY -1.35338 0.00000 0.00000 0.00000 0.00000
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15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
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17 10PY -6.08644 0.00000 0.00000 0.00000 0.00000
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18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
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20 11PY -0.64521 0.00000 0.00000 0.00000 0.00000
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21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.06027
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23 12D+1 0.00000 0.04758 0.00000 0.00000 0.00000
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24 12D-1 0.00000 0.00000 0.04758 0.00000 0.00000
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25 12D+2 -0.00748 0.00000 0.00000 0.00000 0.00000
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 13D 0 0.00000 0.00000 0.00000 0.00000 0.28135
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28 13D+1 0.00000 -0.26264 0.00000 0.00000 0.00000
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29 13D-1 0.00000 0.00000 -0.26264 0.00000 0.00000
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30 13D+2 -0.02329 0.00000 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 14D 0 0.00000 0.00000 0.00000 0.00000 -6.02624
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33 14D+1 0.00000 4.91126 0.00000 0.00000 0.00000
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34 14D-1 0.00000 0.00000 4.91126 0.00000 0.00000
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35 14D+2 4.89444 0.00000 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 15D 0 0.00000 0.00000 0.00000 0.00000 -2.36173
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38 15D+1 0.00000 1.48442 0.00000 0.00000 0.00000
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39 15D-1 0.00000 0.00000 1.48442 0.00000 0.00000
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40 15D+2 4.93750 0.00000 0.00000 0.00000 0.00000
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41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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44 16F-1 -0.01729 0.00000 0.00000 0.00000 0.00000
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45 16F+2 0.00000 0.00000 0.04886 0.00000 0.00000
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46 16F-2 0.00000 0.04886 0.00000 0.00000 0.00000
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47 16F+3 0.00000 0.00000 0.00000 -0.04393 0.00000
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48 16F-3 0.00000 0.00000 0.00000 0.00000 0.04517
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49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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51 17F-1 0.34320 0.00000 0.00000 0.00000 0.00000
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52 17F+2 0.00000 0.00000 -0.48744 0.00000 0.00000
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53 17F-2 0.00000 -0.48744 0.00000 0.00000 0.00000
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54 17F+3 0.00000 0.00000 0.00000 0.47966 0.00000
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55 17F-3 0.00000 0.00000 0.00000 0.00000 -0.61556
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56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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58 18F-1 0.24239 0.00000 0.00000 0.00000 0.00000
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59 18F+2 0.00000 0.00000 -2.56768 0.00000 0.00000
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60 18F-2 0.00000 -2.56768 0.00000 0.00000 0.00000
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61 18F+3 0.00000 0.00000 0.00000 5.96408 0.00000
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62 18F-3 0.00000 0.00000 0.00000 0.00000 -5.95470
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63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00930
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64 19G+1 0.00000 -0.03394 0.00000 0.00000 0.00000
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65 19G-1 0.00000 0.00000 -0.03394 0.00000 0.00000
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66 19G+2 -0.03148 0.00000 0.00000 0.00000 0.00000
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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70 19G+4 -0.05888 0.00000 0.00000 0.00000 0.00000
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71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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72 20G 0 0.00000 0.00000 0.00000 0.00000 0.20911
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74 20G-1 0.00000 0.00000 -0.40943 0.00000 0.00000
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75 20G+2 -0.35408 0.00000 0.00000 0.00000 0.00000
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76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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79 20G+4 0.37619 0.00000 0.00000 0.00000 0.00000
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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83 21H-1 -0.02715 0.00000 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.09889 0.00000 0.00000
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85 21H-2 0.00000 0.09889 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 -0.09600 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.02940
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88 21H+4 0.00000 0.00000 0.05550 0.00000 0.00000
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89 21H-4 0.00000 -0.05550 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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91 21H-5 -0.09539 0.00000 0.00000 0.00000 0.00000
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92 2 H 1S -0.01188 0.00000 0.00000 0.00000 -0.00770
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93 2S -0.86974 0.00000 0.00000 0.00000 -0.30710
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94 3S 6.68364 0.00000 0.00000 0.00000 -10.76184
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95 4S 5.99437 0.00000 0.00000 0.00000 -3.82005
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96 5S 0.58716 0.00000 0.00000 0.00000 0.12059
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97 6PX 0.00000 0.00000 0.00000 0.06921 0.00000
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98 6PY 0.06418 0.00000 0.00000 0.00000 0.04295
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99 6PZ 0.00000 0.00000 -0.07853 0.00000 0.00000
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100 7PX 0.00000 0.00000 0.00000 -0.40322 0.00000
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101 7PY -0.25181 0.00000 0.00000 0.00000 -0.25567
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102 7PZ 0.00000 0.00000 0.45489 0.00000 0.00000
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103 8PX 0.00000 0.00000 0.00000 3.53340 0.00000
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104 8PY -0.84685 0.00000 0.00000 0.00000 4.06290
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105 8PZ 0.00000 0.00000 -3.63522 0.00000 0.00000
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106 9PX 0.00000 0.00000 0.00000 1.88812 0.00000
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107 9PY -1.88084 0.00000 0.00000 0.00000 1.21432
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108 9PZ 0.00000 0.00000 -2.50456 0.00000 0.00000
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109 10D 0 0.04492 0.00000 0.00000 0.00000 -0.01143
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110 10D+1 0.00000 -0.00128 0.00000 0.00000 0.00000
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111 10D-1 0.00000 0.00000 -0.00733 0.00000 0.00000
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112 10D+2 0.03609 0.00000 0.00000 0.00000 -0.00487
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113 10D-2 0.00000 0.00000 0.00000 0.02767 0.00000
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114 11D 0 -0.33959 0.00000 0.00000 0.00000 0.14397
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115 11D+1 0.00000 -0.00531 0.00000 0.00000 0.00000
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116 11D-1 0.00000 0.00000 0.11870 0.00000 0.00000
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117 11D+2 -0.35925 0.00000 0.00000 0.00000 0.14348
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118 11D-2 0.00000 0.00000 0.00000 -0.17830 0.00000
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119 12D 0 0.67572 0.00000 0.00000 0.00000 -0.40442
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120 12D+1 0.00000 0.39672 0.00000 0.00000 0.00000
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121 12D-1 0.00000 0.00000 2.89942 0.00000 0.00000
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122 12D+2 0.36698 0.00000 0.00000 0.00000 0.75949
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123 12D-2 0.00000 0.00000 0.00000 -1.54934 0.00000
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124 13F 0 0.00000 0.00000 -0.00844 0.00000 0.00000
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125 13F+1 0.00000 0.00000 0.00000 0.01007 0.00000
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126 13F-1 0.00989 0.00000 0.00000 0.00000 -0.01398
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127 13F+2 0.00000 0.00000 0.02229 0.00000 0.00000
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128 13F-2 0.00000 0.00524 0.00000 0.00000 0.00000
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129 13F+3 0.00000 0.00000 0.00000 -0.01153 0.00000
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130 13F-3 0.01748 0.00000 0.00000 0.00000 -0.00759
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131 14F 0 0.00000 0.00000 0.33792 0.00000 0.00000
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132 14F+1 0.00000 0.00000 0.00000 -0.13053 0.00000
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133 14F-1 0.06736 0.00000 0.00000 0.00000 0.04511
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134 14F+2 0.00000 0.00000 0.22719 0.00000 0.00000
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135 14F-2 0.00000 -0.04639 0.00000 0.00000 0.00000
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136 14F+3 0.00000 0.00000 0.00000 -0.15352 0.00000
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137 14F-3 -0.02725 0.00000 0.00000 0.00000 -0.02633
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138 15G 0 0.00125 0.00000 0.00000 0.00000 0.00011
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139 15G+1 0.00000 0.00045 0.00000 0.00000 0.00000
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140 15G-1 0.00000 0.00000 -0.02421 0.00000 0.00000
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141 15G+2 0.00321 0.00000 0.00000 0.00000 0.00125
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142 15G-2 0.00000 0.00000 0.00000 0.00723 0.00000
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143 15G+3 0.00000 -0.00193 0.00000 0.00000 0.00000
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144 15G-3 0.00000 0.00000 -0.02059 0.00000 0.00000
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145 15G+4 -0.00098 0.00000 0.00000 0.00000 0.00157
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146 15G-4 0.00000 0.00000 0.00000 0.01090 0.00000
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147 3 H 1S 0.00594 0.00000 0.00000 0.00000 -0.00770
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148 2S 0.43487 0.00000 0.00000 0.00000 -0.30710
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149 3S -3.34182 0.00000 0.00000 0.00000 -10.76184
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150 4S -2.99719 0.00000 0.00000 0.00000 -3.82005
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151 5S -0.29358 0.00000 0.00000 0.00000 0.12059
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152 6PX -0.04448 0.00000 0.00000 -0.03461 0.03719
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153 6PY -0.01285 0.00000 0.00000 -0.05994 -0.02147
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154 6PZ 0.00000 -0.06801 0.03927 0.00000 0.00000
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155 7PX 0.20715 0.00000 0.00000 0.20161 -0.22142
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156 7PY 0.10698 0.00000 0.00000 0.34919 0.12783
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157 7PZ 0.00000 0.39394 -0.22744 0.00000 0.00000
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158 8PX -0.47255 0.00000 0.00000 -1.76670 3.51858
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159 8PY -1.66533 0.00000 0.00000 -3.06002 -2.03145
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160 8PZ 0.00000 -3.14819 1.81761 0.00000 0.00000
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161 9PX -0.17712 0.00000 0.00000 -0.94406 1.05163
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162 9PY -2.18763 0.00000 0.00000 -1.63516 -0.60716
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163 9PZ 0.00000 -2.16901 1.25228 0.00000 0.00000
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164 10D 0 -0.02246 0.00000 0.00000 0.00000 -0.01143
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165 10D+1 0.00000 -0.00582 0.00262 0.00000 0.00000
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166 10D-1 0.00000 0.00262 -0.00279 0.00000 0.00000
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167 10D+2 0.00778 0.00000 0.00000 -0.02396 0.00244
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168 10D-2 -0.01635 0.00000 0.00000 -0.01383 -0.00422
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169 11D 0 0.16979 0.00000 0.00000 0.00000 0.14397
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170 11D+1 0.00000 0.08770 -0.05370 0.00000 0.00000
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171 11D-1 0.00000 -0.05370 0.02569 0.00000 0.00000
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172 11D+2 -0.02070 0.00000 0.00000 0.15442 -0.07174
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173 11D-2 0.19546 0.00000 0.00000 0.08915 0.12425
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175 12D+1 0.00000 2.27374 -1.08370 0.00000 0.00000
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177 12D+2 1.39008 0.00000 0.00000 1.34177 -0.37974
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178 12D-2 0.59069 0.00000 0.00000 0.77467 0.65774
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179 13F 0 0.00000 -0.00731 0.00422 0.00000 0.00000
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180 13F+1 -0.00622 0.00000 0.00000 -0.00504 -0.01211
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181 13F-1 -0.00089 0.00000 0.00000 -0.00872 0.00699
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182 13F+2 0.00000 -0.00738 0.00951 0.00000 0.00000
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183 13F-2 0.00000 0.01803 -0.00738 0.00000 0.00000
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184 13F+3 -0.01016 0.00000 0.00000 -0.01153 0.00000
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185 13F-3 -0.00874 0.00000 0.00000 0.00000 -0.00759
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186 14F 0 0.00000 0.29265 -0.16896 0.00000 0.00000
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187 14F+1 0.01179 0.00000 0.00000 0.06526 0.03907
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189 14F+2 0.00000 -0.11847 0.02200 0.00000 0.00000
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190 14F-2 0.00000 0.15880 -0.11847 0.00000 0.00000
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191 14F+3 -0.16283 0.00000 0.00000 -0.15352 0.00000
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192 14F-3 0.01363 0.00000 0.00000 0.00000 -0.02633
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193 15G 0 -0.00062 0.00000 0.00000 0.00000 0.00011
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194 15G+1 0.00000 -0.01805 0.01068 0.00000 0.00000
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195 15G-1 0.00000 0.01068 -0.00571 0.00000 0.00000
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196 15G+2 -0.00114 0.00000 0.00000 -0.00626 -0.00062
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197 15G-2 -0.00251 0.00000 0.00000 -0.00362 0.00108
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198 15G+3 0.00000 0.00096 0.00167 0.00000 0.00000
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199 15G-3 0.00000 -0.01783 0.01029 0.00000 0.00000
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200 15G+4 0.00815 0.00000 0.00000 0.00944 -0.00078
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201 15G-4 -0.00527 0.00000 0.00000 -0.00545 -0.00136
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202 4 H 1S 0.00594 0.00000 0.00000 0.00000 -0.00770
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203 2S 0.43487 0.00000 0.00000 0.00000 -0.30710
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204 3S -3.34182 0.00000 0.00000 0.00000 -10.76184
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205 4S -2.99719 0.00000 0.00000 0.00000 -3.82005
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206 5S -0.29358 0.00000 0.00000 0.00000 0.12059
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207 6PX 0.04448 0.00000 0.00000 -0.03461 -0.03719
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208 6PY -0.01285 0.00000 0.00000 0.05994 -0.02147
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209 6PZ 0.00000 0.06801 0.03927 0.00000 0.00000
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210 7PX -0.20715 0.00000 0.00000 0.20161 0.22142
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211 7PY 0.10698 0.00000 0.00000 -0.34919 0.12783
|
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212 7PZ 0.00000 -0.39394 -0.22744 0.00000 0.00000
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213 8PX 0.47255 0.00000 0.00000 -1.76670 -3.51858
|
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214 8PY -1.66533 0.00000 0.00000 3.06002 -2.03145
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215 8PZ 0.00000 3.14819 1.81761 0.00000 0.00000
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216 9PX 0.17712 0.00000 0.00000 -0.94406 -1.05163
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217 9PY -2.18763 0.00000 0.00000 1.63516 -0.60716
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218 9PZ 0.00000 2.16901 1.25228 0.00000 0.00000
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219 10D 0 -0.02246 0.00000 0.00000 0.00000 -0.01143
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220 10D+1 0.00000 -0.00582 -0.00262 0.00000 0.00000
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221 10D-1 0.00000 -0.00262 -0.00279 0.00000 0.00000
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222 10D+2 0.00778 0.00000 0.00000 0.02396 0.00244
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223 10D-2 0.01635 0.00000 0.00000 -0.01383 0.00422
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224 11D 0 0.16979 0.00000 0.00000 0.00000 0.14397
|
|
225 11D+1 0.00000 0.08770 0.05370 0.00000 0.00000
|
|
226 11D-1 0.00000 0.05370 0.02569 0.00000 0.00000
|
|
227 11D+2 -0.02070 0.00000 0.00000 -0.15442 -0.07174
|
|
228 11D-2 -0.19546 0.00000 0.00000 0.08915 -0.12425
|
|
229 12D 0 -0.33786 0.00000 0.00000 0.00000 -0.40442
|
|
230 12D+1 0.00000 2.27374 1.08370 0.00000 0.00000
|
|
231 12D-1 0.00000 1.08370 1.02239 0.00000 0.00000
|
|
232 12D+2 1.39008 0.00000 0.00000 -1.34177 -0.37974
|
|
233 12D-2 -0.59069 0.00000 0.00000 0.77467 -0.65774
|
|
234 13F 0 0.00000 0.00731 0.00422 0.00000 0.00000
|
|
235 13F+1 0.00622 0.00000 0.00000 -0.00504 0.01211
|
|
236 13F-1 -0.00089 0.00000 0.00000 0.00872 0.00699
|
|
237 13F+2 0.00000 0.00738 0.00951 0.00000 0.00000
|
|
238 13F-2 0.00000 0.01803 0.00738 0.00000 0.00000
|
|
239 13F+3 0.01016 0.00000 0.00000 -0.01153 0.00000
|
|
240 13F-3 -0.00874 0.00000 0.00000 0.00000 -0.00759
|
|
241 14F 0 0.00000 -0.29265 -0.16896 0.00000 0.00000
|
|
242 14F+1 -0.01179 0.00000 0.00000 0.06526 -0.03907
|
|
243 14F-1 0.08777 0.00000 0.00000 -0.11304 -0.02256
|
|
244 14F+2 0.00000 0.11847 0.02200 0.00000 0.00000
|
|
245 14F-2 0.00000 0.15880 0.11847 0.00000 0.00000
|
|
246 14F+3 0.16283 0.00000 0.00000 -0.15352 0.00000
|
|
247 14F-3 0.01363 0.00000 0.00000 0.00000 -0.02633
|
|
248 15G 0 -0.00062 0.00000 0.00000 0.00000 0.00011
|
|
249 15G+1 0.00000 -0.01805 -0.01068 0.00000 0.00000
|
|
250 15G-1 0.00000 -0.01068 -0.00571 0.00000 0.00000
|
|
251 15G+2 -0.00114 0.00000 0.00000 0.00626 -0.00062
|
|
252 15G-2 0.00251 0.00000 0.00000 -0.00362 -0.00108
|
|
253 15G+3 0.00000 0.00096 -0.00167 0.00000 0.00000
|
|
254 15G-3 0.00000 0.01783 0.01029 0.00000 0.00000
|
|
255 15G+4 0.00815 0.00000 0.00000 -0.00944 -0.00078
|
|
256 15G-4 0.00527 0.00000 0.00000 -0.00545 0.00136
|
|
71 72 73 74 75
|
|
(A2")--V (E')--V (E')--V (E')--V (E')--V
|
|
Eigenvalues -- 3.04008 3.23764 3.23764 3.27043 3.27043
|
|
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 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 -0.15252 0.00000 -0.00330 0.00000
|
|
8 7PY 0.00000 0.00000 -0.15252 0.00000 -0.00330
|
|
9 7PZ -0.07953 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 -0.22602 0.00000 -0.80120 0.00000
|
|
11 8PY 0.00000 0.00000 -0.22602 0.00000 -0.80120
|
|
12 8PZ -1.99424 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 -3.03265 0.00000 9.98559 0.00000
|
|
14 9PY 0.00000 0.00000 -3.03265 0.00000 9.98559
|
|
15 9PZ 7.11046 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 -5.25378 0.00000 0.06579 0.00000
|
|
17 10PY 0.00000 0.00000 -5.25378 0.00000 0.06579
|
|
18 10PZ 1.29202 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.34103 0.00000 0.21220 0.00000
|
|
20 11PY 0.00000 0.00000 0.34103 0.00000 0.21220
|
|
21 11PZ 0.34479 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.04483 0.00000 -0.00303
|
|
26 12D-2 0.00000 0.04483 0.00000 -0.00303 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 -0.57894 0.00000 -0.01517
|
|
31 13D-2 0.00000 -0.57894 0.00000 -0.01517 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 9.81263 0.00000 -7.38868
|
|
36 14D-2 0.00000 9.81263 0.00000 -7.38868 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 4.20543 0.00000 -0.76801
|
|
41 15D-2 0.00000 4.20543 0.00000 -0.76801 0.00000
|
|
42 16F 0 0.04571 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 -0.07714 0.00000 -0.01927 0.00000
|
|
44 16F-1 0.00000 0.00000 -0.07714 0.00000 -0.01927
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 -0.53525 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.44475 0.00000 -0.27710 0.00000
|
|
51 17F-1 0.00000 0.00000 0.44475 0.00000 -0.27710
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 -1.55652 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 -0.17420 0.00000 -0.57332 0.00000
|
|
58 18F-1 0.00000 0.00000 -0.17420 0.00000 -0.57332
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.01410 0.00000 0.06861
|
|
67 19G-2 0.00000 0.01410 0.00000 0.06861 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 -0.05812 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.02571 0.00000 0.03381
|
|
71 19G-4 0.00000 -0.02571 0.00000 -0.03381 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 -0.79266 0.00000 0.02853
|
|
76 20G-2 0.00000 -0.79266 0.00000 0.02853 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 -0.44960 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.47968 0.00000 0.09594
|
|
80 20G-4 0.00000 -0.47968 0.00000 -0.09594 0.00000
|
|
81 21H 0 0.07765 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 -0.01481 0.00000 0.03446 0.00000
|
|
83 21H-1 0.00000 0.00000 -0.01481 0.00000 0.03446
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.16859 0.00000 -0.00091 0.00000
|
|
91 21H-5 0.00000 0.00000 -0.16859 0.00000 0.00091
|
|
92 2 H 1S 0.00000 0.00000 -0.01238 0.00000 -0.01284
|
|
93 2S 0.00000 0.00000 -0.46145 0.00000 0.02721
|
|
94 3S 0.00000 0.00000 8.48356 0.00000 -9.52245
|
|
95 4S 0.00000 0.00000 8.32120 0.00000 -0.83980
|
|
96 5S 0.00000 0.00000 -0.74850 0.00000 -0.04172
|
|
97 6PX 0.00000 -0.05073 0.00000 0.03735 0.00000
|
|
98 6PY 0.00000 0.00000 -0.00431 0.00000 0.05011
|
|
99 6PZ -0.02832 0.00000 0.00000 0.00000 0.00000
|
|
100 7PX 0.00000 0.33360 0.00000 -0.20600 0.00000
|
|
101 7PY 0.00000 0.00000 -0.00616 0.00000 -0.40837
|
|
102 7PZ 0.18335 0.00000 0.00000 0.00000 0.00000
|
|
103 8PX 0.00000 -3.58337 0.00000 1.48786 0.00000
|
|
104 8PY 0.00000 0.00000 -3.54647 0.00000 5.91747
|
|
105 8PZ -1.75737 0.00000 0.00000 0.00000 0.00000
|
|
106 9PX 0.00000 -3.35706 0.00000 0.79500 0.00000
|
|
107 9PY 0.00000 0.00000 -3.74433 0.00000 0.66753
|
|
108 9PZ -1.42689 0.00000 0.00000 0.00000 0.00000
|
|
109 10D 0 0.00000 0.00000 0.00143 0.00000 -0.05974
|
|
110 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10D-1 -0.01868 0.00000 0.00000 0.00000 0.00000
|
|
112 10D+2 0.00000 0.00000 -0.04301 0.00000 -0.04344
|
|
113 10D-2 0.00000 -0.02750 0.00000 -0.00968 0.00000
|
|
114 11D 0 0.00000 0.00000 -0.14055 0.00000 0.40378
|
|
115 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 11D-1 0.13818 0.00000 0.00000 0.00000 0.00000
|
|
117 11D+2 0.00000 0.00000 0.01907 0.00000 0.38582
|
|
118 11D-2 0.00000 0.28305 0.00000 0.07193 0.00000
|
|
119 12D 0 0.00000 0.00000 -0.34198 0.00000 0.27181
|
|
120 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 12D-1 1.69537 0.00000 0.00000 0.00000 0.00000
|
|
122 12D+2 0.00000 0.00000 -1.39035 0.00000 1.04818
|
|
123 12D-2 0.00000 3.27497 0.00000 -1.19662 0.00000
|
|
124 13F 0 0.01754 0.00000 0.00000 0.00000 0.00000
|
|
125 13F+1 0.00000 0.01951 0.00000 0.02769 0.00000
|
|
126 13F-1 0.00000 0.00000 0.02070 0.00000 0.01540
|
|
127 13F+2 -0.01032 0.00000 0.00000 0.00000 0.00000
|
|
128 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 13F+3 0.00000 0.00709 0.00000 -0.00321 0.00000
|
|
130 13F-3 0.00000 0.00000 0.04008 0.00000 -0.01250
|
|
131 14F 0 0.09331 0.00000 0.00000 0.00000 0.00000
|
|
132 14F+1 0.00000 0.03215 0.00000 -0.19349 0.00000
|
|
133 14F-1 0.00000 0.00000 -0.08861 0.00000 -0.29757
|
|
134 14F+2 0.32921 0.00000 0.00000 0.00000 0.00000
|
|
135 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 14F+3 0.00000 0.52411 0.00000 -0.05533 0.00000
|
|
137 14F-3 0.00000 0.00000 -0.28436 0.00000 -0.13201
|
|
138 15G 0 0.00000 0.00000 -0.00559 0.00000 -0.00175
|
|
139 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 15G-1 -0.02251 0.00000 0.00000 0.00000 0.00000
|
|
141 15G+2 0.00000 0.00000 -0.00445 0.00000 -0.00496
|
|
142 15G-2 0.00000 -0.01317 0.00000 -0.00130 0.00000
|
|
143 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 15G-3 -0.01936 0.00000 0.00000 0.00000 0.00000
|
|
145 15G+4 0.00000 0.00000 -0.00697 0.00000 -0.00456
|
|
146 15G-4 0.00000 -0.03023 0.00000 0.00450 0.00000
|
|
147 3 H 1S 0.00000 -0.01072 0.00619 -0.01112 0.00642
|
|
148 2S 0.00000 -0.39962 0.23072 0.02356 -0.01360
|
|
149 3S 0.00000 7.34697 -4.24178 -8.24669 4.76123
|
|
150 4S 0.00000 7.20637 -4.16060 -0.72729 0.41990
|
|
151 5S 0.00000 -0.64822 0.37425 -0.03613 0.02086
|
|
152 6PX 0.00000 -0.01591 -0.02010 0.04692 -0.00552
|
|
153 6PY 0.00000 -0.02010 -0.03912 -0.00552 0.04054
|
|
154 6PZ -0.02832 0.00000 0.00000 0.00000 0.00000
|
|
155 7PX 0.00000 0.07878 0.14712 -0.35777 0.08763
|
|
156 7PY 0.00000 0.14712 0.24866 0.08763 -0.25659
|
|
157 7PZ 0.18335 0.00000 0.00000 0.00000 0.00000
|
|
158 8PX 0.00000 -3.55569 -0.01598 4.81007 -1.91808
|
|
159 8PY 0.00000 -0.01598 -3.57415 -1.91808 2.59526
|
|
160 8PZ -1.75737 0.00000 0.00000 0.00000 0.00000
|
|
161 9PX 0.00000 -3.64751 0.16769 0.69939 0.05520
|
|
162 9PY 0.00000 0.16769 -3.45387 0.05520 0.76313
|
|
163 9PZ -1.42689 0.00000 0.00000 0.00000 0.00000
|
|
164 10D 0 0.00000 0.00124 -0.00071 -0.05174 0.02987
|
|
165 10D+1 -0.01617 0.00000 0.00000 0.00000 0.00000
|
|
166 10D-1 0.00934 0.00000 0.00000 0.00000 0.00000
|
|
167 10D+2 0.00000 0.00672 -0.03138 0.01462 -0.01812
|
|
168 10D-2 0.00000 -0.03913 0.00672 -0.03500 0.01462
|
|
169 11D 0 0.00000 -0.12172 0.07027 0.34969 -0.20189
|
|
170 11D+1 0.11967 0.00000 0.00000 0.00000 0.00000
|
|
171 11D-1 -0.06909 0.00000 0.00000 0.00000 0.00000
|
|
172 11D+2 0.00000 0.11431 0.21706 -0.13592 0.15040
|
|
173 11D-2 0.00000 0.08507 0.11431 0.30735 -0.13592
|
|
174 12D 0 0.00000 -0.29616 0.17099 0.23540 -0.13591
|
|
175 12D+1 1.46823 0.00000 0.00000 0.00000 0.00000
|
|
176 12D-1 -0.84768 0.00000 0.00000 0.00000 0.00000
|
|
177 12D+2 0.00000 2.02015 2.10864 -0.97202 -0.63542
|
|
178 12D-2 0.00000 -0.22402 2.02015 0.48698 -0.97202
|
|
179 13F 0 0.01754 0.00000 0.00000 0.00000 0.00000
|
|
180 13F+1 0.00000 0.02041 -0.00051 0.01848 0.00532
|
|
181 13F-1 0.00000 -0.00051 0.01981 0.00532 0.02462
|
|
182 13F+2 0.00516 0.00000 0.00000 0.00000 0.00000
|
|
183 13F-2 -0.00894 0.00000 0.00000 0.00000 0.00000
|
|
184 13F+3 0.00000 -0.00354 -0.00614 0.00160 0.00278
|
|
185 13F-3 0.00000 0.03471 -0.02004 -0.01082 0.00625
|
|
186 14F 0 0.09331 0.00000 0.00000 0.00000 0.00000
|
|
187 14F+1 0.00000 -0.05842 0.05229 -0.27155 0.04507
|
|
188 14F-1 0.00000 0.05229 0.00196 0.04507 -0.21951
|
|
189 14F+2 -0.16461 0.00000 0.00000 0.00000 0.00000
|
|
190 14F-2 0.28511 0.00000 0.00000 0.00000 0.00000
|
|
191 14F+3 0.00000 -0.26206 -0.45389 0.02766 0.04792
|
|
192 14F-3 0.00000 -0.24626 0.14218 -0.11432 0.06601
|
|
193 15G 0 0.00000 -0.00484 0.00279 -0.00151 0.00087
|
|
194 15G+1 -0.01950 0.00000 0.00000 0.00000 0.00000
|
|
195 15G-1 0.01126 0.00000 0.00000 0.00000 0.00000
|
|
196 15G+2 0.00000 -0.00378 -0.01099 0.00159 -0.00221
|
|
197 15G-2 0.00000 -0.00663 -0.00378 -0.00405 0.00159
|
|
198 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
199 15G-3 -0.01936 0.00000 0.00000 0.00000 0.00000
|
|
200 15G+4 0.00000 0.01611 0.02093 0.00003 -0.00451
|
|
201 15G-4 0.00000 -0.00233 -0.01611 0.00454 -0.00003
|
|
202 4 H 1S 0.00000 0.01072 0.00619 0.01112 0.00642
|
|
203 2S 0.00000 0.39962 0.23072 -0.02356 -0.01360
|
|
204 3S 0.00000 -7.34697 -4.24178 8.24669 4.76123
|
|
205 4S 0.00000 -7.20637 -4.16060 0.72729 0.41990
|
|
206 5S 0.00000 0.64822 0.37425 0.03613 0.02086
|
|
207 6PX 0.00000 -0.01591 0.02010 0.04692 0.00552
|
|
208 6PY 0.00000 0.02010 -0.03912 0.00552 0.04054
|
|
209 6PZ -0.02832 0.00000 0.00000 0.00000 0.00000
|
|
210 7PX 0.00000 0.07878 -0.14712 -0.35777 -0.08763
|
|
211 7PY 0.00000 -0.14712 0.24866 -0.08763 -0.25659
|
|
212 7PZ 0.18335 0.00000 0.00000 0.00000 0.00000
|
|
213 8PX 0.00000 -3.55569 0.01598 4.81007 1.91808
|
|
214 8PY 0.00000 0.01598 -3.57415 1.91808 2.59526
|
|
215 8PZ -1.75737 0.00000 0.00000 0.00000 0.00000
|
|
216 9PX 0.00000 -3.64751 -0.16769 0.69939 -0.05520
|
|
217 9PY 0.00000 -0.16769 -3.45387 -0.05520 0.76313
|
|
218 9PZ -1.42689 0.00000 0.00000 0.00000 0.00000
|
|
219 10D 0 0.00000 -0.00124 -0.00071 0.05174 0.02987
|
|
220 10D+1 0.01617 0.00000 0.00000 0.00000 0.00000
|
|
221 10D-1 0.00934 0.00000 0.00000 0.00000 0.00000
|
|
222 10D+2 0.00000 -0.00672 -0.03138 -0.01462 -0.01812
|
|
223 10D-2 0.00000 -0.03913 -0.00672 -0.03500 -0.01462
|
|
224 11D 0 0.00000 0.12172 0.07027 -0.34969 -0.20189
|
|
225 11D+1 -0.11967 0.00000 0.00000 0.00000 0.00000
|
|
226 11D-1 -0.06909 0.00000 0.00000 0.00000 0.00000
|
|
227 11D+2 0.00000 -0.11431 0.21706 0.13592 0.15040
|
|
228 11D-2 0.00000 0.08507 -0.11431 0.30735 0.13592
|
|
229 12D 0 0.00000 0.29616 0.17099 -0.23540 -0.13591
|
|
230 12D+1 -1.46823 0.00000 0.00000 0.00000 0.00000
|
|
231 12D-1 -0.84768 0.00000 0.00000 0.00000 0.00000
|
|
232 12D+2 0.00000 -2.02015 2.10864 0.97202 -0.63542
|
|
233 12D-2 0.00000 -0.22402 -2.02015 0.48698 0.97202
|
|
234 13F 0 0.01754 0.00000 0.00000 0.00000 0.00000
|
|
235 13F+1 0.00000 0.02041 0.00051 0.01848 -0.00532
|
|
236 13F-1 0.00000 0.00051 0.01981 -0.00532 0.02462
|
|
237 13F+2 0.00516 0.00000 0.00000 0.00000 0.00000
|
|
238 13F-2 0.00894 0.00000 0.00000 0.00000 0.00000
|
|
239 13F+3 0.00000 -0.00354 0.00614 0.00160 -0.00278
|
|
240 13F-3 0.00000 -0.03471 -0.02004 0.01082 0.00625
|
|
241 14F 0 0.09331 0.00000 0.00000 0.00000 0.00000
|
|
242 14F+1 0.00000 -0.05842 -0.05229 -0.27155 -0.04507
|
|
243 14F-1 0.00000 -0.05229 0.00196 -0.04507 -0.21951
|
|
244 14F+2 -0.16461 0.00000 0.00000 0.00000 0.00000
|
|
245 14F-2 -0.28511 0.00000 0.00000 0.00000 0.00000
|
|
246 14F+3 0.00000 -0.26206 0.45389 0.02766 -0.04792
|
|
247 14F-3 0.00000 0.24626 0.14218 0.11432 0.06601
|
|
248 15G 0 0.00000 0.00484 0.00279 0.00151 0.00087
|
|
249 15G+1 0.01950 0.00000 0.00000 0.00000 0.00000
|
|
250 15G-1 0.01126 0.00000 0.00000 0.00000 0.00000
|
|
251 15G+2 0.00000 0.00378 -0.01099 -0.00159 -0.00221
|
|
252 15G-2 0.00000 -0.00663 0.00378 -0.00405 -0.00159
|
|
253 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-3 -0.01936 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+4 0.00000 -0.01611 0.02093 -0.00003 -0.00451
|
|
256 15G-4 0.00000 -0.00233 0.01611 0.00454 0.00003
|
|
76 77 78 79 80
|
|
(E')--V (E')--V (A2")--V (E")--V (E")--V
|
|
Eigenvalues -- 3.62061 3.62061 3.68055 3.70339 3.70339
|
|
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 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.03663 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.03663 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.01784 0.00000 0.00000
|
|
10 8PX -3.85715 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 -3.85715 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 -0.99674 0.00000 0.00000
|
|
13 9PX 38.57241 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 38.57241 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 5.65013 0.00000 0.00000
|
|
16 10PX 30.37788 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 30.37788 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 2.62052 0.00000 0.00000
|
|
19 11PX 0.15711 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.15711 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.06197 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 -0.00481 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 -0.00481
|
|
25 12D+2 0.00000 0.12607 0.00000 0.00000 0.00000
|
|
26 12D-2 0.12607 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 -0.26395 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 -0.26395
|
|
30 13D+2 0.00000 -0.14910 0.00000 0.00000 0.00000
|
|
31 13D-2 -0.14910 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 4.34479 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 4.34479
|
|
35 14D+2 0.00000 -14.72996 0.00000 0.00000 0.00000
|
|
36 14D-2 -14.72996 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 1.54104 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 1.54104
|
|
40 15D+2 0.00000 -7.31414 0.00000 0.00000 0.00000
|
|
41 15D-2 -7.31414 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.04102 0.00000 0.00000
|
|
43 16F+1 0.15949 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.15949 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.02650
|
|
46 16F-2 0.00000 0.00000 0.00000 0.02650 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 -0.49534 0.00000 0.00000
|
|
50 17F+1 -2.34001 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 -2.34001 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 -0.39305
|
|
53 17F-2 0.00000 0.00000 0.00000 -0.39305 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 -2.43897 0.00000 0.00000
|
|
57 18F+1 -3.79910 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 -3.79910 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 -2.47865
|
|
60 18F-2 0.00000 0.00000 0.00000 -2.47865 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.04853 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.04853
|
|
66 19G+2 0.00000 0.06016 0.00000 0.00000 0.00000
|
|
67 19G-2 0.06016 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.04067 0.00000 0.00000
|
|
70 19G+4 0.00000 0.08979 0.00000 0.00000 0.00000
|
|
71 19G-4 -0.08979 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 -1.51518 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 -1.51518
|
|
75 20G+2 0.00000 1.06624 0.00000 0.00000 0.00000
|
|
76 20G-2 1.06624 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 -1.69509 0.00000 0.00000
|
|
79 20G+4 0.00000 2.41452 0.00000 0.00000 0.00000
|
|
80 20G-4 -2.41452 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.18210 0.00000 0.00000
|
|
82 21H+1 0.12722 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.12722 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.16814
|
|
85 21H-2 0.00000 0.00000 0.00000 0.16814 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.14864
|
|
89 21H-4 0.00000 0.00000 0.00000 -0.14864 0.00000
|
|
90 21H+5 -0.05764 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.05764 0.00000 0.00000 0.00000
|
|
92 2 H 1S 0.00000 0.03706 0.00000 0.00000 0.00000
|
|
93 2S 0.00000 2.36077 0.00000 0.00000 0.00000
|
|
94 3S 0.00000 -36.03850 0.00000 0.00000 0.00000
|
|
95 4S 0.00000 -29.74014 0.00000 0.00000 0.00000
|
|
96 5S 0.00000 1.19235 0.00000 0.00000 0.00000
|
|
97 6PX -0.00533 0.00000 0.00000 0.00000 0.00000
|
|
98 6PY 0.00000 -0.03307 0.00000 0.00000 0.00000
|
|
99 6PZ 0.00000 0.00000 -0.00507 0.00000 -0.00630
|
|
100 7PX 0.06811 0.00000 0.00000 0.00000 0.00000
|
|
101 7PY 0.00000 -0.05326 0.00000 0.00000 0.00000
|
|
102 7PZ 0.00000 0.00000 0.09502 0.00000 0.13228
|
|
103 8PX -1.73827 0.00000 0.00000 0.00000 0.00000
|
|
104 8PY 0.00000 15.46400 0.00000 0.00000 0.00000
|
|
105 8PZ 0.00000 0.00000 -2.27606 0.00000 -3.26406
|
|
106 9PX -1.00516 0.00000 0.00000 0.00000 0.00000
|
|
107 9PY 0.00000 13.64678 0.00000 0.00000 0.00000
|
|
108 9PZ 0.00000 0.00000 -1.46267 0.00000 -2.26320
|
|
109 10D 0 0.00000 -0.07022 0.00000 0.00000 0.00000
|
|
110 10D+1 0.00000 0.00000 0.00000 -0.01779 0.00000
|
|
111 10D-1 0.00000 0.00000 -0.06964 0.00000 -0.10016
|
|
112 10D+2 0.00000 -0.11480 0.00000 0.00000 0.00000
|
|
113 10D-2 -0.02728 0.00000 0.00000 0.00000 0.00000
|
|
114 11D 0 0.00000 0.81782 0.00000 0.00000 0.00000
|
|
115 11D+1 0.00000 0.00000 0.00000 0.08046 0.00000
|
|
116 11D-1 0.00000 0.00000 0.53860 0.00000 0.77068
|
|
117 11D+2 0.00000 1.40558 0.00000 0.00000 0.00000
|
|
118 11D-2 0.29311 0.00000 0.00000 0.00000 0.00000
|
|
119 12D 0 0.00000 2.14119 0.00000 0.00000 0.00000
|
|
120 12D+1 0.00000 0.00000 0.00000 0.14883 0.00000
|
|
121 12D-1 0.00000 0.00000 1.32847 0.00000 1.94280
|
|
122 12D+2 0.00000 3.79051 0.00000 0.00000 0.00000
|
|
123 12D-2 1.32880 0.00000 0.00000 0.00000 0.00000
|
|
124 13F 0 0.00000 0.00000 -0.03272 0.00000 0.02820
|
|
125 13F+1 0.02016 0.00000 0.00000 0.00000 0.00000
|
|
126 13F-1 0.00000 -0.04279 0.00000 0.00000 0.00000
|
|
127 13F+2 0.00000 0.00000 0.02269 0.00000 -0.02713
|
|
128 13F-2 0.00000 0.00000 0.00000 0.02841 0.00000
|
|
129 13F+3 0.00816 0.00000 0.00000 0.00000 0.00000
|
|
130 13F-3 0.00000 -0.05004 0.00000 0.00000 0.00000
|
|
131 14F 0 0.00000 0.00000 0.52399 0.00000 0.26349
|
|
132 14F+1 -0.06648 0.00000 0.00000 0.00000 0.00000
|
|
133 14F-1 0.00000 -0.29465 0.00000 0.00000 0.00000
|
|
134 14F+2 0.00000 0.00000 0.24619 0.00000 0.76936
|
|
135 14F-2 0.00000 0.00000 0.00000 -0.10881 0.00000
|
|
136 14F+3 0.35874 0.00000 0.00000 0.00000 0.00000
|
|
137 14F-3 0.00000 -0.48428 0.00000 0.00000 0.00000
|
|
138 15G 0 0.00000 -0.01257 0.00000 0.00000 0.00000
|
|
139 15G+1 0.00000 0.00000 0.00000 0.00308 0.00000
|
|
140 15G-1 0.00000 0.00000 -0.01330 0.00000 -0.02963
|
|
141 15G+2 0.00000 -0.01769 0.00000 0.00000 0.00000
|
|
142 15G-2 -0.00128 0.00000 0.00000 0.00000 0.00000
|
|
143 15G+3 0.00000 0.00000 0.00000 0.01443 0.00000
|
|
144 15G-3 0.00000 0.00000 -0.01965 0.00000 -0.01865
|
|
145 15G+4 0.00000 -0.01919 0.00000 0.00000 0.00000
|
|
146 15G-4 -0.02667 0.00000 0.00000 0.00000 0.00000
|
|
147 3 H 1S 0.03209 -0.01853 0.00000 0.00000 0.00000
|
|
148 2S 2.04449 -1.18038 0.00000 0.00000 0.00000
|
|
149 3S -31.21025 18.01925 0.00000 0.00000 0.00000
|
|
150 4S -25.75571 14.87007 0.00000 0.00000 0.00000
|
|
151 5S 1.03260 -0.59617 0.00000 0.00000 0.00000
|
|
152 6PX -0.02614 0.01201 0.00000 0.00000 0.00000
|
|
153 6PY 0.01201 -0.01226 0.00000 0.00000 0.00000
|
|
154 6PZ 0.00000 0.00000 -0.00507 -0.00546 0.00315
|
|
155 7PX -0.02292 0.05256 0.00000 0.00000 0.00000
|
|
156 7PY 0.05256 0.03777 0.00000 0.00000 0.00000
|
|
157 7PZ 0.00000 0.00000 0.09502 0.11456 -0.06614
|
|
158 8PX 11.16343 -7.44880 0.00000 0.00000 0.00000
|
|
159 8PY -7.44880 2.56230 0.00000 0.00000 0.00000
|
|
160 8PZ 0.00000 0.00000 -2.27606 -2.82676 1.63203
|
|
161 9PX 9.98379 -6.34447 0.00000 0.00000 0.00000
|
|
162 9PY -6.34447 2.65783 0.00000 0.00000 0.00000
|
|
163 9PZ 0.00000 0.00000 -1.46267 -1.95999 1.13160
|
|
164 10D 0 -0.06081 0.03511 0.00000 0.00000 0.00000
|
|
165 10D+1 0.00000 0.00000 -0.06031 -0.07957 0.03567
|
|
166 10D-1 0.00000 0.00000 0.03482 0.03567 -0.03839
|
|
167 10D+2 0.03790 -0.04916 0.00000 0.00000 0.00000
|
|
168 10D-2 -0.09292 0.03790 0.00000 0.00000 0.00000
|
|
169 11D 0 0.70825 -0.40891 0.00000 0.00000 0.00000
|
|
170 11D+1 0.00000 0.00000 0.46645 0.59812 -0.29887
|
|
171 11D-1 0.00000 0.00000 -0.26930 -0.29887 0.25302
|
|
172 11D+2 -0.48171 0.57123 0.00000 0.00000 0.00000
|
|
173 11D-2 1.12746 -0.48171 0.00000 0.00000 0.00000
|
|
174 12D 0 1.85432 -1.07059 0.00000 0.00000 0.00000
|
|
175 12D+1 0.00000 0.00000 1.15049 1.49431 -0.77681
|
|
176 12D-1 0.00000 0.00000 -0.66423 -0.77681 0.59732
|
|
177 12D+2 -1.06595 1.94423 0.00000 0.00000 0.00000
|
|
178 12D-2 3.17509 -1.06595 0.00000 0.00000 0.00000
|
|
179 13F 0 0.00000 0.00000 -0.03272 0.02442 -0.01410
|
|
180 13F+1 -0.02705 0.02726 0.00000 0.00000 0.00000
|
|
181 13F-1 0.02726 0.00443 0.00000 0.00000 0.00000
|
|
182 13F+2 0.00000 0.00000 -0.01134 0.02405 0.01453
|
|
183 13F-2 0.00000 0.00000 0.01965 -0.01324 0.02405
|
|
184 13F+3 -0.00408 -0.00706 0.00000 0.00000 0.00000
|
|
185 13F-3 -0.04334 0.02502 0.00000 0.00000 0.00000
|
|
186 14F 0 0.00000 0.00000 0.52399 0.22819 -0.13174
|
|
187 14F+1 -0.23761 0.09880 0.00000 0.00000 0.00000
|
|
188 14F-1 0.09880 -0.12353 0.00000 0.00000 0.00000
|
|
189 14F+2 0.00000 0.00000 -0.12309 -0.38026 0.11073
|
|
190 14F-2 0.00000 0.00000 0.21320 0.54981 -0.38026
|
|
191 14F+3 -0.17937 -0.31068 0.00000 0.00000 0.00000
|
|
192 14F-3 -0.41940 0.24214 0.00000 0.00000 0.00000
|
|
193 15G 0 -0.01089 0.00629 0.00000 0.00000 0.00000
|
|
194 15G+1 0.00000 0.00000 -0.01152 -0.02145 0.01417
|
|
195 15G-1 0.00000 0.00000 0.00665 0.01417 -0.00509
|
|
196 15G+2 0.00711 -0.00538 0.00000 0.00000 0.00000
|
|
197 15G-2 -0.01359 0.00711 0.00000 0.00000 0.00000
|
|
198 15G+3 0.00000 0.00000 0.00000 -0.00722 -0.01250
|
|
199 15G-3 0.00000 0.00000 -0.01965 -0.01615 0.00932
|
|
200 15G+4 0.01986 0.01520 0.00000 0.00000 0.00000
|
|
201 15G-4 0.00773 -0.01986 0.00000 0.00000 0.00000
|
|
202 4 H 1S -0.03209 -0.01853 0.00000 0.00000 0.00000
|
|
203 2S -2.04449 -1.18038 0.00000 0.00000 0.00000
|
|
204 3S 31.21025 18.01925 0.00000 0.00000 0.00000
|
|
205 4S 25.75571 14.87007 0.00000 0.00000 0.00000
|
|
206 5S -1.03260 -0.59617 0.00000 0.00000 0.00000
|
|
207 6PX -0.02614 -0.01201 0.00000 0.00000 0.00000
|
|
208 6PY -0.01201 -0.01226 0.00000 0.00000 0.00000
|
|
209 6PZ 0.00000 0.00000 -0.00507 0.00546 0.00315
|
|
210 7PX -0.02292 -0.05256 0.00000 0.00000 0.00000
|
|
211 7PY -0.05256 0.03777 0.00000 0.00000 0.00000
|
|
212 7PZ 0.00000 0.00000 0.09502 -0.11456 -0.06614
|
|
213 8PX 11.16343 7.44880 0.00000 0.00000 0.00000
|
|
214 8PY 7.44880 2.56230 0.00000 0.00000 0.00000
|
|
215 8PZ 0.00000 0.00000 -2.27606 2.82676 1.63203
|
|
216 9PX 9.98379 6.34447 0.00000 0.00000 0.00000
|
|
217 9PY 6.34447 2.65783 0.00000 0.00000 0.00000
|
|
218 9PZ 0.00000 0.00000 -1.46267 1.95999 1.13160
|
|
219 10D 0 0.06081 0.03511 0.00000 0.00000 0.00000
|
|
220 10D+1 0.00000 0.00000 0.06031 -0.07957 -0.03567
|
|
221 10D-1 0.00000 0.00000 0.03482 -0.03567 -0.03839
|
|
222 10D+2 -0.03790 -0.04916 0.00000 0.00000 0.00000
|
|
223 10D-2 -0.09292 -0.03790 0.00000 0.00000 0.00000
|
|
224 11D 0 -0.70825 -0.40891 0.00000 0.00000 0.00000
|
|
225 11D+1 0.00000 0.00000 -0.46645 0.59812 0.29887
|
|
226 11D-1 0.00000 0.00000 -0.26930 0.29887 0.25302
|
|
227 11D+2 0.48171 0.57123 0.00000 0.00000 0.00000
|
|
228 11D-2 1.12746 0.48171 0.00000 0.00000 0.00000
|
|
229 12D 0 -1.85432 -1.07059 0.00000 0.00000 0.00000
|
|
230 12D+1 0.00000 0.00000 -1.15049 1.49431 0.77681
|
|
231 12D-1 0.00000 0.00000 -0.66423 0.77681 0.59732
|
|
232 12D+2 1.06595 1.94423 0.00000 0.00000 0.00000
|
|
233 12D-2 3.17509 1.06595 0.00000 0.00000 0.00000
|
|
234 13F 0 0.00000 0.00000 -0.03272 -0.02442 -0.01410
|
|
235 13F+1 -0.02705 -0.02726 0.00000 0.00000 0.00000
|
|
236 13F-1 -0.02726 0.00443 0.00000 0.00000 0.00000
|
|
237 13F+2 0.00000 0.00000 -0.01134 -0.02405 0.01453
|
|
238 13F-2 0.00000 0.00000 -0.01965 -0.01324 -0.02405
|
|
239 13F+3 -0.00408 0.00706 0.00000 0.00000 0.00000
|
|
240 13F-3 0.04334 0.02502 0.00000 0.00000 0.00000
|
|
241 14F 0 0.00000 0.00000 0.52399 -0.22819 -0.13174
|
|
242 14F+1 -0.23761 -0.09880 0.00000 0.00000 0.00000
|
|
243 14F-1 -0.09880 -0.12353 0.00000 0.00000 0.00000
|
|
244 14F+2 0.00000 0.00000 -0.12309 0.38026 0.11073
|
|
245 14F-2 0.00000 0.00000 -0.21320 0.54981 0.38026
|
|
246 14F+3 -0.17937 0.31068 0.00000 0.00000 0.00000
|
|
247 14F-3 0.41940 0.24214 0.00000 0.00000 0.00000
|
|
248 15G 0 0.01089 0.00629 0.00000 0.00000 0.00000
|
|
249 15G+1 0.00000 0.00000 0.01152 -0.02145 -0.01417
|
|
250 15G-1 0.00000 0.00000 0.00665 -0.01417 -0.00509
|
|
251 15G+2 -0.00711 -0.00538 0.00000 0.00000 0.00000
|
|
252 15G-2 -0.01359 -0.00711 0.00000 0.00000 0.00000
|
|
253 15G+3 0.00000 0.00000 0.00000 -0.00722 0.01250
|
|
254 15G-3 0.00000 0.00000 -0.01965 0.01615 0.00932
|
|
255 15G+4 -0.01986 0.01520 0.00000 0.00000 0.00000
|
|
256 15G-4 0.00773 0.01986 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
(A1')--V (E')--V (E')--V (E")--V (E")--V
|
|
Eigenvalues -- 3.77308 3.77800 3.77800 3.86895 3.86895
|
|
1 1 C 1S -0.01974 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.02148 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.10909 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -2.72243 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 13.81278 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 4.41321 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 -0.02374 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 -0.02374 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 -0.81255 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 -0.81255 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 2.99357 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 2.99357 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 3.96041 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 3.96041 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.38217 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.38217 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 -0.00898 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.01525
|
|
24 12D-1 0.00000 0.00000 0.00000 0.01525 0.00000
|
|
25 12D+2 0.00000 0.00000 -0.00779 0.00000 0.00000
|
|
26 12D-2 0.00000 -0.00779 0.00000 0.00000 0.00000
|
|
27 13D 0 0.09563 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 -0.58924
|
|
29 13D-1 0.00000 0.00000 0.00000 -0.58924 0.00000
|
|
30 13D+2 0.00000 0.00000 -0.19507 0.00000 0.00000
|
|
31 13D-2 0.00000 -0.19507 0.00000 0.00000 0.00000
|
|
32 14D 0 -1.80567 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.99138
|
|
34 14D-1 0.00000 0.00000 0.00000 0.99138 0.00000
|
|
35 14D+2 0.00000 0.00000 -0.22559 0.00000 0.00000
|
|
36 14D-2 0.00000 -0.22559 0.00000 0.00000 0.00000
|
|
37 15D 0 -1.63958 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 -0.71488
|
|
39 15D-1 0.00000 0.00000 0.00000 -0.71488 0.00000
|
|
40 15D+2 0.00000 0.00000 -1.87771 0.00000 0.00000
|
|
41 15D-2 0.00000 -1.87771 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 -0.05003 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 -0.05003 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.02261 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.02261
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.06499 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.36865 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.36865 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 -0.33105 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 -0.33105
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 -0.23220 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 -1.76668 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 -1.76668 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.44150 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.44150
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 -1.15093 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 -0.13968 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 -0.10364
|
|
65 19G-1 0.00000 0.00000 0.00000 -0.10364 0.00000
|
|
66 19G+2 0.00000 0.00000 -0.10028 0.00000 0.00000
|
|
67 19G-2 0.00000 -0.10028 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.01394 0.00000 0.00000
|
|
71 19G-4 0.00000 -0.01394 0.00000 0.00000 0.00000
|
|
72 20G 0 1.21717 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.19883
|
|
74 20G-1 0.00000 0.00000 0.00000 0.19883 0.00000
|
|
75 20G+2 0.00000 0.00000 0.74549 0.00000 0.00000
|
|
76 20G-2 0.00000 0.74549 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.26588 0.00000 0.00000
|
|
80 20G-4 0.00000 -0.26588 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.05468 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.05468 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.10155 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.10155
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.03821 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.01932 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 -0.01932
|
|
90 21H+5 0.00000 0.03234 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 -0.03234 0.00000 0.00000
|
|
92 2 H 1S 0.01599 0.00000 0.00943 0.00000 0.00000
|
|
93 2S 0.04126 0.00000 -0.58939 0.00000 0.00000
|
|
94 3S -3.35750 0.00000 -2.87541 0.00000 0.00000
|
|
95 4S -3.35030 0.00000 -2.65508 0.00000 0.00000
|
|
96 5S -0.25986 0.00000 0.02043 0.00000 0.00000
|
|
97 6PX 0.00000 0.00335 0.00000 0.00000 0.00000
|
|
98 6PY -0.01469 0.00000 0.00587 0.00000 0.00000
|
|
99 6PZ 0.00000 0.00000 0.00000 0.02739 0.00000
|
|
100 7PX 0.00000 -0.00909 0.00000 0.00000 0.00000
|
|
101 7PY 0.14285 0.00000 -0.01891 0.00000 0.00000
|
|
102 7PZ 0.00000 0.00000 0.00000 -0.11408 0.00000
|
|
103 8PX 0.00000 -0.45896 0.00000 0.00000 0.00000
|
|
104 8PY 0.84203 0.00000 0.84746 0.00000 0.00000
|
|
105 8PZ 0.00000 0.00000 0.00000 -0.01899 0.00000
|
|
106 9PX 0.00000 -0.21468 0.00000 0.00000 0.00000
|
|
107 9PY 1.43988 0.00000 -0.03091 0.00000 0.00000
|
|
108 9PZ 0.00000 0.00000 0.00000 0.28186 0.00000
|
|
109 10D 0 0.02451 0.00000 -0.01159 0.00000 0.00000
|
|
110 10D+1 0.00000 0.00000 0.00000 0.00000 -0.01567
|
|
111 10D-1 0.00000 0.00000 0.00000 -0.08252 0.00000
|
|
112 10D+2 0.01205 0.00000 -0.00055 0.00000 0.00000
|
|
113 10D-2 0.00000 -0.02940 0.00000 0.00000 0.00000
|
|
114 11D 0 -0.07976 0.00000 0.07590 0.00000 0.00000
|
|
115 11D+1 0.00000 0.00000 0.00000 0.00000 0.08117
|
|
116 11D-1 0.00000 0.00000 0.00000 0.49648 0.00000
|
|
117 11D+2 0.01217 0.00000 0.04022 0.00000 0.00000
|
|
118 11D-2 0.00000 0.16058 0.00000 0.00000 0.00000
|
|
119 12D 0 0.43610 0.00000 0.28195 0.00000 0.00000
|
|
120 12D+1 0.00000 0.00000 0.00000 0.00000 -0.09517
|
|
121 12D-1 0.00000 0.00000 0.00000 0.03319 0.00000
|
|
122 12D+2 0.08474 0.00000 -0.40322 0.00000 0.00000
|
|
123 12D-2 0.00000 0.44213 0.00000 0.00000 0.00000
|
|
124 13F 0 0.00000 0.00000 0.00000 -0.06697 0.00000
|
|
125 13F+1 0.00000 -0.06897 0.00000 0.00000 0.00000
|
|
126 13F-1 -0.02995 0.00000 0.01141 0.00000 0.00000
|
|
127 13F+2 0.00000 0.00000 0.00000 0.01262 0.00000
|
|
128 13F-2 0.00000 0.00000 0.00000 0.00000 0.01825
|
|
129 13F+3 0.00000 -0.00197 0.00000 0.00000 0.00000
|
|
130 13F-3 0.01138 0.00000 -0.00073 0.00000 0.00000
|
|
131 14F 0 0.00000 0.00000 0.00000 0.67895 0.00000
|
|
132 14F+1 0.00000 0.51766 0.00000 0.00000 0.00000
|
|
133 14F-1 0.15228 0.00000 -0.17293 0.00000 0.00000
|
|
134 14F+2 0.00000 0.00000 0.00000 0.15455 0.00000
|
|
135 14F-2 0.00000 0.00000 0.00000 0.00000 -0.17637
|
|
136 14F+3 0.00000 0.15128 0.00000 0.00000 0.00000
|
|
137 14F-3 0.00682 0.00000 0.04993 0.00000 0.00000
|
|
138 15G 0 -0.00501 0.00000 -0.00836 0.00000 0.00000
|
|
139 15G+1 0.00000 0.00000 0.00000 0.00000 -0.00165
|
|
140 15G-1 0.00000 0.00000 0.00000 -0.01620 0.00000
|
|
141 15G+2 -0.00549 0.00000 -0.00590 0.00000 0.00000
|
|
142 15G-2 0.00000 0.00180 0.00000 0.00000 0.00000
|
|
143 15G+3 0.00000 0.00000 0.00000 0.00000 -0.00560
|
|
144 15G-3 0.00000 0.00000 0.00000 -0.01717 0.00000
|
|
145 15G+4 0.01129 0.00000 0.00719 0.00000 0.00000
|
|
146 15G-4 0.00000 -0.01542 0.00000 0.00000 0.00000
|
|
147 3 H 1S 0.01599 0.00817 -0.00472 0.00000 0.00000
|
|
148 2S 0.04126 -0.51043 0.29470 0.00000 0.00000
|
|
149 3S -3.35750 -2.49018 1.43770 0.00000 0.00000
|
|
150 4S -3.35030 -2.29937 1.32754 0.00000 0.00000
|
|
151 5S -0.25986 0.01770 -0.01022 0.00000 0.00000
|
|
152 6PX -0.01272 0.00524 -0.00109 0.00000 0.00000
|
|
153 6PY 0.00734 -0.00109 0.00398 0.00000 0.00000
|
|
154 6PZ 0.00000 0.00000 0.00000 -0.01369 0.02372
|
|
155 7PX 0.12371 -0.01646 0.00425 0.00000 0.00000
|
|
156 7PY -0.07143 0.00425 -0.01155 0.00000 0.00000
|
|
157 7PZ 0.00000 0.00000 0.00000 0.05704 -0.09880
|
|
158 8PX 0.72922 0.52085 -0.56569 0.00000 0.00000
|
|
159 8PY -0.42102 -0.56569 -0.13235 0.00000 0.00000
|
|
160 8PZ 0.00000 0.00000 0.00000 0.00950 -0.01645
|
|
161 9PX 1.24698 -0.07685 -0.07958 0.00000 0.00000
|
|
162 9PY -0.71994 -0.07958 -0.16874 0.00000 0.00000
|
|
163 9PZ 0.00000 0.00000 0.00000 -0.14093 0.24410
|
|
164 10D 0 0.02451 -0.01004 0.00580 0.00000 0.00000
|
|
165 10D+1 0.00000 0.00000 0.00000 0.02895 -0.06580
|
|
166 10D-1 0.00000 0.00000 0.00000 -0.03238 0.02895
|
|
167 10D+2 -0.00602 -0.01249 -0.02219 0.00000 0.00000
|
|
168 10D-2 0.01043 -0.00776 -0.01249 0.00000 0.00000
|
|
169 11D 0 -0.07976 0.06573 -0.03795 0.00000 0.00000
|
|
170 11D+1 0.00000 0.00000 0.00000 -0.17983 0.39265
|
|
171 11D-1 0.00000 0.00000 0.00000 0.18500 -0.17983
|
|
172 11D+2 -0.00609 0.05212 0.13049 0.00000 0.00000
|
|
173 11D-2 0.01054 0.07031 0.05212 0.00000 0.00000
|
|
174 12D 0 0.43610 0.24418 -0.14098 0.00000 0.00000
|
|
175 12D+1 0.00000 0.00000 0.00000 -0.05558 0.00110
|
|
176 12D-1 0.00000 0.00000 0.00000 -0.06308 -0.05558
|
|
177 12D+2 -0.04237 0.36605 0.23079 0.00000 0.00000
|
|
178 12D-2 0.07338 -0.19188 0.36605 0.00000 0.00000
|
|
179 13F 0 0.00000 0.00000 0.00000 0.03348 -0.05800
|
|
180 13F+1 -0.02594 -0.00868 -0.03480 0.00000 0.00000
|
|
181 13F-1 0.01498 -0.03480 -0.04887 0.00000 0.00000
|
|
182 13F+2 0.00000 0.00000 0.00000 0.01684 0.00244
|
|
183 13F-2 0.00000 0.00000 0.00000 0.00244 0.01402
|
|
184 13F+3 0.00000 0.00098 0.00170 0.00000 0.00000
|
|
185 13F-3 0.01138 -0.00064 0.00037 0.00000 0.00000
|
|
186 14F 0 0.00000 0.00000 0.00000 -0.33947 0.58799
|
|
187 14F+1 0.13188 -0.00028 0.29903 0.00000 0.00000
|
|
188 14F-1 -0.07614 0.29903 0.34501 0.00000 0.00000
|
|
189 14F+2 0.00000 0.00000 0.00000 -0.09364 -0.14329
|
|
190 14F-2 0.00000 0.00000 0.00000 -0.14329 0.07182
|
|
191 14F+3 0.00000 -0.07564 -0.13101 0.00000 0.00000
|
|
192 14F-3 0.00682 0.04324 -0.02496 0.00000 0.00000
|
|
193 15G 0 -0.00501 -0.00724 0.00418 0.00000 0.00000
|
|
194 15G+1 0.00000 0.00000 0.00000 0.00630 -0.01257
|
|
195 15G-1 0.00000 0.00000 0.00000 -0.00529 0.00630
|
|
196 15G+2 0.00274 0.00333 -0.00013 0.00000 0.00000
|
|
197 15G-2 -0.00475 -0.00397 0.00333 0.00000 0.00000
|
|
198 15G+3 0.00000 0.00000 0.00000 0.00485 0.00280
|
|
199 15G-3 0.00000 0.00000 0.00000 0.00859 -0.01487
|
|
200 15G+4 -0.00565 0.00356 0.01336 0.00000 0.00000
|
|
201 15G-4 -0.00978 -0.00925 -0.00356 0.00000 0.00000
|
|
202 4 H 1S 0.01599 -0.00817 -0.00472 0.00000 0.00000
|
|
203 2S 0.04126 0.51043 0.29470 0.00000 0.00000
|
|
204 3S -3.35750 2.49018 1.43770 0.00000 0.00000
|
|
205 4S -3.35030 2.29937 1.32754 0.00000 0.00000
|
|
206 5S -0.25986 -0.01770 -0.01022 0.00000 0.00000
|
|
207 6PX 0.01272 0.00524 0.00109 0.00000 0.00000
|
|
208 6PY 0.00734 0.00109 0.00398 0.00000 0.00000
|
|
209 6PZ 0.00000 0.00000 0.00000 -0.01369 -0.02372
|
|
210 7PX -0.12371 -0.01646 -0.00425 0.00000 0.00000
|
|
211 7PY -0.07143 -0.00425 -0.01155 0.00000 0.00000
|
|
212 7PZ 0.00000 0.00000 0.00000 0.05704 0.09880
|
|
213 8PX -0.72922 0.52085 0.56569 0.00000 0.00000
|
|
214 8PY -0.42102 0.56569 -0.13235 0.00000 0.00000
|
|
215 8PZ 0.00000 0.00000 0.00000 0.00950 0.01645
|
|
216 9PX -1.24698 -0.07685 0.07958 0.00000 0.00000
|
|
217 9PY -0.71994 0.07958 -0.16874 0.00000 0.00000
|
|
218 9PZ 0.00000 0.00000 0.00000 -0.14093 -0.24410
|
|
219 10D 0 0.02451 0.01004 0.00580 0.00000 0.00000
|
|
220 10D+1 0.00000 0.00000 0.00000 -0.02895 -0.06580
|
|
221 10D-1 0.00000 0.00000 0.00000 -0.03238 -0.02895
|
|
222 10D+2 -0.00602 0.01249 -0.02219 0.00000 0.00000
|
|
223 10D-2 -0.01043 -0.00776 0.01249 0.00000 0.00000
|
|
224 11D 0 -0.07976 -0.06573 -0.03795 0.00000 0.00000
|
|
225 11D+1 0.00000 0.00000 0.00000 0.17983 0.39265
|
|
226 11D-1 0.00000 0.00000 0.00000 0.18500 0.17983
|
|
227 11D+2 -0.00609 -0.05212 0.13049 0.00000 0.00000
|
|
228 11D-2 -0.01054 0.07031 -0.05212 0.00000 0.00000
|
|
229 12D 0 0.43610 -0.24418 -0.14098 0.00000 0.00000
|
|
230 12D+1 0.00000 0.00000 0.00000 0.05558 0.00110
|
|
231 12D-1 0.00000 0.00000 0.00000 -0.06308 0.05558
|
|
232 12D+2 -0.04237 -0.36605 0.23079 0.00000 0.00000
|
|
233 12D-2 -0.07338 -0.19188 -0.36605 0.00000 0.00000
|
|
234 13F 0 0.00000 0.00000 0.00000 0.03348 0.05800
|
|
235 13F+1 0.02594 -0.00868 0.03480 0.00000 0.00000
|
|
236 13F-1 0.01498 0.03480 -0.04887 0.00000 0.00000
|
|
237 13F+2 0.00000 0.00000 0.00000 0.01684 -0.00244
|
|
238 13F-2 0.00000 0.00000 0.00000 -0.00244 0.01402
|
|
239 13F+3 0.00000 0.00098 -0.00170 0.00000 0.00000
|
|
240 13F-3 0.01138 0.00064 0.00037 0.00000 0.00000
|
|
241 14F 0 0.00000 0.00000 0.00000 -0.33947 -0.58799
|
|
242 14F+1 -0.13188 -0.00028 -0.29903 0.00000 0.00000
|
|
243 14F-1 -0.07614 -0.29903 0.34501 0.00000 0.00000
|
|
244 14F+2 0.00000 0.00000 0.00000 -0.09364 0.14329
|
|
245 14F-2 0.00000 0.00000 0.00000 0.14329 0.07182
|
|
246 14F+3 0.00000 -0.07564 0.13101 0.00000 0.00000
|
|
247 14F-3 0.00682 -0.04324 -0.02496 0.00000 0.00000
|
|
248 15G 0 -0.00501 0.00724 0.00418 0.00000 0.00000
|
|
249 15G+1 0.00000 0.00000 0.00000 -0.00630 -0.01257
|
|
250 15G-1 0.00000 0.00000 0.00000 -0.00529 -0.00630
|
|
251 15G+2 0.00274 -0.00333 -0.00013 0.00000 0.00000
|
|
252 15G-2 0.00475 -0.00397 -0.00333 0.00000 0.00000
|
|
253 15G+3 0.00000 0.00000 0.00000 -0.00485 0.00280
|
|
254 15G-3 0.00000 0.00000 0.00000 0.00859 0.01487
|
|
255 15G+4 -0.00565 -0.00356 0.01336 0.00000 0.00000
|
|
256 15G-4 0.00978 -0.00925 0.00356 0.00000 0.00000
|
|
86 87 88 89 90
|
|
(A2')--V (A1")--V (E")--V (E")--V (A1')--V
|
|
Eigenvalues -- 3.91519 4.01250 4.11776 4.11776 4.13609
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.16389
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.04129
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131 14F 0 0.00000 0.00000 0.00000 -0.24496 0.00000
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132 14F+1 0.49970 0.00000 0.00000 0.00000 0.00000
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133 14F-1 0.00000 0.00000 0.00000 0.00000 -0.26067
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135 14F-2 0.00000 0.09061 0.38052 0.00000 0.00000
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137 14F-3 0.00000 0.00000 0.00000 0.00000 -0.23226
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139 15G+1 0.00000 -0.00872 0.00587 0.00000 0.00000
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140 15G-1 0.00000 0.00000 0.00000 -0.01892 0.00000
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141 15G+2 0.00000 0.00000 0.00000 0.00000 -0.01529
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142 15G-2 0.00299 0.00000 0.00000 0.00000 0.00000
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143 15G+3 0.00000 -0.02107 0.01237 0.00000 0.00000
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144 15G-3 0.00000 0.00000 0.00000 -0.02571 0.00000
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145 15G+4 0.00000 0.00000 0.00000 0.00000 -0.03153
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146 15G-4 0.01044 0.00000 0.00000 0.00000 0.00000
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147 3 H 1S 0.00000 0.00000 0.00000 0.00000 -0.01440
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148 2S 0.00000 0.00000 0.00000 0.00000 1.95854
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149 3S 0.00000 0.00000 0.00000 0.00000 -16.68428
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150 4S 0.00000 0.00000 0.00000 0.00000 -12.29781
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151 5S 0.00000 0.00000 0.00000 0.00000 -0.49469
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152 6PX -0.00413 0.00000 0.00000 0.00000 -0.00073
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153 6PY -0.00716 0.00000 0.00000 0.00000 0.00042
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154 6PZ 0.00000 0.00000 0.00842 -0.00486 0.00000
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155 7PX 0.02982 0.00000 0.00000 0.00000 -0.13942
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156 7PY 0.05166 0.00000 0.00000 0.00000 0.08049
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157 7PZ 0.00000 0.00000 -0.02919 0.01685 0.00000
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158 8PX -0.52752 0.00000 0.00000 0.00000 6.06212
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159 8PY -0.91369 0.00000 0.00000 0.00000 -3.49996
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160 8PZ 0.00000 0.00000 -0.91634 0.52905 0.00000
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161 9PX -0.31126 0.00000 0.00000 0.00000 5.78954
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162 9PY -0.53912 0.00000 0.00000 0.00000 -3.34259
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163 9PZ 0.00000 0.00000 -0.59235 0.34200 0.00000
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164 10D 0 0.00000 0.00000 0.00000 0.00000 -0.02328
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165 10D+1 0.00000 -0.01996 -0.01229 0.02584 0.00000
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166 10D-1 0.00000 -0.03458 0.02584 0.01754 0.00000
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167 10D+2 -0.01613 0.00000 0.00000 0.00000 0.02179
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168 10D-2 -0.00931 0.00000 0.00000 0.00000 -0.03775
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169 11D 0 0.00000 0.00000 0.00000 0.00000 0.31894
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170 11D+1 0.00000 0.10524 0.08972 -0.15284 0.00000
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171 11D-1 0.00000 0.18229 -0.15284 -0.08677 0.00000
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172 11D+2 0.08522 0.00000 0.00000 0.00000 -0.28102
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173 11D-2 0.04920 0.00000 0.00000 0.00000 0.48674
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174 12D 0 0.00000 0.00000 0.00000 0.00000 1.12822
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175 12D+1 0.00000 -0.25670 0.85096 -0.47781 0.00000
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176 12D-1 0.00000 -0.44462 -0.47781 0.29924 0.00000
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177 12D+2 0.51001 0.00000 0.00000 0.00000 -1.01967
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178 12D-2 0.29445 0.00000 0.00000 0.00000 1.76612
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179 13F 0 0.00000 0.00000 0.04994 -0.02883 0.00000
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180 13F+1 0.03604 0.00000 0.00000 0.00000 -0.01492
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181 13F-1 0.06242 0.00000 0.00000 0.00000 0.00862
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182 13F+2 0.00000 0.03022 0.01385 -0.04477 0.00000
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183 13F-2 0.00000 0.01745 -0.06077 0.01385 0.00000
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184 13F+3 0.05043 0.00000 0.00000 0.00000 0.00000
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185 13F-3 0.00000 0.00000 0.00000 0.00000 -0.04339
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186 14F 0 0.00000 0.00000 -0.21214 0.12248 0.00000
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187 14F+1 -0.24985 0.00000 0.00000 0.00000 -0.22575
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188 14F-1 -0.43275 0.00000 0.00000 0.00000 0.13034
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189 14F+2 0.00000 -0.07847 -0.18376 0.48662 0.00000
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190 14F-2 0.00000 -0.04531 0.69881 -0.18376 0.00000
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191 14F+3 -0.50213 0.00000 0.00000 0.00000 0.00000
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192 14F-3 0.00000 0.00000 0.00000 0.00000 -0.23226
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193 15G 0 0.00000 0.00000 0.00000 0.00000 -0.01019
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194 15G+1 0.00000 0.00436 -0.01272 0.01073 0.00000
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195 15G-1 0.00000 0.00755 0.01073 -0.00033 0.00000
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196 15G+2 -0.00259 0.00000 0.00000 0.00000 0.00764
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197 15G-2 -0.00149 0.00000 0.00000 0.00000 -0.01324
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198 15G+3 0.00000 -0.02107 -0.00618 -0.01071 0.00000
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199 15G-3 0.00000 0.00000 -0.02227 0.01285 0.00000
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200 15G+4 0.00904 0.00000 0.00000 0.00000 0.01576
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201 15G-4 -0.00522 0.00000 0.00000 0.00000 0.02730
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202 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.01440
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203 2S 0.00000 0.00000 0.00000 0.00000 1.95854
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204 3S 0.00000 0.00000 0.00000 0.00000 -16.68428
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205 4S 0.00000 0.00000 0.00000 0.00000 -12.29781
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206 5S 0.00000 0.00000 0.00000 0.00000 -0.49469
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207 6PX -0.00413 0.00000 0.00000 0.00000 0.00073
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208 6PY 0.00716 0.00000 0.00000 0.00000 0.00042
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209 6PZ 0.00000 0.00000 -0.00842 -0.00486 0.00000
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210 7PX 0.02982 0.00000 0.00000 0.00000 0.13942
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211 7PY -0.05166 0.00000 0.00000 0.00000 0.08049
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212 7PZ 0.00000 0.00000 0.02919 0.01685 0.00000
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213 8PX -0.52752 0.00000 0.00000 0.00000 -6.06212
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214 8PY 0.91369 0.00000 0.00000 0.00000 -3.49996
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215 8PZ 0.00000 0.00000 0.91634 0.52905 0.00000
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216 9PX -0.31126 0.00000 0.00000 0.00000 -5.78954
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217 9PY 0.53912 0.00000 0.00000 0.00000 -3.34259
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218 9PZ 0.00000 0.00000 0.59235 0.34200 0.00000
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219 10D 0 0.00000 0.00000 0.00000 0.00000 -0.02328
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220 10D+1 0.00000 -0.01996 -0.01229 -0.02584 0.00000
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221 10D-1 0.00000 0.03458 -0.02584 0.01754 0.00000
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222 10D+2 0.01613 0.00000 0.00000 0.00000 0.02179
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223 10D-2 -0.00931 0.00000 0.00000 0.00000 0.03775
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224 11D 0 0.00000 0.00000 0.00000 0.00000 0.31894
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225 11D+1 0.00000 0.10524 0.08972 0.15284 0.00000
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226 11D-1 0.00000 -0.18229 0.15284 -0.08677 0.00000
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227 11D+2 -0.08522 0.00000 0.00000 0.00000 -0.28102
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228 11D-2 0.04920 0.00000 0.00000 0.00000 -0.48674
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229 12D 0 0.00000 0.00000 0.00000 0.00000 1.12822
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230 12D+1 0.00000 -0.25670 0.85096 0.47781 0.00000
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231 12D-1 0.00000 0.44462 0.47781 0.29924 0.00000
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232 12D+2 -0.51001 0.00000 0.00000 0.00000 -1.01967
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233 12D-2 0.29445 0.00000 0.00000 0.00000 -1.76612
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234 13F 0 0.00000 0.00000 -0.04994 -0.02883 0.00000
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235 13F+1 0.03604 0.00000 0.00000 0.00000 0.01492
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236 13F-1 -0.06242 0.00000 0.00000 0.00000 0.00862
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237 13F+2 0.00000 -0.03022 -0.01385 -0.04477 0.00000
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238 13F-2 0.00000 0.01745 -0.06077 -0.01385 0.00000
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239 13F+3 0.05043 0.00000 0.00000 0.00000 0.00000
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240 13F-3 0.00000 0.00000 0.00000 0.00000 -0.04339
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241 14F 0 0.00000 0.00000 0.21214 0.12248 0.00000
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242 14F+1 -0.24985 0.00000 0.00000 0.00000 0.22575
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243 14F-1 0.43275 0.00000 0.00000 0.00000 0.13034
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244 14F+2 0.00000 0.07847 0.18376 0.48662 0.00000
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245 14F-2 0.00000 -0.04531 0.69881 0.18376 0.00000
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246 14F+3 -0.50213 0.00000 0.00000 0.00000 0.00000
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247 14F-3 0.00000 0.00000 0.00000 0.00000 -0.23226
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248 15G 0 0.00000 0.00000 0.00000 0.00000 -0.01019
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249 15G+1 0.00000 0.00436 -0.01272 -0.01073 0.00000
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250 15G-1 0.00000 -0.00755 -0.01073 -0.00033 0.00000
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251 15G+2 0.00259 0.00000 0.00000 0.00000 0.00764
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252 15G-2 -0.00149 0.00000 0.00000 0.00000 0.01324
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253 15G+3 0.00000 -0.02107 -0.00618 0.01071 0.00000
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254 15G-3 0.00000 0.00000 0.02227 0.01285 0.00000
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255 15G+4 -0.00904 0.00000 0.00000 0.00000 0.01576
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256 15G-4 -0.00522 0.00000 0.00000 0.00000 -0.02730
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|
91 92 93 94 95
|
|
(A2")--V (E')--V (E')--V (E')--V (E')--V
|
|
Eigenvalues -- 4.32510 4.34485 4.34485 4.41773 4.41773
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|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
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7 7PX 0.00000 0.04110 0.00000 -0.04612 0.00000
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8 7PY 0.00000 0.00000 0.04110 0.00000 -0.04612
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9 7PZ -0.07004 0.00000 0.00000 0.00000 0.00000
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|
10 8PX 0.00000 0.04341 0.00000 -0.11505 0.00000
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|
11 8PY 0.00000 0.00000 0.04341 0.00000 -0.11505
|
|
12 8PZ -0.34778 0.00000 0.00000 0.00000 0.00000
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13 9PX 0.00000 -6.16859 0.00000 -0.04293 0.00000
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14 9PY 0.00000 0.00000 -6.16859 0.00000 -0.04293
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15 9PZ 0.36060 0.00000 0.00000 0.00000 0.00000
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|
16 10PX 0.00000 -5.06059 0.00000 3.02202 0.00000
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|
17 10PY 0.00000 0.00000 -5.06059 0.00000 3.02202
|
|
18 10PZ 0.98722 0.00000 0.00000 0.00000 0.00000
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19 11PX 0.00000 0.57035 0.00000 -0.48542 0.00000
|
|
20 11PY 0.00000 0.00000 0.57035 0.00000 -0.48542
|
|
21 11PZ -0.06200 0.00000 0.00000 0.00000 0.00000
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|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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81 21H 0 -0.06438 0.00000 0.00000 0.00000 0.00000
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117 11D+2 0.00000 0.00000 -0.72577 0.00000 0.00926
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118 11D-2 0.00000 1.03739 0.00000 0.19048 0.00000
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120 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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121 12D-1 0.36625 0.00000 0.00000 0.00000 0.00000
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122 12D+2 0.00000 0.00000 -0.96265 0.00000 -0.33752
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123 12D-2 0.00000 4.24599 0.00000 1.59252 0.00000
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124 13F 0 -0.04632 0.00000 0.00000 0.00000 0.00000
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125 13F+1 0.00000 0.02877 0.00000 -0.08093 0.00000
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126 13F-1 0.00000 0.00000 -0.00291 0.00000 0.02691
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127 13F+2 0.06150 0.00000 0.00000 0.00000 0.00000
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128 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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129 13F+3 0.00000 -0.01930 0.00000 0.02191 0.00000
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130 13F-3 0.00000 0.00000 0.01004 0.00000 0.01061
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131 14F 0 0.30725 0.00000 0.00000 0.00000 0.00000
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132 14F+1 0.00000 0.13087 0.00000 0.76732 0.00000
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133 14F-1 0.00000 0.00000 0.37806 0.00000 -0.03861
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134 14F+2 -0.55146 0.00000 0.00000 0.00000 0.00000
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135 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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136 14F+3 0.00000 1.61734 0.00000 0.24147 0.00000
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137 14F-3 0.00000 0.00000 0.26292 0.00000 -0.20323
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138 15G 0 0.00000 0.00000 0.00368 0.00000 0.01312
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139 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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140 15G-1 -0.00113 0.00000 0.00000 0.00000 0.00000
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141 15G+2 0.00000 0.00000 0.00887 0.00000 0.01160
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142 15G-2 0.00000 -0.02265 0.00000 -0.00373 0.00000
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143 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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144 15G-3 -0.00254 0.00000 0.00000 0.00000 0.00000
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145 15G+4 0.00000 0.00000 0.01748 0.00000 -0.01188
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146 15G-4 0.00000 -0.07555 0.00000 -0.00995 0.00000
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147 3 H 1S 0.00000 -0.00164 0.00095 0.01897 -0.01095
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148 2S 0.00000 -0.59282 0.34226 -0.30351 0.17523
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149 3S 0.00000 12.47349 -7.20157 1.27789 -0.73779
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150 4S 0.00000 5.13644 -2.96553 -0.90205 0.52080
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151 5S 0.00000 -0.51683 0.29839 0.51870 -0.29947
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152 6PX 0.00000 0.00571 -0.00950 -0.02651 -0.00314
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153 6PY 0.00000 -0.00950 -0.00526 -0.00314 -0.03013
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154 6PZ -0.00650 0.00000 0.00000 0.00000 0.00000
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155 7PX 0.00000 0.07715 0.09115 0.20746 0.02902
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156 7PY 0.00000 0.09115 0.18240 0.02902 0.24096
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157 7PZ 0.01485 0.00000 0.00000 0.00000 0.00000
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158 8PX 0.00000 -6.37536 0.29151 -1.61748 -0.60314
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159 8PY 0.00000 0.29151 -6.03875 -0.60314 -2.31392
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160 8PZ -0.02878 0.00000 0.00000 0.00000 0.00000
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161 9PX 0.00000 -3.09612 -0.01275 -0.47752 -0.23168
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162 9PY 0.00000 -0.01275 -3.11084 -0.23168 -0.74503
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163 9PZ -0.44008 0.00000 0.00000 0.00000 0.00000
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164 10D 0 0.00000 -0.01110 0.00641 -0.02305 0.01331
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165 10D+1 0.04089 0.00000 0.00000 0.00000 0.00000
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166 10D-1 -0.02361 0.00000 0.00000 0.00000 0.00000
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167 10D+2 0.00000 -0.07615 -0.06932 -0.00627 -0.00559
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168 10D-2 0.00000 0.01861 -0.07615 0.00165 -0.00627
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169 11D 0 0.00000 -0.13615 0.07861 0.14260 -0.08233
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170 11D+1 -0.27936 0.00000 0.00000 0.00000 0.00000
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171 11D-1 0.16129 0.00000 0.00000 0.00000 0.00000
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172 11D+2 0.00000 0.76347 0.59660 0.07847 0.14517
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173 11D-2 0.00000 -0.28498 0.76347 0.05456 0.07847
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174 12D 0 0.00000 -0.89048 0.51412 -0.55221 0.31882
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175 12D+1 0.31718 0.00000 0.00000 0.00000 0.00000
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176 12D-1 -0.18312 0.00000 0.00000 0.00000 0.00000
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177 12D+2 0.00000 2.25541 2.94383 0.83573 1.11001
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178 12D-2 0.00000 0.33951 2.25541 0.14499 0.83573
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179 13F 0 -0.04632 0.00000 0.00000 0.00000 0.00000
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180 13F+1 0.00000 0.00501 0.01372 -0.00005 -0.04670
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181 13F-1 0.00000 0.01372 0.02085 -0.04670 -0.05397
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182 13F+2 -0.03075 0.00000 0.00000 0.00000 0.00000
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183 13F-2 0.05326 0.00000 0.00000 0.00000 0.00000
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184 13F+3 0.00000 0.00965 0.01671 -0.01096 -0.01897
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185 13F-3 0.00000 0.00870 -0.00502 0.00919 -0.00530
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186 14F 0 0.30725 0.00000 0.00000 0.00000 0.00000
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187 14F+1 0.00000 0.31626 -0.10703 0.16288 0.34898
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188 14F-1 0.00000 -0.10703 0.19267 0.34898 0.56584
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189 14F+2 0.27573 0.00000 0.00000 0.00000 0.00000
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190 14F-2 -0.47757 0.00000 0.00000 0.00000 0.00000
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191 14F+3 0.00000 -0.80867 -1.40066 -0.12073 -0.20912
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192 14F-3 0.00000 0.22770 -0.13146 -0.17600 0.10162
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193 15G 0 0.00000 0.00319 -0.00184 0.01136 -0.00656
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194 15G+1 -0.00098 0.00000 0.00000 0.00000 0.00000
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195 15G-1 0.00057 0.00000 0.00000 0.00000 0.00000
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196 15G+2 0.00000 -0.01365 -0.01477 -0.00664 0.00010
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197 15G-2 0.00000 0.00099 -0.01365 0.00776 -0.00664
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198 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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199 15G-3 -0.00254 0.00000 0.00000 0.00000 0.00000
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200 15G+4 0.00000 0.02514 0.06103 0.00945 0.00449
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201 15G-4 0.00000 -0.03200 -0.02514 0.00642 -0.00945
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202 4 H 1S 0.00000 0.00164 0.00095 -0.01897 -0.01095
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203 2S 0.00000 0.59282 0.34226 0.30351 0.17523
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204 3S 0.00000 -12.47349 -7.20157 -1.27789 -0.73779
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205 4S 0.00000 -5.13644 -2.96553 0.90205 0.52080
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206 5S 0.00000 0.51683 0.29839 -0.51870 -0.29947
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207 6PX 0.00000 0.00571 0.00950 -0.02651 0.00314
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208 6PY 0.00000 0.00950 -0.00526 0.00314 -0.03013
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209 6PZ -0.00650 0.00000 0.00000 0.00000 0.00000
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210 7PX 0.00000 0.07715 -0.09115 0.20746 -0.02902
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211 7PY 0.00000 -0.09115 0.18240 -0.02902 0.24096
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212 7PZ 0.01485 0.00000 0.00000 0.00000 0.00000
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213 8PX 0.00000 -6.37536 -0.29151 -1.61748 0.60314
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214 8PY 0.00000 -0.29151 -6.03875 0.60314 -2.31392
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215 8PZ -0.02878 0.00000 0.00000 0.00000 0.00000
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216 9PX 0.00000 -3.09612 0.01275 -0.47752 0.23168
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217 9PY 0.00000 0.01275 -3.11084 0.23168 -0.74503
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218 9PZ -0.44008 0.00000 0.00000 0.00000 0.00000
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219 10D 0 0.00000 0.01110 0.00641 0.02305 0.01331
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220 10D+1 -0.04089 0.00000 0.00000 0.00000 0.00000
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221 10D-1 -0.02361 0.00000 0.00000 0.00000 0.00000
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222 10D+2 0.00000 0.07615 -0.06932 0.00627 -0.00559
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223 10D-2 0.00000 0.01861 0.07615 0.00165 0.00627
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224 11D 0 0.00000 0.13615 0.07861 -0.14260 -0.08233
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225 11D+1 0.27936 0.00000 0.00000 0.00000 0.00000
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226 11D-1 0.16129 0.00000 0.00000 0.00000 0.00000
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227 11D+2 0.00000 -0.76347 0.59660 -0.07847 0.14517
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228 11D-2 0.00000 -0.28498 -0.76347 0.05456 -0.07847
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229 12D 0 0.00000 0.89048 0.51412 0.55221 0.31882
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230 12D+1 -0.31718 0.00000 0.00000 0.00000 0.00000
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231 12D-1 -0.18312 0.00000 0.00000 0.00000 0.00000
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232 12D+2 0.00000 -2.25541 2.94383 -0.83573 1.11001
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233 12D-2 0.00000 0.33951 -2.25541 0.14499 -0.83573
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234 13F 0 -0.04632 0.00000 0.00000 0.00000 0.00000
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235 13F+1 0.00000 0.00501 -0.01372 -0.00005 0.04670
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236 13F-1 0.00000 -0.01372 0.02085 0.04670 -0.05397
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237 13F+2 -0.03075 0.00000 0.00000 0.00000 0.00000
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238 13F-2 -0.05326 0.00000 0.00000 0.00000 0.00000
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239 13F+3 0.00000 0.00965 -0.01671 -0.01096 0.01897
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240 13F-3 0.00000 -0.00870 -0.00502 -0.00919 -0.00530
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241 14F 0 0.30725 0.00000 0.00000 0.00000 0.00000
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242 14F+1 0.00000 0.31626 0.10703 0.16288 -0.34898
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243 14F-1 0.00000 0.10703 0.19267 -0.34898 0.56584
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244 14F+2 0.27573 0.00000 0.00000 0.00000 0.00000
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245 14F-2 0.47757 0.00000 0.00000 0.00000 0.00000
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246 14F+3 0.00000 -0.80867 1.40066 -0.12073 0.20912
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247 14F-3 0.00000 -0.22770 -0.13146 0.17600 0.10162
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248 15G 0 0.00000 -0.00319 -0.00184 -0.01136 -0.00656
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249 15G+1 0.00098 0.00000 0.00000 0.00000 0.00000
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250 15G-1 0.00057 0.00000 0.00000 0.00000 0.00000
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251 15G+2 0.00000 0.01365 -0.01477 0.00664 0.00010
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252 15G-2 0.00000 0.00099 0.01365 0.00776 0.00664
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253 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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254 15G-3 -0.00254 0.00000 0.00000 0.00000 0.00000
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255 15G+4 0.00000 -0.02514 0.06103 -0.00945 0.00449
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|
256 15G-4 0.00000 -0.03200 0.02514 0.00642 0.00945
|
|
96 97 98 99 100
|
|
(A1')--V (E")--V (E")--V (A1")--V (A2')--V
|
|
Eigenvalues -- 4.53560 4.57558 4.57558 4.63167 4.63756
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|
1 1 C 1S -0.04633 0.00000 0.00000 0.00000 0.00000
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2 2S 0.23899 0.00000 0.00000 0.00000 0.00000
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3 3S 0.48471 0.00000 0.00000 0.00000 0.00000
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4 4S -2.73995 0.00000 0.00000 0.00000 0.00000
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5 5S 13.18227 0.00000 0.00000 0.00000 0.00000
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6 6S 2.18502 0.00000 0.00000 0.00000 0.00000
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7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.06419 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 -0.01573 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 -0.01573 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.74690 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 -0.31508 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 -0.31508 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.89848 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 7.32768 0.00000 0.00000 0.00000
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121 12D-1 0.00000 0.00000 3.93975 0.00000 0.00000
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123 12D-2 0.00000 0.00000 0.00000 0.00000 -1.73945
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124 13F 0 0.00000 0.00000 -0.04371 0.00000 0.00000
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125 13F+1 0.00000 0.00000 0.00000 0.00000 -0.01762
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127 13F+2 0.00000 0.00000 0.00261 0.00000 0.00000
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128 13F-2 0.00000 -0.01242 0.00000 0.09381 0.00000
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129 13F+3 0.00000 0.00000 0.00000 0.00000 -0.01346
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130 13F-3 -0.04132 0.00000 0.00000 0.00000 0.00000
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131 14F 0 0.00000 0.00000 1.15042 0.00000 0.00000
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132 14F+1 0.00000 0.00000 0.00000 0.00000 0.05405
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133 14F-1 0.17689 0.00000 0.00000 0.00000 0.00000
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134 14F+2 0.00000 0.00000 0.96163 0.00000 0.00000
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135 14F-2 0.00000 0.18433 0.00000 -1.07567 0.00000
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136 14F+3 0.00000 0.00000 0.00000 0.00000 -0.24647
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137 14F-3 0.21797 0.00000 0.00000 0.00000 0.00000
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138 15G 0 0.00907 0.00000 0.00000 0.00000 0.00000
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140 15G-1 0.00000 0.00000 -0.06211 0.00000 0.00000
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141 15G+2 0.00903 0.00000 0.00000 0.00000 0.00000
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142 15G-2 0.00000 0.00000 0.00000 0.00000 0.01200
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143 15G+3 0.00000 -0.00001 0.00000 -0.02882 0.00000
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144 15G-3 0.00000 0.00000 -0.05386 0.00000 0.00000
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145 15G+4 -0.00483 0.00000 0.00000 0.00000 0.00000
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146 15G-4 0.00000 0.00000 0.00000 0.00000 0.03489
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147 3 H 1S 0.01329 0.00000 0.00000 0.00000 0.00000
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148 2S -0.38324 0.00000 0.00000 0.00000 0.00000
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149 3S -1.26062 0.00000 0.00000 0.00000 0.00000
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150 4S -3.78095 0.00000 0.00000 0.00000 0.00000
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151 5S 0.18417 0.00000 0.00000 0.00000 0.00000
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152 6PX 0.01959 0.00000 0.00000 0.00000 -0.01451
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153 6PY -0.01131 0.00000 0.00000 0.00000 -0.02513
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154 6PZ 0.00000 -0.01475 0.00852 0.00000 0.00000
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155 7PX -0.17406 0.00000 0.00000 0.00000 0.10783
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156 7PY 0.10049 0.00000 0.00000 0.00000 0.18676
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157 7PZ 0.00000 0.20979 -0.12112 0.00000 0.00000
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158 8PX 1.12008 0.00000 0.00000 0.00000 -0.98451
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159 8PY -0.64668 0.00000 0.00000 0.00000 -1.70521
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160 8PZ 0.00000 -4.06442 2.34659 0.00000 0.00000
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161 9PX 1.22662 0.00000 0.00000 0.00000 -0.64645
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162 9PY -0.70819 0.00000 0.00000 0.00000 -1.11968
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163 9PZ 0.00000 -2.26109 1.30544 0.00000 0.00000
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164 10D 0 -0.03111 0.00000 0.00000 0.00000 0.00000
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165 10D+1 0.00000 -0.01196 0.03122 -0.03005 0.00000
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166 10D-1 0.00000 0.03122 0.02410 -0.05205 0.00000
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167 10D+2 -0.00960 0.00000 0.00000 0.00000 0.05394
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168 10D-2 0.01662 0.00000 0.00000 0.00000 0.03114
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169 11D 0 0.25951 0.00000 0.00000 0.00000 0.00000
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170 11D+1 0.00000 0.20042 -0.26344 0.18071 0.00000
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171 11D-1 0.00000 -0.26344 -0.10378 0.31300 0.00000
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172 11D+2 -0.01196 0.00000 0.00000 0.00000 -0.33243
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173 11D-2 0.02072 0.00000 0.00000 0.00000 -0.19193
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174 12D 0 0.11955 0.00000 0.00000 0.00000 0.00000
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175 12D+1 0.00000 2.91140 -1.78115 -0.53007 0.00000
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176 12D-1 0.00000 -1.78115 0.85471 -0.91810 0.00000
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177 12D+2 -0.02370 0.00000 0.00000 0.00000 1.50640
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178 12D-2 0.04105 0.00000 0.00000 0.00000 0.86972
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179 13F 0 0.00000 -0.03785 0.02185 0.00000 0.00000
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180 13F+1 -0.02303 0.00000 0.00000 0.00000 0.00881
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181 13F-1 0.01330 0.00000 0.00000 0.00000 0.01526
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182 13F+2 0.00000 -0.00651 -0.00866 -0.08125 0.00000
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183 13F-2 0.00000 -0.00115 -0.00651 -0.04691 0.00000
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184 13F+3 0.00000 0.00000 0.00000 0.00000 -0.01346
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185 13F-3 -0.04132 0.00000 0.00000 0.00000 0.00000
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186 14F 0 0.00000 0.99629 -0.57521 0.00000 0.00000
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187 14F+1 0.15319 0.00000 0.00000 0.00000 -0.02703
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188 14F-1 -0.08844 0.00000 0.00000 0.00000 -0.04681
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189 14F+2 0.00000 -0.33658 0.37866 0.93156 0.00000
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190 14F-2 0.00000 0.76731 -0.33658 0.53783 0.00000
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191 14F+3 0.00000 0.00000 0.00000 0.00000 -0.24647
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192 14F-3 0.21797 0.00000 0.00000 0.00000 0.00000
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193 15G 0 0.00907 0.00000 0.00000 0.00000 0.00000
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194 15G+1 0.00000 -0.04743 0.02544 0.00474 0.00000
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195 15G-1 0.00000 0.02544 -0.01805 0.00821 0.00000
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196 15G+2 -0.00451 0.00000 0.00000 0.00000 -0.01040
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197 15G-2 0.00782 0.00000 0.00000 0.00000 -0.00600
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198 15G+3 0.00000 0.00000 0.00001 -0.02882 0.00000
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199 15G-3 0.00000 -0.04664 0.02693 0.00000 0.00000
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200 15G+4 0.00241 0.00000 0.00000 0.00000 0.03021
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201 15G-4 0.00418 0.00000 0.00000 0.00000 -0.01744
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202 4 H 1S 0.01329 0.00000 0.00000 0.00000 0.00000
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203 2S -0.38324 0.00000 0.00000 0.00000 0.00000
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204 3S -1.26062 0.00000 0.00000 0.00000 0.00000
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205 4S -3.78095 0.00000 0.00000 0.00000 0.00000
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206 5S 0.18417 0.00000 0.00000 0.00000 0.00000
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207 6PX -0.01959 0.00000 0.00000 0.00000 -0.01451
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208 6PY -0.01131 0.00000 0.00000 0.00000 0.02513
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209 6PZ 0.00000 0.01475 0.00852 0.00000 0.00000
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210 7PX 0.17406 0.00000 0.00000 0.00000 0.10783
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211 7PY 0.10049 0.00000 0.00000 0.00000 -0.18676
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212 7PZ 0.00000 -0.20979 -0.12112 0.00000 0.00000
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213 8PX -1.12008 0.00000 0.00000 0.00000 -0.98451
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214 8PY -0.64668 0.00000 0.00000 0.00000 1.70521
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215 8PZ 0.00000 4.06442 2.34659 0.00000 0.00000
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216 9PX -1.22662 0.00000 0.00000 0.00000 -0.64645
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217 9PY -0.70819 0.00000 0.00000 0.00000 1.11968
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218 9PZ 0.00000 2.26109 1.30544 0.00000 0.00000
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219 10D 0 -0.03111 0.00000 0.00000 0.00000 0.00000
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220 10D+1 0.00000 -0.01196 -0.03122 -0.03005 0.00000
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221 10D-1 0.00000 -0.03122 0.02410 0.05205 0.00000
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222 10D+2 -0.00960 0.00000 0.00000 0.00000 -0.05394
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223 10D-2 -0.01662 0.00000 0.00000 0.00000 0.03114
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224 11D 0 0.25951 0.00000 0.00000 0.00000 0.00000
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225 11D+1 0.00000 0.20042 0.26344 0.18071 0.00000
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226 11D-1 0.00000 0.26344 -0.10378 -0.31300 0.00000
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227 11D+2 -0.01196 0.00000 0.00000 0.00000 0.33243
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228 11D-2 -0.02072 0.00000 0.00000 0.00000 -0.19193
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229 12D 0 0.11955 0.00000 0.00000 0.00000 0.00000
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230 12D+1 0.00000 2.91140 1.78115 -0.53007 0.00000
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231 12D-1 0.00000 1.78115 0.85471 0.91810 0.00000
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232 12D+2 -0.02370 0.00000 0.00000 0.00000 -1.50640
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233 12D-2 -0.04105 0.00000 0.00000 0.00000 0.86972
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234 13F 0 0.00000 0.03785 0.02185 0.00000 0.00000
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235 13F+1 0.02303 0.00000 0.00000 0.00000 0.00881
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236 13F-1 0.01330 0.00000 0.00000 0.00000 -0.01526
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237 13F+2 0.00000 0.00651 -0.00866 0.08125 0.00000
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238 13F-2 0.00000 -0.00115 0.00651 -0.04691 0.00000
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239 13F+3 0.00000 0.00000 0.00000 0.00000 -0.01346
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240 13F-3 -0.04132 0.00000 0.00000 0.00000 0.00000
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241 14F 0 0.00000 -0.99629 -0.57521 0.00000 0.00000
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242 14F+1 -0.15319 0.00000 0.00000 0.00000 -0.02703
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243 14F-1 -0.08844 0.00000 0.00000 0.00000 0.04681
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244 14F+2 0.00000 0.33658 0.37866 -0.93156 0.00000
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245 14F-2 0.00000 0.76731 0.33658 0.53783 0.00000
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246 14F+3 0.00000 0.00000 0.00000 0.00000 -0.24647
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247 14F-3 0.21797 0.00000 0.00000 0.00000 0.00000
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248 15G 0 0.00907 0.00000 0.00000 0.00000 0.00000
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249 15G+1 0.00000 -0.04743 -0.02544 0.00474 0.00000
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250 15G-1 0.00000 -0.02544 -0.01805 -0.00821 0.00000
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251 15G+2 -0.00451 0.00000 0.00000 0.00000 0.01040
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252 15G-2 -0.00782 0.00000 0.00000 0.00000 -0.00600
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253 15G+3 0.00000 0.00000 -0.00001 -0.02882 0.00000
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254 15G-3 0.00000 0.04664 0.02693 0.00000 0.00000
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255 15G+4 0.00241 0.00000 0.00000 0.00000 -0.03021
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256 15G-4 -0.00418 0.00000 0.00000 0.00000 -0.01744
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|
101 102 103 104 105
|
|
(A2")--V (E')--V (E')--V (A1')--V (E')--V
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|
Eigenvalues -- 4.70414 4.72449 4.72449 4.85300 4.93264
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|
1 1 C 1S 0.00000 0.00000 0.00000 -0.05058 0.00000
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2 2S 0.00000 0.00000 0.00000 -0.11908 0.00000
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3 3S 0.00000 0.00000 0.00000 -1.66381 0.00000
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4 4S 0.00000 0.00000 0.00000 4.61018 0.00000
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5 5S 0.00000 0.00000 0.00000 17.48341 0.00000
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6 6S 0.00000 0.00000 0.00000 3.26182 0.00000
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7 7PX 0.00000 0.03206 0.00000 0.00000 0.00000
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8 7PY 0.00000 0.00000 0.03206 0.00000 0.03426
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9 7PZ -0.03217 0.00000 0.00000 0.00000 0.00000
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10 8PX 0.00000 -0.09169 0.00000 0.00000 0.00000
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11 8PY 0.00000 0.00000 -0.09169 0.00000 0.48474
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12 8PZ -1.19439 0.00000 0.00000 0.00000 0.00000
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13 9PX 0.00000 20.01127 0.00000 0.00000 0.00000
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14 9PY 0.00000 0.00000 20.01127 0.00000 -0.32964
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15 9PZ 9.43469 0.00000 0.00000 0.00000 0.00000
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16 10PX 0.00000 7.87906 0.00000 0.00000 0.00000
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17 10PY 0.00000 0.00000 7.87906 0.00000 -0.27940
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18 10PZ 2.96008 0.00000 0.00000 0.00000 0.00000
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19 11PX 0.00000 0.94138 0.00000 0.00000 0.00000
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|
20 11PY 0.00000 0.00000 0.94138 0.00000 0.52747
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|
21 11PZ -0.00180 0.00000 0.00000 0.00000 0.00000
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22 12D 0 0.00000 0.00000 0.00000 0.03875 0.00000
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23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 12D+2 0.00000 0.00000 0.10611 0.00000 0.00349
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26 12D-2 0.00000 0.10611 0.00000 0.00000 0.00000
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27 13D 0 0.00000 0.00000 0.00000 -0.05438 0.00000
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28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 13D+2 0.00000 0.00000 -1.30668 0.00000 0.08803
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31 13D-2 0.00000 -1.30668 0.00000 0.00000 0.00000
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32 14D 0 0.00000 0.00000 0.00000 -4.71855 0.00000
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33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
35 14D+2 0.00000 0.00000 -2.40099 0.00000 1.34397
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|
36 14D-2 0.00000 -2.40099 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 -1.13481 0.00000
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|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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40 15D+2 0.00000 0.00000 -0.71945 0.00000 2.18763
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|
41 15D-2 0.00000 -0.71945 0.00000 0.00000 0.00000
|
|
42 16F 0 0.21951 0.00000 0.00000 0.00000 0.00000
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|
43 16F+1 0.00000 0.04547 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.04547 0.00000 0.04022
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 -0.00948 0.00000
|
|
49 17F 0 -2.54191 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 -1.45854 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 -1.45854 0.00000 -0.40936
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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70 19G+4 0.00000 0.00000 0.11064 0.00000 0.12246
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71 19G-4 0.00000 -0.11064 0.00000 0.00000 0.00000
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72 20G 0 0.00000 0.00000 0.00000 1.47121 0.00000
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73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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76 20G-2 0.00000 -0.61498 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 -1.91154 0.00000 0.00000 0.00000 0.00000
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79 20G+4 0.00000 0.00000 1.18430 0.00000 -1.83646
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80 20G-4 0.00000 -1.18430 0.00000 0.00000 0.00000
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81 21H 0 0.12202 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 -0.02869 0.00000 0.00000 0.00000
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83 21H-1 0.00000 0.00000 -0.02869 0.00000 0.08519
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.09188 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.15412 0.00000 0.00000 0.00000
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91 21H-5 0.00000 0.00000 -0.15412 0.00000 -0.06650
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92 2 H 1S 0.00000 0.00000 -0.06768 0.01324 -0.03481
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93 2S 0.00000 0.00000 2.25749 -0.24592 1.02066
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94 3S 0.00000 0.00000 -14.34203 -5.63951 0.45306
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102 7PZ 0.24253 0.00000 0.00000 0.00000 0.00000
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105 8PZ -3.20825 0.00000 0.00000 0.00000 0.00000
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108 9PZ -1.89628 0.00000 0.00000 0.00000 0.00000
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115 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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116 11D-1 0.08611 0.00000 0.00000 0.00000 0.00000
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117 11D+2 0.00000 0.00000 0.26651 0.52870 0.23045
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118 11D-2 0.00000 0.67030 0.00000 0.00000 0.00000
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119 12D 0 0.00000 0.00000 1.69576 1.21868 1.34330
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120 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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121 12D-1 2.80484 0.00000 0.00000 0.00000 0.00000
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122 12D+2 0.00000 0.00000 3.68680 0.59988 -0.68858
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123 12D-2 0.00000 1.73906 0.00000 0.00000 0.00000
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124 13F 0 0.00493 0.00000 0.00000 0.00000 0.00000
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125 13F+1 0.00000 -0.03230 0.00000 0.00000 0.00000
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126 13F-1 0.00000 0.00000 -0.02656 0.06431 0.07040
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127 13F+2 -0.03938 0.00000 0.00000 0.00000 0.00000
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128 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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129 13F+3 0.00000 -0.00423 0.00000 0.00000 0.00000
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130 13F-3 0.00000 0.00000 0.06052 -0.00132 -0.08076
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131 14F 0 0.46357 0.00000 0.00000 0.00000 0.00000
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132 14F+1 0.00000 0.45332 0.00000 0.00000 0.00000
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133 14F-1 0.00000 0.00000 -0.18240 -0.99175 -0.95409
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134 14F+2 1.01897 0.00000 0.00000 0.00000 0.00000
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135 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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136 14F+3 0.00000 0.78459 0.00000 0.00000 0.00000
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137 14F-3 0.00000 0.00000 -1.18577 -0.26290 0.90902
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138 15G 0 0.00000 0.00000 -0.02153 -0.01697 -0.02367
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139 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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140 15G-1 -0.04098 0.00000 0.00000 0.00000 0.00000
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141 15G+2 0.00000 0.00000 -0.03070 -0.02747 -0.02046
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142 15G-2 0.00000 -0.00711 0.00000 0.00000 0.00000
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143 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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144 15G-3 -0.04027 0.00000 0.00000 0.00000 0.00000
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145 15G+4 0.00000 0.00000 -0.03414 -0.00837 0.02941
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146 15G-4 0.00000 -0.03744 0.00000 0.00000 0.00000
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147 3 H 1S 0.00000 -0.05862 0.03384 0.01324 0.01741
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148 2S 0.00000 1.95504 -1.12874 -0.24592 -0.51033
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|
149 3S 0.00000 -12.42057 7.17102 -5.63951 -0.22653
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|
150 4S 0.00000 -9.38356 5.41760 -3.68107 -0.62550
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|
151 5S 0.00000 -0.43660 0.25207 -0.07970 0.36106
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152 6PX 0.00000 0.05071 -0.01785 0.00377 0.01417
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153 6PY 0.00000 -0.01785 0.03010 -0.00218 0.02711
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154 6PZ -0.02349 0.00000 0.00000 0.00000 0.00000
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155 7PX 0.00000 -0.50077 0.26633 -0.12123 -0.09466
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156 7PY 0.00000 0.26633 -0.19324 0.06999 -0.24838
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157 7PZ 0.24253 0.00000 0.00000 0.00000 0.00000
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158 8PX 0.00000 5.61021 -4.48140 2.80930 0.50645
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159 8PY 0.00000 -4.48140 0.43554 -1.62195 0.69554
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160 8PZ -3.20825 0.00000 0.00000 0.00000 0.00000
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161 9PX 0.00000 4.85962 -3.67307 1.62852 -0.99735
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162 9PY 0.00000 -3.67307 0.61833 -0.94022 -1.54876
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163 9PZ -1.89628 0.00000 0.00000 0.00000 0.00000
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164 10D 0 0.00000 -0.01420 0.00820 -0.00239 -0.02416
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165 10D+1 0.00083 0.00000 0.00000 0.00000 0.00000
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166 10D-1 -0.00048 0.00000 0.00000 0.00000 0.00000
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167 10D+2 0.00000 -0.01283 -0.07264 0.03015 0.03243
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168 10D-2 0.00000 -0.05782 -0.01283 -0.05222 0.04439
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169 11D 0 0.00000 0.05938 -0.03429 0.09787 0.17571
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170 11D+1 0.07458 0.00000 0.00000 0.00000 0.00000
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171 11D-1 -0.04306 0.00000 0.00000 0.00000 0.00000
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172 11D+2 0.00000 0.17485 0.56935 -0.26435 -0.35434
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173 11D-2 0.00000 0.36745 0.17485 0.45787 -0.33763
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174 12D 0 0.00000 1.46857 -0.84788 1.21868 -0.67165
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175 12D+1 2.42906 0.00000 0.00000 0.00000 0.00000
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176 12D-1 -1.40242 0.00000 0.00000 0.00000 0.00000
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177 12D+2 0.00000 -0.84339 2.22600 -0.29994 0.49867
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178 12D-2 0.00000 3.19987 -0.84339 0.51951 0.68546
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179 13F 0 0.00493 0.00000 0.00000 0.00000 0.00000
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180 13F+1 0.00000 -0.02799 -0.00249 0.05569 -0.04808
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181 13F-1 0.00000 -0.00249 -0.03087 -0.03215 -0.01288
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182 13F+2 0.01969 0.00000 0.00000 0.00000 0.00000
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183 13F-2 -0.03411 0.00000 0.00000 0.00000 0.00000
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184 13F+3 0.00000 0.00212 0.00366 0.00000 0.04659
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185 13F-3 0.00000 0.05241 -0.03026 -0.00132 0.04038
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186 14F 0 0.46357 0.00000 0.00000 0.00000 0.00000
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187 14F+1 0.00000 -0.02347 0.27528 -0.85888 0.54772
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188 14F-1 0.00000 0.27528 0.29439 0.49587 -0.00542
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189 14F+2 -0.50948 0.00000 0.00000 0.00000 0.00000
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190 14F-2 0.88245 0.00000 0.00000 0.00000 0.00000
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191 14F+3 0.00000 -0.39229 -0.67947 0.00000 -0.27725
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|
192 14F-3 0.00000 -1.02691 0.59289 -0.26290 -0.45451
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193 15G 0 0.00000 -0.01865 0.01076 -0.01697 0.01183
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194 15G+1 -0.03549 0.00000 0.00000 0.00000 0.00000
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195 15G-1 0.02049 0.00000 0.00000 0.00000 0.00000
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196 15G+2 0.00000 0.01022 -0.01301 0.01374 -0.01438
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197 15G-2 0.00000 -0.02481 0.01022 -0.02379 0.00351
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198 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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199 15G-3 -0.04027 0.00000 0.00000 0.00000 0.00000
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200 15G+4 0.00000 0.03099 0.01954 0.00418 0.02120
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|
201 15G-4 0.00000 0.01625 -0.03099 0.00725 0.00475
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|
202 4 H 1S 0.00000 0.05862 0.03384 0.01324 0.01741
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|
203 2S 0.00000 -1.95504 -1.12874 -0.24592 -0.51033
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|
204 3S 0.00000 12.42057 7.17102 -5.63951 -0.22653
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|
205 4S 0.00000 9.38356 5.41760 -3.68107 -0.62550
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|
206 5S 0.00000 0.43660 0.25207 -0.07970 0.36106
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|
207 6PX 0.00000 0.05071 0.01785 -0.00377 -0.01417
|
|
208 6PY 0.00000 0.01785 0.03010 -0.00218 0.02711
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|
209 6PZ -0.02349 0.00000 0.00000 0.00000 0.00000
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|
210 7PX 0.00000 -0.50077 -0.26633 0.12123 0.09466
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211 7PY 0.00000 -0.26633 -0.19324 0.06999 -0.24838
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|
212 7PZ 0.24253 0.00000 0.00000 0.00000 0.00000
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213 8PX 0.00000 5.61021 4.48140 -2.80930 -0.50645
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214 8PY 0.00000 4.48140 0.43554 -1.62195 0.69554
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|
215 8PZ -3.20825 0.00000 0.00000 0.00000 0.00000
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|
216 9PX 0.00000 4.85962 3.67307 -1.62852 0.99735
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217 9PY 0.00000 3.67307 0.61833 -0.94022 -1.54876
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|
218 9PZ -1.89628 0.00000 0.00000 0.00000 0.00000
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219 10D 0 0.00000 0.01420 0.00820 -0.00239 -0.02416
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220 10D+1 -0.00083 0.00000 0.00000 0.00000 0.00000
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221 10D-1 -0.00048 0.00000 0.00000 0.00000 0.00000
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222 10D+2 0.00000 0.01283 -0.07264 0.03015 0.03243
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223 10D-2 0.00000 -0.05782 0.01283 0.05222 -0.04439
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224 11D 0 0.00000 -0.05938 -0.03429 0.09787 0.17571
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225 11D+1 -0.07458 0.00000 0.00000 0.00000 0.00000
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226 11D-1 -0.04306 0.00000 0.00000 0.00000 0.00000
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227 11D+2 0.00000 -0.17485 0.56935 -0.26435 -0.35434
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|
228 11D-2 0.00000 0.36745 -0.17485 -0.45787 0.33763
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229 12D 0 0.00000 -1.46857 -0.84788 1.21868 -0.67165
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230 12D+1 -2.42906 0.00000 0.00000 0.00000 0.00000
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231 12D-1 -1.40242 0.00000 0.00000 0.00000 0.00000
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232 12D+2 0.00000 0.84339 2.22600 -0.29994 0.49867
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233 12D-2 0.00000 3.19987 0.84339 -0.51951 -0.68546
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|
234 13F 0 0.00493 0.00000 0.00000 0.00000 0.00000
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235 13F+1 0.00000 -0.02799 0.00249 -0.05569 0.04808
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236 13F-1 0.00000 0.00249 -0.03087 -0.03215 -0.01288
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237 13F+2 0.01969 0.00000 0.00000 0.00000 0.00000
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238 13F-2 0.03411 0.00000 0.00000 0.00000 0.00000
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239 13F+3 0.00000 0.00212 -0.00366 0.00000 -0.04659
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240 13F-3 0.00000 -0.05241 -0.03026 -0.00132 0.04038
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241 14F 0 0.46357 0.00000 0.00000 0.00000 0.00000
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242 14F+1 0.00000 -0.02347 -0.27528 0.85888 -0.54772
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|
243 14F-1 0.00000 -0.27528 0.29439 0.49587 -0.00542
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244 14F+2 -0.50948 0.00000 0.00000 0.00000 0.00000
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245 14F-2 -0.88245 0.00000 0.00000 0.00000 0.00000
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246 14F+3 0.00000 -0.39229 0.67947 0.00000 0.27725
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247 14F-3 0.00000 1.02691 0.59289 -0.26290 -0.45451
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248 15G 0 0.00000 0.01865 0.01076 -0.01697 0.01183
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249 15G+1 0.03549 0.00000 0.00000 0.00000 0.00000
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250 15G-1 0.02049 0.00000 0.00000 0.00000 0.00000
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251 15G+2 0.00000 -0.01022 -0.01301 0.01374 -0.01438
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252 15G-2 0.00000 -0.02481 -0.01022 0.02379 -0.00351
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253 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
254 15G-3 -0.04027 0.00000 0.00000 0.00000 0.00000
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255 15G+4 0.00000 -0.03099 0.01954 0.00418 0.02120
|
|
256 15G-4 0.00000 0.01625 0.03099 -0.00725 -0.00475
|
|
106 107 108 109 110
|
|
(E')--V (A2")--V (A1')--V (E')--V (E')--V
|
|
Eigenvalues -- 4.93264 4.96116 5.14742 5.20317 5.20317
|
|
1 1 C 1S 0.00000 0.00000 0.01385 0.00000 0.00000
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|
2 2S 0.00000 0.00000 -0.20996 0.00000 0.00000
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|
3 3S 0.00000 0.00000 -1.61111 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 11.01814 0.00000 0.00000
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|
5 5S 0.00000 0.00000 -5.67010 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.23961 0.00000 0.00000
|
|
7 7PX 0.03426 0.00000 0.00000 0.04548 0.00000
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|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.04548
|
|
9 7PZ 0.00000 0.13306 0.00000 0.00000 0.00000
|
|
10 8PX 0.48474 0.00000 0.00000 -0.78251 0.00000
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|
11 8PY 0.00000 0.00000 0.00000 0.00000 -0.78251
|
|
12 8PZ 0.00000 0.34808 0.00000 0.00000 0.00000
|
|
13 9PX -0.32964 0.00000 0.00000 10.10334 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 10.10334
|
|
15 9PZ 0.00000 2.01091 0.00000 0.00000 0.00000
|
|
16 10PX -0.27940 0.00000 0.00000 3.84050 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 3.84050
|
|
18 10PZ 0.00000 -0.28383 0.00000 0.00000 0.00000
|
|
19 11PX 0.52747 0.00000 0.00000 0.11991 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.11991
|
|
21 11PZ 0.00000 0.31004 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.07293 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 -0.05208
|
|
26 12D-2 0.00349 0.00000 0.00000 -0.05208 0.00000
|
|
27 13D 0 0.00000 0.00000 -1.20603 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.78811
|
|
31 13D-2 0.08803 0.00000 0.00000 0.78811 0.00000
|
|
32 14D 0 0.00000 0.00000 2.44718 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 -1.48655
|
|
36 14D-2 1.34397 0.00000 0.00000 -1.48655 0.00000
|
|
37 15D 0 0.00000 0.00000 0.89416 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.61827
|
|
41 15D-2 2.18763 0.00000 0.00000 0.61827 0.00000
|
|
42 16F 0 0.00000 0.02183 0.00000 0.00000 0.00000
|
|
43 16F+1 0.04022 0.00000 0.00000 0.04097 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.04097
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 -0.19301 0.00000 0.00000
|
|
49 17F 0 0.00000 -0.51793 0.00000 0.00000 0.00000
|
|
50 17F+1 -0.40936 0.00000 0.00000 -0.69589 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 -0.69589
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.62971 0.00000 0.00000
|
|
56 18F 0 0.00000 0.40787 0.00000 0.00000 0.00000
|
|
57 18F+1 -0.49780 0.00000 0.00000 -0.82970 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 -0.82970
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 -0.00258 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 -0.03634 0.00000 0.00000
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64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 19G+2 0.00000 0.00000 0.00000 0.00000 -0.02075
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67 19G-2 0.01571 0.00000 0.00000 -0.02075 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 19G-3 0.00000 -0.14998 0.00000 0.00000 0.00000
|
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70 19G+4 0.00000 0.00000 0.00000 0.00000 0.04803
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71 19G-4 -0.12246 0.00000 0.00000 -0.04803 0.00000
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72 20G 0 0.00000 0.00000 -0.28421 0.00000 0.00000
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73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 20G+2 0.00000 0.00000 0.00000 0.00000 0.42830
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76 20G-2 0.20356 0.00000 0.00000 0.42830 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 0.97746 0.00000 0.00000 0.00000
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79 20G+4 0.00000 0.00000 0.00000 0.00000 1.49974
|
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80 20G-4 1.83646 0.00000 0.00000 -1.49974 0.00000
|
|
81 21H 0 0.00000 0.00438 0.00000 0.00000 0.00000
|
|
82 21H+1 0.08519 0.00000 0.00000 0.02751 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.02751
|
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 -0.12267 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.06650 0.00000 0.00000 -0.13086 0.00000
|
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91 21H-5 0.00000 0.00000 0.00000 0.00000 0.13086
|
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92 2 H 1S 0.00000 0.00000 -0.04770 0.00000 0.03502
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93 2S 0.00000 0.00000 0.80461 0.00000 -0.98550
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94 3S 0.00000 0.00000 0.63421 0.00000 -5.73832
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95 4S 0.00000 0.00000 -0.24861 0.00000 -1.59156
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96 5S 0.00000 0.00000 -0.13652 0.00000 -0.13784
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97 6PX 0.03530 0.00000 0.00000 -0.02329 0.00000
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98 6PY 0.00000 0.00000 0.03815 0.00000 -0.05123
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99 6PZ 0.00000 0.04882 0.00000 0.00000 0.00000
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100 7PX -0.30303 0.00000 0.00000 0.17938 0.00000
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101 7PY 0.00000 0.00000 -0.33966 0.00000 0.38442
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102 7PZ 0.00000 -0.34098 0.00000 0.00000 0.00000
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103 8PX 0.98794 0.00000 0.00000 -1.69283 0.00000
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104 8PY 0.00000 0.00000 0.54600 0.00000 2.73457
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105 8PZ 0.00000 0.46324 0.00000 0.00000 0.00000
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106 9PX -2.12458 0.00000 0.00000 -2.07295 0.00000
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107 9PY 0.00000 0.00000 1.10125 0.00000 0.87082
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108 9PZ 0.00000 -0.60974 0.00000 0.00000 0.00000
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109 10D 0 0.00000 0.00000 -0.07264 0.00000 0.03514
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110 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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111 10D-1 0.00000 0.00009 0.00000 0.00000 0.00000
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112 10D+2 0.00000 0.00000 0.05807 0.00000 -0.07810
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113 10D-2 0.05806 0.00000 0.00000 0.02011 0.00000
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114 11D 0 0.00000 0.00000 0.28440 0.00000 -0.03687
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115 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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116 11D-1 0.00000 -0.08559 0.00000 0.00000 0.00000
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117 11D+2 0.00000 0.00000 -0.66968 0.00000 0.83498
|
|
118 11D-2 -0.54927 0.00000 0.00000 -0.24099 0.00000
|
|
119 12D 0 0.00000 0.00000 0.26383 0.00000 0.08911
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|
120 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
121 12D-1 0.00000 0.75934 0.00000 0.00000 0.00000
|
|
122 12D+2 0.00000 0.00000 2.08405 0.00000 0.30715
|
|
123 12D-2 0.89443 0.00000 0.00000 2.33489 0.00000
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|
124 13F 0 0.00000 -0.07451 0.00000 0.00000 0.00000
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|
125 13F+1 -0.04064 0.00000 0.00000 -0.00103 0.00000
|
|
126 13F-1 0.00000 0.00000 0.02785 0.00000 -0.01810
|
|
127 13F+2 0.00000 -0.04868 0.00000 0.00000 0.00000
|
|
128 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
129 13F+3 -0.05380 0.00000 0.00000 -0.12007 0.00000
|
|
130 13F-3 0.00000 0.00000 0.07840 0.00000 0.03533
|
|
131 14F 0 0.00000 0.68216 0.00000 0.00000 0.00000
|
|
132 14F+1 0.31081 0.00000 0.00000 0.07530 0.00000
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|
133 14F-1 0.00000 0.00000 -0.36866 0.00000 0.18373
|
|
134 14F+2 0.00000 0.48595 0.00000 0.00000 0.00000
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|
135 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 14F+3 0.32014 0.00000 0.00000 1.31701 0.00000
|
|
137 14F-3 0.00000 0.00000 -0.95379 0.00000 -0.64823
|
|
138 15G 0 0.00000 0.00000 -0.00781 0.00000 0.00668
|
|
139 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
140 15G-1 0.00000 -0.01695 0.00000 0.00000 0.00000
|
|
141 15G+2 0.00000 0.00000 -0.02021 0.00000 0.01075
|
|
142 15G-2 -0.01235 0.00000 0.00000 -0.01044 0.00000
|
|
143 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 15G-3 0.00000 -0.01219 0.00000 0.00000 0.00000
|
|
145 15G+4 0.00000 0.00000 -0.03643 0.00000 -0.00909
|
|
146 15G-4 -0.01846 0.00000 0.00000 -0.01086 0.00000
|
|
147 3 H 1S -0.03015 0.00000 -0.04770 0.03033 -0.01751
|
|
148 2S 0.88392 0.00000 0.80461 -0.85347 0.49275
|
|
149 3S 0.39237 0.00000 0.63421 -4.96953 2.86916
|
|
150 4S 1.08340 0.00000 -0.24861 -1.37833 0.79578
|
|
151 5S -0.62537 0.00000 -0.13652 -0.11937 0.06892
|
|
152 6PX 0.01075 0.00000 0.03304 -0.04425 0.01210
|
|
153 6PY 0.01417 0.00000 -0.01907 0.01210 -0.03028
|
|
154 6PZ 0.00000 0.04882 0.00000 0.00000 0.00000
|
|
155 7PX -0.13908 0.00000 -0.29415 0.33316 -0.08878
|
|
156 7PY -0.09466 0.00000 0.16983 -0.08878 0.23064
|
|
157 7PZ 0.00000 -0.34098 0.00000 0.00000 0.00000
|
|
158 8PX 0.11075 0.00000 0.47285 1.62772 -1.91712
|
|
159 8PY 0.50645 0.00000 -0.27300 -1.91712 -0.58598
|
|
160 8PZ 0.00000 0.46324 0.00000 0.00000 0.00000
|
|
161 9PX -0.39712 0.00000 0.95371 0.13488 -1.27469
|
|
162 9PY -0.99735 0.00000 -0.55063 -1.27469 -1.33700
|
|
163 9PZ 0.00000 -0.60974 0.00000 0.00000 0.00000
|
|
164 10D 0 0.04184 0.00000 -0.07264 0.03043 -0.01757
|
|
165 10D+1 0.00000 0.00007 0.00000 0.00000 0.00000
|
|
166 10D-1 0.00000 -0.00004 0.00000 0.00000 0.00000
|
|
167 10D+2 0.04439 0.00000 -0.02904 0.04253 -0.00444
|
|
168 10D-2 -0.01883 0.00000 0.05029 -0.05355 0.04253
|
|
169 11D 0 -0.30434 0.00000 0.28440 -0.03193 0.01843
|
|
170 11D+1 0.00000 -0.07412 0.00000 0.00000 0.00000
|
|
171 11D-1 0.00000 0.04279 0.00000 0.00000 0.00000
|
|
172 11D+2 -0.33763 0.00000 0.33484 -0.46591 0.02800
|
|
173 11D-2 0.03552 0.00000 -0.57996 0.56598 -0.46591
|
|
174 12D 0 1.16333 0.00000 0.26383 0.07717 -0.04456
|
|
175 12D+1 0.00000 0.65761 0.00000 0.00000 0.00000
|
|
176 12D-1 0.00000 -0.37967 0.00000 0.00000 0.00000
|
|
177 12D+2 0.68546 0.00000 -1.04202 0.87803 1.82795
|
|
178 12D-2 -0.29283 0.00000 1.80484 0.81409 0.87803
|
|
179 13F 0 0.00000 -0.07451 0.00000 0.00000 0.00000
|
|
180 13F+1 0.04264 0.00000 0.02412 -0.01383 0.00739
|
|
181 13F-1 -0.04808 0.00000 -0.01392 0.00739 -0.00530
|
|
182 13F+2 0.00000 0.02434 0.00000 0.00000 0.00000
|
|
183 13F-2 0.00000 -0.04216 0.00000 0.00000 0.00000
|
|
184 13F+3 0.02690 0.00000 0.00000 0.06004 0.10399
|
|
185 13F-3 -0.06994 0.00000 0.07840 0.03060 -0.01767
|
|
186 14F 0 0.00000 0.68216 0.00000 0.00000 0.00000
|
|
187 14F+1 -0.63787 0.00000 -0.31927 0.15662 -0.04695
|
|
188 14F-1 0.54772 0.00000 0.18433 -0.04695 0.10240
|
|
189 14F+2 0.00000 -0.24297 0.00000 0.00000 0.00000
|
|
190 14F-2 0.00000 0.42084 0.00000 0.00000 0.00000
|
|
191 14F+3 -0.16007 0.00000 0.00000 -0.65851 -1.14056
|
|
192 14F-3 0.78724 0.00000 -0.95379 -0.56139 0.32412
|
|
193 15G 0 -0.02050 0.00000 -0.00781 0.00579 -0.00334
|
|
194 15G+1 0.00000 -0.01468 0.00000 0.00000 0.00000
|
|
195 15G-1 0.00000 0.00847 0.00000 0.00000 0.00000
|
|
196 15G+2 0.00351 0.00000 0.01010 -0.00918 -0.00514
|
|
197 15G-2 -0.01844 0.00000 -0.01750 0.00545 -0.00918
|
|
198 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
199 15G-3 0.00000 -0.01219 0.00000 0.00000 0.00000
|
|
200 15G+4 -0.00475 0.00000 0.01821 0.00864 0.00587
|
|
201 15G-4 -0.02667 0.00000 0.03155 0.00410 -0.00864
|
|
202 4 H 1S 0.03015 0.00000 -0.04770 -0.03033 -0.01751
|
|
203 2S -0.88392 0.00000 0.80461 0.85347 0.49275
|
|
204 3S -0.39237 0.00000 0.63421 4.96953 2.86916
|
|
205 4S -1.08340 0.00000 -0.24861 1.37833 0.79578
|
|
206 5S 0.62537 0.00000 -0.13652 0.11937 0.06892
|
|
207 6PX 0.01075 0.00000 -0.03304 -0.04425 -0.01210
|
|
208 6PY -0.01417 0.00000 -0.01907 -0.01210 -0.03028
|
|
209 6PZ 0.00000 0.04882 0.00000 0.00000 0.00000
|
|
210 7PX -0.13908 0.00000 0.29415 0.33316 0.08878
|
|
211 7PY 0.09466 0.00000 0.16983 0.08878 0.23064
|
|
212 7PZ 0.00000 -0.34098 0.00000 0.00000 0.00000
|
|
213 8PX 0.11075 0.00000 -0.47285 1.62772 1.91712
|
|
214 8PY -0.50645 0.00000 -0.27300 1.91712 -0.58598
|
|
215 8PZ 0.00000 0.46324 0.00000 0.00000 0.00000
|
|
216 9PX -0.39712 0.00000 -0.95371 0.13488 1.27469
|
|
217 9PY 0.99735 0.00000 -0.55063 1.27469 -1.33700
|
|
218 9PZ 0.00000 -0.60974 0.00000 0.00000 0.00000
|
|
219 10D 0 -0.04184 0.00000 -0.07264 -0.03043 -0.01757
|
|
220 10D+1 0.00000 -0.00007 0.00000 0.00000 0.00000
|
|
221 10D-1 0.00000 -0.00004 0.00000 0.00000 0.00000
|
|
222 10D+2 -0.04439 0.00000 -0.02904 -0.04253 -0.00444
|
|
223 10D-2 -0.01883 0.00000 -0.05029 -0.05355 -0.04253
|
|
224 11D 0 0.30434 0.00000 0.28440 0.03193 0.01843
|
|
225 11D+1 0.00000 0.07412 0.00000 0.00000 0.00000
|
|
226 11D-1 0.00000 0.04279 0.00000 0.00000 0.00000
|
|
227 11D+2 0.33763 0.00000 0.33484 0.46591 0.02800
|
|
228 11D-2 0.03552 0.00000 0.57996 0.56598 0.46591
|
|
229 12D 0 -1.16333 0.00000 0.26383 -0.07717 -0.04456
|
|
230 12D+1 0.00000 -0.65761 0.00000 0.00000 0.00000
|
|
231 12D-1 0.00000 -0.37967 0.00000 0.00000 0.00000
|
|
232 12D+2 -0.68546 0.00000 -1.04202 -0.87803 1.82795
|
|
233 12D-2 -0.29283 0.00000 -1.80484 0.81409 -0.87803
|
|
234 13F 0 0.00000 -0.07451 0.00000 0.00000 0.00000
|
|
235 13F+1 0.04264 0.00000 -0.02412 -0.01383 -0.00739
|
|
236 13F-1 0.04808 0.00000 -0.01392 -0.00739 -0.00530
|
|
237 13F+2 0.00000 0.02434 0.00000 0.00000 0.00000
|
|
238 13F-2 0.00000 0.04216 0.00000 0.00000 0.00000
|
|
239 13F+3 0.02690 0.00000 0.00000 0.06004 -0.10399
|
|
240 13F-3 0.06994 0.00000 0.07840 -0.03060 -0.01767
|
|
241 14F 0 0.00000 0.68216 0.00000 0.00000 0.00000
|
|
242 14F+1 -0.63787 0.00000 0.31927 0.15662 0.04695
|
|
243 14F-1 -0.54772 0.00000 0.18433 0.04695 0.10240
|
|
244 14F+2 0.00000 -0.24297 0.00000 0.00000 0.00000
|
|
245 14F-2 0.00000 -0.42084 0.00000 0.00000 0.00000
|
|
246 14F+3 -0.16007 0.00000 0.00000 -0.65851 1.14056
|
|
247 14F-3 -0.78724 0.00000 -0.95379 0.56139 0.32412
|
|
248 15G 0 0.02050 0.00000 -0.00781 -0.00579 -0.00334
|
|
249 15G+1 0.00000 0.01468 0.00000 0.00000 0.00000
|
|
250 15G-1 0.00000 0.00847 0.00000 0.00000 0.00000
|
|
251 15G+2 -0.00351 0.00000 0.01010 0.00918 -0.00514
|
|
252 15G-2 -0.01844 0.00000 0.01750 0.00545 0.00918
|
|
253 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-3 0.00000 -0.01219 0.00000 0.00000 0.00000
|
|
255 15G+4 0.00475 0.00000 0.01821 -0.00864 0.00587
|
|
256 15G-4 -0.02667 0.00000 -0.03155 0.00410 0.00864
|
|
111 112 113 114 115
|
|
(E")--V (E")--V (A2')--V (E')--V (E')--V
|
|
Eigenvalues -- 5.23736 5.23736 5.26724 5.31136 5.31136
|
|
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 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 -0.04906 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 -0.04906
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 1.15075 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 1.15075
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 3.78184 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 3.78184
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 1.79524 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 1.79524
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.03792 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.03792
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.04904 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.04904 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.04452
|
|
26 12D-2 0.00000 0.00000 0.00000 0.04452 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 -0.74449 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 -0.74449 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 -0.74848
|
|
31 13D-2 0.00000 0.00000 0.00000 -0.74848 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 2.54365 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 2.54365 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.45007
|
|
36 14D-2 0.00000 0.00000 0.00000 0.45007 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.35751 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.35751 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.35516
|
|
41 15D-2 0.00000 0.00000 0.00000 0.35516 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.05603 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.05603
|
|
45 16F+2 0.00000 0.00290 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00290 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 -0.27471 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 -1.15035 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 -1.15035
|
|
52 17F+2 0.00000 -0.10788 0.00000 0.00000 0.00000
|
|
53 17F-2 -0.10788 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 3.67696 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 -0.35517 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 -0.35517
|
|
59 18F+2 0.00000 0.76917 0.00000 0.00000 0.00000
|
|
60 18F-2 0.76917 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 -1.45707 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.01367 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.01367 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 -0.09066
|
|
67 19G-2 0.00000 0.00000 0.00000 -0.09066 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 -0.02968
|
|
71 19G-4 0.00000 0.00000 0.00000 0.02968 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 -0.76890 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 -0.76890 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 1.04219
|
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76 20G-2 0.00000 0.00000 0.00000 1.04219 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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79 20G+4 0.00000 0.00000 0.00000 0.00000 0.59215
|
|
80 20G-4 0.00000 0.00000 0.00000 -0.59215 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.01117 0.00000
|
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83 21H-1 0.00000 0.00000 0.00000 0.00000 0.01117
|
|
84 21H+2 0.00000 -0.00554 0.00000 0.00000 0.00000
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|
85 21H-2 -0.00554 0.00000 0.00000 0.00000 0.00000
|
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86 21H+3 0.00000 0.00000 -0.18108 0.00000 0.00000
|
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.16988 0.00000 0.00000 0.00000
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89 21H-4 -0.16988 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.13106 0.00000
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91 21H-5 0.00000 0.00000 0.00000 0.00000 -0.13106
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92 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00646
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93 2S 0.00000 0.00000 0.00000 0.00000 -0.39932
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94 3S 0.00000 0.00000 0.00000 0.00000 -1.76251
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95 4S 0.00000 0.00000 0.00000 0.00000 -3.40415
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96 5S 0.00000 0.00000 0.00000 0.00000 0.19078
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97 6PX 0.00000 0.00000 -0.00959 -0.03329 0.00000
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98 6PY 0.00000 0.00000 0.00000 0.00000 0.03330
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99 6PZ 0.00000 -0.03056 0.00000 0.00000 0.00000
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100 7PX 0.00000 0.00000 -0.06523 0.27352 0.00000
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101 7PY 0.00000 0.00000 0.00000 0.00000 -0.30900
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102 7PZ 0.00000 0.25644 0.00000 0.00000 0.00000
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103 8PX 0.00000 0.00000 0.99793 -0.92517 0.00000
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104 8PY 0.00000 0.00000 0.00000 0.00000 1.94124
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105 8PZ 0.00000 -1.10278 0.00000 0.00000 0.00000
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106 9PX 0.00000 0.00000 0.75817 -0.45458 0.00000
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107 9PY 0.00000 0.00000 0.00000 0.00000 2.29751
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108 9PZ 0.00000 -0.17964 0.00000 0.00000 0.00000
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109 10D 0 0.00000 0.00000 0.00000 0.00000 -0.02973
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110 10D+1 -0.17174 0.00000 0.00000 0.00000 0.00000
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111 10D-1 0.00000 -0.03125 0.00000 0.00000 0.00000
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112 10D+2 0.00000 0.00000 0.00000 0.00000 0.01574
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|
113 10D-2 0.00000 0.00000 0.03838 0.00217 0.00000
|
|
114 11D 0 0.00000 0.00000 0.00000 0.00000 0.11721
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|
115 11D+1 1.10014 0.00000 0.00000 0.00000 0.00000
|
|
116 11D-1 0.00000 0.31378 0.00000 0.00000 0.00000
|
|
117 11D+2 0.00000 0.00000 0.00000 0.00000 -0.17856
|
|
118 11D-2 0.00000 0.00000 -0.30734 0.05250 0.00000
|
|
119 12D 0 0.00000 0.00000 0.00000 0.00000 1.45563
|
|
120 12D+1 -1.72339 0.00000 0.00000 0.00000 0.00000
|
|
121 12D-1 0.00000 0.38634 0.00000 0.00000 0.00000
|
|
122 12D+2 0.00000 0.00000 0.00000 0.00000 1.43059
|
|
123 12D-2 0.00000 0.00000 -2.13144 0.48799 0.00000
|
|
124 13F 0 0.00000 0.01513 0.00000 0.00000 0.00000
|
|
125 13F+1 0.00000 0.00000 0.03711 0.04440 0.00000
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|
126 13F-1 0.00000 0.00000 0.00000 0.00000 0.11023
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|
127 13F+2 0.00000 0.05585 0.00000 0.00000 0.00000
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|
128 13F-2 -0.07109 0.00000 0.00000 0.00000 0.00000
|
|
129 13F+3 0.00000 0.00000 0.05793 0.02162 0.00000
|
|
130 13F-3 0.00000 0.00000 0.00000 0.00000 0.03833
|
|
131 14F 0 0.00000 0.08104 0.00000 0.00000 0.00000
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|
132 14F+1 0.00000 0.00000 -0.66371 -0.36041 0.00000
|
|
133 14F-1 0.00000 0.00000 0.00000 0.00000 -1.30455
|
|
134 14F+2 0.00000 -0.21715 0.00000 0.00000 0.00000
|
|
135 14F-2 0.93740 0.00000 0.00000 0.00000 0.00000
|
|
136 14F+3 0.00000 0.00000 -1.58158 0.13531 0.00000
|
|
137 14F-3 0.00000 0.00000 0.00000 0.00000 -0.45388
|
|
138 15G 0 0.00000 0.00000 0.00000 0.00000 -0.02315
|
|
139 15G+1 0.00959 0.00000 0.00000 0.00000 0.00000
|
|
140 15G-1 0.00000 -0.00710 0.00000 0.00000 0.00000
|
|
141 15G+2 0.00000 0.00000 0.00000 0.00000 -0.01823
|
|
142 15G-2 0.00000 0.00000 0.02532 -0.00323 0.00000
|
|
143 15G+3 0.03080 0.00000 0.00000 0.00000 0.00000
|
|
144 15G-3 0.00000 -0.01238 0.00000 0.00000 0.00000
|
|
145 15G+4 0.00000 0.00000 0.00000 0.00000 -0.00532
|
|
146 15G-4 0.00000 0.00000 0.06945 -0.01482 0.00000
|
|
147 3 H 1S 0.00000 0.00000 0.00000 0.00560 -0.00323
|
|
148 2S 0.00000 0.00000 0.00000 -0.34582 0.19966
|
|
149 3S 0.00000 0.00000 0.00000 -1.52638 0.88126
|
|
150 4S 0.00000 0.00000 0.00000 -2.94808 1.70208
|
|
151 5S 0.00000 0.00000 0.00000 0.16522 -0.09539
|
|
152 6PX 0.00000 0.00000 0.00480 0.01665 -0.02884
|
|
153 6PY 0.00000 0.00000 0.00831 -0.02884 -0.01665
|
|
154 6PZ -0.02647 0.01528 0.00000 0.00000 0.00000
|
|
155 7PX 0.00000 0.00000 0.03262 -0.16337 0.25224
|
|
156 7PY 0.00000 0.00000 0.05649 0.25224 0.12789
|
|
157 7PZ 0.22208 -0.12822 0.00000 0.00000 0.00000
|
|
158 8PX 0.00000 0.00000 -0.49897 1.22463 -1.24119
|
|
159 8PY 0.00000 0.00000 -0.86423 -1.24119 -0.20857
|
|
160 8PZ -0.95504 0.55139 0.00000 0.00000 0.00000
|
|
161 9PX 0.00000 0.00000 -0.37909 1.60949 -1.19169
|
|
162 9PY 0.00000 0.00000 -0.65660 -1.19169 0.23344
|
|
163 9PZ -0.15557 0.08982 0.00000 0.00000 0.00000
|
|
164 10D 0 0.00000 0.00000 0.00000 -0.02574 0.01486
|
|
165 10D+1 -0.06637 -0.06083 0.00000 0.00000 0.00000
|
|
166 10D-1 -0.06083 -0.13662 0.00000 0.00000 0.00000
|
|
167 10D+2 0.00000 0.00000 -0.03324 -0.00588 0.00556
|
|
168 10D-2 0.00000 0.00000 -0.01919 0.01235 -0.00588
|
|
169 11D 0 0.00000 0.00000 0.00000 0.10150 -0.05860
|
|
170 11D+1 0.51037 0.34051 0.00000 0.00000 0.00000
|
|
171 11D-1 0.34051 0.90355 0.00000 0.00000 0.00000
|
|
172 11D+2 0.00000 0.00000 0.26617 0.10005 -0.00526
|
|
173 11D-2 0.00000 0.00000 0.15367 -0.12079 0.10005
|
|
174 12D 0 0.00000 0.00000 0.00000 1.26061 -0.72781
|
|
175 12D+1 -0.14110 -0.91354 0.00000 0.00000 0.00000
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|
176 12D-1 -0.91354 -1.19596 0.00000 0.00000 0.00000
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|
177 12D+2 0.00000 0.00000 1.84588 -0.40816 0.72364
|
|
178 12D-2 0.00000 0.00000 1.06572 1.19494 -0.40816
|
|
179 13F 0 0.01310 -0.00756 0.00000 0.00000 0.00000
|
|
180 13F+1 0.00000 0.00000 -0.01855 0.09377 -0.02850
|
|
181 13F-1 0.00000 0.00000 -0.03214 -0.02850 0.06086
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|
182 13F+2 -0.05497 -0.03935 0.00000 0.00000 0.00000
|
|
183 13F-2 0.02412 -0.05497 0.00000 0.00000 0.00000
|
|
184 13F+3 0.00000 0.00000 0.05793 -0.01081 -0.01873
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|
185 13F-3 0.00000 0.00000 0.00000 0.03319 -0.01916
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|
186 14F 0 0.07018 -0.04052 0.00000 0.00000 0.00000
|
|
187 14F+1 0.00000 0.00000 0.33185 -1.06852 0.40882
|
|
188 14F-1 0.00000 0.00000 0.57479 0.40882 -0.59645
|
|
189 14F+2 0.49994 0.64876 0.00000 0.00000 0.00000
|
|
190 14F-2 0.07148 0.49994 0.00000 0.00000 0.00000
|
|
191 14F+3 0.00000 0.00000 -1.58158 -0.06765 -0.11718
|
|
192 14F-3 0.00000 0.00000 0.00000 -0.39307 0.22694
|
|
193 15G 0 0.00000 0.00000 0.00000 -0.02005 0.01158
|
|
194 15G+1 -0.00293 0.00722 0.00000 0.00000 0.00000
|
|
195 15G-1 0.00722 0.00542 0.00000 0.00000 0.00000
|
|
196 15G+2 0.00000 0.00000 -0.02192 0.00649 -0.00698
|
|
197 15G-2 0.00000 0.00000 -0.01266 -0.01448 0.00649
|
|
198 15G+3 -0.01540 -0.02667 0.00000 0.00000 0.00000
|
|
199 15G-3 -0.01072 0.00619 0.00000 0.00000 0.00000
|
|
200 15G+4 0.00000 0.00000 0.06015 0.00872 0.00978
|
|
201 15G-4 0.00000 0.00000 -0.03473 0.00028 -0.00872
|
|
202 4 H 1S 0.00000 0.00000 0.00000 -0.00560 -0.00323
|
|
203 2S 0.00000 0.00000 0.00000 0.34582 0.19966
|
|
204 3S 0.00000 0.00000 0.00000 1.52638 0.88126
|
|
205 4S 0.00000 0.00000 0.00000 2.94808 1.70208
|
|
206 5S 0.00000 0.00000 0.00000 -0.16522 -0.09539
|
|
207 6PX 0.00000 0.00000 0.00480 0.01665 0.02884
|
|
208 6PY 0.00000 0.00000 -0.00831 0.02884 -0.01665
|
|
209 6PZ 0.02647 0.01528 0.00000 0.00000 0.00000
|
|
210 7PX 0.00000 0.00000 0.03262 -0.16337 -0.25224
|
|
211 7PY 0.00000 0.00000 -0.05649 -0.25224 0.12789
|
|
212 7PZ -0.22208 -0.12822 0.00000 0.00000 0.00000
|
|
213 8PX 0.00000 0.00000 -0.49897 1.22463 1.24119
|
|
214 8PY 0.00000 0.00000 0.86423 1.24119 -0.20857
|
|
215 8PZ 0.95504 0.55139 0.00000 0.00000 0.00000
|
|
216 9PX 0.00000 0.00000 -0.37909 1.60949 1.19169
|
|
217 9PY 0.00000 0.00000 0.65660 1.19169 0.23344
|
|
218 9PZ 0.15557 0.08982 0.00000 0.00000 0.00000
|
|
219 10D 0 0.00000 0.00000 0.00000 0.02574 0.01486
|
|
220 10D+1 -0.06637 0.06083 0.00000 0.00000 0.00000
|
|
221 10D-1 0.06083 -0.13662 0.00000 0.00000 0.00000
|
|
222 10D+2 0.00000 0.00000 0.03324 0.00588 0.00556
|
|
223 10D-2 0.00000 0.00000 -0.01919 0.01235 0.00588
|
|
224 11D 0 0.00000 0.00000 0.00000 -0.10150 -0.05860
|
|
225 11D+1 0.51037 -0.34051 0.00000 0.00000 0.00000
|
|
226 11D-1 -0.34051 0.90355 0.00000 0.00000 0.00000
|
|
227 11D+2 0.00000 0.00000 -0.26617 -0.10005 -0.00526
|
|
228 11D-2 0.00000 0.00000 0.15367 -0.12079 -0.10005
|
|
229 12D 0 0.00000 0.00000 0.00000 -1.26061 -0.72781
|
|
230 12D+1 -0.14110 0.91354 0.00000 0.00000 0.00000
|
|
231 12D-1 0.91354 -1.19596 0.00000 0.00000 0.00000
|
|
232 12D+2 0.00000 0.00000 -1.84588 0.40816 0.72364
|
|
233 12D-2 0.00000 0.00000 1.06572 1.19494 0.40816
|
|
234 13F 0 -0.01310 -0.00756 0.00000 0.00000 0.00000
|
|
235 13F+1 0.00000 0.00000 -0.01855 0.09377 0.02850
|
|
236 13F-1 0.00000 0.00000 0.03214 0.02850 0.06086
|
|
237 13F+2 0.05497 -0.03935 0.00000 0.00000 0.00000
|
|
238 13F-2 0.02412 0.05497 0.00000 0.00000 0.00000
|
|
239 13F+3 0.00000 0.00000 0.05793 -0.01081 0.01873
|
|
240 13F-3 0.00000 0.00000 0.00000 -0.03319 -0.01916
|
|
241 14F 0 -0.07018 -0.04052 0.00000 0.00000 0.00000
|
|
242 14F+1 0.00000 0.00000 0.33185 -1.06852 -0.40882
|
|
243 14F-1 0.00000 0.00000 -0.57479 -0.40882 -0.59645
|
|
244 14F+2 -0.49994 0.64876 0.00000 0.00000 0.00000
|
|
245 14F-2 0.07148 -0.49994 0.00000 0.00000 0.00000
|
|
246 14F+3 0.00000 0.00000 -1.58158 -0.06765 0.11718
|
|
247 14F-3 0.00000 0.00000 0.00000 0.39307 0.22694
|
|
248 15G 0 0.00000 0.00000 0.00000 0.02005 0.01158
|
|
249 15G+1 -0.00293 -0.00722 0.00000 0.00000 0.00000
|
|
250 15G-1 -0.00722 0.00542 0.00000 0.00000 0.00000
|
|
251 15G+2 0.00000 0.00000 0.02192 -0.00649 -0.00698
|
|
252 15G-2 0.00000 0.00000 -0.01266 -0.01448 -0.00649
|
|
253 15G+3 -0.01540 0.02667 0.00000 0.00000 0.00000
|
|
254 15G-3 0.01072 0.00619 0.00000 0.00000 0.00000
|
|
255 15G+4 0.00000 0.00000 -0.06015 -0.00872 0.00978
|
|
256 15G-4 0.00000 0.00000 -0.03473 0.00028 0.00872
|
|
116 117 118 119 120
|
|
(A1')--V (E")--V (E")--V (E")--V (E")--V
|
|
Eigenvalues -- 5.31953 5.37607 5.37607 5.47893 5.47893
|
|
1 1 C 1S -0.05462 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.09564 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.03645 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -7.11031 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 25.33928 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.92084 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 -0.02787 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 -0.11519 0.00000 0.00000 -0.00071
|
|
24 12D-1 0.00000 0.00000 -0.11519 -0.00071 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 1.12481 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 1.34059 0.00000 0.00000 0.21503
|
|
29 13D-1 0.00000 0.00000 1.34059 0.21503 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -5.92618 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 -1.32034 0.00000 0.00000 0.97556
|
|
34 14D-1 0.00000 0.00000 -1.32034 0.97556 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 -1.61184 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.33055 0.00000 0.00000 -0.30819
|
|
39 15D-1 0.00000 0.00000 0.33055 -0.30819 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 -0.05813 -0.09848 0.00000
|
|
46 16F-2 0.00000 -0.05813 0.00000 0.00000 -0.09848
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.19307 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.22126 1.11713 0.00000
|
|
53 17F-2 0.00000 0.22126 0.00000 0.00000 1.11713
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 -1.90968 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 1.06383 0.83971 0.00000
|
|
60 18F-2 0.00000 1.06383 0.00000 0.00000 0.83971
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 -5.38926 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.01490 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 -0.08021 0.00000 0.00000 0.04635
|
|
65 19G-1 0.00000 0.00000 -0.08021 0.04635 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.43497 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.85961 0.00000 0.00000 -0.67789
|
|
74 20G-1 0.00000 0.00000 0.85961 -0.67789 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 -0.04726 -0.01223 0.00000
|
|
85 21H-2 0.00000 -0.04726 0.00000 0.00000 -0.01223
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.05923 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 -0.04134 0.11381 0.00000
|
|
89 21H-4 0.00000 0.04134 0.00000 0.00000 -0.11381
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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101 7PY 0.31840 0.00000 0.00000 0.00000 0.00000
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102 7PZ 0.00000 0.00000 -0.11837 -0.21818 0.00000
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103 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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104 8PY 2.88987 0.00000 0.00000 0.00000 0.00000
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105 8PZ 0.00000 0.00000 1.33423 0.11958 0.00000
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106 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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107 9PY 0.21702 0.00000 0.00000 0.00000 0.00000
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108 9PZ 0.00000 0.00000 -0.49594 0.39512 0.00000
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109 10D 0 -0.12240 0.00000 0.00000 0.00000 0.00000
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111 10D-1 0.00000 0.00000 0.09927 -0.03188 0.00000
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112 10D+2 -0.00486 0.00000 0.00000 0.00000 0.00000
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113 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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114 11D 0 1.00819 0.00000 0.00000 0.00000 0.00000
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115 11D+1 0.00000 0.68764 0.00000 0.00000 -0.57468
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116 11D-1 0.00000 0.00000 -0.83434 0.30304 0.00000
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117 11D+2 0.37815 0.00000 0.00000 0.00000 0.00000
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118 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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119 12D 0 -1.25730 0.00000 0.00000 0.00000 0.00000
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120 12D+1 0.00000 -0.70682 0.00000 0.00000 -0.76965
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121 12D-1 0.00000 0.00000 0.70232 -0.25285 0.00000
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122 12D+2 0.11294 0.00000 0.00000 0.00000 0.00000
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123 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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124 13F 0 0.00000 0.00000 -0.06921 -0.03666 0.00000
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125 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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126 13F-1 -0.04452 0.00000 0.00000 0.00000 0.00000
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127 13F+2 0.00000 0.00000 -0.10242 0.01444 0.00000
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128 13F-2 0.00000 -0.02602 0.00000 0.00000 -0.11343
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129 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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130 13F-3 0.01030 0.00000 0.00000 0.00000 0.00000
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131 14F 0 0.00000 0.00000 0.49025 0.34393 0.00000
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132 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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133 14F-1 0.34314 0.00000 0.00000 0.00000 0.00000
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134 14F+2 0.00000 0.00000 0.73320 -0.15862 0.00000
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135 14F-2 0.00000 0.13973 0.00000 0.00000 1.28036
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136 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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137 14F-3 -0.21992 0.00000 0.00000 0.00000 0.00000
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138 15G 0 0.01093 0.00000 0.00000 0.00000 0.00000
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139 15G+1 0.00000 0.00516 0.00000 0.00000 0.00266
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140 15G-1 0.00000 0.00000 -0.00237 0.01831 0.00000
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141 15G+2 0.00957 0.00000 0.00000 0.00000 0.00000
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142 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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143 15G+3 0.00000 -0.01276 0.00000 0.00000 0.01522
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144 15G-3 0.00000 0.00000 -0.00126 -0.00281 0.00000
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145 15G+4 0.01119 0.00000 0.00000 0.00000 0.00000
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146 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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147 3 H 1S 0.02786 0.00000 0.00000 0.00000 0.00000
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148 2S -0.52390 0.00000 0.00000 0.00000 0.00000
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149 3S -10.00180 0.00000 0.00000 0.00000 0.00000
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150 4S -0.97716 0.00000 0.00000 0.00000 0.00000
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151 5S -0.03917 0.00000 0.00000 0.00000 0.00000
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152 6PX -0.04437 0.00000 0.00000 0.00000 0.00000
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153 6PY 0.02561 0.00000 0.00000 0.00000 0.00000
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154 6PZ 0.00000 0.00814 -0.00470 -0.01529 0.02648
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155 7PX 0.27574 0.00000 0.00000 0.00000 0.00000
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156 7PY -0.15920 0.00000 0.00000 0.00000 0.00000
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157 7PZ 0.00000 -0.10251 0.05919 0.10909 -0.18895
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158 8PX 2.50270 0.00000 0.00000 0.00000 0.00000
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159 8PY -1.44493 0.00000 0.00000 0.00000 0.00000
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160 8PZ 0.00000 1.15547 -0.66711 -0.05979 0.10356
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161 9PX 0.18794 0.00000 0.00000 0.00000 0.00000
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162 9PY -0.10851 0.00000 0.00000 0.00000 0.00000
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163 9PZ 0.00000 -0.42950 0.24797 -0.19756 0.34219
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164 10D 0 -0.12240 0.00000 0.00000 0.00000 0.00000
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165 10D+1 0.00000 0.04859 -0.08777 0.05335 -0.00108
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166 10D-1 0.00000 -0.08777 -0.05276 0.06052 0.05335
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167 10D+2 0.00243 0.00000 0.00000 0.00000 0.00000
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168 10D-2 -0.00421 0.00000 0.00000 0.00000 0.00000
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169 11D 0 1.00819 0.00000 0.00000 0.00000 0.00000
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170 11D+1 0.00000 -0.45384 0.65903 -0.38006 0.08361
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|
171 11D-1 0.00000 0.65903 0.30714 -0.35525 -0.38006
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172 11D+2 -0.18908 0.00000 0.00000 0.00000 0.00000
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173 11D-2 0.32749 0.00000 0.00000 0.00000 0.00000
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174 12D 0 -1.25730 0.00000 0.00000 0.00000 0.00000
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175 12D+1 0.00000 0.35004 -0.61018 -0.22378 -0.38205
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176 12D-1 0.00000 -0.61018 -0.35453 -0.64045 -0.22378
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177 12D+2 -0.05647 0.00000 0.00000 0.00000 0.00000
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178 12D-2 0.09781 0.00000 0.00000 0.00000 0.00000
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179 13F 0 0.00000 -0.05994 0.03461 0.01833 -0.03175
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180 13F+1 -0.03855 0.00000 0.00000 0.00000 0.00000
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181 13F-1 0.02226 0.00000 0.00000 0.00000 0.00000
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182 13F+2 0.00000 0.03308 -0.04512 -0.08146 -0.05537
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183 13F-2 0.00000 -0.08332 0.03308 -0.05537 -0.01753
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184 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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185 13F-3 0.01030 0.00000 0.00000 0.00000 0.00000
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186 14F 0 0.00000 0.42457 -0.24513 -0.17196 0.29785
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187 14F+1 0.29717 0.00000 0.00000 0.00000 0.00000
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188 14F-1 -0.17157 0.00000 0.00000 0.00000 0.00000
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189 14F+2 0.00000 -0.25698 0.28810 0.92061 0.62310
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|
190 14F-2 0.00000 0.58483 -0.25698 0.62310 0.20112
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|
191 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
192 14F-3 -0.21992 0.00000 0.00000 0.00000 0.00000
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|
193 15G 0 0.01093 0.00000 0.00000 0.00000 0.00000
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|
194 15G+1 0.00000 -0.00049 0.00326 -0.00677 0.01440
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|
195 15G-1 0.00000 0.00326 0.00328 0.00657 -0.00677
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|
196 15G+2 -0.00478 0.00000 0.00000 0.00000 0.00000
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|
197 15G-2 0.00829 0.00000 0.00000 0.00000 0.00000
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|
198 15G+3 0.00000 0.00638 0.01105 -0.01318 -0.00761
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199 15G-3 0.00000 -0.00109 0.00063 0.00140 -0.00243
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200 15G+4 -0.00559 0.00000 0.00000 0.00000 0.00000
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|
201 15G-4 -0.00969 0.00000 0.00000 0.00000 0.00000
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|
202 4 H 1S 0.02786 0.00000 0.00000 0.00000 0.00000
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|
203 2S -0.52390 0.00000 0.00000 0.00000 0.00000
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|
204 3S -10.00180 0.00000 0.00000 0.00000 0.00000
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205 4S -0.97716 0.00000 0.00000 0.00000 0.00000
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206 5S -0.03917 0.00000 0.00000 0.00000 0.00000
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207 6PX 0.04437 0.00000 0.00000 0.00000 0.00000
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208 6PY 0.02561 0.00000 0.00000 0.00000 0.00000
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209 6PZ 0.00000 -0.00814 -0.00470 -0.01529 -0.02648
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210 7PX -0.27574 0.00000 0.00000 0.00000 0.00000
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211 7PY -0.15920 0.00000 0.00000 0.00000 0.00000
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212 7PZ 0.00000 0.10251 0.05919 0.10909 0.18895
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213 8PX -2.50270 0.00000 0.00000 0.00000 0.00000
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214 8PY -1.44493 0.00000 0.00000 0.00000 0.00000
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|
215 8PZ 0.00000 -1.15547 -0.66711 -0.05979 -0.10356
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216 9PX -0.18794 0.00000 0.00000 0.00000 0.00000
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217 9PY -0.10851 0.00000 0.00000 0.00000 0.00000
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218 9PZ 0.00000 0.42950 0.24797 -0.19756 -0.34219
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219 10D 0 -0.12240 0.00000 0.00000 0.00000 0.00000
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220 10D+1 0.00000 0.04859 0.08777 -0.05335 -0.00108
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221 10D-1 0.00000 0.08777 -0.05276 0.06052 -0.05335
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222 10D+2 0.00243 0.00000 0.00000 0.00000 0.00000
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223 10D-2 0.00421 0.00000 0.00000 0.00000 0.00000
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224 11D 0 1.00819 0.00000 0.00000 0.00000 0.00000
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|
225 11D+1 0.00000 -0.45384 -0.65903 0.38006 0.08361
|
|
226 11D-1 0.00000 -0.65903 0.30714 -0.35525 0.38006
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|
227 11D+2 -0.18908 0.00000 0.00000 0.00000 0.00000
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228 11D-2 -0.32749 0.00000 0.00000 0.00000 0.00000
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229 12D 0 -1.25730 0.00000 0.00000 0.00000 0.00000
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230 12D+1 0.00000 0.35004 0.61018 0.22378 -0.38205
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231 12D-1 0.00000 0.61018 -0.35453 -0.64045 0.22378
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232 12D+2 -0.05647 0.00000 0.00000 0.00000 0.00000
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|
233 12D-2 -0.09781 0.00000 0.00000 0.00000 0.00000
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234 13F 0 0.00000 0.05994 0.03461 0.01833 0.03175
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|
235 13F+1 0.03855 0.00000 0.00000 0.00000 0.00000
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|
236 13F-1 0.02226 0.00000 0.00000 0.00000 0.00000
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237 13F+2 0.00000 -0.03308 -0.04512 -0.08146 0.05537
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238 13F-2 0.00000 -0.08332 -0.03308 0.05537 -0.01753
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239 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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240 13F-3 0.01030 0.00000 0.00000 0.00000 0.00000
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241 14F 0 0.00000 -0.42457 -0.24513 -0.17196 -0.29785
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|
242 14F+1 -0.29717 0.00000 0.00000 0.00000 0.00000
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|
243 14F-1 -0.17157 0.00000 0.00000 0.00000 0.00000
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|
244 14F+2 0.00000 0.25698 0.28810 0.92061 -0.62310
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245 14F-2 0.00000 0.58483 0.25698 -0.62310 0.20112
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246 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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247 14F-3 -0.21992 0.00000 0.00000 0.00000 0.00000
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248 15G 0 0.01093 0.00000 0.00000 0.00000 0.00000
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249 15G+1 0.00000 -0.00049 -0.00326 0.00677 0.01440
|
|
250 15G-1 0.00000 -0.00326 0.00328 0.00657 0.00677
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|
251 15G+2 -0.00478 0.00000 0.00000 0.00000 0.00000
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|
252 15G-2 -0.00829 0.00000 0.00000 0.00000 0.00000
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|
253 15G+3 0.00000 0.00638 -0.01105 0.01318 -0.00761
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|
254 15G-3 0.00000 0.00109 0.00063 0.00140 0.00243
|
|
255 15G+4 -0.00559 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-4 0.00969 0.00000 0.00000 0.00000 0.00000
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|
121 122 123 124 125
|
|
(E')--V (E')--V (A1')--V (E')--V (E')--V
|
|
Eigenvalues -- 5.49189 5.49189 5.96404 6.04320 6.04320
|
|
1 1 C 1S 0.00000 0.00000 0.00594 0.00000 0.00000
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|
2 2S 0.00000 0.00000 -0.25164 0.00000 0.00000
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|
3 3S 0.00000 0.00000 -1.51529 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 3.53333 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 14.21122 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 2.25631 0.00000 0.00000
|
|
7 7PX -0.21105 0.00000 0.00000 -0.10513 0.00000
|
|
8 7PY 0.00000 -0.21105 0.00000 0.00000 -0.10513
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX -2.90532 0.00000 0.00000 -3.64937 0.00000
|
|
11 8PY 0.00000 -2.90532 0.00000 0.00000 -3.64937
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 17.76563 0.00000 0.00000 26.62380 0.00000
|
|
14 9PY 0.00000 17.76563 0.00000 0.00000 26.62380
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 7.65592 0.00000 0.00000 11.61762 0.00000
|
|
17 10PY 0.00000 7.65592 0.00000 0.00000 11.61762
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX -0.47690 0.00000 0.00000 0.17858 0.00000
|
|
20 11PY 0.00000 -0.47690 0.00000 0.00000 0.17858
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.05433 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 -0.03295 0.00000 0.00000 -0.01833
|
|
26 12D-2 -0.03295 0.00000 0.00000 -0.01833 0.00000
|
|
27 13D 0 0.00000 0.00000 -0.19342 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.09633 0.00000 0.00000 1.27087
|
|
31 13D-2 0.09633 0.00000 0.00000 1.27087 0.00000
|
|
32 14D 0 0.00000 0.00000 -0.57197 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 -6.46691 0.00000 0.00000 -18.07144
|
|
36 14D-2 -6.46691 0.00000 0.00000 -18.07144 0.00000
|
|
37 15D 0 0.00000 0.00000 -0.86560 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.11959 0.00000 0.00000 -4.60243
|
|
41 15D-2 0.11959 0.00000 0.00000 -4.60243 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.09547 0.00000 0.00000 0.17227 0.00000
|
|
44 16F-1 0.00000 0.09547 0.00000 0.00000 0.17227
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 -0.07593 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 -1.26730 0.00000 0.00000 -2.76292 0.00000
|
|
51 17F-1 0.00000 -1.26730 0.00000 0.00000 -2.76292
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 -1.30817 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 -1.37528 0.00000 0.00000 -1.54739 0.00000
|
|
58 18F-1 0.00000 -1.37528 0.00000 0.00000 -1.54739
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 -3.18387 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.09312 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.01261 0.00000 0.00000 0.02974
|
|
67 19G-2 0.01261 0.00000 0.00000 0.02974 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 -0.02380 0.00000 0.00000 0.07480
|
|
71 19G-4 0.02380 0.00000 0.00000 -0.07480 0.00000
|
|
72 20G 0 0.00000 0.00000 -1.21486 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.17791 0.00000 0.00000 1.49060
|
|
76 20G-2 0.17791 0.00000 0.00000 1.49060 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 1.01193 0.00000 0.00000 -0.19888
|
|
80 20G-4 -1.01193 0.00000 0.00000 0.19888 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.02548 0.00000 0.00000 0.01767 0.00000
|
|
83 21H-1 0.00000 0.02548 0.00000 0.00000 0.01767
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 -0.08568 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 -0.02722 0.00000 0.00000 -0.22376 0.00000
|
|
91 21H-5 0.00000 0.02722 0.00000 0.00000 0.22376
|
|
92 2 H 1S 0.00000 0.00049 -0.01356 0.00000 -0.00450
|
|
93 2S 0.00000 -0.02185 0.60353 0.00000 0.29728
|
|
94 3S 0.00000 -13.22389 -5.71950 0.00000 -26.24389
|
|
95 4S 0.00000 -6.66026 -2.34950 0.00000 -11.76253
|
|
96 5S 0.00000 0.71695 -0.08540 0.00000 0.31791
|
|
97 6PX -0.04905 0.00000 0.00000 0.08128 0.00000
|
|
98 6PY 0.00000 0.04974 0.06801 0.00000 0.00756
|
|
99 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 7PX 0.37367 0.00000 0.00000 -0.71005 0.00000
|
|
101 7PY 0.00000 -0.45794 -0.69791 0.00000 -0.30033
|
|
102 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8PX -1.00779 0.00000 0.00000 3.15479 0.00000
|
|
104 8PY 0.00000 6.93419 2.79776 0.00000 12.66086
|
|
105 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9PX -1.41629 0.00000 0.00000 1.26255 0.00000
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107 9PY 0.00000 3.71280 1.32763 0.00000 5.53920
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108 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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109 10D 0 0.00000 0.12025 0.03709 0.00000 -0.13589
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110 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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111 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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112 10D+2 0.00000 -0.03235 -0.04414 0.00000 0.01030
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113 10D-2 0.05678 0.00000 0.00000 0.01721 0.00000
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114 11D 0 0.00000 -0.64887 -0.28821 0.00000 1.33502
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115 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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116 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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117 11D+2 0.00000 0.49100 0.24003 0.00000 0.62135
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118 11D-2 -0.36586 0.00000 0.00000 -0.27278 0.00000
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119 12D 0 0.00000 1.27526 -0.39293 0.00000 0.56685
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|
120 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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121 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
122 12D+2 0.00000 1.14722 1.62613 0.00000 1.99325
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|
123 12D-2 1.03670 0.00000 0.00000 -1.50811 0.00000
|
|
124 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
125 13F+1 -0.00279 0.00000 0.00000 -0.01800 0.00000
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126 13F-1 0.00000 -0.05130 -0.06863 0.00000 -0.05429
|
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127 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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128 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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129 13F+3 0.01625 0.00000 0.00000 -0.06338 0.00000
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130 13F-3 0.00000 -0.05782 0.05652 0.00000 -0.10543
|
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131 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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132 14F+1 0.07850 0.00000 0.00000 -0.00232 0.00000
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133 14F-1 0.00000 0.31063 0.57793 0.00000 0.13980
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134 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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135 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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136 14F+3 0.06986 0.00000 0.00000 -0.00636 0.00000
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137 14F-3 0.00000 0.23916 -1.03769 0.00000 0.37183
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|
138 15G 0 0.00000 0.00061 -0.00915 0.00000 -0.00062
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|
139 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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140 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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141 15G+2 0.00000 -0.00090 -0.00518 0.00000 0.00736
|
|
142 15G-2 -0.00375 0.00000 0.00000 0.00989 0.00000
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143 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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144 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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145 15G+4 0.00000 0.00010 -0.01994 0.00000 0.00241
|
|
146 15G-4 -0.01375 0.00000 0.00000 0.01422 0.00000
|
|
147 3 H 1S 0.00043 -0.00025 -0.01356 -0.00389 0.00225
|
|
148 2S -0.01892 0.01093 0.60353 0.25745 -0.14864
|
|
149 3S -11.45223 6.61195 -5.71950 -22.72787 13.12194
|
|
150 4S -5.76796 3.33013 -2.34950 -10.18665 5.88126
|
|
151 5S 0.62090 -0.35848 -0.08540 0.27532 -0.15896
|
|
152 6PX 0.02505 -0.04278 0.05890 0.02599 0.03192
|
|
153 6PY -0.04278 -0.02435 -0.03401 0.03192 0.06285
|
|
154 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
155 7PX -0.25004 0.36010 -0.60441 -0.40276 -0.17741
|
|
156 7PY 0.36010 0.16577 0.34896 -0.17741 -0.60762
|
|
157 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
158 8PX 4.94870 -3.43898 2.42293 10.28434 -4.11625
|
|
159 8PY -3.43898 0.97770 -1.39888 -4.11625 5.53130
|
|
160 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
161 9PX 2.43053 -2.22096 1.14976 4.47004 -1.85184
|
|
162 9PY -2.22096 -0.13402 -0.66382 -1.85184 2.33172
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|
163 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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164 10D 0 0.10414 -0.06012 0.03709 -0.11768 0.06795
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165 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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166 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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167 10D+2 0.03859 0.03450 0.02207 0.00299 0.01548
|
|
168 10D-2 -0.01007 0.03859 -0.03822 0.01203 0.00299
|
|
169 11D 0 -0.56193 0.32443 -0.28821 1.15616 -0.66751
|
|
170 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
171 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
172 11D+2 -0.37103 -0.15164 -0.12001 -0.38717 -0.04925
|
|
173 11D-2 0.27679 -0.37103 0.20787 0.39782 -0.38717
|
|
174 12D 0 1.10441 -0.63763 -0.39293 0.49091 -0.28343
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|
175 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
176 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
177 12D+2 -0.04786 1.06433 -0.81306 -1.51613 -0.63277
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|
178 12D-2 1.11959 -0.04786 1.40827 1.11791 -1.51613
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|
179 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
180 13F+1 -0.03917 0.02101 -0.05944 -0.04522 0.01571
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|
181 13F-1 0.02101 -0.01491 0.03432 0.01571 -0.02707
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182 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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183 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
184 13F+3 -0.00813 -0.01408 0.00000 0.03169 0.05489
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|
185 13F-3 -0.05007 0.02891 0.05652 -0.09130 0.05271
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|
186 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
187 14F+1 0.25259 -0.10052 0.50050 0.10427 -0.06154
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|
188 14F-1 -0.10052 0.13653 -0.28896 -0.06154 0.03321
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|
189 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
190 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
191 14F+3 -0.03493 -0.06050 0.00000 0.00318 0.00550
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|
192 14F-3 0.20712 -0.11958 -1.03769 0.32201 -0.18591
|
|
193 15G 0 0.00053 -0.00031 -0.00915 -0.00053 0.00031
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|
194 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
195 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
196 15G+2 -0.00123 -0.00304 0.00259 0.00109 0.00926
|
|
197 15G-2 -0.00161 -0.00123 -0.00448 0.00800 0.00109
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|
198 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
199 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
200 15G+4 0.00591 0.01033 0.00997 -0.00720 -0.01006
|
|
201 15G-4 -0.00351 -0.00591 0.01726 0.00174 0.00720
|
|
202 4 H 1S -0.00043 -0.00025 -0.01356 0.00389 0.00225
|
|
203 2S 0.01892 0.01093 0.60353 -0.25745 -0.14864
|
|
204 3S 11.45223 6.61195 -5.71950 22.72787 13.12194
|
|
205 4S 5.76796 3.33013 -2.34950 10.18665 5.88126
|
|
206 5S -0.62090 -0.35848 -0.08540 -0.27532 -0.15896
|
|
207 6PX 0.02505 0.04278 -0.05890 0.02599 -0.03192
|
|
208 6PY 0.04278 -0.02435 -0.03401 -0.03192 0.06285
|
|
209 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
210 7PX -0.25004 -0.36010 0.60441 -0.40276 0.17741
|
|
211 7PY -0.36010 0.16577 0.34896 0.17741 -0.60762
|
|
212 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
213 8PX 4.94870 3.43898 -2.42293 10.28434 4.11625
|
|
214 8PY 3.43898 0.97770 -1.39888 4.11625 5.53130
|
|
215 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
216 9PX 2.43053 2.22096 -1.14976 4.47004 1.85184
|
|
217 9PY 2.22096 -0.13402 -0.66382 1.85184 2.33172
|
|
218 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
219 10D 0 -0.10414 -0.06012 0.03709 0.11768 0.06795
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220 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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221 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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222 10D+2 -0.03859 0.03450 0.02207 -0.00299 0.01548
|
|
223 10D-2 -0.01007 -0.03859 0.03822 0.01203 -0.00299
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|
224 11D 0 0.56193 0.32443 -0.28821 -1.15616 -0.66751
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|
225 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
226 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
227 11D+2 0.37103 -0.15164 -0.12001 0.38717 -0.04925
|
|
228 11D-2 0.27679 0.37103 -0.20787 0.39782 0.38717
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|
229 12D 0 -1.10441 -0.63763 -0.39293 -0.49091 -0.28343
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|
230 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
231 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
232 12D+2 0.04786 1.06433 -0.81306 1.51613 -0.63277
|
|
233 12D-2 1.11959 0.04786 -1.40827 1.11791 1.51613
|
|
234 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
235 13F+1 -0.03917 -0.02101 0.05944 -0.04522 -0.01571
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|
236 13F-1 -0.02101 -0.01491 0.03432 -0.01571 -0.02707
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237 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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238 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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239 13F+3 -0.00813 0.01408 0.00000 0.03169 -0.05489
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240 13F-3 0.05007 0.02891 0.05652 0.09130 0.05271
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|
241 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
242 14F+1 0.25259 0.10052 -0.50050 0.10427 0.06154
|
|
243 14F-1 0.10052 0.13653 -0.28896 0.06154 0.03321
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|
244 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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245 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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246 14F+3 -0.03493 0.06050 0.00000 0.00318 -0.00550
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|
247 14F-3 -0.20712 -0.11958 -1.03769 -0.32201 -0.18591
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248 15G 0 -0.00053 -0.00031 -0.00915 0.00053 0.00031
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|
249 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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250 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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251 15G+2 0.00123 -0.00304 0.00259 -0.00109 0.00926
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|
252 15G-2 -0.00161 0.00123 0.00448 0.00800 -0.00109
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|
253 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
254 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
255 15G+4 -0.00591 0.01033 0.00997 0.00720 -0.01006
|
|
256 15G-4 -0.00351 0.00591 -0.01726 0.00174 -0.00720
|
|
126 127 128 129 130
|
|
(E")--V (E")--V (A2")--V (A1')--V (A1")--V
|
|
Eigenvalues -- 6.28380 6.28380 6.57938 6.58374 6.65025
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.09992 0.00000
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|
2 2S 0.00000 0.00000 0.00000 -0.48150 0.00000
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|
3 3S 0.00000 0.00000 0.00000 -0.19237 0.00000
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|
4 4S 0.00000 0.00000 0.00000 -7.35401 0.00000
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|
5 5S 0.00000 0.00000 0.00000 15.06575 0.00000
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|
6 6S 0.00000 0.00000 0.00000 1.31588 0.00000
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|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
9 7PZ 0.00000 0.00000 -0.03812 0.00000 0.00000
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|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
12 8PZ 0.00000 0.00000 0.07348 0.00000 0.00000
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|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
15 9PZ 0.00000 0.00000 2.40496 0.00000 0.00000
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|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
18 10PZ 0.00000 0.00000 1.40078 0.00000 0.00000
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|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 -0.09367 0.00000 0.00000
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|
22 12D 0 0.00000 0.00000 0.00000 -0.13834 0.00000
|
|
23 12D+1 -0.03029 0.00000 0.00000 0.00000 0.00000
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|
24 12D-1 0.00000 0.03029 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 1.81580 0.00000
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|
28 13D+1 -0.40174 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.40174 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
32 14D 0 0.00000 0.00000 0.00000 -3.73357 0.00000
|
|
33 14D+1 2.05988 0.00000 0.00000 0.00000 0.00000
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|
34 14D-1 0.00000 -2.05988 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
37 15D 0 0.00000 0.00000 0.00000 -0.87856 0.00000
|
|
38 15D+1 0.66292 0.00000 0.00000 0.00000 0.00000
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|
39 15D-1 0.00000 -0.66292 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 -0.02614 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.05342 0.00000 0.00000 0.00000
|
|
46 16F-2 -0.05342 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 -0.07441 0.00000
|
|
49 17F 0 0.00000 0.00000 0.09355 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 -0.38850 0.00000 0.00000 0.00000
|
|
53 17F-2 0.38850 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.75813 0.00000
|
|
56 18F 0 0.00000 0.00000 -0.70631 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 1.32836 0.00000 0.00000 0.00000
|
|
60 18F-2 -1.32836 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 -1.29142 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 -0.06244 0.00000
|
|
64 19G+1 -0.10382 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.10382 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
68 19G+3 0.00000 0.00000 0.00000 0.00000 -0.16028
|
|
69 19G-3 0.00000 0.00000 -0.16313 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.66416 0.00000
|
|
73 20G+1 0.03313 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 -0.03313 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 3.15171
|
|
78 20G-3 0.00000 0.00000 0.76291 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.20919 0.00000 0.00000
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|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 -0.15411 0.00000 0.00000 0.00000
|
|
85 21H-2 0.15411 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 -0.05964 0.00000
|
|
88 21H+4 0.00000 -0.04354 0.00000 0.00000 0.00000
|
|
89 21H-4 -0.04354 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 2 H 1S 0.00000 0.00000 0.00000 0.04045 0.00000
|
|
93 2S 0.00000 0.00000 0.00000 -0.00769 0.00000
|
|
94 3S 0.00000 0.00000 0.00000 -3.18640 0.00000
|
|
95 4S 0.00000 0.00000 0.00000 -2.18128 0.00000
|
|
96 5S 0.00000 0.00000 0.00000 0.08442 0.00000
|
|
97 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 6PY 0.00000 0.00000 0.00000 0.06363 0.00000
|
|
99 6PZ 0.00000 0.18345 -0.13463 0.00000 0.00000
|
|
100 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 7PY 0.00000 0.00000 0.00000 -0.47673 0.00000
|
|
102 7PZ 0.00000 -1.50295 1.13495 0.00000 0.00000
|
|
103 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 8PY 0.00000 0.00000 0.00000 0.71088 0.00000
|
|
105 8PZ 0.00000 2.25167 -1.21939 0.00000 0.00000
|
|
106 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 9PY 0.00000 0.00000 0.00000 0.74929 0.00000
|
|
108 9PZ 0.00000 0.99270 -0.69529 0.00000 0.00000
|
|
109 10D 0 0.00000 0.00000 0.00000 0.01410 0.00000
|
|
110 10D+1 0.04546 0.00000 0.00000 0.00000 -0.15064
|
|
111 10D-1 0.00000 -0.09092 0.05629 0.00000 0.00000
|
|
112 10D+2 0.00000 0.00000 0.00000 0.09920 0.00000
|
|
113 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 11D 0 0.00000 0.00000 0.00000 -0.07494 0.00000
|
|
115 11D+1 -0.35344 0.00000 0.00000 0.00000 1.18195
|
|
116 11D-1 0.00000 0.67527 -0.48094 0.00000 0.00000
|
|
117 11D+2 0.00000 0.00000 0.00000 -0.77994 0.00000
|
|
118 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 12D 0 0.00000 0.00000 0.00000 0.09407 0.00000
|
|
120 12D+1 0.40819 0.00000 0.00000 0.00000 0.66594
|
|
121 12D-1 0.00000 -1.57258 1.18319 0.00000 0.00000
|
|
122 12D+2 0.00000 0.00000 0.00000 -0.30580 0.00000
|
|
123 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
124 13F 0 0.00000 -0.01218 -0.02276 0.00000 0.00000
|
|
125 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 13F-1 0.00000 0.00000 0.00000 -0.00007 0.00000
|
|
127 13F+2 0.00000 -0.01452 0.00100 0.00000 0.00000
|
|
128 13F-2 -0.01804 0.00000 0.00000 0.00000 0.07172
|
|
129 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 13F-3 0.00000 0.00000 0.00000 -0.05088 0.00000
|
|
131 14F 0 0.00000 -0.10440 0.49648 0.00000 0.00000
|
|
132 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 14F-1 0.00000 0.00000 0.00000 0.02703 0.00000
|
|
134 14F+2 0.00000 -0.29122 0.17316 0.00000 0.00000
|
|
135 14F-2 0.06956 0.00000 0.00000 0.00000 -1.16029
|
|
136 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 14F-3 0.00000 0.00000 0.00000 0.81787 0.00000
|
|
138 15G 0 0.00000 0.00000 0.00000 0.00173 0.00000
|
|
139 15G+1 0.00298 0.00000 0.00000 0.00000 -0.02175
|
|
140 15G-1 0.00000 0.01569 -0.00513 0.00000 0.00000
|
|
141 15G+2 0.00000 0.00000 0.00000 -0.00423 0.00000
|
|
142 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 15G+3 -0.00982 0.00000 0.00000 0.00000 -0.01578
|
|
144 15G-3 0.00000 0.01855 -0.01716 0.00000 0.00000
|
|
145 15G+4 0.00000 0.00000 0.00000 0.00730 0.00000
|
|
146 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
147 3 H 1S 0.00000 0.00000 0.00000 0.04045 0.00000
|
|
148 2S 0.00000 0.00000 0.00000 -0.00769 0.00000
|
|
149 3S 0.00000 0.00000 0.00000 -3.18640 0.00000
|
|
150 4S 0.00000 0.00000 0.00000 -2.18128 0.00000
|
|
151 5S 0.00000 0.00000 0.00000 0.08442 0.00000
|
|
152 6PX 0.00000 0.00000 0.00000 0.05510 0.00000
|
|
153 6PY 0.00000 0.00000 0.00000 -0.03181 0.00000
|
|
154 6PZ -0.15887 -0.09172 -0.13463 0.00000 0.00000
|
|
155 7PX 0.00000 0.00000 0.00000 -0.41286 0.00000
|
|
156 7PY 0.00000 0.00000 0.00000 0.23836 0.00000
|
|
157 7PZ 1.30159 0.75148 1.13495 0.00000 0.00000
|
|
158 8PX 0.00000 0.00000 0.00000 0.61564 0.00000
|
|
159 8PY 0.00000 0.00000 0.00000 -0.35544 0.00000
|
|
160 8PZ -1.95000 -1.12583 -1.21939 0.00000 0.00000
|
|
161 9PX 0.00000 0.00000 0.00000 0.64891 0.00000
|
|
162 9PY 0.00000 0.00000 0.00000 -0.37465 0.00000
|
|
163 9PZ -0.85970 -0.49635 -0.69529 0.00000 0.00000
|
|
164 10D 0 0.00000 0.00000 0.00000 0.01410 0.00000
|
|
165 10D+1 0.07955 0.01969 0.04875 0.00000 0.07532
|
|
166 10D-1 -0.01969 -0.05682 -0.02815 0.00000 0.13046
|
|
167 10D+2 0.00000 0.00000 0.00000 -0.04960 0.00000
|
|
168 10D-2 0.00000 0.00000 0.00000 0.08591 0.00000
|
|
169 11D 0 0.00000 0.00000 0.00000 -0.07494 0.00000
|
|
170 11D+1 -0.59481 -0.13936 -0.41651 0.00000 -0.59098
|
|
171 11D-1 0.13936 0.43390 0.24047 0.00000 -1.02360
|
|
172 11D+2 0.00000 0.00000 0.00000 0.38997 0.00000
|
|
173 11D-2 0.00000 0.00000 0.00000 -0.67545 0.00000
|
|
174 12D 0 0.00000 0.00000 0.00000 0.09407 0.00000
|
|
175 12D+1 1.28148 0.50419 1.02468 0.00000 -0.33297
|
|
176 12D-1 -0.50419 -0.69929 -0.59160 0.00000 -0.57672
|
|
177 12D+2 0.00000 0.00000 0.00000 0.15290 0.00000
|
|
178 12D-2 0.00000 0.00000 0.00000 -0.26483 0.00000
|
|
179 13F 0 0.01055 0.00609 -0.02276 0.00000 0.00000
|
|
180 13F+1 0.00000 0.00000 0.00000 -0.00006 0.00000
|
|
181 13F-1 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
182 13F+2 -0.01410 0.00990 -0.00050 0.00000 -0.06211
|
|
183 13F-2 0.00638 0.01410 0.00087 0.00000 -0.03586
|
|
184 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
185 13F-3 0.00000 0.00000 0.00000 -0.05088 0.00000
|
|
186 14F 0 0.09042 0.05220 0.49648 0.00000 0.00000
|
|
187 14F+1 0.00000 0.00000 0.00000 0.02341 0.00000
|
|
188 14F-1 0.00000 0.00000 0.00000 -0.01351 0.00000
|
|
189 14F+2 -0.09598 -0.12497 -0.08658 0.00000 1.00484
|
|
190 14F-2 0.23581 0.09598 0.14996 0.00000 0.58014
|
|
191 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
192 14F-3 0.00000 0.00000 0.00000 0.81787 0.00000
|
|
193 15G 0 0.00000 0.00000 0.00000 0.00173 0.00000
|
|
194 15G+1 -0.01102 -0.00808 -0.00445 0.00000 0.01087
|
|
195 15G-1 0.00808 0.00169 0.00257 0.00000 0.01883
|
|
196 15G+2 0.00000 0.00000 0.00000 0.00212 0.00000
|
|
197 15G-2 0.00000 0.00000 0.00000 -0.00367 0.00000
|
|
198 15G+3 0.00491 -0.00850 0.00000 0.00000 -0.01578
|
|
199 15G-3 -0.01606 -0.00927 -0.01716 0.00000 0.00000
|
|
200 15G+4 0.00000 0.00000 0.00000 -0.00365 0.00000
|
|
201 15G-4 0.00000 0.00000 0.00000 -0.00632 0.00000
|
|
202 4 H 1S 0.00000 0.00000 0.00000 0.04045 0.00000
|
|
203 2S 0.00000 0.00000 0.00000 -0.00769 0.00000
|
|
204 3S 0.00000 0.00000 0.00000 -3.18640 0.00000
|
|
205 4S 0.00000 0.00000 0.00000 -2.18128 0.00000
|
|
206 5S 0.00000 0.00000 0.00000 0.08442 0.00000
|
|
207 6PX 0.00000 0.00000 0.00000 -0.05510 0.00000
|
|
208 6PY 0.00000 0.00000 0.00000 -0.03181 0.00000
|
|
209 6PZ 0.15887 -0.09172 -0.13463 0.00000 0.00000
|
|
210 7PX 0.00000 0.00000 0.00000 0.41286 0.00000
|
|
211 7PY 0.00000 0.00000 0.00000 0.23836 0.00000
|
|
212 7PZ -1.30159 0.75148 1.13495 0.00000 0.00000
|
|
213 8PX 0.00000 0.00000 0.00000 -0.61564 0.00000
|
|
214 8PY 0.00000 0.00000 0.00000 -0.35544 0.00000
|
|
215 8PZ 1.95000 -1.12583 -1.21939 0.00000 0.00000
|
|
216 9PX 0.00000 0.00000 0.00000 -0.64891 0.00000
|
|
217 9PY 0.00000 0.00000 0.00000 -0.37465 0.00000
|
|
218 9PZ 0.85970 -0.49635 -0.69529 0.00000 0.00000
|
|
219 10D 0 0.00000 0.00000 0.00000 0.01410 0.00000
|
|
220 10D+1 0.07955 -0.01969 -0.04875 0.00000 0.07532
|
|
221 10D-1 0.01969 -0.05682 -0.02815 0.00000 -0.13046
|
|
222 10D+2 0.00000 0.00000 0.00000 -0.04960 0.00000
|
|
223 10D-2 0.00000 0.00000 0.00000 -0.08591 0.00000
|
|
224 11D 0 0.00000 0.00000 0.00000 -0.07494 0.00000
|
|
225 11D+1 -0.59481 0.13936 0.41651 0.00000 -0.59098
|
|
226 11D-1 -0.13936 0.43390 0.24047 0.00000 1.02360
|
|
227 11D+2 0.00000 0.00000 0.00000 0.38997 0.00000
|
|
228 11D-2 0.00000 0.00000 0.00000 0.67545 0.00000
|
|
229 12D 0 0.00000 0.00000 0.00000 0.09407 0.00000
|
|
230 12D+1 1.28148 -0.50419 -1.02468 0.00000 -0.33297
|
|
231 12D-1 0.50419 -0.69929 -0.59160 0.00000 0.57672
|
|
232 12D+2 0.00000 0.00000 0.00000 0.15290 0.00000
|
|
233 12D-2 0.00000 0.00000 0.00000 0.26483 0.00000
|
|
234 13F 0 -0.01055 0.00609 -0.02276 0.00000 0.00000
|
|
235 13F+1 0.00000 0.00000 0.00000 0.00006 0.00000
|
|
236 13F-1 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
237 13F+2 0.01410 0.00990 -0.00050 0.00000 0.06211
|
|
238 13F-2 0.00638 -0.01410 -0.00087 0.00000 -0.03586
|
|
239 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
240 13F-3 0.00000 0.00000 0.00000 -0.05088 0.00000
|
|
241 14F 0 -0.09042 0.05220 0.49648 0.00000 0.00000
|
|
242 14F+1 0.00000 0.00000 0.00000 -0.02341 0.00000
|
|
243 14F-1 0.00000 0.00000 0.00000 -0.01351 0.00000
|
|
244 14F+2 0.09598 -0.12497 -0.08658 0.00000 -1.00484
|
|
245 14F-2 0.23581 -0.09598 -0.14996 0.00000 0.58014
|
|
246 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
247 14F-3 0.00000 0.00000 0.00000 0.81787 0.00000
|
|
248 15G 0 0.00000 0.00000 0.00000 0.00173 0.00000
|
|
249 15G+1 -0.01102 0.00808 0.00445 0.00000 0.01087
|
|
250 15G-1 -0.00808 0.00169 0.00257 0.00000 -0.01883
|
|
251 15G+2 0.00000 0.00000 0.00000 0.00212 0.00000
|
|
252 15G-2 0.00000 0.00000 0.00000 0.00367 0.00000
|
|
253 15G+3 0.00491 0.00850 0.00000 0.00000 -0.01578
|
|
254 15G-3 0.01606 -0.00927 -0.01716 0.00000 0.00000
|
|
255 15G+4 0.00000 0.00000 0.00000 -0.00365 0.00000
|
|
256 15G-4 0.00000 0.00000 0.00000 0.00632 0.00000
|
|
131 132 133 134 135
|
|
(A2')--V (E')--V (E')--V (E')--V (E')--V
|
|
Eigenvalues -- 6.91192 6.91550 6.91550 7.20808 7.20808
|
|
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 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.23243 0.00000 0.35406 0.00000
|
|
8 7PY 0.00000 0.00000 0.23243 0.00000 0.35406
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 -3.44235 0.00000 -3.00687 0.00000
|
|
11 8PY 0.00000 0.00000 -3.44235 0.00000 -3.00687
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 23.41325 0.00000 39.22608 0.00000
|
|
14 9PY 0.00000 0.00000 23.41325 0.00000 39.22608
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 14.20166 0.00000 15.11771 0.00000
|
|
17 10PY 0.00000 0.00000 14.20166 0.00000 15.11771
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 -0.00710 0.00000 0.48965 0.00000
|
|
20 11PY 0.00000 0.00000 -0.00710 0.00000 0.48965
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.03021 0.00000 0.24963
|
|
26 12D-2 0.00000 0.03021 0.00000 0.24963 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 -0.63383 0.00000 -1.96728
|
|
31 13D-2 0.00000 -0.63383 0.00000 -1.96728 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 -10.23238 0.00000 -11.56819
|
|
36 14D-2 0.00000 -10.23238 0.00000 -11.56819 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 -3.77574 0.00000 -3.55786
|
|
41 15D-2 0.00000 -3.77574 0.00000 -3.55786 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.20558 0.00000 -0.01615 0.00000
|
|
44 16F-1 0.00000 0.00000 0.20558 0.00000 -0.01615
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 -0.11298 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 -2.54694 0.00000 -3.13693 0.00000
|
|
51 17F-1 0.00000 0.00000 -2.54694 0.00000 -3.13693
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 1.93812 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 -2.23322 0.00000 -2.64324 0.00000
|
|
58 18F-1 0.00000 0.00000 -2.23322 0.00000 -2.64324
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 5.02548 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 -0.00810 0.00000 0.22165
|
|
67 19G-2 0.00000 -0.00810 0.00000 0.22165 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.13899 0.00000 0.16260
|
|
71 19G-4 0.00000 -0.13899 0.00000 -0.16260 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 1.13750 0.00000 0.06958
|
|
76 20G-2 0.00000 1.13750 0.00000 0.06958 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.48395 0.00000 3.59463
|
|
80 20G-4 0.00000 -0.48395 0.00000 -3.59463 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.04464 0.00000 0.23324 0.00000
|
|
83 21H-1 0.00000 0.00000 0.04464 0.00000 0.23324
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 -0.29207 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 -0.11799 0.00000 0.09257 0.00000
|
|
91 21H-5 0.00000 0.00000 0.11799 0.00000 -0.09257
|
|
92 2 H 1S 0.00000 0.00000 -0.08530 0.00000 -0.02284
|
|
93 2S 0.00000 0.00000 0.27537 0.00000 1.22599
|
|
94 3S 0.00000 0.00000 -21.61984 0.00000 -32.08088
|
|
95 4S 0.00000 0.00000 -11.56235 0.00000 -14.96431
|
|
96 5S 0.00000 0.00000 0.34874 0.00000 0.15313
|
|
97 6PX 0.17599 -0.08165 0.00000 0.05897 0.00000
|
|
98 6PY 0.00000 0.00000 -0.16451 0.00000 0.05473
|
|
99 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 7PX -1.63875 0.74053 0.00000 -0.38390 0.00000
|
|
101 7PY 0.00000 0.00000 1.17303 0.00000 -1.14130
|
|
102 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8PX 4.62540 -0.64913 0.00000 -3.02031 0.00000
|
|
104 8PY 0.00000 0.00000 8.87994 0.00000 17.52025
|
|
105 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9PX 1.50369 -0.45046 0.00000 -0.78441 0.00000
|
|
107 9PY 0.00000 0.00000 4.96442 0.00000 7.77016
|
|
108 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10D 0 0.00000 0.00000 -0.11994 0.00000 -0.10700
|
|
110 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10D+2 0.00000 0.00000 -0.13448 0.00000 -0.29454
|
|
113 10D-2 0.07080 0.04629 0.00000 -0.14039 0.00000
|
|
114 11D 0 0.00000 0.00000 1.23405 0.00000 1.03281
|
|
115 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 11D+2 0.00000 0.00000 1.54088 0.00000 2.91311
|
|
118 11D-2 -0.49797 -0.42400 0.00000 1.42142 0.00000
|
|
119 12D 0 0.00000 0.00000 0.54224 0.00000 1.81496
|
|
120 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 12D+2 0.00000 0.00000 0.56117 0.00000 3.41844
|
|
123 12D-2 -1.85040 0.84107 0.00000 1.18940 0.00000
|
|
124 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 13F+1 -0.00278 0.00102 0.00000 0.02256 0.00000
|
|
126 13F-1 0.00000 0.00000 -0.03190 0.00000 -0.04624
|
|
127 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 13F+3 -0.01514 0.01000 0.00000 0.06184 0.00000
|
|
130 13F-3 0.00000 0.00000 -0.07803 0.00000 -0.01769
|
|
131 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 14F+1 -0.02937 0.08555 0.00000 0.16671 0.00000
|
|
133 14F-1 0.00000 0.00000 -0.09438 0.00000 -0.27886
|
|
134 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 14F+3 -0.49778 0.15982 0.00000 0.35916 0.00000
|
|
137 14F-3 0.00000 0.00000 0.33144 0.00000 -1.08634
|
|
138 15G 0 0.00000 0.00000 -0.01734 0.00000 -0.01835
|
|
139 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 15G+2 0.00000 0.00000 -0.00746 0.00000 -0.04764
|
|
142 15G-2 0.01841 -0.00457 0.00000 -0.01686 0.00000
|
|
143 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 15G+4 0.00000 0.00000 -0.01077 0.00000 -0.03888
|
|
146 15G-4 0.02901 -0.02798 0.00000 -0.05024 0.00000
|
|
147 3 H 1S 0.00000 -0.07388 0.04265 -0.01978 0.01142
|
|
148 2S 0.00000 0.23848 -0.13768 1.06174 -0.61299
|
|
149 3S 0.00000 -18.72333 10.80992 -27.78286 16.04044
|
|
150 4S 0.00000 -10.01329 5.78117 -12.95947 7.48215
|
|
151 5S 0.00000 0.30202 -0.17437 0.13262 -0.07657
|
|
152 6PX -0.08800 -0.14380 0.03588 0.05579 0.00184
|
|
153 6PY -0.15242 0.03588 -0.10236 0.00184 0.05791
|
|
154 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
155 7PX 0.81938 1.06490 -0.18728 -0.95195 0.32796
|
|
156 7PY 1.41920 -0.18728 0.84865 0.32796 -0.57325
|
|
157 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
158 8PX -2.31270 6.49767 -4.12621 12.38511 -8.89433
|
|
159 8PY -4.00571 -4.12621 1.73314 -8.89433 2.11483
|
|
160 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 9PX -0.75185 3.61070 -2.34471 5.63151 -3.70424
|
|
162 9PY -1.30224 -2.34471 0.90326 -3.70424 1.35423
|
|
163 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 10D 0 0.00000 -0.10387 0.05997 -0.09266 0.05350
|
|
165 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
167 10D+2 -0.06131 0.07828 0.00109 0.06675 -0.17893
|
|
168 10D-2 -0.03540 -0.08929 0.07828 -0.25600 0.06675
|
|
169 11D 0 0.00000 1.06872 -0.61702 0.89444 -0.51640
|
|
170 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
171 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
172 11D+2 0.43125 -0.85082 0.06722 -0.64592 1.79435
|
|
173 11D-2 0.24898 1.04966 -0.85082 2.54019 -0.64592
|
|
174 12D 0 0.00000 0.46959 -0.27112 1.57180 -0.90748
|
|
175 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
176 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
177 12D+2 1.60249 0.12120 0.77110 -0.96520 1.74666
|
|
178 12D-2 0.92520 0.63114 0.12120 2.86118 -0.96520
|
|
179 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
180 13F+1 0.00139 -0.02367 0.01425 -0.02904 0.02979
|
|
181 13F-1 0.00240 0.01425 -0.00721 0.02979 0.00536
|
|
182 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
183 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
184 13F+3 -0.01514 -0.00500 -0.00866 -0.03092 -0.05356
|
|
185 13F-3 0.00000 -0.06757 0.03901 -0.01532 0.00885
|
|
186 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
187 14F+1 0.01469 -0.04940 0.07791 -0.16747 0.19293
|
|
188 14F-1 0.02544 0.07791 0.04056 0.19293 0.05532
|
|
189 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
190 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
191 14F+3 -0.49778 -0.07991 -0.13841 -0.17958 -0.31104
|
|
192 14F-3 0.00000 0.28704 -0.16572 -0.94080 0.54317
|
|
193 15G 0 0.00000 -0.01502 0.00867 -0.01589 0.00918
|
|
194 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
195 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
196 15G+2 -0.01594 0.00125 -0.00529 0.01333 -0.02456
|
|
197 15G-2 -0.00920 -0.00673 0.00125 -0.03995 0.01333
|
|
198 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
199 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
200 15G+4 0.02512 0.01678 0.01829 0.03859 0.02796
|
|
201 15G-4 -0.01450 0.00108 -0.01678 0.01660 -0.03859
|
|
202 4 H 1S 0.00000 0.07388 0.04265 0.01978 0.01142
|
|
203 2S 0.00000 -0.23848 -0.13768 -1.06174 -0.61299
|
|
204 3S 0.00000 18.72333 10.80992 27.78286 16.04044
|
|
205 4S 0.00000 10.01329 5.78117 12.95947 7.48215
|
|
206 5S 0.00000 -0.30202 -0.17437 -0.13262 -0.07657
|
|
207 6PX -0.08800 -0.14380 -0.03588 0.05579 -0.00184
|
|
208 6PY 0.15242 -0.03588 -0.10236 -0.00184 0.05791
|
|
209 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
210 7PX 0.81938 1.06490 0.18728 -0.95195 -0.32796
|
|
211 7PY -1.41920 0.18728 0.84865 -0.32796 -0.57325
|
|
212 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
213 8PX -2.31270 6.49767 4.12621 12.38511 8.89433
|
|
214 8PY 4.00571 4.12621 1.73314 8.89433 2.11483
|
|
215 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 9PX -0.75185 3.61070 2.34471 5.63151 3.70424
|
|
217 9PY 1.30224 2.34471 0.90326 3.70424 1.35423
|
|
218 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
219 10D 0 0.00000 0.10387 0.05997 0.09266 0.05350
|
|
220 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 10D+2 0.06131 -0.07828 0.00109 -0.06675 -0.17893
|
|
223 10D-2 -0.03540 -0.08929 -0.07828 -0.25600 -0.06675
|
|
224 11D 0 0.00000 -1.06872 -0.61702 -0.89444 -0.51640
|
|
225 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 11D+2 -0.43125 0.85082 0.06722 0.64592 1.79435
|
|
228 11D-2 0.24898 1.04966 0.85082 2.54019 0.64592
|
|
229 12D 0 0.00000 -0.46959 -0.27112 -1.57180 -0.90748
|
|
230 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 12D+2 -1.60249 -0.12120 0.77110 0.96520 1.74666
|
|
233 12D-2 0.92520 0.63114 -0.12120 2.86118 0.96520
|
|
234 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
235 13F+1 0.00139 -0.02367 -0.01425 -0.02904 -0.02979
|
|
236 13F-1 -0.00240 -0.01425 -0.00721 -0.02979 0.00536
|
|
237 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
238 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 13F+3 -0.01514 -0.00500 0.00866 -0.03092 0.05356
|
|
240 13F-3 0.00000 0.06757 0.03901 0.01532 0.00885
|
|
241 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
242 14F+1 0.01469 -0.04940 -0.07791 -0.16747 -0.19293
|
|
243 14F-1 -0.02544 -0.07791 0.04056 -0.19293 0.05532
|
|
244 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
245 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
246 14F+3 -0.49778 -0.07991 0.13841 -0.17958 0.31104
|
|
247 14F-3 0.00000 -0.28704 -0.16572 0.94080 0.54317
|
|
248 15G 0 0.00000 0.01502 0.00867 0.01589 0.00918
|
|
249 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
250 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 15G+2 0.01594 -0.00125 -0.00529 -0.01333 -0.02456
|
|
252 15G-2 -0.00920 -0.00673 -0.00125 -0.03995 -0.01333
|
|
253 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+4 -0.02512 -0.01678 0.01829 -0.03859 0.02796
|
|
256 15G-4 -0.01450 0.00108 0.01678 0.01660 0.03859
|
|
136 137 138 139 140
|
|
(A2")--V (E")--V (E")--V (E')--V (E')--V
|
|
Eigenvalues -- 7.27845 7.33488 7.33488 7.52374 7.52374
|
|
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
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|
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 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.09185
|
|
8 7PY 0.00000 0.00000 0.00000 0.09185 0.00000
|
|
9 7PZ 0.32461 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 -0.86531
|
|
11 8PY 0.00000 0.00000 0.00000 -0.86531 0.00000
|
|
12 8PZ -2.31084 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 8.82384
|
|
14 9PY 0.00000 0.00000 0.00000 8.82384 0.00000
|
|
15 9PZ 13.49806 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 1.07297
|
|
17 10PY 0.00000 0.00000 0.00000 1.07297 0.00000
|
|
18 10PZ 1.77758 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.18333
|
|
20 11PY 0.00000 0.00000 0.00000 0.18333 0.00000
|
|
21 11PZ 0.15745 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.01054 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.01054 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.02966 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.02966
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.59554 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.59554 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.12970 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.12970
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 8.39537 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 8.39537 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 9.95924 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 9.95924
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.96930 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.96930 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 2.18742 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 2.18742
|
|
42 16F 0 0.21962 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 -0.00456
|
|
44 16F-1 0.00000 0.00000 0.00000 -0.00456 0.00000
|
|
45 16F+2 0.00000 0.00000 0.17534 0.00000 0.00000
|
|
46 16F-2 0.00000 0.17534 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 -4.12895 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 -0.81261
|
|
51 17F-1 0.00000 0.00000 0.00000 -0.81261 0.00000
|
|
52 17F+2 0.00000 0.00000 -3.30467 0.00000 0.00000
|
|
53 17F-2 0.00000 -3.30467 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 -2.22690 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 -0.78987
|
|
58 18F-1 0.00000 0.00000 0.00000 -0.78987 0.00000
|
|
59 18F+2 0.00000 0.00000 -2.03980 0.00000 0.00000
|
|
60 18F-2 0.00000 -2.03980 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 -0.02700 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 -0.02700 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.01253 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.01253
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 -0.02556 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.10403 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 -0.10403
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 -1.78105 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 -1.78105 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 -1.00650 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 -1.00650
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 -2.71499 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 1.44339 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 -1.44339
|
|
81 21H 0 0.23225 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.10471
|
|
83 21H-1 0.00000 0.00000 0.00000 0.10471 0.00000
|
|
84 21H+2 0.00000 0.00000 0.26335 0.00000 0.00000
|
|
85 21H-2 0.00000 0.26335 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.28032 0.00000 0.00000
|
|
89 21H-4 0.00000 -0.28032 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.54755
|
|
91 21H-5 0.00000 0.00000 0.00000 -0.54755 0.00000
|
|
92 2 H 1S 0.00000 0.00000 0.00000 0.04051 0.00000
|
|
93 2S 0.00000 0.00000 0.00000 0.64777 0.00000
|
|
94 3S 0.00000 0.00000 0.00000 0.51361 0.00000
|
|
95 4S 0.00000 0.00000 0.00000 0.54516 0.00000
|
|
96 5S 0.00000 0.00000 0.00000 -0.11671 0.00000
|
|
97 6PX 0.00000 0.00000 0.00000 0.00000 -0.18341
|
|
98 6PY 0.00000 0.00000 0.00000 0.07354 0.00000
|
|
99 6PZ -0.08855 0.00000 -0.15623 0.00000 0.00000
|
|
100 7PX 0.00000 0.00000 0.00000 0.00000 1.89578
|
|
101 7PY 0.00000 0.00000 0.00000 -0.72442 0.00000
|
|
102 7PZ 0.90536 0.00000 1.56392 0.00000 0.00000
|
|
103 8PX 0.00000 0.00000 0.00000 0.00000 -7.58096
|
|
104 8PY 0.00000 0.00000 0.00000 0.64572 0.00000
|
|
105 8PZ -5.43963 0.00000 -7.30066 0.00000 0.00000
|
|
106 9PX 0.00000 0.00000 0.00000 0.00000 -3.04013
|
|
107 9PY 0.00000 0.00000 0.00000 -0.09685 0.00000
|
|
108 9PZ -1.45045 0.00000 -2.02350 0.00000 0.00000
|
|
109 10D 0 0.00000 0.00000 0.00000 -0.00840 0.00000
|
|
110 10D+1 0.00000 -0.00633 0.00000 0.00000 0.00000
|
|
111 10D-1 -0.21741 0.00000 -0.26108 0.00000 0.00000
|
|
112 10D+2 0.00000 0.00000 0.00000 -0.02484 0.00000
|
|
113 10D-2 0.00000 0.00000 0.00000 0.00000 -0.16469
|
|
114 11D 0 0.00000 0.00000 0.00000 -0.07560 0.00000
|
|
115 11D+1 0.00000 -0.03179 0.00000 0.00000 0.00000
|
|
116 11D-1 1.92971 0.00000 2.33057 0.00000 0.00000
|
|
117 11D+2 0.00000 0.00000 0.00000 0.14140 0.00000
|
|
118 11D-2 0.00000 0.00000 0.00000 0.00000 1.83603
|
|
119 12D 0 0.00000 0.00000 0.00000 0.52202 0.00000
|
|
120 12D+1 0.00000 0.06175 0.00000 0.00000 0.00000
|
|
121 12D-1 2.63729 0.00000 3.63843 0.00000 0.00000
|
|
122 12D+2 0.00000 0.00000 0.00000 -0.08382 0.00000
|
|
123 12D-2 0.00000 0.00000 0.00000 0.00000 4.46394
|
|
124 13F 0 0.00027 0.00000 -0.02428 0.00000 0.00000
|
|
125 13F+1 0.00000 0.00000 0.00000 0.00000 -0.01180
|
|
126 13F-1 0.00000 0.00000 0.00000 0.01312 0.00000
|
|
127 13F+2 -0.01557 0.00000 -0.02734 0.00000 0.00000
|
|
128 13F-2 0.00000 0.02788 0.00000 0.00000 0.00000
|
|
129 13F+3 0.00000 0.00000 0.00000 0.00000 -0.00391
|
|
130 13F-3 0.00000 0.00000 0.00000 -0.00793 0.00000
|
|
131 14F 0 0.75649 0.00000 1.17022 0.00000 0.00000
|
|
132 14F+1 0.00000 0.00000 0.00000 0.00000 0.61770
|
|
133 14F-1 0.00000 0.00000 0.00000 -0.19180 0.00000
|
|
134 14F+2 1.17141 0.00000 1.50242 0.00000 0.00000
|
|
135 14F-2 0.00000 0.01017 0.00000 0.00000 0.00000
|
|
136 14F+3 0.00000 0.00000 0.00000 0.00000 1.82245
|
|
137 14F-3 0.00000 0.00000 0.00000 0.18137 0.00000
|
|
138 15G 0 0.00000 0.00000 0.00000 -0.00497 0.00000
|
|
139 15G+1 0.00000 -0.01073 0.00000 0.00000 0.00000
|
|
140 15G-1 -0.04374 0.00000 -0.04575 0.00000 0.00000
|
|
141 15G+2 0.00000 0.00000 0.00000 -0.00861 0.00000
|
|
142 15G-2 0.00000 0.00000 0.00000 0.00000 -0.00319
|
|
143 15G+3 0.00000 0.01773 0.00000 0.00000 0.00000
|
|
144 15G-3 -0.03585 0.00000 -0.03426 0.00000 0.00000
|
|
145 15G+4 0.00000 0.00000 0.00000 0.00956 0.00000
|
|
146 15G-4 0.00000 0.00000 0.00000 0.00000 -0.06622
|
|
147 3 H 1S 0.00000 0.00000 0.00000 -0.02026 0.03508
|
|
148 2S 0.00000 0.00000 0.00000 -0.32388 0.56098
|
|
149 3S 0.00000 0.00000 0.00000 -0.25681 0.44480
|
|
150 4S 0.00000 0.00000 0.00000 -0.27258 0.47212
|
|
151 5S 0.00000 0.00000 0.00000 0.05835 -0.10107
|
|
152 6PX 0.00000 0.00000 0.00000 -0.11126 0.00930
|
|
153 6PY 0.00000 0.00000 0.00000 -0.11917 -0.11126
|
|
154 6PZ -0.08855 -0.13530 0.07812 0.00000 0.00000
|
|
155 7PX 0.00000 0.00000 0.00000 1.13458 -0.06937
|
|
156 7PY 0.00000 0.00000 0.00000 1.24073 1.13458
|
|
157 7PZ 0.90536 1.35439 -0.78196 0.00000 0.00000
|
|
158 8PX 0.00000 0.00000 0.00000 -3.56226 -1.41095
|
|
159 8PY 0.00000 0.00000 0.00000 -5.52429 -3.56226
|
|
160 8PZ -5.43963 -6.32256 3.65033 0.00000 0.00000
|
|
161 9PX 0.00000 0.00000 0.00000 -1.27448 -0.83267
|
|
162 9PY 0.00000 0.00000 0.00000 -2.30431 -1.27448
|
|
163 9PZ -1.45045 -1.75241 1.01175 0.00000 0.00000
|
|
164 10D 0 0.00000 0.00000 0.00000 0.00420 -0.00727
|
|
165 10D+1 -0.18828 -0.19739 0.11031 0.00000 0.00000
|
|
166 10D-1 0.10870 0.11031 -0.07002 0.00000 0.00000
|
|
167 10D+2 0.00000 0.00000 0.00000 -0.12972 -0.06056
|
|
168 10D-2 0.00000 0.00000 0.00000 -0.06056 -0.05980
|
|
169 11D 0 0.00000 0.00000 0.00000 0.03780 -0.06547
|
|
170 11D+1 1.67117 1.73998 -1.02293 0.00000 0.00000
|
|
171 11D-1 -0.96485 -1.02293 0.55880 0.00000 0.00000
|
|
172 11D+2 0.00000 0.00000 0.00000 1.41238 0.73380
|
|
173 11D-2 0.00000 0.00000 0.00000 0.73380 0.56506
|
|
174 12D 0 0.00000 0.00000 0.00000 -0.26101 0.45208
|
|
175 12D+1 2.28396 2.74426 -1.54875 0.00000 0.00000
|
|
176 12D-1 -1.31865 -1.54875 0.95592 0.00000 0.00000
|
|
177 12D+2 0.00000 0.00000 0.00000 3.32700 1.96924
|
|
178 12D-2 0.00000 0.00000 0.00000 1.96924 1.05312
|
|
179 13F 0 0.00027 -0.02103 0.01214 0.00000 0.00000
|
|
180 13F+1 0.00000 0.00000 0.00000 -0.01079 0.00689
|
|
181 13F-1 0.00000 0.00000 0.00000 -0.00557 -0.01079
|
|
182 13F+2 0.00778 0.02391 0.01408 0.00000 0.00000
|
|
183 13F-2 -0.01348 -0.01353 0.02391 0.00000 0.00000
|
|
184 13F+3 0.00000 0.00000 0.00000 0.00338 0.00195
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|
185 13F-3 0.00000 0.00000 0.00000 0.00396 -0.00686
|
|
186 14F 0 0.75649 1.01344 -0.58511 0.00000 0.00000
|
|
187 14F+1 0.00000 0.00000 0.00000 0.35052 0.01058
|
|
188 14F-1 0.00000 0.00000 0.00000 0.41533 0.35052
|
|
189 14F+2 -0.58571 -0.64616 0.38323 0.00000 0.00000
|
|
190 14F-2 1.01447 1.12936 -0.64616 0.00000 0.00000
|
|
191 14F+3 0.00000 0.00000 0.00000 -1.57829 -0.91122
|
|
192 14F-3 0.00000 0.00000 0.00000 -0.09069 0.15707
|
|
193 15G 0 0.00000 0.00000 0.00000 0.00249 -0.00431
|
|
194 15G+1 -0.03788 -0.03700 0.01516 0.00000 0.00000
|
|
195 15G-1 0.02187 0.01516 -0.01949 0.00000 0.00000
|
|
196 15G+2 0.00000 0.00000 0.00000 -0.00454 0.00235
|
|
197 15G-2 0.00000 0.00000 0.00000 0.00235 -0.00726
|
|
198 15G+3 0.00000 -0.00887 -0.01536 0.00000 0.00000
|
|
199 15G-3 -0.03585 -0.02967 0.01713 0.00000 0.00000
|
|
200 15G+4 0.00000 0.00000 0.00000 0.05206 0.02453
|
|
201 15G-4 0.00000 0.00000 0.00000 -0.02453 -0.02373
|
|
202 4 H 1S 0.00000 0.00000 0.00000 -0.02026 -0.03508
|
|
203 2S 0.00000 0.00000 0.00000 -0.32388 -0.56098
|
|
204 3S 0.00000 0.00000 0.00000 -0.25681 -0.44480
|
|
205 4S 0.00000 0.00000 0.00000 -0.27258 -0.47212
|
|
206 5S 0.00000 0.00000 0.00000 0.05835 0.10107
|
|
207 6PX 0.00000 0.00000 0.00000 0.11126 0.00930
|
|
208 6PY 0.00000 0.00000 0.00000 -0.11917 0.11126
|
|
209 6PZ -0.08855 0.13530 0.07812 0.00000 0.00000
|
|
210 7PX 0.00000 0.00000 0.00000 -1.13458 -0.06937
|
|
211 7PY 0.00000 0.00000 0.00000 1.24073 -1.13458
|
|
212 7PZ 0.90536 -1.35439 -0.78196 0.00000 0.00000
|
|
213 8PX 0.00000 0.00000 0.00000 3.56226 -1.41095
|
|
214 8PY 0.00000 0.00000 0.00000 -5.52429 3.56226
|
|
215 8PZ -5.43963 6.32256 3.65033 0.00000 0.00000
|
|
216 9PX 0.00000 0.00000 0.00000 1.27448 -0.83267
|
|
217 9PY 0.00000 0.00000 0.00000 -2.30431 1.27448
|
|
218 9PZ -1.45045 1.75241 1.01175 0.00000 0.00000
|
|
219 10D 0 0.00000 0.00000 0.00000 0.00420 0.00727
|
|
220 10D+1 0.18828 -0.19739 -0.11031 0.00000 0.00000
|
|
221 10D-1 0.10870 -0.11031 -0.07002 0.00000 0.00000
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|
222 10D+2 0.00000 0.00000 0.00000 -0.12972 0.06056
|
|
223 10D-2 0.00000 0.00000 0.00000 0.06056 -0.05980
|
|
224 11D 0 0.00000 0.00000 0.00000 0.03780 0.06547
|
|
225 11D+1 -1.67117 1.73998 1.02293 0.00000 0.00000
|
|
226 11D-1 -0.96485 1.02293 0.55880 0.00000 0.00000
|
|
227 11D+2 0.00000 0.00000 0.00000 1.41238 -0.73380
|
|
228 11D-2 0.00000 0.00000 0.00000 -0.73380 0.56506
|
|
229 12D 0 0.00000 0.00000 0.00000 -0.26101 -0.45208
|
|
230 12D+1 -2.28396 2.74426 1.54875 0.00000 0.00000
|
|
231 12D-1 -1.31865 1.54875 0.95592 0.00000 0.00000
|
|
232 12D+2 0.00000 0.00000 0.00000 3.32700 -1.96924
|
|
233 12D-2 0.00000 0.00000 0.00000 -1.96924 1.05312
|
|
234 13F 0 0.00027 0.02103 0.01214 0.00000 0.00000
|
|
235 13F+1 0.00000 0.00000 0.00000 0.01079 0.00689
|
|
236 13F-1 0.00000 0.00000 0.00000 -0.00557 0.01079
|
|
237 13F+2 0.00778 -0.02391 0.01408 0.00000 0.00000
|
|
238 13F-2 0.01348 -0.01353 -0.02391 0.00000 0.00000
|
|
239 13F+3 0.00000 0.00000 0.00000 -0.00338 0.00195
|
|
240 13F-3 0.00000 0.00000 0.00000 0.00396 0.00686
|
|
241 14F 0 0.75649 -1.01344 -0.58511 0.00000 0.00000
|
|
242 14F+1 0.00000 0.00000 0.00000 -0.35052 0.01058
|
|
243 14F-1 0.00000 0.00000 0.00000 0.41533 -0.35052
|
|
244 14F+2 -0.58571 0.64616 0.38323 0.00000 0.00000
|
|
245 14F-2 -1.01447 1.12936 0.64616 0.00000 0.00000
|
|
246 14F+3 0.00000 0.00000 0.00000 1.57829 -0.91122
|
|
247 14F-3 0.00000 0.00000 0.00000 -0.09069 -0.15707
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|
248 15G 0 0.00000 0.00000 0.00000 0.00249 0.00431
|
|
249 15G+1 0.03788 -0.03700 -0.01516 0.00000 0.00000
|
|
250 15G-1 0.02187 -0.01516 -0.01949 0.00000 0.00000
|
|
251 15G+2 0.00000 0.00000 0.00000 -0.00454 -0.00235
|
|
252 15G-2 0.00000 0.00000 0.00000 -0.00235 -0.00726
|
|
253 15G+3 0.00000 -0.00887 0.01536 0.00000 0.00000
|
|
254 15G-3 -0.03585 0.02967 0.01713 0.00000 0.00000
|
|
255 15G+4 0.00000 0.00000 0.00000 0.05206 -0.02453
|
|
256 15G-4 0.00000 0.00000 0.00000 0.02453 -0.02373
|
|
141 142 143 144 145
|
|
(A1')--V (A2')--V (E')--V (E')--V (A2")--V
|
|
Eigenvalues -- 7.84994 7.98645 8.24590 8.24590 8.75237
|
|
1 1 C 1S -0.06187 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.14824 0.00000 0.00000 0.00000 0.00000
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|
3 3S -1.33663 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 10.16518 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 1.28056 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.34495 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 -0.21161 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 -0.21161 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 -1.39765
|
|
10 8PX 0.00000 0.00000 -1.43906 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 -1.43906 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 1.96076
|
|
13 9PX 0.00000 0.00000 0.02536 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.02536 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 -0.39059
|
|
16 10PX 0.00000 0.00000 0.31155 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.31155 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.59741
|
|
19 11PX 0.00000 0.00000 -0.05514 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 -0.05514 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.18860
|
|
22 12D 0 0.16039 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 -0.05438 0.00000
|
|
26 12D-2 0.00000 0.00000 -0.05438 0.00000 0.00000
|
|
27 13D 0 -1.25215 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.24049 0.00000
|
|
31 13D-2 0.00000 0.00000 0.24049 0.00000 0.00000
|
|
32 14D 0 0.28671 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 12.14783 0.00000
|
|
36 14D-2 0.00000 0.00000 12.14783 0.00000 0.00000
|
|
37 15D 0 0.23281 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.45581 0.00000
|
|
41 15D-2 0.00000 0.00000 0.45581 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 -0.06274
|
|
43 16F+1 0.00000 0.00000 0.15713 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.15713 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 -0.15134 0.00000 0.00000 0.00000
|
|
48 16F-3 -0.15341 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 -0.59638
|
|
50 17F+1 0.00000 0.00000 -0.67065 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 -0.67065 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 4.69437 0.00000 0.00000 0.00000
|
|
55 17F-3 0.79695 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 -0.15096
|
|
57 18F+1 0.00000 0.00000 -0.07878 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 -0.07878 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.99141 0.00000 0.00000 0.00000
|
|
62 18F-3 0.65183 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.21033 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 -0.11777 0.00000
|
|
67 19G-2 0.00000 0.00000 -0.11777 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.30045
|
|
70 19G+4 0.00000 0.00000 0.00000 -0.38133 0.00000
|
|
71 19G-4 0.00000 0.00000 0.38133 0.00000 0.00000
|
|
72 20G 0 -0.13070 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 -1.31570 0.00000
|
|
76 20G-2 0.00000 0.00000 -1.31570 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 -0.63259
|
|
79 20G+4 0.00000 0.00000 0.00000 5.56886 0.00000
|
|
80 20G-4 0.00000 0.00000 -5.56886 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.44794
|
|
82 21H+1 0.00000 0.00000 -0.08752 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 -0.08752 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.28799 0.00000 0.00000 0.00000
|
|
87 21H-3 0.27333 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.28190 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 -0.28190 0.00000
|
|
92 2 H 1S 0.08572 0.00000 0.00000 -0.04657 0.00000
|
|
93 2S 1.25192 0.00000 0.00000 -3.04693 0.00000
|
|
94 3S -1.90450 0.00000 0.00000 9.56261 0.00000
|
|
95 4S -1.23537 0.00000 0.00000 0.51496 0.00000
|
|
96 5S 0.08189 0.00000 0.00000 0.15326 0.00000
|
|
97 6PX 0.00000 0.04238 0.01085 0.00000 0.00000
|
|
98 6PY 0.14567 0.00000 0.00000 -0.15722 0.00000
|
|
99 6PZ 0.00000 0.00000 0.00000 0.00000 0.00867
|
|
100 7PX 0.00000 -0.35153 -0.03177 0.00000 0.00000
|
|
101 7PY -1.44006 0.00000 0.00000 1.86364 0.00000
|
|
102 7PZ 0.00000 0.00000 0.00000 0.00000 -0.12957
|
|
103 8PX 0.00000 2.90049 -7.80474 0.00000 0.00000
|
|
104 8PY 2.99861 0.00000 0.00000 -6.10754 0.00000
|
|
105 8PZ 0.00000 0.00000 0.00000 0.00000 -0.51929
|
|
106 9PX 0.00000 0.50100 -1.11050 0.00000 0.00000
|
|
107 9PY 0.89769 0.00000 0.00000 -0.99676 0.00000
|
|
108 9PZ 0.00000 0.00000 0.00000 0.00000 0.03039
|
|
109 10D 0 -0.04431 0.00000 0.00000 0.11257 0.00000
|
|
110 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10D-1 0.00000 0.00000 0.00000 0.00000 -0.01549
|
|
112 10D+2 -0.03612 0.00000 0.00000 0.02934 0.00000
|
|
113 10D-2 0.00000 0.19466 -0.24006 0.00000 0.00000
|
|
114 11D 0 0.44569 0.00000 0.00000 -1.16260 0.00000
|
|
115 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 11D-1 0.00000 0.00000 0.00000 0.00000 0.45211
|
|
117 11D+2 0.39779 0.00000 0.00000 -0.02319 0.00000
|
|
118 11D-2 0.00000 -1.62697 3.01125 0.00000 0.00000
|
|
119 12D 0 0.73132 0.00000 0.00000 -0.96755 0.00000
|
|
120 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 12D-1 0.00000 0.00000 0.00000 0.00000 0.01551
|
|
122 12D+2 1.18678 0.00000 0.00000 -0.67270 0.00000
|
|
123 12D-2 0.00000 -1.29564 2.92995 0.00000 0.00000
|
|
124 13F 0 0.00000 0.00000 0.00000 0.00000 -0.03259
|
|
125 13F+1 0.00000 -0.00330 0.01602 0.00000 0.00000
|
|
126 13F-1 0.04767 0.00000 0.00000 -0.01607 0.00000
|
|
127 13F+2 0.00000 0.00000 0.00000 0.00000 -0.00544
|
|
128 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 13F+3 0.00000 0.08655 0.03373 0.00000 0.00000
|
|
130 13F-3 -0.00725 0.00000 0.00000 0.06342 0.00000
|
|
131 14F 0 0.00000 0.00000 0.00000 0.00000 0.13140
|
|
132 14F+1 0.00000 -0.15256 0.14128 0.00000 0.00000
|
|
133 14F-1 -0.61065 0.00000 0.00000 0.58987 0.00000
|
|
134 14F+2 0.00000 0.00000 0.00000 0.00000 0.17856
|
|
135 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 14F+3 0.00000 -1.15161 1.24587 0.00000 0.00000
|
|
137 14F-3 -0.46373 0.00000 0.00000 -0.56163 0.00000
|
|
138 15G 0 -0.00822 0.00000 0.00000 0.04710 0.00000
|
|
139 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 15G-1 0.00000 0.00000 0.00000 0.00000 0.05401
|
|
141 15G+2 0.00284 0.00000 0.00000 0.01540 0.00000
|
|
142 15G-2 0.00000 0.04284 -0.03016 0.00000 0.00000
|
|
143 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 15G-3 0.00000 0.00000 0.00000 0.00000 0.01073
|
|
145 15G+4 -0.03727 0.00000 0.00000 0.02074 0.00000
|
|
146 15G-4 0.00000 -0.00102 -0.03250 0.00000 0.00000
|
|
147 3 H 1S 0.08572 0.00000 -0.04033 0.02329 0.00000
|
|
148 2S 1.25192 0.00000 -2.63872 1.52346 0.00000
|
|
149 3S -1.90450 0.00000 8.28146 -4.78130 0.00000
|
|
150 4S -1.23537 0.00000 0.44597 -0.25748 0.00000
|
|
151 5S 0.08189 0.00000 0.13273 -0.07663 0.00000
|
|
152 6PX 0.12615 -0.02119 -0.11520 0.07277 0.00000
|
|
153 6PY -0.07283 -0.03670 0.07277 -0.03117 0.00000
|
|
154 6PZ 0.00000 0.00000 0.00000 0.00000 0.00867
|
|
155 7PX -1.24713 0.17577 1.38979 -0.82074 0.00000
|
|
156 7PY 0.72003 0.30444 -0.82074 0.44208 0.00000
|
|
157 7PZ 0.00000 0.00000 0.00000 0.00000 -0.12957
|
|
158 8PX 2.59687 -1.45024 -6.53184 -0.73491 0.00000
|
|
159 8PY -1.49930 -2.51189 -0.73491 -7.38044 0.00000
|
|
160 8PZ 0.00000 0.00000 0.00000 0.00000 -0.51929
|
|
161 9PX 0.77743 -0.25050 -1.02519 -0.04925 0.00000
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|
162 9PY -0.44885 -0.43388 -0.04925 -1.08207 0.00000
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163 9PZ 0.00000 0.00000 0.00000 0.00000 0.03039
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164 10D 0 -0.04431 0.00000 0.09749 -0.05628 0.00000
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165 10D+1 0.00000 0.00000 0.00000 0.00000 -0.01341
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166 10D-1 0.00000 0.00000 0.00000 0.00000 0.00774
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167 10D+2 0.01806 -0.16858 -0.11665 -0.17271 0.00000
|
|
168 10D-2 -0.03129 -0.09733 -0.03801 -0.11665 0.00000
|
|
169 11D 0 0.44569 0.00000 -1.00684 0.58130 0.00000
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|
170 11D+1 0.00000 0.00000 0.00000 0.00000 0.39154
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|
171 11D-1 0.00000 0.00000 0.00000 0.00000 -0.22606
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|
172 11D+2 -0.19890 1.40900 1.31395 2.25264 0.00000
|
|
173 11D-2 0.34450 0.81349 0.73542 1.31395 0.00000
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174 12D 0 0.73132 0.00000 -0.83792 0.48377 0.00000
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|
175 12D+1 0.00000 0.00000 0.00000 0.00000 0.01343
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|
176 12D-1 0.00000 0.00000 0.00000 0.00000 -0.00776
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177 12D+2 -0.59339 1.12206 1.55999 2.02929 0.00000
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|
178 12D-2 1.02778 0.64782 0.22796 1.55999 0.00000
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|
179 13F 0 0.00000 0.00000 0.00000 0.00000 -0.03259
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180 13F+1 0.04128 0.00165 -0.00805 0.01389 0.00000
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|
181 13F-1 -0.02383 0.00286 0.01389 0.00799 0.00000
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182 13F+2 0.00000 0.00000 0.00000 0.00000 0.00272
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|
183 13F-2 0.00000 0.00000 0.00000 0.00000 -0.00471
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184 13F+3 0.00000 0.08655 -0.01686 -0.02921 0.00000
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|
185 13F-3 -0.00725 0.00000 0.05492 -0.03171 0.00000
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186 14F 0 0.00000 0.00000 0.00000 0.00000 0.13140
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187 14F+1 -0.52884 0.07628 0.47772 -0.19424 0.00000
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188 14F-1 0.30532 0.13212 -0.19424 0.25343 0.00000
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|
189 14F+2 0.00000 0.00000 0.00000 0.00000 -0.08928
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190 14F-2 0.00000 0.00000 0.00000 0.00000 0.15464
|
|
191 14F+3 0.00000 -1.15161 -0.62294 -1.07896 0.00000
|
|
192 14F-3 -0.46373 0.00000 -0.48638 0.28081 0.00000
|
|
193 15G 0 -0.00822 0.00000 0.04079 -0.02355 0.00000
|
|
194 15G+1 0.00000 0.00000 0.00000 0.00000 0.04677
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|
195 15G-1 0.00000 0.00000 0.00000 0.00000 -0.02700
|
|
196 15G+2 -0.00142 -0.03710 -0.01973 -0.01877 0.00000
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|
197 15G-2 0.00246 -0.02142 0.00401 -0.01973 0.00000
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198 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
199 15G-3 0.00000 0.00000 0.00000 0.00000 0.01073
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|
200 15G+4 0.01863 -0.00089 0.00509 0.02956 0.00000
|
|
201 15G-4 0.03227 0.00051 -0.02368 -0.00509 0.00000
|
|
202 4 H 1S 0.08572 0.00000 0.04033 0.02329 0.00000
|
|
203 2S 1.25192 0.00000 2.63872 1.52346 0.00000
|
|
204 3S -1.90450 0.00000 -8.28146 -4.78130 0.00000
|
|
205 4S -1.23537 0.00000 -0.44597 -0.25748 0.00000
|
|
206 5S 0.08189 0.00000 -0.13273 -0.07663 0.00000
|
|
207 6PX -0.12615 -0.02119 -0.11520 -0.07277 0.00000
|
|
208 6PY -0.07283 0.03670 -0.07277 -0.03117 0.00000
|
|
209 6PZ 0.00000 0.00000 0.00000 0.00000 0.00867
|
|
210 7PX 1.24713 0.17577 1.38979 0.82074 0.00000
|
|
211 7PY 0.72003 -0.30444 0.82074 0.44208 0.00000
|
|
212 7PZ 0.00000 0.00000 0.00000 0.00000 -0.12957
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213 8PX -2.59687 -1.45024 -6.53184 0.73491 0.00000
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|
214 8PY -1.49930 2.51189 0.73491 -7.38044 0.00000
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|
215 8PZ 0.00000 0.00000 0.00000 0.00000 -0.51929
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|
216 9PX -0.77743 -0.25050 -1.02519 0.04925 0.00000
|
|
217 9PY -0.44885 0.43388 0.04925 -1.08207 0.00000
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|
218 9PZ 0.00000 0.00000 0.00000 0.00000 0.03039
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219 10D 0 -0.04431 0.00000 -0.09749 -0.05628 0.00000
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220 10D+1 0.00000 0.00000 0.00000 0.00000 0.01341
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221 10D-1 0.00000 0.00000 0.00000 0.00000 0.00774
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222 10D+2 0.01806 0.16858 0.11665 -0.17271 0.00000
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|
223 10D-2 0.03129 -0.09733 -0.03801 0.11665 0.00000
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224 11D 0 0.44569 0.00000 1.00684 0.58130 0.00000
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|
225 11D+1 0.00000 0.00000 0.00000 0.00000 -0.39154
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|
226 11D-1 0.00000 0.00000 0.00000 0.00000 -0.22606
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|
227 11D+2 -0.19890 -1.40900 -1.31395 2.25264 0.00000
|
|
228 11D-2 -0.34450 0.81349 0.73542 -1.31395 0.00000
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|
229 12D 0 0.73132 0.00000 0.83792 0.48377 0.00000
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|
230 12D+1 0.00000 0.00000 0.00000 0.00000 -0.01343
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231 12D-1 0.00000 0.00000 0.00000 0.00000 -0.00776
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232 12D+2 -0.59339 -1.12206 -1.55999 2.02929 0.00000
|
|
233 12D-2 -1.02778 0.64782 0.22796 -1.55999 0.00000
|
|
234 13F 0 0.00000 0.00000 0.00000 0.00000 -0.03259
|
|
235 13F+1 -0.04128 0.00165 -0.00805 -0.01389 0.00000
|
|
236 13F-1 -0.02383 -0.00286 -0.01389 0.00799 0.00000
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237 13F+2 0.00000 0.00000 0.00000 0.00000 0.00272
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238 13F-2 0.00000 0.00000 0.00000 0.00000 0.00471
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239 13F+3 0.00000 0.08655 -0.01686 0.02921 0.00000
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|
240 13F-3 -0.00725 0.00000 -0.05492 -0.03171 0.00000
|
|
241 14F 0 0.00000 0.00000 0.00000 0.00000 0.13140
|
|
242 14F+1 0.52884 0.07628 0.47772 0.19424 0.00000
|
|
243 14F-1 0.30532 -0.13212 0.19424 0.25343 0.00000
|
|
244 14F+2 0.00000 0.00000 0.00000 0.00000 -0.08928
|
|
245 14F-2 0.00000 0.00000 0.00000 0.00000 -0.15464
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246 14F+3 0.00000 -1.15161 -0.62294 1.07896 0.00000
|
|
247 14F-3 -0.46373 0.00000 0.48638 0.28081 0.00000
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248 15G 0 -0.00822 0.00000 -0.04079 -0.02355 0.00000
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249 15G+1 0.00000 0.00000 0.00000 0.00000 -0.04677
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|
250 15G-1 0.00000 0.00000 0.00000 0.00000 -0.02700
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|
251 15G+2 -0.00142 0.03710 0.01973 -0.01877 0.00000
|
|
252 15G-2 -0.00246 -0.02142 0.00401 0.01973 0.00000
|
|
253 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
254 15G-3 0.00000 0.00000 0.00000 0.00000 0.01073
|
|
255 15G+4 0.01863 0.00089 -0.00509 0.02956 0.00000
|
|
256 15G-4 -0.03227 0.00051 -0.02368 0.00509 0.00000
|
|
146 147 148 149 150
|
|
(A2')--V (E")--V (E")--V (A2")--V (E')--V
|
|
Eigenvalues -- 8.76187 8.76876 8.76876 8.84561 9.03831
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
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7 7PX 0.00000 0.00000 0.00000 0.00000 0.15913
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8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
9 7PZ 0.00000 0.00000 0.00000 0.68328 0.00000
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|
10 8PX 0.00000 0.00000 0.00000 0.00000 -0.50914
|
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11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
12 8PZ 0.00000 0.00000 0.00000 -1.76750 0.00000
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|
13 9PX 0.00000 0.00000 0.00000 0.00000 9.51214
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 3.95620 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 1.01021
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.44905 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.14567
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.14421 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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23 12D+1 0.00000 0.04521 0.00000 0.00000 0.00000
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|
24 12D-1 0.00000 0.00000 0.04521 0.00000 0.00000
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25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.09121
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|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
28 13D+1 0.00000 -0.01135 0.00000 0.00000 0.00000
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|
29 13D-1 0.00000 0.00000 -0.01135 0.00000 0.00000
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|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 -0.38962
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32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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33 14D+1 0.00000 0.78408 0.00000 0.00000 0.00000
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34 14D-1 0.00000 0.00000 0.78408 0.00000 0.00000
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35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
36 14D-2 0.00000 0.00000 0.00000 0.00000 -3.34684
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37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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38 15D+1 0.00000 0.22367 0.00000 0.00000 0.00000
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|
39 15D-1 0.00000 0.00000 0.22367 0.00000 0.00000
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|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.07972
|
|
42 16F 0 0.00000 0.00000 0.00000 -0.31520 0.00000
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|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.10663
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|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 -0.29591 0.00000 0.00000
|
|
46 16F-2 0.00000 -0.29591 0.00000 0.00000 0.00000
|
|
47 16F+3 0.24154 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 -0.89864 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 -0.10024
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 -0.64654 0.00000 0.00000
|
|
53 17F-2 0.00000 -0.64654 0.00000 0.00000 0.00000
|
|
54 17F+3 2.10531 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 -1.09659 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.23484
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 -0.85064 0.00000 0.00000
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|
60 18F-2 0.00000 -0.85064 0.00000 0.00000 0.00000
|
|
61 18F+3 0.15392 0.00000 0.00000 0.00000 0.00000
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|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
64 19G+1 0.00000 0.00470 0.00000 0.00000 0.00000
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|
65 19G-1 0.00000 0.00000 0.00470 0.00000 0.00000
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|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.13602
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|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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71 19G-4 0.00000 0.00000 0.00000 0.00000 -0.21260
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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73 20G+1 0.00000 -0.46453 0.00000 0.00000 0.00000
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|
74 20G-1 0.00000 0.00000 -0.46453 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
76 20G-2 0.00000 0.00000 0.00000 0.00000 -0.67353
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|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
78 20G-3 0.00000 0.00000 0.00000 -1.27505 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.01774
|
|
81 21H 0 0.00000 0.00000 0.00000 1.09208 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 -1.19513
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 1.12648 0.00000 0.00000
|
|
85 21H-2 0.00000 1.12648 0.00000 0.00000 0.00000
|
|
86 21H+3 -1.00202 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 -0.17993 0.00000 0.00000
|
|
89 21H-4 0.00000 0.17993 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 -0.00028
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 6PX -0.02752 0.00000 0.00000 0.00000 -0.01193
|
|
98 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 6PZ 0.00000 0.00000 0.05243 0.04794 0.00000
|
|
100 7PX 0.32467 0.00000 0.00000 0.00000 0.08242
|
|
101 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 7PZ 0.00000 0.00000 -0.41400 -0.35379 0.00000
|
|
103 8PX 0.87268 0.00000 0.00000 0.00000 -0.08984
|
|
104 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 8PZ 0.00000 0.00000 -0.83147 -1.30802 0.00000
|
|
106 9PX 0.00266 0.00000 0.00000 0.00000 -0.18357
|
|
107 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9PZ 0.00000 0.00000 -0.31710 -0.46030 0.00000
|
|
109 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10D+1 0.00000 -0.05805 0.00000 0.00000 0.00000
|
|
111 10D-1 0.00000 0.00000 -0.10168 -0.10435 0.00000
|
|
112 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10D-2 0.12904 0.00000 0.00000 0.00000 -0.00057
|
|
114 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 11D+1 0.00000 0.29392 0.00000 0.00000 0.00000
|
|
116 11D-1 0.00000 0.00000 0.71228 0.75562 0.00000
|
|
117 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 11D-2 -1.01224 0.00000 0.00000 0.00000 0.00754
|
|
119 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 12D+1 0.00000 0.30177 0.00000 0.00000 0.00000
|
|
121 12D-1 0.00000 0.00000 0.06890 0.39875 0.00000
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|
122 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 12D-2 -0.15250 0.00000 0.00000 0.00000 0.18025
|
|
124 13F 0 0.00000 0.00000 -0.02209 0.00858 0.00000
|
|
125 13F+1 0.05596 0.00000 0.00000 0.00000 0.02394
|
|
126 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 13F+2 0.00000 0.00000 0.03804 0.04364 0.00000
|
|
128 13F-2 0.00000 0.07246 0.00000 0.00000 0.00000
|
|
129 13F+3 0.03240 0.00000 0.00000 0.00000 -0.02208
|
|
130 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 14F 0 0.00000 0.00000 0.13322 0.10670 0.00000
|
|
132 14F+1 -0.27340 0.00000 0.00000 0.00000 0.01509
|
|
133 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 14F+2 0.00000 0.00000 -0.00782 0.07212 0.00000
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|
135 14F-2 0.00000 -0.39460 0.00000 0.00000 0.00000
|
|
136 14F+3 -0.38703 0.00000 0.00000 0.00000 0.10768
|
|
137 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
138 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
139 15G+1 0.00000 0.04031 0.00000 0.00000 0.00000
|
|
140 15G-1 0.00000 0.00000 -0.00606 -0.03786 0.00000
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|
141 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
142 15G-2 -0.05198 0.00000 0.00000 0.00000 -0.02977
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|
143 15G+3 0.00000 -0.01721 0.00000 0.00000 0.00000
|
|
144 15G-3 0.00000 0.00000 -0.06867 -0.07285 0.00000
|
|
145 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 15G-4 0.04203 0.00000 0.00000 0.00000 0.01467
|
|
147 3 H 1S 0.00000 0.00000 0.00000 0.00000 -0.02552
|
|
148 2S 0.00000 0.00000 0.00000 0.00000 1.67231
|
|
149 3S 0.00000 0.00000 0.00000 0.00000 -7.29242
|
|
150 4S 0.00000 0.00000 0.00000 0.00000 -1.43931
|
|
151 5S 0.00000 0.00000 0.00000 0.00000 -0.17387
|
|
152 6PX 0.01376 0.00000 0.00000 0.00000 0.07047
|
|
153 6PY 0.02383 0.00000 0.00000 0.00000 -0.04757
|
|
154 6PZ 0.00000 0.04541 -0.02622 0.04794 0.00000
|
|
155 7PX -0.16233 0.00000 0.00000 0.00000 -0.89163
|
|
156 7PY -0.28117 0.00000 0.00000 0.00000 0.56237
|
|
157 7PZ 0.00000 -0.35853 0.20700 -0.35379 0.00000
|
|
158 8PX -0.43634 0.00000 0.00000 0.00000 4.01390
|
|
159 8PY -0.75576 0.00000 0.00000 0.00000 -2.36929
|
|
160 8PZ 0.00000 -0.72007 0.41573 -1.30802 0.00000
|
|
161 9PX -0.00133 0.00000 0.00000 0.00000 1.23083
|
|
162 9PY -0.00230 0.00000 0.00000 0.00000 -0.81660
|
|
163 9PZ 0.00000 -0.27461 0.15855 -0.46030 0.00000
|
|
164 10D 0 0.00000 0.00000 0.00000 0.00000 0.00211
|
|
165 10D+1 0.00000 -0.09077 0.01889 -0.09037 0.00000
|
|
166 10D-1 0.00000 0.01889 -0.06896 0.05217 0.00000
|
|
167 10D+2 -0.11175 0.00000 0.00000 0.00000 0.04985
|
|
168 10D-2 -0.06452 0.00000 0.00000 0.00000 -0.08691
|
|
169 11D 0 0.00000 0.00000 0.00000 0.00000 -0.09076
|
|
170 11D+1 0.00000 0.60769 -0.18116 0.65439 0.00000
|
|
171 11D-1 0.00000 -0.18116 0.39851 -0.37781 0.00000
|
|
172 11D+2 0.87662 0.00000 0.00000 0.00000 -0.30448
|
|
173 11D-2 0.50612 0.00000 0.00000 0.00000 0.53491
|
|
174 12D 0 0.00000 0.00000 0.00000 0.00000 0.29048
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|
175 12D+1 0.00000 0.12712 0.10083 0.34533 0.00000
|
|
176 12D-1 0.00000 0.10083 0.24355 -0.19938 0.00000
|
|
177 12D+2 0.13207 0.00000 0.00000 0.00000 -0.46859
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|
178 12D-2 0.07625 0.00000 0.00000 0.00000 0.99187
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|
179 13F 0 0.00000 -0.01913 0.01105 0.00858 0.00000
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|
180 13F+1 -0.02798 0.00000 0.00000 0.00000 -0.03979
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|
181 13F-1 -0.04846 0.00000 0.00000 0.00000 0.03680
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|
182 13F+2 0.00000 0.01490 0.06385 -0.02182 0.00000
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|
183 13F-2 0.00000 0.04664 0.01490 0.03779 0.00000
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|
184 13F+3 0.03240 0.00000 0.00000 0.00000 0.01104
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185 13F-3 0.00000 0.00000 0.00000 0.00000 0.04253
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|
186 14F 0 0.00000 0.11537 -0.06661 0.10670 0.00000
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|
187 14F+1 0.13670 0.00000 0.00000 0.00000 0.33850
|
|
188 14F-1 0.23677 0.00000 0.00000 0.00000 -0.18672
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|
189 14F+2 0.00000 -0.16748 -0.29791 -0.03606 0.00000
|
|
190 14F-2 0.00000 -0.10451 -0.16748 0.06245 0.00000
|
|
191 14F+3 -0.38703 0.00000 0.00000 0.00000 -0.05384
|
|
192 14F-3 0.00000 0.00000 0.00000 0.00000 -0.30688
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|
193 15G 0 0.00000 0.00000 0.00000 0.00000 -0.02672
|
|
194 15G+1 0.00000 0.00553 0.02008 -0.03279 0.00000
|
|
195 15G-1 0.00000 0.02008 0.02872 0.01893 0.00000
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|
196 15G+2 0.04502 0.00000 0.00000 0.00000 -0.01877
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|
197 15G-2 0.02599 0.00000 0.00000 0.00000 0.00274
|
|
198 15G+3 0.00000 0.00860 0.01490 0.00000 0.00000
|
|
199 15G-3 0.00000 -0.05947 0.03434 -0.07285 0.00000
|
|
200 15G+4 0.03639 0.00000 0.00000 0.00000 0.00254
|
|
201 15G-4 -0.02101 0.00000 0.00000 0.00000 0.01907
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|
202 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.02552
|
|
203 2S 0.00000 0.00000 0.00000 0.00000 -1.67231
|
|
204 3S 0.00000 0.00000 0.00000 0.00000 7.29242
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|
205 4S 0.00000 0.00000 0.00000 0.00000 1.43931
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|
206 5S 0.00000 0.00000 0.00000 0.00000 0.17387
|
|
207 6PX 0.01376 0.00000 0.00000 0.00000 0.07047
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|
208 6PY -0.02383 0.00000 0.00000 0.00000 0.04757
|
|
209 6PZ 0.00000 -0.04541 -0.02622 0.04794 0.00000
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|
210 7PX -0.16233 0.00000 0.00000 0.00000 -0.89163
|
|
211 7PY 0.28117 0.00000 0.00000 0.00000 -0.56237
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|
212 7PZ 0.00000 0.35853 0.20700 -0.35379 0.00000
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|
213 8PX -0.43634 0.00000 0.00000 0.00000 4.01390
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|
214 8PY 0.75576 0.00000 0.00000 0.00000 2.36929
|
|
215 8PZ 0.00000 0.72007 0.41573 -1.30802 0.00000
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|
216 9PX -0.00133 0.00000 0.00000 0.00000 1.23083
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|
217 9PY 0.00230 0.00000 0.00000 0.00000 0.81660
|
|
218 9PZ 0.00000 0.27461 0.15855 -0.46030 0.00000
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219 10D 0 0.00000 0.00000 0.00000 0.00000 -0.00211
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220 10D+1 0.00000 -0.09077 -0.01889 0.09037 0.00000
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|
221 10D-1 0.00000 -0.01889 -0.06896 0.05217 0.00000
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|
222 10D+2 0.11175 0.00000 0.00000 0.00000 -0.04985
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|
223 10D-2 -0.06452 0.00000 0.00000 0.00000 -0.08691
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|
224 11D 0 0.00000 0.00000 0.00000 0.00000 0.09076
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|
225 11D+1 0.00000 0.60769 0.18116 -0.65439 0.00000
|
|
226 11D-1 0.00000 0.18116 0.39851 -0.37781 0.00000
|
|
227 11D+2 -0.87662 0.00000 0.00000 0.00000 0.30448
|
|
228 11D-2 0.50612 0.00000 0.00000 0.00000 0.53491
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|
229 12D 0 0.00000 0.00000 0.00000 0.00000 -0.29048
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|
230 12D+1 0.00000 0.12712 -0.10083 -0.34533 0.00000
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|
231 12D-1 0.00000 -0.10083 0.24355 -0.19938 0.00000
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|
232 12D+2 -0.13207 0.00000 0.00000 0.00000 0.46859
|
|
233 12D-2 0.07625 0.00000 0.00000 0.00000 0.99187
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|
234 13F 0 0.00000 0.01913 0.01105 0.00858 0.00000
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|
235 13F+1 -0.02798 0.00000 0.00000 0.00000 -0.03979
|
|
236 13F-1 0.04846 0.00000 0.00000 0.00000 -0.03680
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237 13F+2 0.00000 -0.01490 0.06385 -0.02182 0.00000
|
|
238 13F-2 0.00000 0.04664 -0.01490 -0.03779 0.00000
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239 13F+3 0.03240 0.00000 0.00000 0.00000 0.01104
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|
240 13F-3 0.00000 0.00000 0.00000 0.00000 -0.04253
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|
241 14F 0 0.00000 -0.11537 -0.06661 0.10670 0.00000
|
|
242 14F+1 0.13670 0.00000 0.00000 0.00000 0.33850
|
|
243 14F-1 -0.23677 0.00000 0.00000 0.00000 0.18672
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|
244 14F+2 0.00000 0.16748 -0.29791 -0.03606 0.00000
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|
245 14F-2 0.00000 -0.10451 0.16748 -0.06245 0.00000
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246 14F+3 -0.38703 0.00000 0.00000 0.00000 -0.05384
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247 14F-3 0.00000 0.00000 0.00000 0.00000 0.30688
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248 15G 0 0.00000 0.00000 0.00000 0.00000 0.02672
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249 15G+1 0.00000 0.00553 -0.02008 0.03279 0.00000
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|
250 15G-1 0.00000 -0.02008 0.02872 0.01893 0.00000
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|
251 15G+2 -0.04502 0.00000 0.00000 0.00000 0.01877
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|
252 15G-2 0.02599 0.00000 0.00000 0.00000 0.00274
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|
253 15G+3 0.00000 0.00860 -0.01490 0.00000 0.00000
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|
254 15G-3 0.00000 0.05947 0.03434 -0.07285 0.00000
|
|
255 15G+4 -0.03639 0.00000 0.00000 0.00000 -0.00254
|
|
256 15G-4 -0.02101 0.00000 0.00000 0.00000 0.01907
|
|
151 152 153 154 155
|
|
(E')--V (A1')--V (E")--V (E")--V (A1')--V
|
|
Eigenvalues -- 9.03831 9.42641 9.53085 9.53085 9.62854
|
|
1 1 C 1S 0.00000 0.02593 0.00000 0.00000 0.01664
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|
2 2S 0.00000 -0.97047 0.00000 0.00000 -1.73197
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|
3 3S 0.00000 -4.26263 0.00000 0.00000 -9.36139
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|
4 4S 0.00000 3.14566 0.00000 0.00000 15.52499
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|
5 5S 0.00000 21.76973 0.00000 0.00000 46.65941
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|
6 6S 0.00000 3.33577 0.00000 0.00000 7.66731
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|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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8 7PY 0.15913 0.00000 0.00000 0.00000 0.00000
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|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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11 8PY -0.50914 0.00000 0.00000 0.00000 0.00000
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|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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14 9PY 9.51214 0.00000 0.00000 0.00000 0.00000
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|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
17 10PY 1.01021 0.00000 0.00000 0.00000 0.00000
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|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
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20 11PY 0.14567 0.00000 0.00000 0.00000 0.00000
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|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
22 12D 0 0.00000 -0.10281 0.00000 0.00000 0.00467
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|
23 12D+1 0.00000 0.00000 0.07633 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.07633 0.00000
|
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25 12D+2 0.09121 0.00000 0.00000 0.00000 0.00000
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|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 -0.07307 0.00000 0.00000 -1.66017
|
|
28 13D+1 0.00000 0.00000 -0.29042 0.00000 0.00000
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|
29 13D-1 0.00000 0.00000 0.00000 -0.29042 0.00000
|
|
30 13D+2 -0.38962 0.00000 0.00000 0.00000 0.00000
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|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 -5.86462 0.00000 0.00000 -7.62971
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|
33 14D+1 0.00000 0.00000 4.10601 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 4.10601 0.00000
|
|
35 14D+2 -3.34684 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 -1.41164 0.00000 0.00000 -2.43380
|
|
38 15D+1 0.00000 0.00000 0.35066 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.35066 0.00000
|
|
40 15D+2 0.07972 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.10663 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 -0.12132 0.00000
|
|
46 16F-2 0.00000 0.00000 -0.12132 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 -0.07105 0.00000 0.00000 0.43849
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 -0.10024 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 -0.65577 0.00000
|
|
53 17F-2 0.00000 0.00000 -0.65577 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 -2.23845 0.00000 0.00000 -3.79459
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.23484 0.00000 0.00000 0.00000 0.00000
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|
59 18F+2 0.00000 0.00000 0.00000 -0.75362 0.00000
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|
60 18F-2 0.00000 0.00000 -0.75362 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 -2.17225 0.00000 0.00000 -2.92433
|
|
63 19G 0 0.00000 -0.18879 0.00000 0.00000 0.20370
|
|
64 19G+1 0.00000 0.00000 0.15295 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.15295 0.00000
|
|
66 19G+2 0.13602 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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70 19G+4 0.21260 0.00000 0.00000 0.00000 0.00000
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|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 1.49461 0.00000 0.00000 -0.07722
|
|
73 20G+1 0.00000 0.00000 -1.48807 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 -1.48807 0.00000
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|
75 20G+2 -0.67353 0.00000 0.00000 0.00000 0.00000
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|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
79 20G+4 -0.01774 0.00000 0.00000 0.00000 0.00000
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|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 -1.19513 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.35099 0.00000
|
|
85 21H-2 0.00000 0.00000 0.35099 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 1.23215 0.00000 0.00000 -0.43464
|
|
88 21H+4 0.00000 0.00000 0.00000 1.41140 0.00000
|
|
89 21H-4 0.00000 0.00000 -1.41140 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00028 0.00000 0.00000 0.00000 0.00000
|
|
92 2 H 1S -0.02947 -0.08644 0.00000 0.00000 -0.09051
|
|
93 2S 1.93102 -0.66069 0.00000 0.00000 2.20905
|
|
94 3S -8.42056 -7.82436 0.00000 0.00000 -17.55640
|
|
95 4S -1.66197 -3.09920 0.00000 0.00000 -8.68998
|
|
96 5S -0.20076 -0.20908 0.00000 0.00000 -0.32397
|
|
97 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 6PY 0.09794 -0.11045 0.00000 0.00000 0.04663
|
|
99 6PZ 0.00000 0.00000 0.00000 0.06668 0.00000
|
|
100 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 7PY -1.21632 0.79924 0.00000 0.00000 -0.83498
|
|
102 7PZ 0.00000 0.00000 0.00000 -0.33543 0.00000
|
|
103 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 8PY 5.38181 3.05665 0.00000 0.00000 9.41609
|
|
105 8PZ 0.00000 0.00000 0.00000 -2.51534 0.00000
|
|
106 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 9PY 1.70230 1.65679 0.00000 0.00000 5.02395
|
|
108 9PZ 0.00000 0.00000 0.00000 -0.72294 0.00000
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|
109 10D 0 0.00243 -0.03594 0.00000 0.00000 -0.05717
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|
110 10D+1 0.00000 0.00000 0.06794 0.00000 0.00000
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|
111 10D-1 0.00000 0.00000 0.00000 -0.13866 0.00000
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|
112 10D+2 -0.11569 -0.03035 0.00000 0.00000 -0.12774
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|
113 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
114 11D 0 -0.10480 0.65616 0.00000 0.00000 0.77841
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|
115 11D+1 0.00000 0.00000 -0.53766 0.00000 0.00000
|
|
116 11D-1 0.00000 0.00000 0.00000 1.17147 0.00000
|
|
117 11D+2 0.71070 0.57202 0.00000 0.00000 1.58074
|
|
118 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 12D 0 0.33542 0.42644 0.00000 0.00000 1.03213
|
|
120 12D+1 0.00000 0.00000 -0.27580 0.00000 0.00000
|
|
121 12D-1 0.00000 0.00000 0.00000 0.95899 0.00000
|
|
122 12D+2 1.26241 0.33660 0.00000 0.00000 2.39468
|
|
123 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
124 13F 0 0.00000 0.00000 0.00000 0.12044 0.00000
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|
125 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
126 13F-1 -0.06104 -0.01354 0.00000 0.00000 -0.01081
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|
127 13F+2 0.00000 0.00000 0.00000 0.00634 0.00000
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|
128 13F-2 0.00000 0.00000 -0.07212 0.00000 0.00000
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|
129 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
130 13F-3 0.04911 -0.01355 0.00000 0.00000 -0.00885
|
|
131 14F 0 0.00000 0.00000 0.00000 0.14716 0.00000
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|
132 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
133 14F-1 0.44630 -0.46308 0.00000 0.00000 -0.30535
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|
134 14F+2 0.00000 0.00000 0.00000 0.30909 0.00000
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|
135 14F-2 0.00000 0.00000 0.62157 0.00000 0.00000
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|
136 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
137 14F-3 -0.35435 -0.03692 0.00000 0.00000 -0.79012
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|
138 15G 0 -0.03086 -0.07072 0.00000 0.00000 -0.00854
|
|
139 15G+1 0.00000 0.00000 0.04271 0.00000 0.00000
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|
140 15G-1 0.00000 0.00000 0.00000 -0.14773 0.00000
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|
141 15G+2 0.01358 -0.01726 0.00000 0.00000 -0.06234
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|
142 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
143 15G+3 0.00000 0.00000 0.03223 0.00000 0.00000
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|
144 15G-3 0.00000 0.00000 0.00000 0.00269 0.00000
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|
145 15G+4 -0.02053 -0.01695 0.00000 0.00000 -0.07548
|
|
146 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
147 3 H 1S 0.01474 -0.08644 0.00000 0.00000 -0.09051
|
|
148 2S -0.96551 -0.66069 0.00000 0.00000 2.20905
|
|
149 3S 4.21028 -7.82436 0.00000 0.00000 -17.55640
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|
150 4S 0.83099 -3.09920 0.00000 0.00000 -8.68998
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|
151 5S 0.10038 -0.20908 0.00000 0.00000 -0.32397
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|
152 6PX -0.04757 -0.09565 0.00000 0.00000 0.04038
|
|
153 6PY 0.01554 0.05523 0.00000 0.00000 -0.02331
|
|
154 6PZ 0.00000 0.00000 0.05774 -0.03334 0.00000
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|
155 7PX 0.56237 0.69217 0.00000 0.00000 -0.72311
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156 7PY -0.24227 -0.39962 0.00000 0.00000 0.41749
|
|
157 7PZ 0.00000 0.00000 -0.29049 0.16771 0.00000
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|
158 8PX -2.36929 2.64713 0.00000 0.00000 8.15457
|
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159 8PY 1.27807 -1.52832 0.00000 0.00000 -4.70804
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|
160 8PZ 0.00000 0.00000 -2.17835 1.25767 0.00000
|
|
161 9PX -0.81660 1.43483 0.00000 0.00000 4.35086
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162 9PY 0.28790 -0.82840 0.00000 0.00000 -2.51197
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163 9PZ 0.00000 0.00000 -0.62608 0.36147 0.00000
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164 10D 0 -0.00122 -0.03594 0.00000 0.00000 -0.05717
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165 10D+1 0.00000 0.00000 -0.08701 0.08946 0.00000
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|
166 10D-1 0.00000 0.00000 0.08946 0.01629 0.00000
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167 10D+2 -0.02935 0.01517 0.00000 0.00000 0.06387
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168 10D-2 0.04985 -0.02628 0.00000 0.00000 -0.11063
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|
169 11D 0 0.05240 0.65616 0.00000 0.00000 0.77841
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|
170 11D+1 0.00000 0.00000 0.74419 -0.74008 0.00000
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171 11D-1 0.00000 0.00000 -0.74008 -0.11038 0.00000
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172 11D+2 0.18333 -0.28601 0.00000 0.00000 -0.79037
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173 11D-2 -0.30448 0.49538 0.00000 0.00000 1.36896
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174 12D 0 -0.16771 0.42644 0.00000 0.00000 1.03213
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175 12D+1 0.00000 0.00000 0.65029 -0.53468 0.00000
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176 12D-1 0.00000 0.00000 -0.53468 0.03290 0.00000
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|
177 12D+2 0.45079 -0.16830 0.00000 0.00000 -1.19734
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|
178 12D-2 -0.46859 0.29151 0.00000 0.00000 2.07385
|
|
179 13F 0 0.00000 0.00000 0.10431 -0.06022 0.00000
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|
180 13F+1 0.03680 -0.01172 0.00000 0.00000 -0.00936
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181 13F-1 0.00269 0.00677 0.00000 0.00000 0.00540
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|
182 13F+2 0.00000 0.00000 -0.03397 -0.05250 0.00000
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183 13F-2 0.00000 0.00000 -0.01327 -0.03397 0.00000
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184 13F+3 0.01912 0.00000 0.00000 0.00000 0.00000
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185 13F-3 -0.02455 -0.01355 0.00000 0.00000 -0.00885
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186 14F 0 0.00000 0.00000 0.12745 -0.07358 0.00000
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187 14F+1 -0.18672 -0.40104 0.00000 0.00000 -0.26444
|
|
188 14F-1 0.12289 0.23154 0.00000 0.00000 0.15267
|
|
189 14F+2 0.00000 0.00000 0.13531 0.54345 0.00000
|
|
190 14F-2 0.00000 0.00000 0.38721 0.13531 0.00000
|
|
191 14F+3 -0.09326 0.00000 0.00000 0.00000 0.00000
|
|
192 14F-3 0.17717 -0.03692 0.00000 0.00000 -0.79012
|
|
193 15G 0 0.01543 -0.07072 0.00000 0.00000 -0.00854
|
|
194 15G+1 0.00000 0.00000 -0.10012 0.08246 0.00000
|
|
195 15G-1 0.00000 0.00000 0.08246 -0.00490 0.00000
|
|
196 15G+2 -0.01894 0.00863 0.00000 0.00000 0.03117
|
|
197 15G-2 -0.01877 -0.01495 0.00000 0.00000 -0.05399
|
|
198 15G+3 0.00000 0.00000 -0.01612 -0.02791 0.00000
|
|
199 15G-3 0.00000 0.00000 0.00233 -0.00134 0.00000
|
|
200 15G+4 -0.01614 0.00847 0.00000 0.00000 0.03774
|
|
201 15G-4 -0.00254 0.01468 0.00000 0.00000 0.06536
|
|
202 4 H 1S 0.01474 -0.08644 0.00000 0.00000 -0.09051
|
|
203 2S -0.96551 -0.66069 0.00000 0.00000 2.20905
|
|
204 3S 4.21028 -7.82436 0.00000 0.00000 -17.55640
|
|
205 4S 0.83099 -3.09920 0.00000 0.00000 -8.68998
|
|
206 5S 0.10038 -0.20908 0.00000 0.00000 -0.32397
|
|
207 6PX 0.04757 0.09565 0.00000 0.00000 -0.04038
|
|
208 6PY 0.01554 0.05523 0.00000 0.00000 -0.02331
|
|
209 6PZ 0.00000 0.00000 -0.05774 -0.03334 0.00000
|
|
210 7PX -0.56237 -0.69217 0.00000 0.00000 0.72311
|
|
211 7PY -0.24227 -0.39962 0.00000 0.00000 0.41749
|
|
212 7PZ 0.00000 0.00000 0.29049 0.16771 0.00000
|
|
213 8PX 2.36929 -2.64713 0.00000 0.00000 -8.15457
|
|
214 8PY 1.27807 -1.52832 0.00000 0.00000 -4.70804
|
|
215 8PZ 0.00000 0.00000 2.17835 1.25767 0.00000
|
|
216 9PX 0.81660 -1.43483 0.00000 0.00000 -4.35086
|
|
217 9PY 0.28790 -0.82840 0.00000 0.00000 -2.51197
|
|
218 9PZ 0.00000 0.00000 0.62608 0.36147 0.00000
|
|
219 10D 0 -0.00122 -0.03594 0.00000 0.00000 -0.05717
|
|
220 10D+1 0.00000 0.00000 -0.08701 -0.08946 0.00000
|
|
221 10D-1 0.00000 0.00000 -0.08946 0.01629 0.00000
|
|
222 10D+2 -0.02935 0.01517 0.00000 0.00000 0.06387
|
|
223 10D-2 -0.04985 0.02628 0.00000 0.00000 0.11063
|
|
224 11D 0 0.05240 0.65616 0.00000 0.00000 0.77841
|
|
225 11D+1 0.00000 0.00000 0.74419 0.74008 0.00000
|
|
226 11D-1 0.00000 0.00000 0.74008 -0.11038 0.00000
|
|
227 11D+2 0.18333 -0.28601 0.00000 0.00000 -0.79037
|
|
228 11D-2 0.30448 -0.49538 0.00000 0.00000 -1.36896
|
|
229 12D 0 -0.16771 0.42644 0.00000 0.00000 1.03213
|
|
230 12D+1 0.00000 0.00000 0.65029 0.53468 0.00000
|
|
231 12D-1 0.00000 0.00000 0.53468 0.03290 0.00000
|
|
232 12D+2 0.45079 -0.16830 0.00000 0.00000 -1.19734
|
|
233 12D-2 0.46859 -0.29151 0.00000 0.00000 -2.07385
|
|
234 13F 0 0.00000 0.00000 -0.10431 -0.06022 0.00000
|
|
235 13F+1 -0.03680 0.01172 0.00000 0.00000 0.00936
|
|
236 13F-1 0.00269 0.00677 0.00000 0.00000 0.00540
|
|
237 13F+2 0.00000 0.00000 0.03397 -0.05250 0.00000
|
|
238 13F-2 0.00000 0.00000 -0.01327 0.03397 0.00000
|
|
239 13F+3 -0.01912 0.00000 0.00000 0.00000 0.00000
|
|
240 13F-3 -0.02455 -0.01355 0.00000 0.00000 -0.00885
|
|
241 14F 0 0.00000 0.00000 -0.12745 -0.07358 0.00000
|
|
242 14F+1 0.18672 0.40104 0.00000 0.00000 0.26444
|
|
243 14F-1 0.12289 0.23154 0.00000 0.00000 0.15267
|
|
244 14F+2 0.00000 0.00000 -0.13531 0.54345 0.00000
|
|
245 14F-2 0.00000 0.00000 0.38721 -0.13531 0.00000
|
|
246 14F+3 0.09326 0.00000 0.00000 0.00000 0.00000
|
|
247 14F-3 0.17717 -0.03692 0.00000 0.00000 -0.79012
|
|
248 15G 0 0.01543 -0.07072 0.00000 0.00000 -0.00854
|
|
249 15G+1 0.00000 0.00000 -0.10012 -0.08246 0.00000
|
|
250 15G-1 0.00000 0.00000 -0.08246 -0.00490 0.00000
|
|
251 15G+2 -0.01894 0.00863 0.00000 0.00000 0.03117
|
|
252 15G-2 0.01877 0.01495 0.00000 0.00000 0.05399
|
|
253 15G+3 0.00000 0.00000 -0.01612 0.02791 0.00000
|
|
254 15G-3 0.00000 0.00000 -0.00233 -0.00134 0.00000
|
|
255 15G+4 -0.01614 0.00847 0.00000 0.00000 0.03774
|
|
256 15G-4 0.00254 -0.01468 0.00000 0.00000 -0.06536
|
|
156 157 158 159 160
|
|
(E')--V (E')--V (A1")--V (E')--V (E')--V
|
|
Eigenvalues -- 9.78175 9.78175 9.95613 10.10389 10.10389
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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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 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.42167 0.00000 0.00000 0.61089 0.00000
|
|
8 7PY 0.00000 0.42167 0.00000 0.00000 0.61089
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX -0.46938 0.00000 0.00000 -1.33993 0.00000
|
|
11 8PY 0.00000 -0.46938 0.00000 0.00000 -1.33993
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX -5.69090 0.00000 0.00000 -2.32548 0.00000
|
|
14 9PY 0.00000 -5.69090 0.00000 0.00000 -2.32548
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX -3.45502 0.00000 0.00000 -1.27655 0.00000
|
|
17 10PY 0.00000 -3.45502 0.00000 0.00000 -1.27655
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.27133 0.00000 0.00000 0.36020 0.00000
|
|
20 11PY 0.00000 0.27133 0.00000 0.00000 0.36020
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.13128 0.00000 0.00000 0.23525
|
|
26 12D-2 0.13128 0.00000 0.00000 0.23525 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 -0.16199 0.00000 0.00000 0.28634
|
|
31 13D-2 -0.16199 0.00000 0.00000 0.28634 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 8.66323 0.00000 0.00000 2.95763
|
|
36 14D-2 8.66323 0.00000 0.00000 2.95763 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 1.23465 0.00000 0.00000 0.00782
|
|
41 15D-2 1.23465 0.00000 0.00000 0.00782 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 -0.24813 0.00000 0.00000 -0.61305 0.00000
|
|
44 16F-1 0.00000 -0.24813 0.00000 0.00000 -0.61305
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.65184 0.00000 0.00000 0.70702 0.00000
|
|
51 17F-1 0.00000 0.65184 0.00000 0.00000 0.70702
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.50434 0.00000 0.00000 -0.26622 0.00000
|
|
58 18F-1 0.00000 0.50434 0.00000 0.00000 -0.26622
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.40538 0.00000 0.00000 -0.77514
|
|
67 19G-2 0.40538 0.00000 0.00000 -0.77514 0.00000
|
|
68 19G+3 0.00000 0.00000 -1.08227 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 -0.03303 0.00000 0.00000 0.44304
|
|
71 19G-4 0.03303 0.00000 0.00000 -0.44304 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 -1.37768 0.00000 0.00000 0.25103
|
|
76 20G-2 -1.37768 0.00000 0.00000 0.25103 0.00000
|
|
77 20G+3 0.00000 0.00000 1.36061 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.90127 0.00000 0.00000 -0.12270
|
|
80 20G-4 -0.90127 0.00000 0.00000 0.12270 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 -0.08882 0.00000 0.00000 0.04226 0.00000
|
|
83 21H-1 0.00000 -0.08882 0.00000 0.00000 0.04226
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 1.46286 0.00000 0.00000 0.21155 0.00000
|
|
91 21H-5 0.00000 -1.46286 0.00000 0.00000 -0.21155
|
|
92 2 H 1S 0.00000 -0.06849 0.00000 0.00000 -0.00514
|
|
93 2S 0.00000 0.58253 0.00000 0.00000 -0.34111
|
|
94 3S 0.00000 8.23573 0.00000 0.00000 3.59601
|
|
95 4S 0.00000 3.38969 0.00000 0.00000 1.72333
|
|
96 5S 0.00000 -0.32044 0.00000 0.00000 -0.34884
|
|
97 6PX 0.08592 0.00000 0.00000 0.00382 0.00000
|
|
98 6PY 0.00000 0.04715 0.00000 0.00000 -0.01424
|
|
99 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 7PX -0.45279 0.00000 0.00000 0.07325 0.00000
|
|
101 7PY 0.00000 -0.22660 0.00000 0.00000 0.22241
|
|
102 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8PX -2.73949 0.00000 0.00000 -0.79662 0.00000
|
|
104 8PY 0.00000 -4.09010 0.00000 0.00000 -2.41043
|
|
105 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9PX -0.70156 0.00000 0.00000 -0.27361 0.00000
|
|
107 9PY 0.00000 -1.78819 0.00000 0.00000 -1.26326
|
|
108 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10D 0 0.00000 -0.11054 0.00000 0.00000 0.00193
|
|
110 10D+1 0.00000 0.00000 0.04243 0.00000 0.00000
|
|
111 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10D+2 0.00000 -0.02999 0.00000 0.00000 -0.00842
|
|
113 10D-2 -0.13949 0.00000 0.00000 -0.15564 0.00000
|
|
114 11D 0 0.00000 -0.18308 0.00000 0.00000 -0.22452
|
|
115 11D+1 0.00000 0.00000 0.13021 0.00000 0.00000
|
|
116 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 11D+2 0.00000 -0.54720 0.00000 0.00000 -0.35233
|
|
118 11D-2 1.26185 0.00000 0.00000 0.43595 0.00000
|
|
119 12D 0 0.00000 -0.55986 0.00000 0.00000 -0.25801
|
|
120 12D+1 0.00000 0.00000 0.38632 0.00000 0.00000
|
|
121 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 12D+2 0.00000 -0.72682 0.00000 0.00000 -0.81572
|
|
123 12D-2 1.08298 0.00000 0.00000 0.51185 0.00000
|
|
124 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 13F+1 0.11386 0.00000 0.00000 -0.05158 0.00000
|
|
126 13F-1 0.00000 0.08688 0.00000 0.00000 -0.11883
|
|
127 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 13F-2 0.00000 0.00000 -0.17531 0.00000 0.00000
|
|
129 13F+3 0.13320 0.00000 0.00000 -0.12295 0.00000
|
|
130 13F-3 0.00000 -0.08431 0.00000 0.00000 0.01056
|
|
131 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 14F+1 0.05212 0.00000 0.00000 0.04941 0.00000
|
|
133 14F-1 0.00000 0.12407 0.00000 0.00000 0.22706
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|
134 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 14F-2 0.00000 0.00000 -0.18678 0.00000 0.00000
|
|
136 14F+3 0.28331 0.00000 0.00000 0.33491 0.00000
|
|
137 14F-3 0.00000 0.33330 0.00000 0.00000 0.26713
|
|
138 15G 0 0.00000 0.01504 0.00000 0.00000 -0.07124
|
|
139 15G+1 0.00000 0.00000 -0.07216 0.00000 0.00000
|
|
140 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 15G+2 0.00000 -0.00471 0.00000 0.00000 -0.06511
|
|
142 15G-2 -0.13621 0.00000 0.00000 0.01659 0.00000
|
|
143 15G+3 0.00000 0.00000 -0.12676 0.00000 0.00000
|
|
144 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 15G+4 0.00000 -0.01419 0.00000 0.00000 0.02668
|
|
146 15G-4 -0.12837 0.00000 0.00000 -0.03063 0.00000
|
|
147 3 H 1S -0.05932 0.03425 0.00000 -0.00446 0.00257
|
|
148 2S 0.50449 -0.29126 0.00000 -0.29541 0.17055
|
|
149 3S 7.13235 -4.11786 0.00000 3.11423 -1.79800
|
|
150 4S 2.93556 -1.69484 0.00000 1.49245 -0.86167
|
|
151 5S -0.27751 0.16022 0.00000 -0.30210 0.17442
|
|
152 6PX 0.05684 0.01678 0.00000 -0.00972 0.00782
|
|
153 6PY 0.01678 0.07622 0.00000 0.00782 -0.00069
|
|
154 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
155 7PX -0.28315 -0.09794 0.00000 0.18512 -0.06459
|
|
156 7PY -0.09794 -0.39624 0.00000 -0.06459 0.11054
|
|
157 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
158 8PX -3.75245 0.58483 0.00000 -2.00698 0.69880
|
|
159 8PY 0.58483 -3.07715 0.00000 0.69880 -1.20007
|
|
160 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 9PX -1.51653 0.47052 0.00000 -1.01585 0.42853
|
|
162 9PY 0.47052 -0.97322 0.00000 0.42853 -0.52102
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|
163 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 10D 0 -0.09573 0.05527 0.00000 0.00167 -0.00097
|
|
165 10D+1 0.00000 0.00000 -0.02121 0.00000 0.00000
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|
166 10D-1 0.00000 0.00000 -0.03674 0.00000 0.00000
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|
167 10D+2 -0.04742 -0.11212 0.00000 -0.06375 -0.11884
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|
168 10D-2 -0.05736 -0.04742 0.00000 -0.04523 -0.06375
|
|
169 11D 0 -0.15855 0.09154 0.00000 -0.19444 0.11226
|
|
170 11D+1 0.00000 0.00000 -0.06511 0.00000 0.00000
|
|
171 11D-1 0.00000 0.00000 -0.11277 0.00000 0.00000
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|
172 11D+2 0.78334 0.80959 0.00000 0.34134 0.23888
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|
173 11D-2 -0.09494 0.78334 0.00000 -0.15526 0.34134
|
|
174 12D 0 -0.48486 0.27993 0.00000 -0.22345 0.12901
|
|
175 12D+1 0.00000 0.00000 -0.19316 0.00000 0.00000
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|
176 12D-1 0.00000 0.00000 -0.33456 0.00000 0.00000
|
|
177 12D+2 0.78367 0.63053 0.00000 0.57486 0.17996
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|
178 12D-2 -0.27437 0.78367 0.00000 -0.48383 0.57486
|
|
179 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
180 13F+1 0.09362 0.01169 0.00000 -0.10202 0.02912
|
|
181 13F-1 0.01169 0.10711 0.00000 0.02912 -0.06839
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|
182 13F+2 0.00000 0.00000 0.15183 0.00000 0.00000
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|
183 13F-2 0.00000 0.00000 0.08766 0.00000 0.00000
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184 13F+3 -0.06660 -0.11536 0.00000 0.06148 0.10648
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185 13F-3 -0.07302 0.04216 0.00000 0.00914 -0.00528
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|
186 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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187 14F+1 0.10608 -0.03116 0.00000 0.18264 -0.07692
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|
188 14F-1 -0.03116 0.07011 0.00000 -0.07692 0.09382
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|
189 14F+2 0.00000 0.00000 0.16176 0.00000 0.00000
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|
190 14F-2 0.00000 0.00000 0.09339 0.00000 0.00000
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|
191 14F+3 -0.14165 -0.24535 0.00000 -0.16745 -0.29004
|
|
192 14F-3 0.28864 -0.16665 0.00000 0.23134 -0.13356
|
|
193 15G 0 0.01302 -0.00752 0.00000 -0.06169 0.03562
|
|
194 15G+1 0.00000 0.00000 0.03608 0.00000 0.00000
|
|
195 15G-1 0.00000 0.00000 0.06249 0.00000 0.00000
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|
196 15G+2 -0.05694 -0.10333 0.00000 0.03538 -0.00384
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|
197 15G-2 -0.03758 -0.05694 0.00000 -0.04469 0.03538
|
|
198 15G+3 0.00000 0.00000 -0.12676 0.00000 0.00000
|
|
199 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
200 15G+4 0.06173 0.09273 0.00000 0.00171 0.02964
|
|
201 15G-4 -0.02145 -0.06173 0.00000 -0.02767 -0.00171
|
|
202 4 H 1S 0.05932 0.03425 0.00000 0.00446 0.00257
|
|
203 2S -0.50449 -0.29126 0.00000 0.29541 0.17055
|
|
204 3S -7.13235 -4.11786 0.00000 -3.11423 -1.79800
|
|
205 4S -2.93556 -1.69484 0.00000 -1.49245 -0.86167
|
|
206 5S 0.27751 0.16022 0.00000 0.30210 0.17442
|
|
207 6PX 0.05684 -0.01678 0.00000 -0.00972 -0.00782
|
|
208 6PY -0.01678 0.07622 0.00000 -0.00782 -0.00069
|
|
209 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
210 7PX -0.28315 0.09794 0.00000 0.18512 0.06459
|
|
211 7PY 0.09794 -0.39624 0.00000 0.06459 0.11054
|
|
212 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
213 8PX -3.75245 -0.58483 0.00000 -2.00698 -0.69880
|
|
214 8PY -0.58483 -3.07715 0.00000 -0.69880 -1.20007
|
|
215 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
216 9PX -1.51653 -0.47052 0.00000 -1.01585 -0.42853
|
|
217 9PY -0.47052 -0.97322 0.00000 -0.42853 -0.52102
|
|
218 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
219 10D 0 0.09573 0.05527 0.00000 -0.00167 -0.00097
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|
220 10D+1 0.00000 0.00000 -0.02121 0.00000 0.00000
|
|
221 10D-1 0.00000 0.00000 0.03674 0.00000 0.00000
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|
222 10D+2 0.04742 -0.11212 0.00000 0.06375 -0.11884
|
|
223 10D-2 -0.05736 0.04742 0.00000 -0.04523 0.06375
|
|
224 11D 0 0.15855 0.09154 0.00000 0.19444 0.11226
|
|
225 11D+1 0.00000 0.00000 -0.06511 0.00000 0.00000
|
|
226 11D-1 0.00000 0.00000 0.11277 0.00000 0.00000
|
|
227 11D+2 -0.78334 0.80959 0.00000 -0.34134 0.23888
|
|
228 11D-2 -0.09494 -0.78334 0.00000 -0.15526 -0.34134
|
|
229 12D 0 0.48486 0.27993 0.00000 0.22345 0.12901
|
|
230 12D+1 0.00000 0.00000 -0.19316 0.00000 0.00000
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|
231 12D-1 0.00000 0.00000 0.33456 0.00000 0.00000
|
|
232 12D+2 -0.78367 0.63053 0.00000 -0.57486 0.17996
|
|
233 12D-2 -0.27437 -0.78367 0.00000 -0.48383 -0.57486
|
|
234 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
235 13F+1 0.09362 -0.01169 0.00000 -0.10202 -0.02912
|
|
236 13F-1 -0.01169 0.10711 0.00000 -0.02912 -0.06839
|
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237 13F+2 0.00000 0.00000 -0.15183 0.00000 0.00000
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|
238 13F-2 0.00000 0.00000 0.08766 0.00000 0.00000
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|
239 13F+3 -0.06660 0.11536 0.00000 0.06148 -0.10648
|
|
240 13F-3 0.07302 0.04216 0.00000 -0.00914 -0.00528
|
|
241 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
242 14F+1 0.10608 0.03116 0.00000 0.18264 0.07692
|
|
243 14F-1 0.03116 0.07011 0.00000 0.07692 0.09382
|
|
244 14F+2 0.00000 0.00000 -0.16176 0.00000 0.00000
|
|
245 14F-2 0.00000 0.00000 0.09339 0.00000 0.00000
|
|
246 14F+3 -0.14165 0.24535 0.00000 -0.16745 0.29004
|
|
247 14F-3 -0.28864 -0.16665 0.00000 -0.23134 -0.13356
|
|
248 15G 0 -0.01302 -0.00752 0.00000 0.06169 0.03562
|
|
249 15G+1 0.00000 0.00000 0.03608 0.00000 0.00000
|
|
250 15G-1 0.00000 0.00000 -0.06249 0.00000 0.00000
|
|
251 15G+2 0.05694 -0.10333 0.00000 -0.03538 -0.00384
|
|
252 15G-2 -0.03758 0.05694 0.00000 -0.04469 -0.03538
|
|
253 15G+3 0.00000 0.00000 -0.12676 0.00000 0.00000
|
|
254 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
255 15G+4 -0.06173 0.09273 0.00000 -0.00171 0.02964
|
|
256 15G-4 -0.02145 0.06173 0.00000 -0.02767 0.00171
|
|
161 162 163 164 165
|
|
(E")--V (E")--V (A1')--V (A2")--V (E')--V
|
|
Eigenvalues -- 10.11884 10.11884 10.15091 10.23389 10.55768
|
|
1 1 C 1S 0.00000 0.00000 -0.01222 0.00000 0.00000
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|
2 2S 0.00000 0.00000 0.15522 0.00000 0.00000
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3 3S 0.00000 0.00000 0.73635 0.00000 0.00000
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4 4S 0.00000 0.00000 -1.24235 0.00000 0.00000
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5 5S 0.00000 0.00000 2.44818 0.00000 0.00000
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|
6 6S 0.00000 0.00000 1.04607 0.00000 0.00000
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7 7PX 0.00000 0.00000 0.00000 0.00000 0.15851
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|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
9 7PZ 0.00000 0.00000 0.00000 0.28911 0.00000
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10 8PX 0.00000 0.00000 0.00000 0.00000 -1.18213
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11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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12 8PZ 0.00000 0.00000 0.00000 -1.18301 0.00000
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13 9PX 0.00000 0.00000 0.00000 0.00000 12.72325
|
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14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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15 9PZ 0.00000 0.00000 0.00000 3.44360 0.00000
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16 10PX 0.00000 0.00000 0.00000 0.00000 5.83049
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|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
18 10PZ 0.00000 0.00000 0.00000 1.15539 0.00000
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|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.05707
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
21 11PZ 0.00000 0.00000 0.00000 -0.08300 0.00000
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|
22 12D 0 0.00000 0.00000 0.13277 0.00000 0.00000
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|
23 12D+1 -0.13675 0.00000 0.00000 0.00000 0.00000
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|
24 12D-1 0.00000 -0.13675 0.00000 0.00000 0.00000
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|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.19839
|
|
27 13D 0 0.00000 0.00000 0.05600 0.00000 0.00000
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|
28 13D+1 -0.06188 0.00000 0.00000 0.00000 0.00000
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|
29 13D-1 0.00000 -0.06188 0.00000 0.00000 0.00000
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30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
31 13D-2 0.00000 0.00000 0.00000 0.00000 -0.43730
|
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32 14D 0 0.00000 0.00000 -0.11022 0.00000 0.00000
|
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33 14D+1 0.92327 0.00000 0.00000 0.00000 0.00000
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34 14D-1 0.00000 0.92327 0.00000 0.00000 0.00000
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35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
36 14D-2 0.00000 0.00000 0.00000 0.00000 -4.01410
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|
37 15D 0 0.00000 0.00000 -0.41231 0.00000 0.00000
|
|
38 15D+1 0.51146 0.00000 0.00000 0.00000 0.00000
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|
39 15D-1 0.00000 0.51146 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
41 15D-2 0.00000 0.00000 0.00000 0.00000 -1.43454
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|
42 16F 0 0.00000 0.00000 0.00000 0.89396 0.00000
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|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.78274
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|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.58638 0.00000 0.00000 0.00000
|
|
46 16F-2 0.58638 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.22591 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 -1.59231 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 -1.56261
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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52 17F+2 0.00000 -0.78793 0.00000 0.00000 0.00000
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|
53 17F-2 -0.78793 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.20895 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 -0.86438 0.00000
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|
57 18F+1 0.00000 0.00000 0.00000 0.00000 -0.66902
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|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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59 18F+2 0.00000 -0.51082 0.00000 0.00000 0.00000
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60 18F-2 -0.51082 0.00000 0.00000 0.00000 0.00000
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61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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62 18F-3 0.00000 0.00000 -0.04752 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 -1.08737 0.00000 0.00000
|
|
64 19G+1 0.98497 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.98497 0.00000 0.00000 0.00000
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|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 19G-2 0.00000 0.00000 0.00000 0.00000 -0.63875
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|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.78563 0.00000
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|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.47913
|
|
72 20G 0 0.00000 0.00000 0.64002 0.00000 0.00000
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|
73 20G+1 -0.83161 0.00000 0.00000 0.00000 0.00000
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|
74 20G-1 0.00000 -0.83161 0.00000 0.00000 0.00000
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|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.47747
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
78 20G-3 0.00000 0.00000 0.00000 -1.57795 0.00000
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|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
80 20G-4 0.00000 0.00000 0.00000 0.00000 -1.07866
|
|
81 21H 0 0.00000 0.00000 0.00000 0.38554 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.06291
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.28824 0.00000 0.00000 0.00000
|
|
85 21H-2 0.28824 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.01252 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00169 0.00000 0.00000 0.00000
|
|
89 21H-4 -0.00169 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.51277
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 2 H 1S 0.00000 0.00000 0.13376 0.00000 0.00000
|
|
93 2S 0.00000 0.00000 -0.14562 0.00000 0.00000
|
|
94 3S 0.00000 0.00000 0.04612 0.00000 0.00000
|
|
95 4S 0.00000 0.00000 -1.05026 0.00000 0.00000
|
|
96 5S 0.00000 0.00000 0.00624 0.00000 0.00000
|
|
97 6PX 0.00000 0.00000 0.00000 0.00000 0.03640
|
|
98 6PY 0.00000 0.00000 0.05907 0.00000 0.00000
|
|
99 6PZ 0.00000 0.02434 0.00000 0.02491 0.00000
|
|
100 7PX 0.00000 0.00000 0.00000 0.00000 -0.28856
|
|
101 7PY 0.00000 0.00000 -0.34167 0.00000 0.00000
|
|
102 7PZ 0.00000 -0.01376 0.00000 -0.04257 0.00000
|
|
103 8PX 0.00000 0.00000 0.00000 0.00000 -0.65996
|
|
104 8PY 0.00000 0.00000 0.13152 0.00000 0.00000
|
|
105 8PZ 0.00000 -0.95334 0.00000 -1.56016 0.00000
|
|
106 9PX 0.00000 0.00000 0.00000 0.00000 0.01447
|
|
107 9PY 0.00000 0.00000 0.32425 0.00000 0.00000
|
|
108 9PZ 0.00000 -0.49392 0.00000 -0.48599 0.00000
|
|
109 10D 0 0.00000 0.00000 0.07822 0.00000 0.00000
|
|
110 10D+1 -0.01441 0.00000 0.00000 0.00000 0.00000
|
|
111 10D-1 0.00000 0.12709 0.00000 0.07117 0.00000
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|
112 10D+2 0.00000 0.00000 0.10229 0.00000 0.00000
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|
113 10D-2 0.00000 0.00000 0.00000 0.00000 -0.02517
|
|
114 11D 0 0.00000 0.00000 -0.16194 0.00000 0.00000
|
|
115 11D+1 0.10418 0.00000 0.00000 0.00000 0.00000
|
|
116 11D-1 0.00000 0.03118 0.00000 0.34776 0.00000
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|
117 11D+2 0.00000 0.00000 -0.23396 0.00000 0.00000
|
|
118 11D-2 0.00000 0.00000 0.00000 0.00000 0.42555
|
|
119 12D 0 0.00000 0.00000 0.25703 0.00000 0.00000
|
|
120 12D+1 0.04675 0.00000 0.00000 0.00000 0.00000
|
|
121 12D-1 0.00000 0.44312 0.00000 0.66776 0.00000
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|
122 12D+2 0.00000 0.00000 0.07432 0.00000 0.00000
|
|
123 12D-2 0.00000 0.00000 0.00000 0.00000 0.09849
|
|
124 13F 0 0.00000 0.16933 0.00000 0.09849 0.00000
|
|
125 13F+1 0.00000 0.00000 0.00000 0.00000 0.00456
|
|
126 13F-1 0.00000 0.00000 -0.11014 0.00000 0.00000
|
|
127 13F+2 0.00000 0.18583 0.00000 0.20536 0.00000
|
|
128 13F-2 0.07045 0.00000 0.00000 0.00000 0.00000
|
|
129 13F+3 0.00000 0.00000 0.00000 0.00000 0.14035
|
|
130 13F-3 0.00000 0.00000 0.05048 0.00000 0.00000
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|
131 14F 0 0.00000 -0.04074 0.00000 -0.04867 0.00000
|
|
132 14F+1 0.00000 0.00000 0.00000 0.00000 -0.07562
|
|
133 14F-1 0.00000 0.00000 -0.00753 0.00000 0.00000
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|
134 14F+2 0.00000 -0.14210 0.00000 0.04374 0.00000
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|
135 14F-2 -0.16473 0.00000 0.00000 0.00000 0.00000
|
|
136 14F+3 0.00000 0.00000 0.00000 0.00000 -0.00137
|
|
137 14F-3 0.00000 0.00000 0.01750 0.00000 0.00000
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|
138 15G 0 0.00000 0.00000 -0.03295 0.00000 0.00000
|
|
139 15G+1 0.01254 0.00000 0.00000 0.00000 0.00000
|
|
140 15G-1 0.00000 -0.08385 0.00000 -0.07662 0.00000
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|
141 15G+2 0.00000 0.00000 -0.04356 0.00000 0.00000
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|
142 15G-2 0.00000 0.00000 0.00000 0.00000 -0.02023
|
|
143 15G+3 0.02984 0.00000 0.00000 0.00000 0.00000
|
|
144 15G-3 0.00000 -0.04486 0.00000 -0.10599 0.00000
|
|
145 15G+4 0.00000 0.00000 0.06049 0.00000 0.00000
|
|
146 15G-4 0.00000 0.00000 0.00000 0.00000 -0.10973
|
|
147 3 H 1S 0.00000 0.00000 0.13376 0.00000 0.05724
|
|
148 2S 0.00000 0.00000 -0.14562 0.00000 0.52599
|
|
149 3S 0.00000 0.00000 0.04612 0.00000 -9.00697
|
|
150 4S 0.00000 0.00000 -1.05026 0.00000 -6.04921
|
|
151 5S 0.00000 0.00000 0.00624 0.00000 0.27019
|
|
152 6PX 0.00000 0.00000 0.05116 0.00000 0.09405
|
|
153 6PY 0.00000 0.00000 -0.02954 0.00000 -0.03329
|
|
154 6PZ 0.02108 -0.01217 0.00000 0.02491 0.00000
|
|
155 7PX 0.00000 0.00000 -0.29590 0.00000 -0.73555
|
|
156 7PY 0.00000 0.00000 0.17084 0.00000 0.25807
|
|
157 7PZ -0.01191 0.00688 0.00000 -0.04257 0.00000
|
|
158 8PX 0.00000 0.00000 0.11390 0.00000 4.23509
|
|
159 8PY 0.00000 0.00000 -0.06576 0.00000 -2.82616
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|
160 8PZ -0.82562 0.47667 0.00000 -1.56016 0.00000
|
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161 9PX 0.00000 0.00000 0.28081 0.00000 2.76824
|
|
162 9PY 0.00000 0.00000 -0.16213 0.00000 -1.58989
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|
163 9PZ -0.42774 0.24696 0.00000 -0.48599 0.00000
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|
164 10D 0 0.00000 0.00000 0.07822 0.00000 0.05909
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|
165 10D+1 0.09172 -0.06127 0.00000 0.06164 0.00000
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|
166 10D-1 -0.06127 0.02097 0.00000 -0.03559 0.00000
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|
167 10D+2 0.00000 0.00000 -0.05114 0.00000 -0.10767
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|
168 10D-2 0.00000 0.00000 0.08858 0.00000 0.16132
|
|
169 11D 0 0.00000 0.00000 -0.16194 0.00000 0.15424
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|
170 11D+1 0.04943 0.03161 0.00000 0.30117 0.00000
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|
171 11D-1 0.03161 0.08593 0.00000 -0.17388 0.00000
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172 11D+2 0.00000 0.00000 0.11698 0.00000 0.14184
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|
173 11D-2 0.00000 0.00000 -0.20262 0.00000 0.17987
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174 12D 0 0.00000 0.00000 0.25703 0.00000 0.88980
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175 12D+1 0.34403 -0.17163 0.00000 0.57830 0.00000
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176 12D-1 -0.17163 0.14584 0.00000 -0.33388 0.00000
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177 12D+2 0.00000 0.00000 -0.03716 0.00000 -0.70248
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178 12D-2 0.00000 0.00000 0.06436 0.00000 1.31522
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179 13F 0 0.14665 -0.08467 0.00000 0.09849 0.00000
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180 13F+1 0.00000 0.00000 -0.09538 0.00000 -0.03283
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181 13F-1 0.00000 0.00000 0.05507 0.00000 0.02159
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182 13F+2 -0.04996 0.09930 0.00000 -0.10268 0.00000
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183 13F-2 0.15699 -0.04996 0.00000 0.17785 0.00000
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184 13F+3 0.00000 0.00000 0.00000 0.00000 -0.07017
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185 13F-3 0.00000 0.00000 0.05048 0.00000 -0.12598
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186 14F 0 -0.03528 0.02037 0.00000 -0.04867 0.00000
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187 14F+1 0.00000 0.00000 -0.00652 0.00000 -0.20764
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188 14F-1 0.00000 0.00000 0.00377 0.00000 0.07622
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189 14F+2 -0.00980 -0.15907 0.00000 -0.02187 0.00000
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190 14F-2 -0.14776 -0.00980 0.00000 0.03788 0.00000
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191 14F+3 0.00000 0.00000 0.00000 0.00000 0.00069
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192 14F-3 0.00000 0.00000 0.01750 0.00000 -0.09702
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193 15G 0 0.00000 0.00000 -0.03295 0.00000 -0.02807
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194 15G+1 -0.05975 0.04174 0.00000 -0.06636 0.00000
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|
195 15G-1 0.04174 -0.01155 0.00000 0.03831 0.00000
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196 15G+2 0.00000 0.00000 0.02178 0.00000 0.00027
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197 15G-2 0.00000 0.00000 -0.03772 0.00000 -0.02069
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198 15G+3 -0.01492 -0.02584 0.00000 0.00000 0.00000
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199 15G-3 -0.03885 0.02243 0.00000 -0.10599 0.00000
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200 15G+4 0.00000 0.00000 -0.03024 0.00000 0.04748
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|
201 15G-4 0.00000 0.00000 -0.05238 0.00000 -0.02749
|
|
202 4 H 1S 0.00000 0.00000 0.13376 0.00000 -0.05724
|
|
203 2S 0.00000 0.00000 -0.14562 0.00000 -0.52599
|
|
204 3S 0.00000 0.00000 0.04612 0.00000 9.00697
|
|
205 4S 0.00000 0.00000 -1.05026 0.00000 6.04921
|
|
206 5S 0.00000 0.00000 0.00624 0.00000 -0.27019
|
|
207 6PX 0.00000 0.00000 -0.05116 0.00000 0.09405
|
|
208 6PY 0.00000 0.00000 -0.02954 0.00000 0.03329
|
|
209 6PZ -0.02108 -0.01217 0.00000 0.02491 0.00000
|
|
210 7PX 0.00000 0.00000 0.29590 0.00000 -0.73555
|
|
211 7PY 0.00000 0.00000 0.17084 0.00000 -0.25807
|
|
212 7PZ 0.01191 0.00688 0.00000 -0.04257 0.00000
|
|
213 8PX 0.00000 0.00000 -0.11390 0.00000 4.23509
|
|
214 8PY 0.00000 0.00000 -0.06576 0.00000 2.82616
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|
215 8PZ 0.82562 0.47667 0.00000 -1.56016 0.00000
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|
216 9PX 0.00000 0.00000 -0.28081 0.00000 2.76824
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217 9PY 0.00000 0.00000 -0.16213 0.00000 1.58989
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218 9PZ 0.42774 0.24696 0.00000 -0.48599 0.00000
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219 10D 0 0.00000 0.00000 0.07822 0.00000 -0.05909
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220 10D+1 0.09172 0.06127 0.00000 -0.06164 0.00000
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221 10D-1 0.06127 0.02097 0.00000 -0.03559 0.00000
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222 10D+2 0.00000 0.00000 -0.05114 0.00000 0.10767
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223 10D-2 0.00000 0.00000 -0.08858 0.00000 0.16132
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224 11D 0 0.00000 0.00000 -0.16194 0.00000 -0.15424
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225 11D+1 0.04943 -0.03161 0.00000 -0.30117 0.00000
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226 11D-1 -0.03161 0.08593 0.00000 -0.17388 0.00000
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227 11D+2 0.00000 0.00000 0.11698 0.00000 -0.14184
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228 11D-2 0.00000 0.00000 0.20262 0.00000 0.17987
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229 12D 0 0.00000 0.00000 0.25703 0.00000 -0.88980
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230 12D+1 0.34403 0.17163 0.00000 -0.57830 0.00000
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231 12D-1 0.17163 0.14584 0.00000 -0.33388 0.00000
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232 12D+2 0.00000 0.00000 -0.03716 0.00000 0.70248
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|
233 12D-2 0.00000 0.00000 -0.06436 0.00000 1.31522
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234 13F 0 -0.14665 -0.08467 0.00000 0.09849 0.00000
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235 13F+1 0.00000 0.00000 0.09538 0.00000 -0.03283
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236 13F-1 0.00000 0.00000 0.05507 0.00000 -0.02159
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237 13F+2 0.04996 0.09930 0.00000 -0.10268 0.00000
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238 13F-2 0.15699 0.04996 0.00000 -0.17785 0.00000
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239 13F+3 0.00000 0.00000 0.00000 0.00000 -0.07017
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240 13F-3 0.00000 0.00000 0.05048 0.00000 0.12598
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241 14F 0 0.03528 0.02037 0.00000 -0.04867 0.00000
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242 14F+1 0.00000 0.00000 0.00652 0.00000 -0.20764
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243 14F-1 0.00000 0.00000 0.00377 0.00000 -0.07622
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244 14F+2 0.00980 -0.15907 0.00000 -0.02187 0.00000
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245 14F-2 -0.14776 0.00980 0.00000 -0.03788 0.00000
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246 14F+3 0.00000 0.00000 0.00000 0.00000 0.00069
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247 14F-3 0.00000 0.00000 0.01750 0.00000 0.09702
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248 15G 0 0.00000 0.00000 -0.03295 0.00000 0.02807
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249 15G+1 -0.05975 -0.04174 0.00000 0.06636 0.00000
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250 15G-1 -0.04174 -0.01155 0.00000 0.03831 0.00000
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251 15G+2 0.00000 0.00000 0.02178 0.00000 -0.00027
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252 15G-2 0.00000 0.00000 0.03772 0.00000 -0.02069
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253 15G+3 -0.01492 0.02584 0.00000 0.00000 0.00000
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254 15G-3 0.03885 0.02243 0.00000 -0.10599 0.00000
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255 15G+4 0.00000 0.00000 -0.03024 0.00000 -0.04748
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|
256 15G-4 0.00000 0.00000 0.05238 0.00000 -0.02749
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|
166 167 168 169 170
|
|
(E')--V (E")--V (E")--V (A1')--V (E')--V
|
|
Eigenvalues -- 10.55768 10.88956 10.88956 11.06306 11.12472
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|
1 1 C 1S 0.00000 0.00000 0.00000 0.01075 0.00000
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2 2S 0.00000 0.00000 0.00000 -0.00521 0.00000
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3 3S 0.00000 0.00000 0.00000 0.91757 0.00000
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4 4S 0.00000 0.00000 0.00000 -7.54166 0.00000
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5 5S 0.00000 0.00000 0.00000 8.32920 0.00000
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6 6S 0.00000 0.00000 0.00000 1.62788 0.00000
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7 7PX 0.00000 0.00000 0.00000 0.00000 -0.59456
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8 7PY 0.15851 0.00000 0.00000 0.00000 0.00000
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9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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10 8PX 0.00000 0.00000 0.00000 0.00000 -0.10881
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11 8PY -1.18213 0.00000 0.00000 0.00000 0.00000
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12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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13 9PX 0.00000 0.00000 0.00000 0.00000 18.25075
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14 9PY 12.72325 0.00000 0.00000 0.00000 0.00000
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15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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16 10PX 0.00000 0.00000 0.00000 0.00000 6.45060
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17 10PY 5.83049 0.00000 0.00000 0.00000 0.00000
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18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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19 11PX 0.00000 0.00000 0.00000 0.00000 0.61338
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20 11PY 0.05707 0.00000 0.00000 0.00000 0.00000
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21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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22 12D 0 0.00000 0.00000 0.00000 0.41732 0.00000
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23 12D+1 0.00000 0.48824 0.00000 0.00000 0.00000
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|
24 12D-1 0.00000 0.00000 0.48824 0.00000 0.00000
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25 12D+2 0.19839 0.00000 0.00000 0.00000 0.00000
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|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.07659
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27 13D 0 0.00000 0.00000 0.00000 0.35920 0.00000
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|
28 13D+1 0.00000 -0.34656 0.00000 0.00000 0.00000
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29 13D-1 0.00000 0.00000 -0.34656 0.00000 0.00000
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30 13D+2 -0.43730 0.00000 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 -0.69568
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32 14D 0 0.00000 0.00000 0.00000 -1.48618 0.00000
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33 14D+1 0.00000 4.88197 0.00000 0.00000 0.00000
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|
34 14D-1 0.00000 0.00000 4.88197 0.00000 0.00000
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|
35 14D+2 -4.01410 0.00000 0.00000 0.00000 0.00000
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|
36 14D-2 0.00000 0.00000 0.00000 0.00000 -1.33988
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37 15D 0 0.00000 0.00000 0.00000 -0.62662 0.00000
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|
38 15D+1 0.00000 0.19431 0.00000 0.00000 0.00000
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|
39 15D-1 0.00000 0.00000 0.19431 0.00000 0.00000
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|
40 15D+2 -1.43454 0.00000 0.00000 0.00000 0.00000
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|
41 15D-2 0.00000 0.00000 0.00000 0.00000 -0.83558
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.93312
|
|
44 16F-1 0.78274 0.00000 0.00000 0.00000 0.00000
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|
45 16F+2 0.00000 0.00000 1.38499 0.00000 0.00000
|
|
46 16F-2 0.00000 1.38499 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 1.30763 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
50 17F+1 0.00000 0.00000 0.00000 0.00000 -2.67788
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|
51 17F-1 -1.56261 0.00000 0.00000 0.00000 0.00000
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|
52 17F+2 0.00000 0.00000 -3.17594 0.00000 0.00000
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53 17F-2 0.00000 -3.17594 0.00000 0.00000 0.00000
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|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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55 17F-3 0.00000 0.00000 0.00000 -2.10915 0.00000
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56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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57 18F+1 0.00000 0.00000 0.00000 0.00000 -0.81196
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|
58 18F-1 -0.66902 0.00000 0.00000 0.00000 0.00000
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59 18F+2 0.00000 0.00000 -0.78109 0.00000 0.00000
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60 18F-2 0.00000 -0.78109 0.00000 0.00000 0.00000
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61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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62 18F-3 0.00000 0.00000 0.00000 0.00883 0.00000
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63 19G 0 0.00000 0.00000 0.00000 0.13218 0.00000
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64 19G+1 0.00000 -0.55878 0.00000 0.00000 0.00000
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65 19G-1 0.00000 0.00000 -0.55878 0.00000 0.00000
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66 19G+2 -0.63875 0.00000 0.00000 0.00000 0.00000
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67 19G-2 0.00000 0.00000 0.00000 0.00000 -0.00058
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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70 19G+4 -0.47913 0.00000 0.00000 0.00000 0.00000
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71 19G-4 0.00000 0.00000 0.00000 0.00000 -0.89114
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72 20G 0 0.00000 0.00000 0.00000 0.47238 0.00000
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73 20G+1 0.00000 -0.95760 0.00000 0.00000 0.00000
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74 20G-1 0.00000 0.00000 -0.95760 0.00000 0.00000
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75 20G+2 0.47747 0.00000 0.00000 0.00000 0.00000
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76 20G-2 0.00000 0.00000 0.00000 0.00000 0.01137
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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79 20G+4 1.07866 0.00000 0.00000 0.00000 0.00000
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80 20G-4 0.00000 0.00000 0.00000 0.00000 -0.93300
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.29963
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83 21H-1 0.06291 0.00000 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.63059 0.00000 0.00000
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85 21H-2 0.00000 0.63059 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.48394 0.00000
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88 21H+4 0.00000 0.00000 0.34420 0.00000 0.00000
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89 21H-4 0.00000 -0.34420 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.64731
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|
91 21H-5 -0.51277 0.00000 0.00000 0.00000 0.00000
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|
92 2 H 1S 0.06610 0.00000 0.00000 -0.10493 0.00000
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|
93 2S 0.60736 0.00000 0.00000 -1.27719 0.00000
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|
94 3S -10.40035 0.00000 0.00000 0.22273 0.00000
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|
95 4S -6.98503 0.00000 0.00000 -1.82711 0.00000
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|
96 5S 0.31199 0.00000 0.00000 -0.01564 0.00000
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|
97 6PX 0.00000 0.00000 0.00000 0.00000 0.02238
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|
98 6PY 0.11327 0.00000 0.00000 -0.13564 0.00000
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|
99 6PZ 0.00000 0.00000 0.03890 0.00000 0.00000
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|
100 7PX 0.00000 0.00000 0.00000 0.00000 0.14648
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101 7PY -0.88455 0.00000 0.00000 1.03640 0.00000
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102 7PZ 0.00000 0.00000 0.06565 0.00000 0.00000
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|
103 8PX 0.00000 0.00000 0.00000 0.00000 -3.03015
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|
104 8PY 5.86678 0.00000 0.00000 -1.22981 0.00000
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105 8PZ 0.00000 0.00000 -3.65244 0.00000 0.00000
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106 9PX 0.00000 0.00000 0.00000 0.00000 -1.29816
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107 9PY 3.68616 0.00000 0.00000 0.60559 0.00000
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108 9PZ 0.00000 0.00000 -0.89721 0.00000 0.00000
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109 10D 0 0.06823 0.00000 0.00000 0.02015 0.00000
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110 10D+1 0.00000 0.01057 0.00000 0.00000 0.00000
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111 10D-1 0.00000 0.00000 -0.12668 0.00000 0.00000
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112 10D+2 0.22348 0.00000 0.00000 0.11588 0.00000
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113 10D-2 0.00000 0.00000 0.00000 0.00000 -0.21346
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114 11D 0 0.17810 0.00000 0.00000 -0.17234 0.00000
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115 11D+1 0.00000 0.09182 0.00000 0.00000 0.00000
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|
116 11D-1 0.00000 0.00000 1.43917 0.00000 0.00000
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|
117 11D+2 0.09798 0.00000 0.00000 -0.33007 0.00000
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|
118 11D-2 0.00000 0.00000 0.00000 0.00000 1.31566
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|
119 12D 0 1.02745 0.00000 0.00000 -0.17636 0.00000
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|
120 12D+1 0.00000 0.09642 0.00000 0.00000 0.00000
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|
121 12D-1 0.00000 0.00000 1.81034 0.00000 0.00000
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|
122 12D+2 1.72080 0.00000 0.00000 -0.62073 0.00000
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|
123 12D-2 0.00000 0.00000 0.00000 0.00000 1.85329
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|
124 13F 0 0.00000 0.00000 0.02519 0.00000 0.00000
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|
125 13F+1 0.00000 0.00000 0.00000 0.00000 -0.01329
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|
126 13F-1 -0.04530 0.00000 0.00000 -0.13780 0.00000
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|
127 13F+2 0.00000 0.00000 0.08241 0.00000 0.00000
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|
128 13F-2 0.00000 0.00150 0.00000 0.00000 0.00000
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|
129 13F+3 0.00000 0.00000 0.00000 0.00000 -0.23195
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130 13F-3 -0.14547 0.00000 0.00000 -0.28363 0.00000
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|
131 14F 0 0.00000 0.00000 0.49960 0.00000 0.00000
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|
132 14F+1 0.00000 0.00000 0.00000 0.00000 0.28653
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|
133 14F-1 -0.25164 0.00000 0.00000 0.27078 0.00000
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134 14F+2 0.00000 0.00000 0.62642 0.00000 0.00000
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|
135 14F-2 0.00000 -0.18625 0.00000 0.00000 0.00000
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|
136 14F+3 0.00000 0.00000 0.00000 0.00000 1.03656
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|
137 14F-3 -0.11202 0.00000 0.00000 0.45396 0.00000
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|
138 15G 0 -0.03241 0.00000 0.00000 -0.01827 0.00000
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|
139 15G+1 0.00000 0.02804 0.00000 0.00000 0.00000
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|
140 15G-1 0.00000 0.00000 -0.15353 0.00000 0.00000
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141 15G+2 -0.02085 0.00000 0.00000 0.03453 0.00000
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142 15G-2 0.00000 0.00000 0.00000 0.00000 -0.01082
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143 15G+3 0.00000 -0.03717 0.00000 0.00000 0.00000
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|
144 15G-3 0.00000 0.00000 -0.18212 0.00000 0.00000
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145 15G+4 0.00007 0.00000 0.00000 -0.09070 0.00000
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|
146 15G-4 0.00000 0.00000 0.00000 0.00000 -0.02357
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|
147 3 H 1S -0.03305 0.00000 0.00000 -0.10493 -0.24339
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|
148 2S -0.30368 0.00000 0.00000 -1.27719 1.20305
|
|
149 3S 5.20018 0.00000 0.00000 0.22273 -11.19146
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|
150 4S 3.49251 0.00000 0.00000 -1.82711 -5.91761
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151 5S -0.15600 0.00000 0.00000 -0.01564 -0.34698
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|
152 6PX -0.03329 0.00000 0.00000 -0.11747 -0.03224
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153 6PY 0.05562 0.00000 0.00000 0.06782 0.03154
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154 6PZ 0.00000 0.03369 -0.01945 0.00000 0.00000
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155 7PX 0.25807 0.00000 0.00000 0.89755 -0.13331
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156 7PY -0.43756 0.00000 0.00000 -0.51820 0.16154
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157 7PZ 0.00000 0.05686 -0.03283 0.00000 0.00000
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158 8PX -2.82616 0.00000 0.00000 -1.06504 4.50506
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159 8PY 0.97172 0.00000 0.00000 0.61490 -4.35045
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|
160 8PZ 0.00000 -3.16310 1.82622 0.00000 0.00000
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161 9PX -1.58989 0.00000 0.00000 0.52446 2.74486
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162 9PY 0.93239 0.00000 0.00000 -0.30280 -2.33424
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163 9PZ 0.00000 -0.77700 0.44860 0.00000 0.00000
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164 10D 0 -0.03411 0.00000 0.00000 0.02015 -0.06960
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165 10D+1 0.00000 -0.09237 0.05943 0.00000 0.00000
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166 10D-1 0.00000 0.05943 -0.02374 0.00000 0.00000
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167 10D+2 0.03699 0.00000 0.00000 -0.05794 -0.05762
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168 10D-2 -0.10767 0.00000 0.00000 0.10036 -0.11366
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169 11D 0 -0.08905 0.00000 0.00000 -0.17234 0.64136
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170 11D+1 0.00000 1.10233 -0.58342 0.00000 0.00000
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171 11D-1 0.00000 -0.58342 0.42866 0.00000 0.00000
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172 11D+2 0.34366 0.00000 0.00000 0.16503 0.18656
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173 11D-2 0.14184 0.00000 0.00000 -0.28585 0.99253
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174 12D 0 -0.51373 0.00000 0.00000 -0.17636 1.03247
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175 12D+1 0.00000 1.38186 -0.74215 0.00000 0.00000
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176 12D-1 0.00000 -0.74215 0.52490 0.00000 0.00000
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177 12D+2 0.50407 0.00000 0.00000 0.31036 0.08777
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178 12D-2 -0.70248 0.00000 0.00000 -0.53757 1.70127
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179 13F 0 0.00000 0.02181 -0.01259 0.00000 0.00000
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180 13F+1 0.02159 0.00000 0.00000 -0.11934 0.01216
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181 13F-1 -0.00791 0.00000 0.00000 0.06890 -0.01469
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182 13F+2 0.00000 -0.03503 0.02173 0.00000 0.00000
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183 13F-2 0.00000 0.06218 -0.03503 0.00000 0.00000
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184 13F+3 -0.12154 0.00000 0.00000 0.00000 0.11597
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185 13F-3 0.07273 0.00000 0.00000 -0.28363 -0.00754
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186 14F 0 0.00000 0.43266 -0.24980 0.00000 0.00000
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187 14F+1 0.07622 0.00000 0.00000 0.23450 -0.31610
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188 14F-1 -0.11963 0.00000 0.00000 -0.13539 0.34793
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189 14F+2 0.00000 -0.35190 0.01692 0.00000 0.00000
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190 14F-2 0.00000 0.42325 -0.35190 0.00000 0.00000
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191 14F+3 0.00119 0.00000 0.00000 0.00000 -0.51828
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192 14F-3 0.05601 0.00000 0.00000 0.45396 -0.15132
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193 15G 0 0.01621 0.00000 0.00000 -0.01827 -0.04010
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194 15G+1 0.00000 -0.10814 0.07862 0.00000 0.00000
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195 15G-1 0.00000 0.07862 -0.01735 0.00000 0.00000
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196 15G+2 -0.02038 0.00000 0.00000 -0.01727 0.02595
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197 15G-2 0.00027 0.00000 0.00000 0.02991 -0.05577
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198 15G+3 0.00000 0.01859 0.03219 0.00000 0.00000
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199 15G-3 0.00000 -0.15772 0.09106 0.00000 0.00000
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200 15G+4 0.08232 0.00000 0.00000 0.04535 -0.00272
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201 15G-4 -0.04748 0.00000 0.00000 0.07855 -0.02828
|
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202 4 H 1S -0.03305 0.00000 0.00000 -0.10493 0.24339
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|
203 2S -0.30368 0.00000 0.00000 -1.27719 -1.20305
|
|
204 3S 5.20018 0.00000 0.00000 0.22273 11.19146
|
|
205 4S 3.49251 0.00000 0.00000 -1.82711 5.91761
|
|
206 5S -0.15600 0.00000 0.00000 -0.01564 0.34698
|
|
207 6PX 0.03329 0.00000 0.00000 0.11747 -0.03224
|
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208 6PY 0.05562 0.00000 0.00000 0.06782 -0.03154
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209 6PZ 0.00000 -0.03369 -0.01945 0.00000 0.00000
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210 7PX -0.25807 0.00000 0.00000 -0.89755 -0.13331
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211 7PY -0.43756 0.00000 0.00000 -0.51820 -0.16154
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212 7PZ 0.00000 -0.05686 -0.03283 0.00000 0.00000
|
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213 8PX 2.82616 0.00000 0.00000 1.06504 4.50506
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214 8PY 0.97172 0.00000 0.00000 0.61490 4.35045
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215 8PZ 0.00000 3.16310 1.82622 0.00000 0.00000
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216 9PX 1.58989 0.00000 0.00000 -0.52446 2.74486
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217 9PY 0.93239 0.00000 0.00000 -0.30280 2.33424
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218 9PZ 0.00000 0.77700 0.44860 0.00000 0.00000
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219 10D 0 -0.03411 0.00000 0.00000 0.02015 0.06960
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220 10D+1 0.00000 -0.09237 -0.05943 0.00000 0.00000
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221 10D-1 0.00000 -0.05943 -0.02374 0.00000 0.00000
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222 10D+2 0.03699 0.00000 0.00000 -0.05794 0.05762
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223 10D-2 0.10767 0.00000 0.00000 -0.10036 -0.11366
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224 11D 0 -0.08905 0.00000 0.00000 -0.17234 -0.64136
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225 11D+1 0.00000 1.10233 0.58342 0.00000 0.00000
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226 11D-1 0.00000 0.58342 0.42866 0.00000 0.00000
|
|
227 11D+2 0.34366 0.00000 0.00000 0.16503 -0.18656
|
|
228 11D-2 -0.14184 0.00000 0.00000 0.28585 0.99253
|
|
229 12D 0 -0.51373 0.00000 0.00000 -0.17636 -1.03247
|
|
230 12D+1 0.00000 1.38186 0.74215 0.00000 0.00000
|
|
231 12D-1 0.00000 0.74215 0.52490 0.00000 0.00000
|
|
232 12D+2 0.50407 0.00000 0.00000 0.31036 -0.08777
|
|
233 12D-2 0.70248 0.00000 0.00000 0.53757 1.70127
|
|
234 13F 0 0.00000 -0.02181 -0.01259 0.00000 0.00000
|
|
235 13F+1 -0.02159 0.00000 0.00000 0.11934 0.01216
|
|
236 13F-1 -0.00791 0.00000 0.00000 0.06890 0.01469
|
|
237 13F+2 0.00000 0.03503 0.02173 0.00000 0.00000
|
|
238 13F-2 0.00000 0.06218 0.03503 0.00000 0.00000
|
|
239 13F+3 0.12154 0.00000 0.00000 0.00000 0.11597
|
|
240 13F-3 0.07273 0.00000 0.00000 -0.28363 0.00754
|
|
241 14F 0 0.00000 -0.43266 -0.24980 0.00000 0.00000
|
|
242 14F+1 -0.07622 0.00000 0.00000 -0.23450 -0.31610
|
|
243 14F-1 -0.11963 0.00000 0.00000 -0.13539 -0.34793
|
|
244 14F+2 0.00000 0.35190 0.01692 0.00000 0.00000
|
|
245 14F-2 0.00000 0.42325 0.35190 0.00000 0.00000
|
|
246 14F+3 -0.00119 0.00000 0.00000 0.00000 -0.51828
|
|
247 14F-3 0.05601 0.00000 0.00000 0.45396 0.15132
|
|
248 15G 0 0.01621 0.00000 0.00000 -0.01827 0.04010
|
|
249 15G+1 0.00000 -0.10814 -0.07862 0.00000 0.00000
|
|
250 15G-1 0.00000 -0.07862 -0.01735 0.00000 0.00000
|
|
251 15G+2 -0.02038 0.00000 0.00000 -0.01727 -0.02595
|
|
252 15G-2 -0.00027 0.00000 0.00000 -0.02991 -0.05577
|
|
253 15G+3 0.00000 0.01859 -0.03219 0.00000 0.00000
|
|
254 15G-3 0.00000 0.15772 0.09106 0.00000 0.00000
|
|
255 15G+4 0.08232 0.00000 0.00000 0.04535 0.00272
|
|
256 15G-4 0.04748 0.00000 0.00000 -0.07855 -0.02828
|
|
171 172 173 174 175
|
|
(E')--V (E')--V (E')--V (A2')--V (A2")--V
|
|
Eigenvalues -- 11.12472 11.44582 11.44582 11.44902 11.66511
|
|
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 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.93287 0.00000 0.00000
|
|
8 7PY -0.59456 0.93287 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.09098
|
|
10 8PX 0.00000 0.00000 -4.06534 0.00000 0.00000
|
|
11 8PY -0.10881 -4.06534 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 -1.23599
|
|
13 9PX 0.00000 0.00000 9.52954 0.00000 0.00000
|
|
14 9PY 18.25075 9.52954 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 9.91838
|
|
16 10PX 0.00000 0.00000 6.75167 0.00000 0.00000
|
|
17 10PY 6.45060 6.75167 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 1.17883
|
|
19 11PX 0.00000 0.00000 -0.15122 0.00000 0.00000
|
|
20 11PY 0.61338 -0.15122 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.13138
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.07659 0.39374 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.39374 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 -0.69568 0.32733 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.32733 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 -1.33988 -6.47206 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 -6.47206 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 -0.83558 -2.01183 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 -2.01183 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 1.40577
|
|
43 16F+1 0.00000 0.00000 0.65903 0.00000 0.00000
|
|
44 16F-1 0.93312 0.65903 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 -1.71862 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 -4.19738
|
|
50 17F+1 0.00000 0.00000 -1.53714 0.00000 0.00000
|
|
51 17F-1 -2.67788 -1.53714 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 6.97075 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 -1.21514
|
|
57 18F+1 0.00000 0.00000 -0.94007 0.00000 0.00000
|
|
58 18F-1 -0.81196 -0.94007 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 1.76023 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 -0.00058 0.36663 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.36663 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 -0.81432
|
|
70 19G+4 0.89114 0.23913 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 -0.23913 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.01137 0.70325 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.70325 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 -1.78506
|
|
79 20G+4 0.93300 0.54096 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 -0.54096 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.70857
|
|
82 21H+1 0.00000 0.00000 0.34076 0.00000 0.00000
|
|
83 21H-1 0.29963 0.34076 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 -0.58706 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 -0.69296 0.00000 0.00000
|
|
91 21H-5 -0.64731 0.69296 0.00000 0.00000 0.00000
|
|
92 2 H 1S -0.28104 -0.33975 0.00000 0.00000 0.00000
|
|
93 2S 1.38916 -1.19065 0.00000 0.00000 0.00000
|
|
94 3S -12.92279 -8.01826 0.00000 0.00000 0.00000
|
|
95 4S -6.83306 -5.63587 0.00000 0.00000 0.00000
|
|
96 5S -0.40066 0.32388 0.00000 0.00000 0.00000
|
|
97 6PX 0.00000 0.00000 -0.01432 0.01157 0.00000
|
|
98 6PY -0.05045 -0.26506 0.00000 0.00000 0.00000
|
|
99 6PZ 0.00000 0.00000 0.00000 0.00000 0.00442
|
|
100 7PX 0.00000 0.00000 0.09794 -0.18366 0.00000
|
|
101 7PY -0.22657 1.39762 0.00000 0.00000 0.00000
|
|
102 7PZ 0.00000 0.00000 0.00000 0.00000 0.14620
|
|
103 8PX 0.00000 0.00000 0.60990 3.88776 0.00000
|
|
104 8PY 7.01679 2.02389 0.00000 0.00000 0.00000
|
|
105 8PZ 0.00000 0.00000 0.00000 0.00000 -3.68116
|
|
106 9PX 0.00000 0.00000 0.20679 0.99774 0.00000
|
|
107 9PY 4.09253 2.22174 0.00000 0.00000 0.00000
|
|
108 9PZ 0.00000 0.00000 0.00000 0.00000 -1.09474
|
|
109 10D 0 -0.08037 0.03042 0.00000 0.00000 0.00000
|
|
110 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10D-1 0.00000 0.00000 0.00000 0.00000 -0.08593
|
|
112 10D+2 -0.08040 -0.05508 0.00000 0.00000 0.00000
|
|
113 10D-2 0.00000 0.00000 0.09943 -0.04983 0.00000
|
|
114 11D 0 0.74057 0.04163 0.00000 0.00000 0.00000
|
|
115 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 11D-1 0.00000 0.00000 0.00000 0.00000 1.44442
|
|
117 11D+2 0.88482 0.16316 0.00000 0.00000 0.00000
|
|
118 11D-2 0.00000 0.00000 -0.41666 -1.60570 0.00000
|
|
119 12D 0 1.19219 -0.09692 0.00000 0.00000 0.00000
|
|
120 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 12D-1 0.00000 0.00000 0.00000 0.00000 2.00329
|
|
122 12D+2 1.65060 -0.17749 0.00000 0.00000 0.00000
|
|
123 12D-2 0.00000 0.00000 -0.24961 -2.05832 0.00000
|
|
124 13F 0 0.00000 0.00000 0.00000 0.00000 -0.12602
|
|
125 13F+1 0.00000 0.00000 -0.00647 0.09226 0.00000
|
|
126 13F-1 0.02064 -0.33130 0.00000 0.00000 0.00000
|
|
127 13F+2 0.00000 0.00000 0.00000 0.00000 -0.08449
|
|
128 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 13F+3 0.00000 0.00000 0.10551 -0.11471 0.00000
|
|
130 13F-3 -0.00871 -0.28105 0.00000 0.00000 0.00000
|
|
131 14F 0 0.00000 0.00000 0.00000 0.00000 0.69190
|
|
132 14F+1 0.00000 0.00000 -0.01946 -0.35036 0.00000
|
|
133 14F-1 -0.51698 0.39316 0.00000 0.00000 0.00000
|
|
134 14F+2 0.00000 0.00000 0.00000 0.00000 0.87996
|
|
135 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 14F+3 0.00000 0.00000 -0.23736 -1.15755 0.00000
|
|
137 14F-3 -0.17473 0.43141 0.00000 0.00000 0.00000
|
|
138 15G 0 -0.04631 -0.04148 0.00000 0.00000 0.00000
|
|
139 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 15G-1 0.00000 0.00000 0.00000 0.00000 -0.09701
|
|
141 15G+2 -0.07075 -0.12513 0.00000 0.00000 0.00000
|
|
142 15G-2 0.00000 0.00000 0.03853 0.00783 0.00000
|
|
143 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 15G-3 0.00000 0.00000 0.00000 0.00000 -0.10598
|
|
145 15G+4 0.02985 -0.07710 0.00000 0.00000 0.00000
|
|
146 15G-4 0.00000 0.00000 -0.05706 0.27419 0.00000
|
|
147 3 H 1S 0.14052 0.16987 -0.29423 0.00000 0.00000
|
|
148 2S -0.69458 0.59533 -1.03113 0.00000 0.00000
|
|
149 3S 6.46139 4.00913 -6.94401 0.00000 0.00000
|
|
150 4S 3.41653 2.81793 -4.88080 0.00000 0.00000
|
|
151 5S 0.20033 -0.16194 0.28049 0.00000 0.00000
|
|
152 6PX 0.03154 0.10857 -0.20238 -0.00579 0.00000
|
|
153 6PY 0.00418 -0.07701 0.10857 -0.01002 0.00000
|
|
154 6PZ 0.00000 0.00000 0.00000 0.00000 0.00442
|
|
155 7PX 0.16154 -0.56278 1.07270 0.09183 0.00000
|
|
156 7PY 0.05321 0.42286 -0.56278 0.15906 0.00000
|
|
157 7PZ 0.00000 0.00000 0.00000 0.00000 0.14620
|
|
158 8PX -4.35045 -0.61228 1.67039 -1.94388 0.00000
|
|
159 8PY -0.51841 0.96340 -0.61228 -3.36690 0.00000
|
|
160 8PZ 0.00000 0.00000 0.00000 0.00000 -3.68116
|
|
161 9PX -2.33424 -0.87250 1.71800 -0.49887 0.00000
|
|
162 9PY 0.04952 0.71053 -0.87250 -0.86407 0.00000
|
|
163 9PZ 0.00000 0.00000 0.00000 0.00000 -1.09474
|
|
164 10D 0 0.04018 -0.01521 0.02635 0.00000 0.00000
|
|
165 10D+1 0.00000 0.00000 0.00000 0.00000 -0.07442
|
|
166 10D-1 0.00000 0.00000 0.00000 0.00000 0.04296
|
|
167 10D+2 -0.18019 0.06080 0.06690 0.04316 0.00000
|
|
168 10D-2 -0.05762 0.06690 -0.01645 0.02492 0.00000
|
|
169 11D 0 -0.37029 -0.02082 0.03606 0.00000 0.00000
|
|
170 11D+1 0.00000 0.00000 0.00000 0.00000 1.25091
|
|
171 11D-1 0.00000 0.00000 0.00000 0.00000 -0.72221
|
|
172 11D+2 1.20795 -0.27171 -0.25107 1.39058 0.00000
|
|
173 11D-2 0.18656 -0.25107 0.01821 0.80285 0.00000
|
|
174 12D 0 -0.59610 0.04846 -0.08394 0.00000 0.00000
|
|
175 12D+1 0.00000 0.00000 0.00000 0.00000 1.73490
|
|
176 12D-1 0.00000 0.00000 0.00000 0.00000 -1.00164
|
|
177 12D+2 1.80262 -0.23158 -0.03123 1.78256 0.00000
|
|
178 12D-2 0.08777 -0.03123 -0.19552 1.02916 0.00000
|
|
179 13F 0 0.00000 0.00000 0.00000 0.00000 -0.12602
|
|
180 13F+1 -0.01469 0.14065 -0.25009 -0.04613 0.00000
|
|
181 13F-1 -0.00481 -0.08768 0.14065 -0.07990 0.00000
|
|
182 13F+2 0.00000 0.00000 0.00000 0.00000 0.04224
|
|
183 13F-2 0.00000 0.00000 0.00000 0.00000 -0.07317
|
|
184 13F+3 0.20087 -0.09137 -0.05275 -0.11471 0.00000
|
|
185 13F-3 0.00435 0.14052 -0.24339 0.00000 0.00000
|
|
186 14F 0 0.00000 0.00000 0.00000 0.00000 0.69190
|
|
187 14F+1 0.34793 -0.17867 0.29001 0.17518 0.00000
|
|
188 14F-1 0.08565 0.08370 -0.17867 0.30342 0.00000
|
|
189 14F+2 0.00000 0.00000 0.00000 0.00000 -0.43998
|
|
190 14F-2 0.00000 0.00000 0.00000 0.00000 0.76207
|
|
191 14F+3 -0.89769 0.20556 0.11868 -1.15755 0.00000
|
|
192 14F-3 0.08737 -0.21570 0.37361 0.00000 0.00000
|
|
193 15G 0 0.02315 0.02074 -0.03593 0.00000 0.00000
|
|
194 15G+1 0.00000 0.00000 0.00000 0.00000 -0.08401
|
|
195 15G-1 0.00000 0.00000 0.00000 0.00000 0.04851
|
|
196 15G+2 -0.02580 -0.00238 0.07087 -0.00678 0.00000
|
|
197 15G-2 0.02595 0.07087 -0.08422 -0.00391 0.00000
|
|
198 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
199 15G-3 0.00000 0.00000 0.00000 0.00000 -0.10598
|
|
200 15G+4 0.02514 0.02352 0.05809 0.23746 0.00000
|
|
201 15G-4 0.00272 -0.05809 0.04356 -0.13709 0.00000
|
|
202 4 H 1S 0.14052 0.16987 0.29423 0.00000 0.00000
|
|
203 2S -0.69458 0.59533 1.03113 0.00000 0.00000
|
|
204 3S 6.46139 4.00913 6.94401 0.00000 0.00000
|
|
205 4S 3.41653 2.81793 4.88080 0.00000 0.00000
|
|
206 5S 0.20033 -0.16194 -0.28049 0.00000 0.00000
|
|
207 6PX -0.03154 -0.10857 -0.20238 -0.00579 0.00000
|
|
208 6PY 0.00418 -0.07701 -0.10857 0.01002 0.00000
|
|
209 6PZ 0.00000 0.00000 0.00000 0.00000 0.00442
|
|
210 7PX -0.16154 0.56278 1.07270 0.09183 0.00000
|
|
211 7PY 0.05321 0.42286 0.56278 -0.15906 0.00000
|
|
212 7PZ 0.00000 0.00000 0.00000 0.00000 0.14620
|
|
213 8PX 4.35045 0.61228 1.67039 -1.94388 0.00000
|
|
214 8PY -0.51841 0.96340 0.61228 3.36690 0.00000
|
|
215 8PZ 0.00000 0.00000 0.00000 0.00000 -3.68116
|
|
216 9PX 2.33424 0.87250 1.71800 -0.49887 0.00000
|
|
217 9PY 0.04952 0.71053 0.87250 0.86407 0.00000
|
|
218 9PZ 0.00000 0.00000 0.00000 0.00000 -1.09474
|
|
219 10D 0 0.04018 -0.01521 -0.02635 0.00000 0.00000
|
|
220 10D+1 0.00000 0.00000 0.00000 0.00000 0.07442
|
|
221 10D-1 0.00000 0.00000 0.00000 0.00000 0.04296
|
|
222 10D+2 -0.18019 0.06080 -0.06690 -0.04316 0.00000
|
|
223 10D-2 0.05762 -0.06690 -0.01645 0.02492 0.00000
|
|
224 11D 0 -0.37029 -0.02082 -0.03606 0.00000 0.00000
|
|
225 11D+1 0.00000 0.00000 0.00000 0.00000 -1.25091
|
|
226 11D-1 0.00000 0.00000 0.00000 0.00000 -0.72221
|
|
227 11D+2 1.20795 -0.27171 0.25107 -1.39058 0.00000
|
|
228 11D-2 -0.18656 0.25107 0.01821 0.80285 0.00000
|
|
229 12D 0 -0.59610 0.04846 0.08394 0.00000 0.00000
|
|
230 12D+1 0.00000 0.00000 0.00000 0.00000 -1.73490
|
|
231 12D-1 0.00000 0.00000 0.00000 0.00000 -1.00164
|
|
232 12D+2 1.80262 -0.23158 0.03123 -1.78256 0.00000
|
|
233 12D-2 -0.08777 0.03123 -0.19552 1.02916 0.00000
|
|
234 13F 0 0.00000 0.00000 0.00000 0.00000 -0.12602
|
|
235 13F+1 0.01469 -0.14065 -0.25009 -0.04613 0.00000
|
|
236 13F-1 -0.00481 -0.08768 -0.14065 0.07990 0.00000
|
|
237 13F+2 0.00000 0.00000 0.00000 0.00000 0.04224
|
|
238 13F-2 0.00000 0.00000 0.00000 0.00000 0.07317
|
|
239 13F+3 -0.20087 0.09137 -0.05275 -0.11471 0.00000
|
|
240 13F-3 0.00435 0.14052 0.24339 0.00000 0.00000
|
|
241 14F 0 0.00000 0.00000 0.00000 0.00000 0.69190
|
|
242 14F+1 -0.34793 0.17867 0.29001 0.17518 0.00000
|
|
243 14F-1 0.08565 0.08370 0.17867 -0.30342 0.00000
|
|
244 14F+2 0.00000 0.00000 0.00000 0.00000 -0.43998
|
|
245 14F-2 0.00000 0.00000 0.00000 0.00000 -0.76207
|
|
246 14F+3 0.89769 -0.20556 0.11868 -1.15755 0.00000
|
|
247 14F-3 0.08737 -0.21570 -0.37361 0.00000 0.00000
|
|
248 15G 0 0.02315 0.02074 0.03593 0.00000 0.00000
|
|
249 15G+1 0.00000 0.00000 0.00000 0.00000 0.08401
|
|
250 15G-1 0.00000 0.00000 0.00000 0.00000 0.04851
|
|
251 15G+2 -0.02580 -0.00238 -0.07087 0.00678 0.00000
|
|
252 15G-2 -0.02595 -0.07087 -0.08422 -0.00391 0.00000
|
|
253 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-3 0.00000 0.00000 0.00000 0.00000 -0.10598
|
|
255 15G+4 0.02514 0.02352 -0.05809 -0.23746 0.00000
|
|
256 15G-4 -0.00272 0.05809 0.04356 -0.13709 0.00000
|
|
176 177 178 179 180
|
|
(E")--V (E")--V (A1")--V (E')--V (E')--V
|
|
Eigenvalues -- 12.59567 12.59567 12.72155 12.74231 12.74231
|
|
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 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 -0.00777
|
|
8 7PY 0.00000 0.00000 0.00000 -0.00777 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 -0.04170
|
|
11 8PY 0.00000 0.00000 0.00000 -0.04170 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.30030
|
|
14 9PY 0.00000 0.00000 0.00000 0.30030 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.66299
|
|
17 10PY 0.00000 0.00000 0.00000 0.66299 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.01939
|
|
20 11PY 0.00000 0.00000 0.00000 0.01939 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 -1.27424 0.00000 0.00000 0.00000
|
|
24 12D-1 -1.27424 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.08381 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.08381
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 1.46155 0.00000 0.00000 0.00000
|
|
29 13D-1 1.46155 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 -0.14055 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 -0.14055
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 2.41423 0.00000 0.00000 0.00000
|
|
34 14D-1 2.41423 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 1.33488 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 1.33488
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.39639 0.00000 0.00000 0.00000
|
|
39 15D-1 0.39639 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 -0.14094 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 -0.14094
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 -0.01128
|
|
44 16F-1 0.00000 0.00000 0.00000 -0.01128 0.00000
|
|
45 16F+2 0.60021 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.60021 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 -0.01468
|
|
51 17F-1 0.00000 0.00000 0.00000 -0.01468 0.00000
|
|
52 17F+2 -1.81233 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 -1.81233 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 -0.12608
|
|
58 18F-1 0.00000 0.00000 0.00000 -0.12608 0.00000
|
|
59 18F+2 -0.39797 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 -0.39797 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 -0.08785 0.00000 0.00000 0.00000
|
|
65 19G-1 -0.08785 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.07586 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.07586
|
|
68 19G+3 0.00000 0.00000 -0.05766 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00495 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 -0.00495
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 -0.56692 0.00000 0.00000 0.00000
|
|
74 20G-1 -0.56692 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 -0.22197 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 -0.22197
|
|
77 20G+3 0.00000 0.00000 0.19082 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.43236 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 -0.43236
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.02599
|
|
83 21H-1 0.00000 0.00000 0.00000 0.02599 0.00000
|
|
84 21H+2 0.25087 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.25087 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.09241 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 -0.09241 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.07721
|
|
91 21H-5 0.00000 0.00000 0.00000 -0.07721 0.00000
|
|
92 2 H 1S 0.00000 0.00000 0.00000 -0.06277 0.00000
|
|
93 2S 0.00000 0.00000 0.00000 0.01584 0.00000
|
|
94 3S 0.00000 0.00000 0.00000 0.35176 0.00000
|
|
95 4S 0.00000 0.00000 0.00000 -0.42219 0.00000
|
|
96 5S 0.00000 0.00000 0.00000 0.03216 0.00000
|
|
97 6PX 0.00000 0.00000 0.00000 0.00000 -0.00250
|
|
98 6PY 0.00000 0.00000 0.00000 -0.00894 0.00000
|
|
99 6PZ 0.00374 0.00000 0.00000 0.00000 0.00000
|
|
100 7PX 0.00000 0.00000 0.00000 0.00000 0.02225
|
|
101 7PY 0.00000 0.00000 0.00000 0.07846 0.00000
|
|
102 7PZ 0.18311 0.00000 0.00000 0.00000 0.00000
|
|
103 8PX 0.00000 0.00000 0.00000 0.00000 -0.82010
|
|
104 8PY 0.00000 0.00000 0.00000 -0.31723 0.00000
|
|
105 8PZ -2.24683 0.00000 0.00000 0.00000 0.00000
|
|
106 9PX 0.00000 0.00000 0.00000 0.00000 -0.19445
|
|
107 9PY 0.00000 0.00000 0.00000 0.02081 0.00000
|
|
108 9PZ -0.79575 0.00000 0.00000 0.00000 0.00000
|
|
109 10D 0 0.00000 0.00000 0.00000 -0.13438 0.00000
|
|
110 10D+1 0.00000 0.06642 0.09130 0.00000 0.00000
|
|
111 10D-1 0.05867 0.00000 0.00000 0.00000 0.00000
|
|
112 10D+2 0.00000 0.00000 0.00000 0.01877 0.00000
|
|
113 10D-2 0.00000 0.00000 0.00000 0.00000 0.05974
|
|
114 11D 0 0.00000 0.00000 0.00000 0.06810 0.00000
|
|
115 11D+1 0.00000 0.01802 -0.03213 0.00000 0.00000
|
|
116 11D-1 0.73116 0.00000 0.00000 0.00000 0.00000
|
|
117 11D+2 0.00000 0.00000 0.00000 0.02844 0.00000
|
|
118 11D-2 0.00000 0.00000 0.00000 0.00000 0.17981
|
|
119 12D 0 0.00000 0.00000 0.00000 -0.09753 0.00000
|
|
120 12D+1 0.00000 0.02842 0.07086 0.00000 0.00000
|
|
121 12D-1 1.45527 0.00000 0.00000 0.00000 0.00000
|
|
122 12D+2 0.00000 0.00000 0.00000 -0.05000 0.00000
|
|
123 12D-2 0.00000 0.00000 0.00000 0.00000 0.42183
|
|
124 13F 0 -0.21247 0.00000 0.00000 0.00000 0.00000
|
|
125 13F+1 0.00000 0.00000 0.00000 0.00000 -0.26132
|
|
126 13F-1 0.00000 0.00000 0.00000 0.09670 0.00000
|
|
127 13F+2 -0.34528 0.00000 0.00000 0.00000 0.00000
|
|
128 13F-2 0.00000 -0.07783 -0.07142 0.00000 0.00000
|
|
129 13F+3 0.00000 0.00000 0.00000 0.00000 0.00771
|
|
130 13F-3 0.00000 0.00000 0.00000 -0.06590 0.00000
|
|
131 14F 0 0.60234 0.00000 0.00000 0.00000 0.00000
|
|
132 14F+1 0.00000 0.00000 0.00000 0.00000 0.16631
|
|
133 14F-1 0.00000 0.00000 0.00000 -0.02288 0.00000
|
|
134 14F+2 0.78498 0.00000 0.00000 0.00000 0.00000
|
|
135 14F-2 0.00000 -0.05961 -0.01563 0.00000 0.00000
|
|
136 14F+3 0.00000 0.00000 0.00000 0.00000 0.12433
|
|
137 14F-3 0.00000 0.00000 0.00000 -0.01588 0.00000
|
|
138 15G 0 0.00000 0.00000 0.00000 -0.55418 0.00000
|
|
139 15G+1 0.00000 0.13199 0.54390 0.00000 0.00000
|
|
140 15G-1 0.04298 0.00000 0.00000 0.00000 0.00000
|
|
141 15G+2 0.00000 0.00000 0.00000 0.49660 0.00000
|
|
142 15G-2 0.00000 0.00000 0.00000 0.00000 0.14278
|
|
143 15G+3 0.00000 -0.17299 -0.17283 0.00000 0.00000
|
|
144 15G-3 -0.06058 0.00000 0.00000 0.00000 0.00000
|
|
145 15G+4 0.00000 0.00000 0.00000 -0.07549 0.00000
|
|
146 15G-4 0.00000 0.00000 0.00000 0.00000 -0.12099
|
|
147 3 H 1S 0.00000 0.00000 0.00000 0.03139 -0.05436
|
|
148 2S 0.00000 0.00000 0.00000 -0.00792 0.01371
|
|
149 3S 0.00000 0.00000 0.00000 -0.17588 0.30464
|
|
150 4S 0.00000 0.00000 0.00000 0.21109 -0.36562
|
|
151 5S 0.00000 0.00000 0.00000 -0.01608 0.02786
|
|
152 6PX 0.00000 0.00000 0.00000 0.00279 -0.00733
|
|
153 6PY 0.00000 0.00000 0.00000 -0.00411 0.00279
|
|
154 6PZ -0.00187 0.00324 0.00000 0.00000 0.00000
|
|
155 7PX 0.00000 0.00000 0.00000 -0.02434 0.06441
|
|
156 7PY 0.00000 0.00000 0.00000 0.03631 -0.02434
|
|
157 7PZ -0.09156 0.15858 0.00000 0.00000 0.00000
|
|
158 8PX 0.00000 0.00000 0.00000 -0.21775 -0.44295
|
|
159 8PY 0.00000 0.00000 0.00000 -0.69438 -0.21775
|
|
160 8PZ 1.12342 -1.94582 0.00000 0.00000 0.00000
|
|
161 9PX 0.00000 0.00000 0.00000 -0.09321 -0.03300
|
|
162 9PY 0.00000 0.00000 0.00000 -0.14063 -0.09321
|
|
163 9PZ 0.39787 -0.68914 0.00000 0.00000 0.00000
|
|
164 10D 0 0.00000 0.00000 0.00000 0.06719 -0.11637
|
|
165 10D+1 0.00335 0.06061 -0.04565 0.00000 0.00000
|
|
166 10D-1 0.06448 0.00335 -0.07907 0.00000 0.00000
|
|
167 10D+2 0.00000 0.00000 0.00000 0.04950 0.01774
|
|
168 10D-2 0.00000 0.00000 0.00000 0.01774 0.02901
|
|
169 11D 0 0.00000 0.00000 0.00000 -0.03405 0.05898
|
|
170 11D+1 -0.30880 0.55288 0.01607 0.00000 0.00000
|
|
171 11D-1 0.19631 -0.30880 0.02783 0.00000 0.00000
|
|
172 11D+2 0.00000 0.00000 0.00000 0.14197 0.06554
|
|
173 11D-2 0.00000 0.00000 0.00000 0.06554 0.06629
|
|
174 12D 0 0.00000 0.00000 0.00000 0.04877 -0.08447
|
|
175 12D+1 -0.61785 1.09856 -0.03543 0.00000 0.00000
|
|
176 12D-1 0.38513 -0.61785 -0.06136 0.00000 0.00000
|
|
177 12D+2 0.00000 0.00000 0.00000 0.30387 0.20431
|
|
178 12D-2 0.00000 0.00000 0.00000 0.20431 0.06796
|
|
179 13F 0 0.10623 -0.18400 0.00000 0.00000 0.00000
|
|
180 13F+1 0.00000 0.00000 0.00000 -0.15503 0.00720
|
|
181 13F-1 0.00000 0.00000 0.00000 -0.17181 -0.15503
|
|
182 13F+2 -0.14469 0.11581 0.06185 0.00000 0.00000
|
|
183 13F-2 0.11581 -0.27842 0.03571 0.00000 0.00000
|
|
184 13F+3 0.00000 0.00000 0.00000 -0.00668 -0.00386
|
|
185 13F-3 0.00000 0.00000 0.00000 0.03295 -0.05707
|
|
186 14F 0 -0.30117 0.52164 0.00000 0.00000 0.00000
|
|
187 14F+1 0.00000 0.00000 0.00000 0.08192 0.02442
|
|
188 14F-1 0.00000 0.00000 0.00000 0.11901 0.08192
|
|
189 14F+2 0.15154 -0.36572 0.01353 0.00000 0.00000
|
|
190 14F-2 -0.36572 0.57383 0.00781 0.00000 0.00000
|
|
191 14F+3 0.00000 0.00000 0.00000 -0.10767 -0.06216
|
|
192 14F-3 0.00000 0.00000 0.00000 0.00794 -0.01375
|
|
193 15G 0 0.00000 0.00000 0.00000 0.27709 -0.47994
|
|
194 15G+1 0.03854 0.06523 -0.27195 0.00000 0.00000
|
|
195 15G-1 0.10974 0.03854 -0.47103 0.00000 0.00000
|
|
196 15G+2 0.00000 0.00000 0.00000 0.23123 -0.15321
|
|
197 15G-2 0.00000 0.00000 0.00000 -0.15321 0.40814
|
|
198 15G+3 0.14982 0.08650 -0.17283 0.00000 0.00000
|
|
199 15G-3 0.03029 -0.05246 0.00000 0.00000 0.00000
|
|
200 15G+4 0.00000 0.00000 0.00000 0.07187 0.08508
|
|
201 15G-4 0.00000 0.00000 0.00000 -0.08508 0.02637
|
|
202 4 H 1S 0.00000 0.00000 0.00000 0.03139 0.05436
|
|
203 2S 0.00000 0.00000 0.00000 -0.00792 -0.01371
|
|
204 3S 0.00000 0.00000 0.00000 -0.17588 -0.30464
|
|
205 4S 0.00000 0.00000 0.00000 0.21109 0.36562
|
|
206 5S 0.00000 0.00000 0.00000 -0.01608 -0.02786
|
|
207 6PX 0.00000 0.00000 0.00000 -0.00279 -0.00733
|
|
208 6PY 0.00000 0.00000 0.00000 -0.00411 -0.00279
|
|
209 6PZ -0.00187 -0.00324 0.00000 0.00000 0.00000
|
|
210 7PX 0.00000 0.00000 0.00000 0.02434 0.06441
|
|
211 7PY 0.00000 0.00000 0.00000 0.03631 0.02434
|
|
212 7PZ -0.09156 -0.15858 0.00000 0.00000 0.00000
|
|
213 8PX 0.00000 0.00000 0.00000 0.21775 -0.44295
|
|
214 8PY 0.00000 0.00000 0.00000 -0.69438 0.21775
|
|
215 8PZ 1.12342 1.94582 0.00000 0.00000 0.00000
|
|
216 9PX 0.00000 0.00000 0.00000 0.09321 -0.03300
|
|
217 9PY 0.00000 0.00000 0.00000 -0.14063 0.09321
|
|
218 9PZ 0.39787 0.68914 0.00000 0.00000 0.00000
|
|
219 10D 0 0.00000 0.00000 0.00000 0.06719 0.11637
|
|
220 10D+1 -0.00335 0.06061 -0.04565 0.00000 0.00000
|
|
221 10D-1 0.06448 -0.00335 0.07907 0.00000 0.00000
|
|
222 10D+2 0.00000 0.00000 0.00000 0.04950 -0.01774
|
|
223 10D-2 0.00000 0.00000 0.00000 -0.01774 0.02901
|
|
224 11D 0 0.00000 0.00000 0.00000 -0.03405 -0.05898
|
|
225 11D+1 0.30880 0.55288 0.01607 0.00000 0.00000
|
|
226 11D-1 0.19631 0.30880 -0.02783 0.00000 0.00000
|
|
227 11D+2 0.00000 0.00000 0.00000 0.14197 -0.06554
|
|
228 11D-2 0.00000 0.00000 0.00000 -0.06554 0.06629
|
|
229 12D 0 0.00000 0.00000 0.00000 0.04877 0.08447
|
|
230 12D+1 0.61785 1.09856 -0.03543 0.00000 0.00000
|
|
231 12D-1 0.38513 0.61785 0.06136 0.00000 0.00000
|
|
232 12D+2 0.00000 0.00000 0.00000 0.30387 -0.20431
|
|
233 12D-2 0.00000 0.00000 0.00000 -0.20431 0.06796
|
|
234 13F 0 0.10623 0.18400 0.00000 0.00000 0.00000
|
|
235 13F+1 0.00000 0.00000 0.00000 0.15503 0.00720
|
|
236 13F-1 0.00000 0.00000 0.00000 -0.17181 0.15503
|
|
237 13F+2 -0.14469 -0.11581 -0.06185 0.00000 0.00000
|
|
238 13F-2 -0.11581 -0.27842 0.03571 0.00000 0.00000
|
|
239 13F+3 0.00000 0.00000 0.00000 0.00668 -0.00386
|
|
240 13F-3 0.00000 0.00000 0.00000 0.03295 0.05707
|
|
241 14F 0 -0.30117 -0.52164 0.00000 0.00000 0.00000
|
|
242 14F+1 0.00000 0.00000 0.00000 -0.08192 0.02442
|
|
243 14F-1 0.00000 0.00000 0.00000 0.11901 -0.08192
|
|
244 14F+2 0.15154 0.36572 -0.01353 0.00000 0.00000
|
|
245 14F-2 0.36572 0.57383 0.00781 0.00000 0.00000
|
|
246 14F+3 0.00000 0.00000 0.00000 0.10767 -0.06216
|
|
247 14F-3 0.00000 0.00000 0.00000 0.00794 0.01375
|
|
248 15G 0 0.00000 0.00000 0.00000 0.27709 0.47994
|
|
249 15G+1 -0.03854 0.06523 -0.27195 0.00000 0.00000
|
|
250 15G-1 0.10974 -0.03854 0.47103 0.00000 0.00000
|
|
251 15G+2 0.00000 0.00000 0.00000 0.23123 0.15321
|
|
252 15G-2 0.00000 0.00000 0.00000 0.15321 0.40814
|
|
253 15G+3 -0.14982 0.08650 -0.17283 0.00000 0.00000
|
|
254 15G-3 0.03029 0.05246 0.00000 0.00000 0.00000
|
|
255 15G+4 0.00000 0.00000 0.00000 0.07187 -0.08508
|
|
256 15G-4 0.00000 0.00000 0.00000 0.08508 0.02637
|
|
181 182 183 184 185
|
|
(E")--V (E")--V (A2')--V (A2")--V (E')--V
|
|
Eigenvalues -- 12.77987 12.77987 12.78413 12.80106 12.81617
|
|
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 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 -0.39279
|
|
9 7PZ 0.00000 0.00000 0.00000 -0.04864 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 1.51930
|
|
12 8PZ 0.00000 0.00000 0.00000 -0.07029 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.06191
|
|
15 9PZ 0.00000 0.00000 0.00000 1.02802 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 -0.25124
|
|
18 10PZ 0.00000 0.00000 0.00000 -0.21694 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.12138
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00717 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.27146 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.27146 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.68344
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 -0.36600 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 -0.36600 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 -1.20560
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 -0.09158 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 -0.09158 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 -0.27244
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 -0.07560 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 -0.07560 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.08727
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.17550 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 -0.00624
|
|
45 16F+2 0.00000 -0.20242 0.00000 0.00000 0.00000
|
|
46 16F-2 -0.20242 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 -0.19927 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 -0.61886 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 -0.12127
|
|
52 17F+2 0.00000 0.34537 0.00000 0.00000 0.00000
|
|
53 17F-2 0.34537 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.82521 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.11528 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.30732
|
|
59 18F+2 0.00000 0.19837 0.00000 0.00000 0.00000
|
|
60 18F-2 0.19837 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.81607 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.07813 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.07813 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 -0.14362
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.03245 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 -0.00362
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 -0.03808 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 -0.03808 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.19627
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 -0.43981 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 -0.12562
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.20908 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.12481
|
|
84 21H+2 0.00000 -0.13115 0.00000 0.00000 0.00000
|
|
85 21H-2 -0.13115 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 -0.09012 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.02380 0.00000 0.00000 0.00000
|
|
89 21H-4 -0.02380 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 -0.02171
|
|
92 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.13978
|
|
93 2S 0.00000 0.00000 0.00000 0.00000 0.58740
|
|
94 3S 0.00000 0.00000 0.00000 0.00000 -0.98860
|
|
95 4S 0.00000 0.00000 0.00000 0.00000 -0.75072
|
|
96 5S 0.00000 0.00000 0.00000 0.00000 -0.14008
|
|
97 6PX 0.00000 0.00000 -0.02414 0.00000 0.00000
|
|
98 6PY 0.00000 0.00000 0.00000 0.00000 -0.02589
|
|
99 6PZ 0.00000 -0.01190 0.00000 -0.02163 0.00000
|
|
100 7PX 0.00000 0.00000 -0.08365 0.00000 0.00000
|
|
101 7PY 0.00000 0.00000 0.00000 0.00000 -0.13991
|
|
102 7PZ 0.00000 -0.00148 0.00000 -0.05060 0.00000
|
|
103 8PX 0.00000 0.00000 0.80298 0.00000 0.00000
|
|
104 8PY 0.00000 0.00000 0.00000 0.00000 1.07054
|
|
105 8PZ 0.00000 0.26730 0.00000 -0.40422 0.00000
|
|
106 9PX 0.00000 0.00000 0.32896 0.00000 0.00000
|
|
107 9PY 0.00000 0.00000 0.00000 0.00000 0.85929
|
|
108 9PZ 0.00000 0.15197 0.00000 0.06403 0.00000
|
|
109 10D 0 0.00000 0.00000 0.00000 0.00000 -0.02544
|
|
110 10D+1 0.05962 0.00000 0.00000 0.00000 0.00000
|
|
111 10D-1 0.00000 0.16676 0.00000 0.03461 0.00000
|
|
112 10D+2 0.00000 0.00000 0.00000 0.00000 -0.13430
|
|
113 10D-2 0.00000 0.00000 -0.04015 0.00000 0.00000
|
|
114 11D 0 0.00000 0.00000 0.00000 0.00000 0.21404
|
|
115 11D+1 -0.07033 0.00000 0.00000 0.00000 0.00000
|
|
116 11D-1 0.00000 -0.23684 0.00000 0.20961 0.00000
|
|
117 11D+2 0.00000 0.00000 0.00000 0.00000 0.32499
|
|
118 11D-2 0.00000 0.00000 -0.15138 0.00000 0.00000
|
|
119 12D 0 0.00000 0.00000 0.00000 0.00000 0.38522
|
|
120 12D+1 -0.13404 0.00000 0.00000 0.00000 0.00000
|
|
121 12D-1 0.00000 -0.15775 0.00000 0.13509 0.00000
|
|
122 12D+2 0.00000 0.00000 0.00000 0.00000 0.63118
|
|
123 12D-2 0.00000 0.00000 -0.42342 0.00000 0.00000
|
|
124 13F 0 0.00000 -0.03894 0.00000 0.53857 0.00000
|
|
125 13F+1 0.00000 0.00000 -0.60062 0.00000 0.00000
|
|
126 13F-1 0.00000 0.00000 0.00000 0.00000 0.03597
|
|
127 13F+2 0.00000 0.28292 0.00000 -0.41887 0.00000
|
|
128 13F-2 -0.27029 0.00000 0.00000 0.00000 0.00000
|
|
129 13F+3 0.00000 0.00000 0.31003 0.00000 0.00000
|
|
130 13F-3 0.00000 0.00000 0.00000 0.00000 0.23431
|
|
131 14F 0 0.00000 -0.05335 0.00000 -0.20207 0.00000
|
|
132 14F+1 0.00000 0.00000 0.25035 0.00000 0.00000
|
|
133 14F-1 0.00000 0.00000 0.00000 0.00000 -0.29420
|
|
134 14F+2 0.00000 -0.23914 0.00000 0.31574 0.00000
|
|
135 14F-2 0.22852 0.00000 0.00000 0.00000 0.00000
|
|
136 14F+3 0.00000 0.00000 -0.30539 0.00000 0.00000
|
|
137 14F-3 0.00000 0.00000 0.00000 0.00000 -0.36510
|
|
138 15G 0 0.00000 0.00000 0.00000 0.00000 -0.19565
|
|
139 15G+1 0.59316 0.00000 0.00000 0.00000 0.00000
|
|
140 15G-1 0.00000 0.17028 0.00000 -0.10348 0.00000
|
|
141 15G+2 0.00000 0.00000 0.00000 0.00000 0.08524
|
|
142 15G-2 0.00000 0.00000 -0.02555 0.00000 0.00000
|
|
143 15G+3 -0.31090 0.00000 0.00000 0.00000 0.00000
|
|
144 15G-3 0.00000 -0.20046 0.00000 0.02563 0.00000
|
|
145 15G+4 0.00000 0.00000 0.00000 0.00000 -0.04533
|
|
146 15G-4 0.00000 0.00000 0.11172 0.00000 0.00000
|
|
147 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.06989
|
|
148 2S 0.00000 0.00000 0.00000 0.00000 -0.29370
|
|
149 3S 0.00000 0.00000 0.00000 0.00000 0.49430
|
|
150 4S 0.00000 0.00000 0.00000 0.00000 0.37536
|
|
151 5S 0.00000 0.00000 0.00000 0.00000 0.07004
|
|
152 6PX 0.00000 0.00000 0.01207 0.00000 0.00798
|
|
153 6PY 0.00000 0.00000 0.02091 0.00000 -0.01207
|
|
154 6PZ -0.01031 0.00595 0.00000 -0.02163 0.00000
|
|
155 7PX 0.00000 0.00000 0.04182 0.00000 0.02420
|
|
156 7PY 0.00000 0.00000 0.07244 0.00000 -0.09800
|
|
157 7PZ -0.00128 0.00074 0.00000 -0.05060 0.00000
|
|
158 8PX 0.00000 0.00000 -0.40149 0.00000 -0.26855
|
|
159 8PY 0.00000 0.00000 -0.69540 0.00000 0.60540
|
|
160 8PZ 0.23149 -0.13365 0.00000 -0.40422 0.00000
|
|
161 9PX 0.00000 0.00000 -0.16448 0.00000 -0.29049
|
|
162 9PY 0.00000 0.00000 -0.28489 0.00000 0.35615
|
|
163 9PZ 0.13161 -0.07598 0.00000 0.06403 0.00000
|
|
164 10D 0 0.00000 0.00000 0.00000 0.00000 0.01272
|
|
165 10D+1 0.13997 -0.04639 0.00000 0.02997 0.00000
|
|
166 10D-1 -0.04639 0.08640 0.00000 -0.01730 0.00000
|
|
167 10D+2 0.00000 0.00000 0.03477 0.00000 -0.01940
|
|
168 10D-2 0.00000 0.00000 0.02007 0.00000 0.06634
|
|
169 11D 0 0.00000 0.00000 0.00000 0.00000 -0.10702
|
|
170 11D+1 -0.19521 0.07210 0.00000 0.18153 0.00000
|
|
171 11D-1 0.07210 -0.11195 0.00000 -0.10481 0.00000
|
|
172 11D+2 0.00000 0.00000 0.13110 0.00000 0.00783
|
|
173 11D-2 0.00000 0.00000 0.07569 0.00000 -0.18311
|
|
174 12D 0 0.00000 0.00000 0.00000 0.00000 -0.19261
|
|
175 12D+1 -0.15182 0.01027 0.00000 0.11699 0.00000
|
|
176 12D-1 0.01027 -0.13997 0.00000 -0.06754 0.00000
|
|
177 12D+2 0.00000 0.00000 0.36669 0.00000 -0.10817
|
|
178 12D-2 0.00000 0.00000 0.21171 0.00000 -0.42686
|
|
179 13F 0 -0.03373 0.01947 0.00000 0.53857 0.00000
|
|
180 13F+1 0.00000 0.00000 0.30031 0.00000 0.32901
|
|
181 13F-1 0.00000 0.00000 0.52015 0.00000 0.60583
|
|
182 13F+2 -0.23955 -0.13198 0.00000 0.20943 0.00000
|
|
183 13F-2 0.14462 -0.23955 0.00000 -0.36275 0.00000
|
|
184 13F+3 0.00000 0.00000 0.31003 0.00000 -0.06830
|
|
185 13F-3 0.00000 0.00000 0.00000 0.00000 -0.11715
|
|
186 14F 0 -0.04620 0.02668 0.00000 -0.20207 0.00000
|
|
187 14F+1 0.00000 0.00000 -0.12518 0.00000 -0.06966
|
|
188 14F-1 0.00000 0.00000 -0.21681 0.00000 -0.41485
|
|
189 14F+2 0.20250 0.11161 0.00000 -0.15787 0.00000
|
|
190 14F-2 -0.12222 0.20250 0.00000 0.27344 0.00000
|
|
191 14F+3 0.00000 0.00000 -0.30539 0.00000 0.16969
|
|
192 14F-3 0.00000 0.00000 0.00000 0.00000 0.18255
|
|
193 15G 0 0.00000 0.00000 0.00000 0.00000 0.09782
|
|
194 15G+1 0.27600 0.18312 0.00000 -0.08962 0.00000
|
|
195 15G-1 0.18312 0.48744 0.00000 0.05174 0.00000
|
|
196 15G+2 0.00000 0.00000 0.02213 0.00000 -0.05581
|
|
197 15G-2 0.00000 0.00000 0.01277 0.00000 -0.08144
|
|
198 15G+3 0.15545 0.26925 0.00000 0.00000 0.00000
|
|
199 15G-3 -0.17361 0.10023 0.00000 0.02563 0.00000
|
|
200 15G+4 0.00000 0.00000 0.09675 0.00000 -0.01569
|
|
201 15G-4 0.00000 0.00000 -0.05586 0.00000 -0.01711
|
|
202 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.06989
|
|
203 2S 0.00000 0.00000 0.00000 0.00000 -0.29370
|
|
204 3S 0.00000 0.00000 0.00000 0.00000 0.49430
|
|
205 4S 0.00000 0.00000 0.00000 0.00000 0.37536
|
|
206 5S 0.00000 0.00000 0.00000 0.00000 0.07004
|
|
207 6PX 0.00000 0.00000 0.01207 0.00000 -0.00798
|
|
208 6PY 0.00000 0.00000 -0.02091 0.00000 -0.01207
|
|
209 6PZ 0.01031 0.00595 0.00000 -0.02163 0.00000
|
|
210 7PX 0.00000 0.00000 0.04182 0.00000 -0.02420
|
|
211 7PY 0.00000 0.00000 -0.07244 0.00000 -0.09800
|
|
212 7PZ 0.00128 0.00074 0.00000 -0.05060 0.00000
|
|
213 8PX 0.00000 0.00000 -0.40149 0.00000 0.26855
|
|
214 8PY 0.00000 0.00000 0.69540 0.00000 0.60540
|
|
215 8PZ -0.23149 -0.13365 0.00000 -0.40422 0.00000
|
|
216 9PX 0.00000 0.00000 -0.16448 0.00000 0.29049
|
|
217 9PY 0.00000 0.00000 0.28489 0.00000 0.35615
|
|
218 9PZ -0.13161 -0.07598 0.00000 0.06403 0.00000
|
|
219 10D 0 0.00000 0.00000 0.00000 0.00000 0.01272
|
|
220 10D+1 0.13997 0.04639 0.00000 -0.02997 0.00000
|
|
221 10D-1 0.04639 0.08640 0.00000 -0.01730 0.00000
|
|
222 10D+2 0.00000 0.00000 -0.03477 0.00000 -0.01940
|
|
223 10D-2 0.00000 0.00000 0.02007 0.00000 -0.06634
|
|
224 11D 0 0.00000 0.00000 0.00000 0.00000 -0.10702
|
|
225 11D+1 -0.19521 -0.07210 0.00000 -0.18153 0.00000
|
|
226 11D-1 -0.07210 -0.11195 0.00000 -0.10481 0.00000
|
|
227 11D+2 0.00000 0.00000 -0.13110 0.00000 0.00783
|
|
228 11D-2 0.00000 0.00000 0.07569 0.00000 0.18311
|
|
229 12D 0 0.00000 0.00000 0.00000 0.00000 -0.19261
|
|
230 12D+1 -0.15182 -0.01027 0.00000 -0.11699 0.00000
|
|
231 12D-1 -0.01027 -0.13997 0.00000 -0.06754 0.00000
|
|
232 12D+2 0.00000 0.00000 -0.36669 0.00000 -0.10817
|
|
233 12D-2 0.00000 0.00000 0.21171 0.00000 0.42686
|
|
234 13F 0 0.03373 0.01947 0.00000 0.53857 0.00000
|
|
235 13F+1 0.00000 0.00000 0.30031 0.00000 -0.32901
|
|
236 13F-1 0.00000 0.00000 -0.52015 0.00000 0.60583
|
|
237 13F+2 0.23955 -0.13198 0.00000 0.20943 0.00000
|
|
238 13F-2 0.14462 0.23955 0.00000 0.36275 0.00000
|
|
239 13F+3 0.00000 0.00000 0.31003 0.00000 0.06830
|
|
240 13F-3 0.00000 0.00000 0.00000 0.00000 -0.11715
|
|
241 14F 0 0.04620 0.02668 0.00000 -0.20207 0.00000
|
|
242 14F+1 0.00000 0.00000 -0.12518 0.00000 0.06966
|
|
243 14F-1 0.00000 0.00000 0.21681 0.00000 -0.41485
|
|
244 14F+2 -0.20250 0.11161 0.00000 -0.15787 0.00000
|
|
245 14F-2 -0.12222 -0.20250 0.00000 -0.27344 0.00000
|
|
246 14F+3 0.00000 0.00000 -0.30539 0.00000 -0.16969
|
|
247 14F-3 0.00000 0.00000 0.00000 0.00000 0.18255
|
|
248 15G 0 0.00000 0.00000 0.00000 0.00000 0.09782
|
|
249 15G+1 0.27600 -0.18312 0.00000 0.08962 0.00000
|
|
250 15G-1 -0.18312 0.48744 0.00000 0.05174 0.00000
|
|
251 15G+2 0.00000 0.00000 -0.02213 0.00000 -0.05581
|
|
252 15G-2 0.00000 0.00000 0.01277 0.00000 0.08144
|
|
253 15G+3 0.15545 -0.26925 0.00000 0.00000 0.00000
|
|
254 15G-3 0.17361 0.10023 0.00000 0.02563 0.00000
|
|
255 15G+4 0.00000 0.00000 -0.09675 0.00000 -0.01569
|
|
256 15G-4 0.00000 0.00000 -0.05586 0.00000 0.01711
|
|
186 187 188 189 190
|
|
(E')--V (E")--V (E")--V (A1')--V (E')--V
|
|
Eigenvalues -- 12.81617 12.83611 12.83611 12.84105 12.85803
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.00995 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.05241 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.40924 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -1.89393 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 2.89391 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.36236 0.00000
|
|
7 7PX -0.39279 0.00000 0.00000 0.00000 0.55853
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 1.51930 0.00000 0.00000 0.00000 -2.02159
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.06191 0.00000 0.00000 0.00000 -4.97404
|
|
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123 12D-2 -0.35461 0.00000 0.00000 0.00000 0.26536
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124 13F 0 0.00000 0.00000 0.74306 0.00000 0.00000
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128 13F-2 0.00000 0.09461 0.00000 0.00000 0.00000
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129 13F+3 0.07887 0.00000 0.00000 0.00000 -0.38422
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130 13F-3 0.00000 0.00000 0.00000 0.08136 0.00000
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131 14F 0 0.00000 0.00000 -0.45133 0.00000 0.00000
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133 14F-1 0.00000 0.00000 0.00000 0.15717 0.00000
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134 14F+2 0.00000 0.00000 0.17983 0.00000 0.00000
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135 14F-2 0.00000 -0.13520 0.00000 0.00000 0.00000
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136 14F+3 -0.19594 0.00000 0.00000 0.00000 0.32972
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137 14F-3 0.00000 0.00000 0.00000 -0.00927 0.00000
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138 15G 0 0.00000 0.00000 0.00000 -0.42187 0.00000
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139 15G+1 0.00000 0.26527 0.00000 0.00000 0.00000
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140 15G-1 0.00000 0.00000 -0.00660 0.00000 0.00000
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141 15G+2 0.00000 0.00000 0.00000 0.34065 0.00000
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142 15G-2 -0.10282 0.00000 0.00000 0.00000 -0.02189
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143 15G+3 0.00000 0.03669 0.00000 0.00000 0.00000
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144 15G-3 0.00000 0.00000 0.04928 0.00000 0.00000
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145 15G+4 0.00000 0.00000 0.00000 -0.02871 0.00000
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146 15G-4 0.00582 0.00000 0.00000 0.00000 0.08210
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147 3 H 1S -0.12105 0.00000 0.00000 0.04131 0.17861
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148 2S 0.50871 0.00000 0.00000 -0.01385 -1.41518
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149 3S -0.85616 0.00000 0.00000 -0.88924 5.63133
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150 4S -0.65014 0.00000 0.00000 -0.24667 3.78924
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151 5S -0.12131 0.00000 0.00000 -0.01378 0.07018
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152 6PX -0.02128 0.00000 0.00000 0.01868 -0.00512
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153 6PY 0.00798 0.00000 0.00000 -0.01078 -0.00568
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154 6PZ 0.00000 0.01402 -0.00809 0.00000 0.00000
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155 7PX -0.12594 0.00000 0.00000 -0.05927 0.43028
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156 7PY 0.02420 0.00000 0.00000 0.03422 -0.18165
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157 7PZ 0.00000 0.05444 -0.03143 0.00000 0.00000
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158 8PX 0.91549 0.00000 0.00000 0.10008 -3.01379
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159 8PY -0.26855 0.00000 0.00000 -0.05778 1.64963
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160 8PZ 0.00000 0.26512 -0.15307 0.00000 0.00000
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161 9PX 0.69158 0.00000 0.00000 0.02058 -1.95102
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162 9PY -0.29049 0.00000 0.00000 -0.01188 1.01181
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163 9PZ 0.00000 -0.10898 0.06292 0.00000 0.00000
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164 10D 0 -0.02203 0.00000 0.00000 0.09987 0.08732
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165 10D+1 0.00000 0.00542 -0.03222 0.00000 0.00000
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166 10D-1 0.00000 -0.03222 -0.03178 0.00000 0.00000
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167 10D+2 0.06634 0.00000 0.00000 0.00525 -0.02025
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168 10D-2 -0.09600 0.00000 0.00000 -0.00909 0.11126
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169 11D 0 0.18536 0.00000 0.00000 -0.10159 -0.40186
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170 11D+1 0.00000 -0.16143 0.12318 0.00000 0.00000
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171 11D-1 0.00000 0.12318 -0.01919 0.00000 0.00000
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172 11D+2 -0.18311 0.00000 0.00000 0.02397 0.27015
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173 11D-2 0.21927 0.00000 0.00000 -0.04151 -0.54366
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174 12D 0 0.33361 0.00000 0.00000 -0.13158 -0.75584
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175 12D+1 0.00000 -0.02946 0.12397 0.00000 0.00000
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176 12D-1 0.00000 0.12397 0.11369 0.00000 0.00000
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177 12D+2 -0.42686 0.00000 0.00000 0.00823 0.70357
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178 12D-2 0.38473 0.00000 0.00000 -0.01426 -0.95326
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179 13F 0 0.00000 0.64351 -0.37153 0.00000 0.00000
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180 13F+1 0.22593 0.00000 0.00000 -0.14917 -0.08184
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181 13F-1 0.32901 0.00000 0.00000 0.08612 0.29557
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182 13F+2 0.00000 0.27465 -0.06395 0.00000 0.00000
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183 13F-2 0.00000 -0.38109 0.27465 0.00000 0.00000
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184 13F+3 -0.03943 0.00000 0.00000 0.00000 0.19211
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185 13F-3 0.20291 0.00000 0.00000 0.08136 -0.30050
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186 14F 0 0.00000 -0.39087 0.22567 0.00000 0.00000
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187 14F+1 -0.33442 0.00000 0.00000 0.13612 0.38405
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188 14F-1 -0.06966 0.00000 0.00000 -0.07859 -0.32679
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189 14F+2 0.00000 -0.13641 -0.05644 0.00000 0.00000
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190 14F-2 0.00000 0.10107 -0.13641 0.00000 0.00000
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191 14F+3 0.09797 0.00000 0.00000 0.00000 -0.16486
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192 14F-3 -0.31618 0.00000 0.00000 -0.00927 0.55125
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193 15G 0 -0.16944 0.00000 0.00000 -0.42187 -0.01466
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194 15G+1 0.00000 0.06136 0.11772 0.00000 0.00000
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195 15G-1 0.00000 0.11772 0.19730 0.00000 0.00000
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196 15G+2 -0.08144 0.00000 0.00000 -0.17032 -0.10819
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197 15G-2 0.03823 0.00000 0.00000 0.29501 0.16550
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198 15G+3 0.00000 -0.01835 -0.03178 0.00000 0.00000
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199 15G-3 0.00000 0.04267 -0.02464 0.00000 0.00000
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200 15G+4 0.01711 0.00000 0.00000 0.01436 -0.08018
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201 15G-4 0.03545 0.00000 0.00000 0.02487 -0.05678
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202 4 H 1S 0.12105 0.00000 0.00000 0.04131 -0.17861
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203 2S -0.50871 0.00000 0.00000 -0.01385 1.41518
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204 3S 0.85616 0.00000 0.00000 -0.88924 -5.63133
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205 4S 0.65014 0.00000 0.00000 -0.24667 -3.78924
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206 5S 0.12131 0.00000 0.00000 -0.01378 -0.07018
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207 6PX -0.02128 0.00000 0.00000 -0.01868 -0.00512
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208 6PY -0.00798 0.00000 0.00000 -0.01078 0.00568
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209 6PZ 0.00000 -0.01402 -0.00809 0.00000 0.00000
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210 7PX -0.12594 0.00000 0.00000 0.05927 0.43028
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211 7PY -0.02420 0.00000 0.00000 0.03422 0.18165
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212 7PZ 0.00000 -0.05444 -0.03143 0.00000 0.00000
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213 8PX 0.91549 0.00000 0.00000 -0.10008 -3.01379
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214 8PY 0.26855 0.00000 0.00000 -0.05778 -1.64963
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215 8PZ 0.00000 -0.26512 -0.15307 0.00000 0.00000
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216 9PX 0.69158 0.00000 0.00000 -0.02058 -1.95102
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217 9PY 0.29049 0.00000 0.00000 -0.01188 -1.01181
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218 9PZ 0.00000 0.10898 0.06292 0.00000 0.00000
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219 10D 0 0.02203 0.00000 0.00000 0.09987 -0.08732
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220 10D+1 0.00000 0.00542 0.03222 0.00000 0.00000
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221 10D-1 0.00000 0.03222 -0.03178 0.00000 0.00000
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222 10D+2 -0.06634 0.00000 0.00000 0.00525 0.02025
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223 10D-2 -0.09600 0.00000 0.00000 0.00909 0.11126
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224 11D 0 -0.18536 0.00000 0.00000 -0.10159 0.40186
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225 11D+1 0.00000 -0.16143 -0.12318 0.00000 0.00000
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226 11D-1 0.00000 -0.12318 -0.01919 0.00000 0.00000
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227 11D+2 0.18311 0.00000 0.00000 0.02397 -0.27015
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228 11D-2 0.21927 0.00000 0.00000 0.04151 -0.54366
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229 12D 0 -0.33361 0.00000 0.00000 -0.13158 0.75584
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230 12D+1 0.00000 -0.02946 -0.12397 0.00000 0.00000
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231 12D-1 0.00000 -0.12397 0.11369 0.00000 0.00000
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232 12D+2 0.42686 0.00000 0.00000 0.00823 -0.70357
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233 12D-2 0.38473 0.00000 0.00000 0.01426 -0.95326
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234 13F 0 0.00000 -0.64351 -0.37153 0.00000 0.00000
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235 13F+1 0.22593 0.00000 0.00000 0.14917 -0.08184
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236 13F-1 -0.32901 0.00000 0.00000 0.08612 -0.29557
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237 13F+2 0.00000 -0.27465 -0.06395 0.00000 0.00000
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238 13F-2 0.00000 -0.38109 -0.27465 0.00000 0.00000
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239 13F+3 -0.03943 0.00000 0.00000 0.00000 0.19211
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240 13F-3 -0.20291 0.00000 0.00000 0.08136 0.30050
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241 14F 0 0.00000 0.39087 0.22567 0.00000 0.00000
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242 14F+1 -0.33442 0.00000 0.00000 -0.13612 0.38405
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243 14F-1 0.06966 0.00000 0.00000 -0.07859 0.32679
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244 14F+2 0.00000 0.13641 -0.05644 0.00000 0.00000
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245 14F-2 0.00000 0.10107 0.13641 0.00000 0.00000
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246 14F+3 0.09797 0.00000 0.00000 0.00000 -0.16486
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247 14F-3 0.31618 0.00000 0.00000 -0.00927 -0.55125
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248 15G 0 0.16944 0.00000 0.00000 -0.42187 0.01466
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249 15G+1 0.00000 0.06136 -0.11772 0.00000 0.00000
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250 15G-1 0.00000 -0.11772 0.19730 0.00000 0.00000
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251 15G+2 0.08144 0.00000 0.00000 -0.17032 0.10819
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252 15G-2 0.03823 0.00000 0.00000 -0.29501 0.16550
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253 15G+3 0.00000 -0.01835 0.03178 0.00000 0.00000
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254 15G-3 0.00000 -0.04267 -0.02464 0.00000 0.00000
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255 15G+4 -0.01711 0.00000 0.00000 0.01436 0.08018
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256 15G-4 0.03545 0.00000 0.00000 -0.02487 -0.05678
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|
191 192 193 194 195
|
|
(E')--V (E")--V (E")--V (A1')--V (A1")--V
|
|
Eigenvalues -- 12.85803 12.98363 12.98363 13.02144 13.40398
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|
1 1 C 1S 0.00000 0.00000 0.00000 0.01980 0.00000
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2 2S 0.00000 0.00000 0.00000 -0.31862 0.00000
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3 3S 0.00000 0.00000 0.00000 -3.20327 0.00000
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4 4S 0.00000 0.00000 0.00000 13.69171 0.00000
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5 5S 0.00000 0.00000 0.00000 -1.30416 0.00000
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6 6S 0.00000 0.00000 0.00000 1.37161 0.00000
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7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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8 7PY 0.55853 0.00000 0.00000 0.00000 0.00000
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9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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11 8PY -2.02159 0.00000 0.00000 0.00000 0.00000
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12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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14 9PY -4.97404 0.00000 0.00000 0.00000 0.00000
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15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
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17 10PY -3.30129 0.00000 0.00000 0.00000 0.00000
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18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
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20 11PY -0.25074 0.00000 0.00000 0.00000 0.00000
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|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 1.35093 0.00000
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|
23 12D+1 0.00000 0.00000 -0.04622 0.00000 0.00000
|
|
24 12D-1 0.00000 0.04622 0.00000 0.00000 0.00000
|
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25 12D+2 -1.00119 0.00000 0.00000 0.00000 0.00000
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|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 13D 0 0.00000 0.00000 0.00000 -2.75791 0.00000
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126 13F-1 -0.25248 0.00000 0.00000 0.27867 0.00000
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128 13F-2 0.00000 0.00000 0.59588 0.00000 0.66386
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130 13F-3 -0.34698 0.00000 0.00000 0.16154 0.00000
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131 14F 0 0.00000 -0.07515 0.00000 0.00000 0.00000
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133 14F-1 0.57273 0.00000 0.00000 -0.53999 0.00000
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134 14F+2 0.00000 0.12748 0.00000 0.00000 0.00000
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135 14F-2 0.00000 0.00000 -0.33710 0.00000 -0.60182
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137 14F-3 0.63653 0.00000 0.00000 -0.66295 0.00000
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138 15G 0 -0.01692 0.00000 0.00000 -0.11440 0.00000
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139 15G+1 0.00000 0.00000 0.33031 0.00000 -0.02201
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140 15G-1 0.00000 0.31796 0.00000 0.00000 0.00000
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141 15G+2 0.22797 0.00000 0.00000 0.04582 0.00000
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142 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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143 15G+3 0.00000 0.00000 -0.09932 0.00000 -0.19359
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144 15G-3 0.00000 -0.39938 0.00000 0.00000 0.00000
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145 15G+4 0.10307 0.00000 0.00000 -0.22308 0.00000
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146 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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147 3 H 1S -0.10312 0.00000 0.00000 -0.20993 0.00000
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148 2S 0.81705 0.00000 0.00000 1.53725 0.00000
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149 3S -3.25125 0.00000 0.00000 -1.17467 0.00000
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150 4S -2.18772 0.00000 0.00000 -1.47446 0.00000
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151 5S -0.04052 0.00000 0.00000 -0.12870 0.00000
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152 6PX -0.00568 0.00000 0.00000 0.02456 0.00000
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153 6PY -0.01168 0.00000 0.00000 -0.01418 0.00000
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154 6PZ 0.00000 -0.00436 -0.00756 0.00000 0.00000
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155 7PX -0.18165 0.00000 0.00000 -0.48897 0.00000
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156 7PY 0.22053 0.00000 0.00000 0.28231 0.00000
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157 7PZ 0.00000 0.00716 0.01240 0.00000 0.00000
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158 8PX 1.64963 0.00000 0.00000 2.02421 0.00000
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159 8PY -1.10897 0.00000 0.00000 -1.16868 0.00000
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160 8PZ 0.00000 0.12293 0.21292 0.00000 0.00000
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161 9PX 1.01181 0.00000 0.00000 1.22559 0.00000
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162 9PY -0.78269 0.00000 0.00000 -0.70759 0.00000
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163 9PZ 0.00000 -0.01646 -0.02851 0.00000 0.00000
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164 10D 0 -0.05041 0.00000 0.00000 -0.15483 0.00000
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165 10D+1 0.00000 0.08418 -0.07674 0.00000 -0.11259
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166 10D-1 0.00000 0.17394 -0.08418 0.00000 -0.19502
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167 10D+2 0.08787 0.00000 0.00000 -0.00472 0.00000
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168 10D-2 -0.02025 0.00000 0.00000 0.00817 0.00000
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169 11D 0 0.23201 0.00000 0.00000 0.35761 0.00000
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170 11D+1 0.00000 -0.09906 -0.03665 0.00000 0.06775
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171 11D-1 0.00000 -0.07773 0.09906 0.00000 0.11735
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172 11D+2 -0.23172 0.00000 0.00000 -0.26459 0.00000
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173 11D-2 0.27015 0.00000 0.00000 0.45828 0.00000
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174 12D 0 0.43639 0.00000 0.00000 0.84984 0.00000
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175 12D+1 0.00000 -0.09125 -0.07412 0.00000 -0.20892
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176 12D-1 0.00000 -0.03125 0.09125 0.00000 -0.36186
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177 12D+2 -0.14085 0.00000 0.00000 -0.66000 0.00000
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178 12D-2 0.70357 0.00000 0.00000 1.14316 0.00000
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179 13F 0 0.00000 -0.10559 -0.18288 0.00000 0.00000
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180 13F+1 0.29557 0.00000 0.00000 0.24134 0.00000
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181 13F-1 0.25946 0.00000 0.00000 -0.13934 0.00000
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182 13F+2 0.00000 -0.47520 0.20903 0.00000 -0.57492
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183 13F-2 0.00000 -0.20903 0.23383 0.00000 -0.33193
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184 13F+3 0.33275 0.00000 0.00000 0.00000 0.00000
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185 13F-3 0.17349 0.00000 0.00000 0.16154 0.00000
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186 14F 0 0.00000 0.03757 0.06508 0.00000 0.00000
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187 14F+1 -0.32679 0.00000 0.00000 -0.46765 0.00000
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188 14F-1 0.00671 0.00000 0.00000 0.27000 0.00000
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189 14F+2 0.00000 0.28469 -0.09077 0.00000 0.52119
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190 14F-2 0.00000 0.09077 -0.17988 0.00000 0.30091
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191 14F+3 -0.28554 0.00000 0.00000 0.00000 0.00000
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192 14F-3 -0.31826 0.00000 0.00000 -0.66295 0.00000
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193 15G 0 0.00846 0.00000 0.00000 -0.11440 0.00000
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194 15G+1 0.00000 -0.28071 -0.15589 0.00000 0.01101
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195 15G-1 0.00000 -0.16825 0.28071 0.00000 0.01906
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196 15G+2 0.04058 0.00000 0.00000 -0.02291 0.00000
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197 15G-2 -0.10819 0.00000 0.00000 0.03968 0.00000
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198 15G+3 0.00000 -0.08602 0.04966 0.00000 -0.19359
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199 15G-3 0.00000 0.19969 0.34587 0.00000 0.00000
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200 15G+4 -0.03581 0.00000 0.00000 0.11154 0.00000
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201 15G-4 0.08018 0.00000 0.00000 0.19320 0.00000
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202 4 H 1S -0.10312 0.00000 0.00000 -0.20993 0.00000
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203 2S 0.81705 0.00000 0.00000 1.53725 0.00000
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204 3S -3.25125 0.00000 0.00000 -1.17467 0.00000
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205 4S -2.18772 0.00000 0.00000 -1.47446 0.00000
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206 5S -0.04052 0.00000 0.00000 -0.12870 0.00000
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207 6PX 0.00568 0.00000 0.00000 -0.02456 0.00000
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208 6PY -0.01168 0.00000 0.00000 -0.01418 0.00000
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209 6PZ 0.00000 -0.00436 0.00756 0.00000 0.00000
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210 7PX 0.18165 0.00000 0.00000 0.48897 0.00000
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211 7PY 0.22053 0.00000 0.00000 0.28231 0.00000
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212 7PZ 0.00000 0.00716 -0.01240 0.00000 0.00000
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213 8PX -1.64963 0.00000 0.00000 -2.02421 0.00000
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214 8PY -1.10897 0.00000 0.00000 -1.16868 0.00000
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215 8PZ 0.00000 0.12293 -0.21292 0.00000 0.00000
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216 9PX -1.01181 0.00000 0.00000 -1.22559 0.00000
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217 9PY -0.78269 0.00000 0.00000 -0.70759 0.00000
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218 9PZ 0.00000 -0.01646 0.02851 0.00000 0.00000
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219 10D 0 -0.05041 0.00000 0.00000 -0.15483 0.00000
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220 10D+1 0.00000 -0.08418 -0.07674 0.00000 -0.11259
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221 10D-1 0.00000 0.17394 0.08418 0.00000 0.19502
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222 10D+2 0.08787 0.00000 0.00000 -0.00472 0.00000
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223 10D-2 0.02025 0.00000 0.00000 -0.00817 0.00000
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224 11D 0 0.23201 0.00000 0.00000 0.35761 0.00000
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225 11D+1 0.00000 0.09906 -0.03665 0.00000 0.06775
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226 11D-1 0.00000 -0.07773 -0.09906 0.00000 -0.11735
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227 11D+2 -0.23172 0.00000 0.00000 -0.26459 0.00000
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228 11D-2 -0.27015 0.00000 0.00000 -0.45828 0.00000
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229 12D 0 0.43639 0.00000 0.00000 0.84984 0.00000
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230 12D+1 0.00000 0.09125 -0.07412 0.00000 -0.20892
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231 12D-1 0.00000 -0.03125 -0.09125 0.00000 0.36186
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232 12D+2 -0.14085 0.00000 0.00000 -0.66000 0.00000
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233 12D-2 -0.70357 0.00000 0.00000 -1.14316 0.00000
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234 13F 0 0.00000 -0.10559 0.18288 0.00000 0.00000
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235 13F+1 -0.29557 0.00000 0.00000 -0.24134 0.00000
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236 13F-1 0.25946 0.00000 0.00000 -0.13934 0.00000
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237 13F+2 0.00000 -0.47520 -0.20903 0.00000 0.57492
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238 13F-2 0.00000 0.20903 0.23383 0.00000 -0.33193
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239 13F+3 -0.33275 0.00000 0.00000 0.00000 0.00000
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240 13F-3 0.17349 0.00000 0.00000 0.16154 0.00000
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241 14F 0 0.00000 0.03757 -0.06508 0.00000 0.00000
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242 14F+1 0.32679 0.00000 0.00000 0.46765 0.00000
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243 14F-1 0.00671 0.00000 0.00000 0.27000 0.00000
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244 14F+2 0.00000 0.28469 0.09077 0.00000 -0.52119
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245 14F-2 0.00000 -0.09077 -0.17988 0.00000 0.30091
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246 14F+3 0.28554 0.00000 0.00000 0.00000 0.00000
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247 14F-3 -0.31826 0.00000 0.00000 -0.66295 0.00000
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248 15G 0 0.00846 0.00000 0.00000 -0.11440 0.00000
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249 15G+1 0.00000 0.28071 -0.15589 0.00000 0.01101
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250 15G-1 0.00000 -0.16825 -0.28071 0.00000 -0.01906
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251 15G+2 0.04058 0.00000 0.00000 -0.02291 0.00000
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252 15G-2 0.10819 0.00000 0.00000 -0.03968 0.00000
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253 15G+3 0.00000 0.08602 0.04966 0.00000 -0.19359
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254 15G-3 0.00000 0.19969 -0.34587 0.00000 0.00000
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255 15G+4 -0.03581 0.00000 0.00000 0.11154 0.00000
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256 15G-4 -0.08018 0.00000 0.00000 -0.19320 0.00000
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|
196 197 198 199 200
|
|
(E')--V (E')--V (A1')--V (A2')--V (E')--V
|
|
Eigenvalues -- 13.48992 13.48992 13.51092 13.64959 13.66710
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|
1 1 C 1S 0.00000 0.00000 -0.00414 0.00000 0.00000
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2 2S 0.00000 0.00000 -0.10018 0.00000 0.00000
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3 3S 0.00000 0.00000 -0.97133 0.00000 0.00000
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4 4S 0.00000 0.00000 3.88179 0.00000 0.00000
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5 5S 0.00000 0.00000 0.84495 0.00000 0.00000
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6 6S 0.00000 0.00000 0.83731 0.00000 0.00000
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7 7PX 0.17397 0.00000 0.00000 0.00000 0.00000
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8 7PY 0.00000 0.17397 0.00000 0.00000 -0.21007
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9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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10 8PX -0.77125 0.00000 0.00000 0.00000 0.00000
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11 8PY 0.00000 -0.77125 0.00000 0.00000 0.66465
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12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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13 9PX 1.77848 0.00000 0.00000 0.00000 0.00000
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14 9PY 0.00000 1.77848 0.00000 0.00000 1.14664
|
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15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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16 10PX 0.27501 0.00000 0.00000 0.00000 0.00000
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17 10PY 0.00000 0.27501 0.00000 0.00000 0.01473
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|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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19 11PX -0.07620 0.00000 0.00000 0.00000 0.00000
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|
20 11PY 0.00000 -0.07620 0.00000 0.00000 0.15496
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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22 12D 0 0.00000 0.00000 0.51384 0.00000 0.00000
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23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 12D+2 0.00000 -0.12886 0.00000 0.00000 0.03472
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|
26 12D-2 -0.12886 0.00000 0.00000 0.00000 0.00000
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|
27 13D 0 0.00000 0.00000 -1.03198 0.00000 0.00000
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28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.28625 0.00000 0.00000 -0.34139
|
|
31 13D-2 0.28625 0.00000 0.00000 0.00000 0.00000
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32 14D 0 0.00000 0.00000 1.12425 0.00000 0.00000
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33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 -1.08651 0.00000 0.00000 1.12739
|
|
36 14D-2 -1.08651 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 -0.10992 0.00000 0.00000
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|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.18004 0.00000 0.00000 -0.31366
|
|
41 15D-2 0.18004 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.18535 0.00000 0.00000 0.00000 0.00000
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80 20G-4 -0.01191 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.25843 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00166 0.00000 0.00000
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91 21H-5 0.00000 0.17645 0.00000 0.00000 -0.31993
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92 2 H 1S 0.00000 0.10159 -0.33218 0.00000 -0.19437
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103 8PX 0.02293 0.00000 0.00000 0.40841 0.00000
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116 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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117 11D+2 0.00000 0.09789 0.27094 0.00000 -0.13629
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118 11D-2 -0.15439 0.00000 0.00000 -0.60763 0.00000
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119 12D 0 0.00000 -0.02833 -0.15938 0.00000 -0.20950
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120 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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121 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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122 12D+2 0.00000 -0.13818 0.66807 0.00000 0.78538
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123 12D-2 0.13422 0.00000 0.00000 -0.36086 0.00000
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124 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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125 13F+1 -0.23980 0.00000 0.00000 0.17752 0.00000
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126 13F-1 0.00000 -0.16923 -0.49953 0.00000 -0.75854
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127 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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128 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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129 13F+3 0.05635 0.00000 0.00000 0.39855 0.00000
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130 13F-3 0.00000 0.19637 0.40014 0.00000 0.47178
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131 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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132 14F+1 0.26201 0.00000 0.00000 -0.26749 0.00000
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133 14F-1 0.00000 0.15092 0.31289 0.00000 0.53927
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134 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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135 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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136 14F+3 -0.03244 0.00000 0.00000 -0.56780 0.00000
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137 14F-3 0.00000 -0.03775 -0.54678 0.00000 -0.56942
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138 15G 0 0.00000 -0.10257 0.10087 0.00000 0.11712
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139 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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140 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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141 15G+2 0.00000 0.11146 -0.05921 0.00000 0.16218
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142 15G-2 -0.68999 0.00000 0.00000 0.40646 0.00000
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143 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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144 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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145 15G+4 0.00000 -0.14728 0.06367 0.00000 -0.22389
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146 15G-4 0.27373 0.00000 0.00000 -0.03964 0.00000
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147 3 H 1S 0.08798 -0.05080 -0.33218 0.00000 0.09718
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148 2S -0.40198 0.23208 0.99610 0.00000 -0.41858
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149 3S -0.92243 0.53256 -1.57787 0.00000 0.29704
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150 4S 0.24727 -0.14276 -0.25881 0.00000 0.51283
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151 5S 0.01648 -0.00952 -0.14446 0.00000 0.04622
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152 6PX -0.05425 0.02864 -0.06404 0.00238 -0.03336
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153 6PY 0.02864 -0.02117 0.03697 0.00413 0.01872
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154 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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155 7PX 0.19758 -0.08864 -0.12076 -0.02933 0.10604
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156 7PY -0.08864 0.09523 0.06972 -0.05079 -0.17349
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157 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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158 8PX 0.27708 -0.14673 0.71581 -0.20420 -0.62775
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159 8PY -0.14673 0.10765 -0.41327 -0.35369 -0.43185
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160 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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161 9PX -0.13527 -0.03987 0.35975 -0.00526 -0.22749
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162 9PY -0.03987 -0.18131 -0.20770 -0.00912 0.32754
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163 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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164 10D 0 0.18222 -0.10521 0.03616 0.00000 -0.03163
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165 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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166 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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167 10D+2 0.10597 0.07110 0.06697 -0.31332 -0.12820
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168 10D-2 -0.05126 0.10597 -0.11599 -0.18089 -0.19653
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169 11D 0 -0.11347 0.06551 0.07600 0.00000 -0.01928
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170 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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171 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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172 11D+2 -0.10924 -0.09132 -0.13547 0.52622 0.38153
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173 11D-2 0.03482 -0.10924 0.23464 0.30382 0.29897
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174 12D 0 -0.02454 0.01417 -0.15938 0.00000 0.10475
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175 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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176 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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177 12D+2 0.11795 0.06612 -0.33404 0.31251 0.32103
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178 12D-2 -0.07008 0.11795 0.57857 0.18043 -0.26809
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179 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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180 13F+1 -0.18687 -0.03055 -0.43261 -0.08876 0.31310
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181 13F-1 -0.03055 -0.22215 0.24977 -0.15374 -0.21623
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182 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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183 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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184 13F+3 -0.02818 -0.04880 0.00000 0.39855 0.04930
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185 13F-3 0.17006 -0.09818 0.40014 0.00000 -0.23589
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186 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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187 14F+1 0.17869 0.04810 0.27097 0.13375 -0.22128
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188 14F-1 0.04810 0.23424 -0.15645 0.23166 0.15599
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189 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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190 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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191 14F+3 0.01622 0.02809 0.00000 -0.56780 -0.15893
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192 14F-3 -0.03269 0.01888 -0.54678 0.00000 0.28471
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193 15G 0 -0.08883 0.05129 0.10087 0.00000 -0.05856
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194 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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195 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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196 15G+2 -0.34704 -0.48963 0.02961 -0.35201 0.17579
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197 15G-2 -0.08890 -0.34704 -0.05128 -0.20323 0.00786
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198 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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199 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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200 15G+4 -0.05475 -0.24212 -0.03184 -0.03433 0.00707
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201 15G-4 0.17889 0.05475 -0.05514 0.01982 -0.13335
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202 4 H 1S -0.08798 -0.05080 -0.33218 0.00000 0.09718
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203 2S 0.40198 0.23208 0.99610 0.00000 -0.41858
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204 3S 0.92243 0.53256 -1.57787 0.00000 0.29704
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205 4S -0.24727 -0.14276 -0.25881 0.00000 0.51283
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206 5S -0.01648 -0.00952 -0.14446 0.00000 0.04622
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207 6PX -0.05425 -0.02864 0.06404 0.00238 0.03336
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208 6PY -0.02864 -0.02117 0.03697 -0.00413 0.01872
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209 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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210 7PX 0.19758 0.08864 0.12076 -0.02933 -0.10604
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211 7PY 0.08864 0.09523 0.06972 0.05079 -0.17349
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212 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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213 8PX 0.27708 0.14673 -0.71581 -0.20420 0.62775
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214 8PY 0.14673 0.10765 -0.41327 0.35369 -0.43185
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215 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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216 9PX -0.13527 0.03987 -0.35975 -0.00526 0.22749
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217 9PY 0.03987 -0.18131 -0.20770 0.00912 0.32754
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218 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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219 10D 0 -0.18222 -0.10521 0.03616 0.00000 -0.03163
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220 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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221 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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222 10D+2 -0.10597 0.07110 0.06697 0.31332 -0.12820
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223 10D-2 -0.05126 -0.10597 0.11599 -0.18089 0.19653
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224 11D 0 0.11347 0.06551 0.07600 0.00000 -0.01928
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225 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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226 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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227 11D+2 0.10924 -0.09132 -0.13547 -0.52622 0.38153
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228 11D-2 0.03482 0.10924 -0.23464 0.30382 -0.29897
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229 12D 0 0.02454 0.01417 -0.15938 0.00000 0.10475
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230 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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231 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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232 12D+2 -0.11795 0.06612 -0.33404 -0.31251 0.32103
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233 12D-2 -0.07008 -0.11795 -0.57857 0.18043 0.26809
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234 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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235 13F+1 -0.18687 0.03055 0.43261 -0.08876 -0.31310
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236 13F-1 0.03055 -0.22215 0.24977 0.15374 -0.21623
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237 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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238 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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239 13F+3 -0.02818 0.04880 0.00000 0.39855 -0.04930
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240 13F-3 -0.17006 -0.09818 0.40014 0.00000 -0.23589
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241 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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242 14F+1 0.17869 -0.04810 -0.27097 0.13375 0.22128
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243 14F-1 -0.04810 0.23424 -0.15645 -0.23166 0.15599
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244 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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245 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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246 14F+3 0.01622 -0.02809 0.00000 -0.56780 0.15893
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247 14F-3 0.03269 0.01888 -0.54678 0.00000 0.28471
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248 15G 0 0.08883 0.05129 0.10087 0.00000 -0.05856
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249 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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250 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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251 15G+2 0.34704 -0.48963 0.02961 0.35201 0.17579
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252 15G-2 -0.08890 0.34704 0.05128 -0.20323 -0.00786
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253 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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254 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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255 15G+4 0.05475 -0.24212 -0.03184 0.03433 0.00707
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|
256 15G-4 0.17889 -0.05475 0.05514 0.01982 0.13335
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|
201 202 203 204 205
|
|
(E')--V (A2")--V (A1')--V (E")--V (E")--V
|
|
Eigenvalues -- 13.66710 13.80730 13.91780 13.94933 13.94933
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|
1 1 C 1S 0.00000 0.00000 0.00078 0.00000 0.00000
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2 2S 0.00000 0.00000 -0.02929 0.00000 0.00000
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3 3S 0.00000 0.00000 0.11903 0.00000 0.00000
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4 4S 0.00000 0.00000 -2.39524 0.00000 0.00000
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5 5S 0.00000 0.00000 5.83387 0.00000 0.00000
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6 6S 0.00000 0.00000 -0.15111 0.00000 0.00000
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7 7PX -0.21007 0.00000 0.00000 0.00000 0.00000
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8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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9 7PZ 0.00000 -0.02522 0.00000 0.00000 0.00000
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10 8PX 0.66465 0.00000 0.00000 0.00000 0.00000
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11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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12 8PZ 0.00000 -0.04300 0.00000 0.00000 0.00000
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13 9PX 1.14664 0.00000 0.00000 0.00000 0.00000
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14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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15 9PZ 0.00000 0.64842 0.00000 0.00000 0.00000
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16 10PX 0.01473 0.00000 0.00000 0.00000 0.00000
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17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
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18 10PZ 0.00000 -0.11323 0.00000 0.00000 0.00000
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19 11PX 0.15496 0.00000 0.00000 0.00000 0.00000
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20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.04068 0.00000 0.00000 0.00000
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22 12D 0 0.00000 0.00000 -0.35563 0.00000 0.00000
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23 12D+1 0.00000 0.00000 0.00000 0.09048 0.00000
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24 12D-1 0.00000 0.00000 0.00000 0.00000 0.09048
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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26 12D-2 0.03472 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.67403 0.00000 0.00000
|
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28 13D+1 0.00000 0.00000 0.00000 -0.11498 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 -0.11498
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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31 13D-2 -0.34139 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 -1.02806 0.00000 0.00000
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|
33 14D+1 0.00000 0.00000 0.00000 -0.28714 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 -0.28714
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 1.12739 0.00000 0.00000 0.00000 0.00000
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|
37 15D 0 0.00000 0.00000 -0.18704 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 -0.14827 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 -0.14827
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 -0.31366 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.17876 0.00000 0.00000 0.00000
|
|
43 16F+1 -0.14629 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 -0.14037
|
|
46 16F-2 0.00000 0.00000 0.00000 -0.14037 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 -0.09521 0.00000 0.00000
|
|
49 17F 0 0.00000 -0.53571 0.00000 0.00000 0.00000
|
|
50 17F+1 0.31197 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.19841
|
|
53 17F-2 0.00000 0.00000 0.00000 0.19841 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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60 18F-2 0.00000 0.00000 0.00000 -0.42908 0.00000
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61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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62 18F-3 0.00000 0.00000 -1.44224 0.00000 0.00000
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63 19G 0 0.00000 0.00000 -0.10890 0.00000 0.00000
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65 19G-1 0.00000 0.00000 0.00000 0.00000 -0.03295
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66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 19G-2 0.16710 0.00000 0.00000 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 19G-3 0.00000 0.05905 0.00000 0.00000 0.00000
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71 19G-4 0.05605 0.00000 0.00000 0.00000 0.00000
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73 20G+1 0.00000 0.00000 0.00000 0.05499 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 0.15381 0.00000 0.00000 0.00000
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81 21H 0 0.00000 0.34177 0.00000 0.00000 0.00000
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82 21H+1 -0.02054 0.00000 0.00000 0.00000 0.00000
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83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.10518 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 -0.04079 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.16959 0.00000
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104 8PY 0.00000 0.00000 0.42650 0.00000 0.00000
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112 10D+2 0.00000 0.00000 0.47995 0.00000 0.00000
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113 10D-2 -0.24166 0.00000 0.00000 0.00000 0.00000
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114 11D 0 0.00000 0.00000 0.58734 0.00000 0.00000
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115 11D+1 0.00000 0.00000 0.00000 -1.09363 0.00000
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116 11D-1 0.00000 0.28768 0.00000 0.00000 -0.24975
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117 11D+2 0.00000 0.00000 -0.47989 0.00000 0.00000
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118 11D-2 0.55414 0.00000 0.00000 0.00000 0.00000
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119 12D 0 0.00000 0.00000 -0.56082 0.00000 0.00000
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120 12D+1 0.00000 0.00000 0.00000 0.74355 0.00000
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121 12D-1 0.00000 0.04961 0.00000 0.00000 0.01084
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122 12D+2 0.00000 0.00000 0.27502 0.00000 0.00000
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123 12D-2 0.16624 0.00000 0.00000 0.00000 0.00000
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124 13F 0 0.00000 -0.09960 0.00000 0.00000 0.05065
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125 13F+1 -0.03546 0.00000 0.00000 0.00000 0.00000
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126 13F-1 0.00000 0.00000 -0.19332 0.00000 0.00000
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127 13F+2 0.00000 0.06621 0.00000 0.00000 0.00526
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128 13F-2 0.00000 0.00000 0.00000 0.06179 0.00000
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129 13F+3 -0.05692 0.00000 0.00000 0.00000 0.00000
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130 13F-3 0.00000 0.00000 0.02647 0.00000 0.00000
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131 14F 0 0.00000 0.20973 0.00000 0.00000 -0.03334
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132 14F+1 0.02823 0.00000 0.00000 0.00000 0.00000
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133 14F-1 0.00000 0.00000 0.27131 0.00000 0.00000
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134 14F+2 0.00000 -0.04804 0.00000 0.00000 -0.06316
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135 14F-2 0.00000 0.00000 0.00000 -0.19117 0.00000
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136 14F+3 0.18352 0.00000 0.00000 0.00000 0.00000
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137 14F-3 0.00000 0.00000 -0.02904 0.00000 0.00000
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138 15G 0 0.00000 0.00000 0.15304 0.00000 0.00000
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139 15G+1 0.00000 0.00000 0.00000 -0.05938 0.00000
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140 15G-1 0.00000 -0.37470 0.00000 0.00000 -0.19740
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141 15G+2 0.00000 0.00000 0.17883 0.00000 0.00000
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142 15G-2 0.18033 0.00000 0.00000 0.00000 0.00000
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143 15G+3 0.00000 0.00000 0.00000 -0.16708 0.00000
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144 15G-3 0.00000 0.46032 0.00000 0.00000 0.14108
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145 15G+4 0.00000 0.00000 -0.12313 0.00000 0.00000
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146 15G-4 -0.08406 0.00000 0.00000 0.00000 0.00000
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147 3 H 1S -0.16833 0.00000 0.00481 0.00000 0.00000
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148 2S 0.72500 0.00000 0.00685 0.00000 0.00000
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149 3S -0.51448 0.00000 -2.05421 0.00000 0.00000
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150 4S -0.88825 0.00000 -0.15821 0.00000 0.00000
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151 5S -0.08006 0.00000 0.02166 0.00000 0.00000
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152 6PX 0.05724 0.00000 0.01681 0.00000 0.00000
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153 6PY -0.03336 0.00000 -0.00971 0.00000 0.00000
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154 6PZ 0.00000 0.03553 0.00000 0.01628 -0.00940
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155 7PX -0.29594 0.00000 -0.04502 0.00000 0.00000
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156 7PY 0.10604 0.00000 0.02599 0.00000 0.00000
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157 7PZ 0.00000 -0.03313 0.00000 0.00979 -0.00565
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158 8PX 0.29302 0.00000 0.36936 0.00000 0.00000
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159 8PY -0.62775 0.00000 -0.21325 0.00000 0.00000
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160 8PZ 0.00000 -0.19865 0.00000 0.02267 -0.01309
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161 9PX 0.59022 0.00000 0.09362 0.00000 0.00000
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162 9PY -0.22749 0.00000 -0.05405 0.00000 0.00000
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163 9PZ 0.00000 -0.02225 0.00000 0.02400 -0.01386
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164 10D 0 0.05479 0.00000 -0.62563 0.00000 0.00000
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165 10D+1 0.00000 -0.16960 0.00000 0.45698 0.43130
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166 10D-1 0.00000 0.09792 0.00000 0.43130 0.95501
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167 10D+2 -0.19653 0.00000 -0.23998 0.00000 0.00000
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168 10D-2 0.09874 0.00000 0.41565 0.00000 0.00000
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169 11D 0 0.03340 0.00000 0.58734 0.00000 0.00000
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170 11D+1 0.00000 0.24914 0.00000 -0.46072 -0.36541
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171 11D-1 0.00000 -0.14384 0.00000 -0.36541 -0.88266
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172 11D+2 0.29897 0.00000 0.23995 0.00000 0.00000
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173 11D-2 0.03631 0.00000 -0.41560 0.00000 0.00000
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174 12D 0 -0.18144 0.00000 -0.56082 0.00000 0.00000
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175 12D+1 0.00000 0.04296 0.00000 0.19401 0.31728
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176 12D-1 0.00000 -0.02481 0.00000 0.31728 0.56037
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177 12D+2 -0.26809 0.00000 -0.13751 0.00000 0.00000
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178 12D-2 0.63060 0.00000 0.23818 0.00000 0.00000
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179 13F 0 0.00000 -0.09960 0.00000 0.04386 -0.02532
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180 13F+1 -0.57777 0.00000 -0.16742 0.00000 0.00000
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181 13F-1 0.31310 0.00000 0.09666 0.00000 0.00000
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182 13F+2 0.00000 -0.03310 0.00000 0.02448 0.04766
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183 13F-2 0.00000 0.05734 0.00000 0.01939 0.02448
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184 13F+3 0.02846 0.00000 0.00000 0.00000 0.00000
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185 13F-3 0.40857 0.00000 0.02647 0.00000 0.00000
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186 14F 0 0.00000 0.20973 0.00000 -0.02888 0.01667
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187 14F+1 0.41151 0.00000 0.23496 0.00000 0.00000
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188 14F-1 -0.22128 0.00000 -0.13565 0.00000 0.00000
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189 14F+2 0.00000 0.02402 0.00000 -0.05543 -0.15917
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190 14F-2 0.00000 -0.04161 0.00000 -0.09516 -0.05543
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191 14F+3 -0.09176 0.00000 0.00000 0.00000 0.00000
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192 14F-3 -0.49313 0.00000 -0.02904 0.00000 0.00000
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193 15G 0 0.10143 0.00000 0.15304 0.00000 0.00000
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194 15G+1 0.00000 -0.32450 0.00000 -0.16289 0.05976
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|
195 15G-1 0.00000 0.18735 0.00000 0.05976 -0.09388
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196 15G+2 0.00786 0.00000 -0.08942 0.00000 0.00000
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197 15G-2 0.16671 0.00000 0.15487 0.00000 0.00000
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198 15G+3 0.00000 0.00000 0.00000 0.08354 0.14470
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199 15G-3 0.00000 0.46032 0.00000 0.12218 -0.07054
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200 15G+4 0.13335 0.00000 0.06156 0.00000 0.00000
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|
201 15G-4 0.14691 0.00000 0.10663 0.00000 0.00000
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|
202 4 H 1S 0.16833 0.00000 0.00481 0.00000 0.00000
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|
203 2S -0.72500 0.00000 0.00685 0.00000 0.00000
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|
204 3S 0.51448 0.00000 -2.05421 0.00000 0.00000
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|
205 4S 0.88825 0.00000 -0.15821 0.00000 0.00000
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|
206 5S 0.08006 0.00000 0.02166 0.00000 0.00000
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|
207 6PX 0.05724 0.00000 -0.01681 0.00000 0.00000
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|
208 6PY 0.03336 0.00000 -0.00971 0.00000 0.00000
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209 6PZ 0.00000 0.03553 0.00000 -0.01628 -0.00940
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210 7PX -0.29594 0.00000 0.04502 0.00000 0.00000
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211 7PY -0.10604 0.00000 0.02599 0.00000 0.00000
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212 7PZ 0.00000 -0.03313 0.00000 -0.00979 -0.00565
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213 8PX 0.29302 0.00000 -0.36936 0.00000 0.00000
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|
214 8PY 0.62775 0.00000 -0.21325 0.00000 0.00000
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|
215 8PZ 0.00000 -0.19865 0.00000 -0.02267 -0.01309
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|
216 9PX 0.59022 0.00000 -0.09362 0.00000 0.00000
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217 9PY 0.22749 0.00000 -0.05405 0.00000 0.00000
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|
218 9PZ 0.00000 -0.02225 0.00000 -0.02400 -0.01386
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219 10D 0 -0.05479 0.00000 -0.62563 0.00000 0.00000
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220 10D+1 0.00000 0.16960 0.00000 0.45698 -0.43130
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221 10D-1 0.00000 0.09792 0.00000 -0.43130 0.95501
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222 10D+2 0.19653 0.00000 -0.23998 0.00000 0.00000
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223 10D-2 0.09874 0.00000 -0.41565 0.00000 0.00000
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224 11D 0 -0.03340 0.00000 0.58734 0.00000 0.00000
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225 11D+1 0.00000 -0.24914 0.00000 -0.46072 0.36541
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226 11D-1 0.00000 -0.14384 0.00000 0.36541 -0.88266
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|
227 11D+2 -0.29897 0.00000 0.23995 0.00000 0.00000
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228 11D-2 0.03631 0.00000 0.41560 0.00000 0.00000
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229 12D 0 0.18144 0.00000 -0.56082 0.00000 0.00000
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230 12D+1 0.00000 -0.04296 0.00000 0.19401 -0.31728
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231 12D-1 0.00000 -0.02481 0.00000 -0.31728 0.56037
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232 12D+2 0.26809 0.00000 -0.13751 0.00000 0.00000
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|
233 12D-2 0.63060 0.00000 -0.23818 0.00000 0.00000
|
|
234 13F 0 0.00000 -0.09960 0.00000 -0.04386 -0.02532
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235 13F+1 -0.57777 0.00000 0.16742 0.00000 0.00000
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236 13F-1 -0.31310 0.00000 0.09666 0.00000 0.00000
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237 13F+2 0.00000 -0.03310 0.00000 -0.02448 0.04766
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238 13F-2 0.00000 -0.05734 0.00000 0.01939 -0.02448
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239 13F+3 0.02846 0.00000 0.00000 0.00000 0.00000
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240 13F-3 -0.40857 0.00000 0.02647 0.00000 0.00000
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241 14F 0 0.00000 0.20973 0.00000 0.02888 0.01667
|
|
242 14F+1 0.41151 0.00000 -0.23496 0.00000 0.00000
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|
243 14F-1 0.22128 0.00000 -0.13565 0.00000 0.00000
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244 14F+2 0.00000 0.02402 0.00000 0.05543 -0.15917
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245 14F-2 0.00000 0.04161 0.00000 -0.09516 0.05543
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246 14F+3 -0.09176 0.00000 0.00000 0.00000 0.00000
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247 14F-3 0.49313 0.00000 -0.02904 0.00000 0.00000
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248 15G 0 -0.10143 0.00000 0.15304 0.00000 0.00000
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249 15G+1 0.00000 0.32450 0.00000 -0.16289 -0.05976
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250 15G-1 0.00000 0.18735 0.00000 -0.05976 -0.09388
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251 15G+2 -0.00786 0.00000 -0.08942 0.00000 0.00000
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|
252 15G-2 0.16671 0.00000 -0.15487 0.00000 0.00000
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253 15G+3 0.00000 0.00000 0.00000 0.08354 -0.14470
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254 15G-3 0.00000 0.46032 0.00000 -0.12218 -0.07054
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255 15G+4 -0.13335 0.00000 0.06156 0.00000 0.00000
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|
256 15G-4 0.14691 0.00000 -0.10663 0.00000 0.00000
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|
206 207 208 209 210
|
|
(E')--V (E')--V (E")--V (E")--V (A1")--V
|
|
Eigenvalues -- 13.99901 13.99901 14.00840 14.00840 14.13716
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
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5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 -0.18611 0.00000 0.00000 0.00000
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|
8 7PY -0.18611 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.73216 0.00000 0.00000 0.00000
|
|
11 8PY 0.73216 0.00000 0.00000 0.00000 0.00000
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|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 1.33741 0.00000 0.00000 0.00000
|
|
14 9PY 1.33741 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.07764 0.00000 0.00000 0.00000
|
|
17 10PY 0.07764 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.15232 0.00000 0.00000 0.00000
|
|
20 11PY 0.15232 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.09103 0.00000
|
|
24 12D-1 0.00000 0.00000 -0.09103 0.00000 0.00000
|
|
25 12D+2 0.11268 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.11268 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 -0.15252 0.00000
|
|
29 13D-1 0.00000 0.00000 0.15252 0.00000 0.00000
|
|
30 13D+2 -0.11812 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 -0.11812 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 -0.33200 0.00000
|
|
34 14D-1 0.00000 0.00000 0.33200 0.00000 0.00000
|
|
35 14D+2 2.09576 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 2.09576 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 -0.14753 0.00000
|
|
39 15D-1 0.00000 0.00000 0.14753 0.00000 0.00000
|
|
40 15D+2 1.60101 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 1.60101 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 -0.16836 0.00000 0.00000 0.00000
|
|
44 16F-1 -0.16836 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 -0.09692 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.09692 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.12517 0.00000 0.00000 0.00000
|
|
51 17F-1 0.12517 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.40749 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 -0.40749 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 -0.11944 0.00000 0.00000 0.00000
|
|
58 18F-1 -0.11944 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.47143 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 -0.47143 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.15754 0.00000
|
|
65 19G-1 0.00000 0.00000 -0.15754 0.00000 0.00000
|
|
66 19G+2 0.07738 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.07738 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 -0.54253
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 -0.08683 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.08683 0.00000 0.00000 0.00000
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72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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73 20G+1 0.00000 0.00000 0.00000 0.08291 0.00000
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74 20G-1 0.00000 0.00000 -0.08291 0.00000 0.00000
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75 20G+2 -0.18630 0.00000 0.00000 0.00000 0.00000
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76 20G-2 0.00000 -0.18630 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.98618
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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79 20G+4 0.12009 0.00000 0.00000 0.00000 0.00000
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80 20G-4 0.00000 -0.12009 0.00000 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 -0.01405 0.00000 0.00000 0.00000
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83 21H-1 -0.01405 0.00000 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.13190 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 -0.13190 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 -0.18919 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 -0.18919 0.00000
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90 21H+5 0.00000 0.15144 0.00000 0.00000 0.00000
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91 21H-5 -0.15144 0.00000 0.00000 0.00000 0.00000
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92 2 H 1S -0.07421 0.00000 0.00000 0.00000 0.00000
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93 2S 0.47693 0.00000 0.00000 0.00000 0.00000
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94 3S 0.40683 0.00000 0.00000 0.00000 0.00000
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95 4S 0.37809 0.00000 0.00000 0.00000 0.00000
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96 5S -0.23937 0.00000 0.00000 0.00000 0.00000
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97 6PX 0.00000 0.07956 0.00000 0.00000 0.00000
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98 6PY 0.03388 0.00000 0.00000 0.00000 0.00000
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99 6PZ 0.00000 0.00000 -0.05705 0.00000 0.00000
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100 7PX 0.00000 0.06532 0.00000 0.00000 0.00000
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101 7PY -0.25869 0.00000 0.00000 0.00000 0.00000
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102 7PZ 0.00000 0.00000 0.02046 0.00000 0.00000
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103 8PX 0.00000 -0.89448 0.00000 0.00000 0.00000
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104 8PY 0.25223 0.00000 0.00000 0.00000 0.00000
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105 8PZ 0.00000 0.00000 0.15964 0.00000 0.00000
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106 9PX 0.00000 -1.53699 0.00000 0.00000 0.00000
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107 9PY 0.39622 0.00000 0.00000 0.00000 0.00000
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108 9PZ 0.00000 0.00000 -0.12669 0.00000 0.00000
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109 10D 0 0.83501 0.00000 0.00000 0.00000 0.00000
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110 10D+1 0.00000 0.00000 0.00000 0.16676 -0.81015
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111 10D-1 0.00000 0.00000 0.51379 0.00000 0.00000
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112 10D+2 -0.38325 0.00000 0.00000 0.00000 0.00000
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113 10D-2 0.00000 0.32297 0.00000 0.00000 0.00000
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114 11D 0 -0.77680 0.00000 0.00000 0.00000 0.00000
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115 11D+1 0.00000 0.00000 0.00000 -0.29174 0.86580
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116 11D-1 0.00000 0.00000 -0.49242 0.00000 0.00000
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117 11D+2 0.37624 0.00000 0.00000 0.00000 0.00000
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118 11D-2 0.00000 -0.25954 0.00000 0.00000 0.00000
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119 12D 0 0.66424 0.00000 0.00000 0.00000 0.00000
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120 12D+1 0.00000 0.00000 0.00000 0.60597 -0.00358
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121 12D-1 0.00000 0.00000 0.26565 0.00000 0.00000
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122 12D+2 0.14504 0.00000 0.00000 0.00000 0.00000
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123 12D-2 0.00000 1.28024 0.00000 0.00000 0.00000
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124 13F 0 0.00000 0.00000 -0.05208 0.00000 0.00000
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125 13F+1 0.00000 -0.07834 0.00000 0.00000 0.00000
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126 13F-1 -0.00168 0.00000 0.00000 0.00000 0.00000
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127 13F+2 0.00000 0.00000 0.05777 0.00000 0.00000
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128 13F-2 0.00000 0.00000 0.00000 0.66434 0.22211
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129 13F+3 0.00000 -0.42468 0.00000 0.00000 0.00000
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130 13F-3 0.04586 0.00000 0.00000 0.00000 0.00000
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131 14F 0 0.00000 0.00000 0.16376 0.00000 0.00000
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132 14F+1 0.00000 0.12054 0.00000 0.00000 0.00000
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133 14F-1 -0.14163 0.00000 0.00000 0.00000 0.00000
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134 14F+2 0.00000 0.00000 -0.05693 0.00000 0.00000
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135 14F-2 0.00000 0.00000 0.00000 -0.62119 -0.32877
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136 14F+3 0.00000 0.60731 0.00000 0.00000 0.00000
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137 14F-3 -0.10243 0.00000 0.00000 0.00000 0.00000
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138 15G 0 -0.09049 0.00000 0.00000 0.00000 0.00000
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139 15G+1 0.00000 0.00000 0.00000 -0.12735 0.12974
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|
140 15G-1 0.00000 0.00000 -0.38981 0.00000 0.00000
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141 15G+2 -0.10577 0.00000 0.00000 0.00000 0.00000
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|
142 15G-2 0.00000 -0.04806 0.00000 0.00000 0.00000
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143 15G+3 0.00000 0.00000 0.00000 -0.34368 0.15931
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|
144 15G-3 0.00000 0.00000 0.25869 0.00000 0.00000
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145 15G+4 0.11432 0.00000 0.00000 0.00000 0.00000
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|
146 15G-4 0.00000 -0.42187 0.00000 0.00000 0.00000
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|
147 3 H 1S 0.03710 -0.06427 0.00000 0.00000 0.00000
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|
148 2S -0.23846 0.41303 0.00000 0.00000 0.00000
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|
149 3S -0.20341 0.35232 0.00000 0.00000 0.00000
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|
150 4S -0.18904 0.32743 0.00000 0.00000 0.00000
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151 5S 0.11968 -0.20730 0.00000 0.00000 0.00000
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152 6PX 0.01978 0.04530 0.00000 0.00000 0.00000
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153 6PY 0.06814 0.01978 0.00000 0.00000 0.00000
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|
154 6PZ 0.00000 0.00000 0.02852 0.04941 0.00000
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|
155 7PX 0.14030 -0.17768 0.00000 0.00000 0.00000
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156 7PY -0.01568 0.14030 0.00000 0.00000 0.00000
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157 7PZ 0.00000 0.00000 -0.01023 -0.01772 0.00000
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158 8PX -0.49654 -0.03445 0.00000 0.00000 0.00000
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|
159 8PY -0.60780 -0.49654 0.00000 0.00000 0.00000
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|
160 8PZ 0.00000 0.00000 -0.07982 -0.13826 0.00000
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161 9PX -0.83711 -0.08708 0.00000 0.00000 0.00000
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|
162 9PY -1.05369 -0.83711 0.00000 0.00000 0.00000
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163 9PZ 0.00000 0.00000 0.06335 0.10972 0.00000
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164 10D 0 -0.41750 0.72314 0.00000 0.00000 0.00000
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|
165 10D+1 0.00000 0.00000 -0.29469 -0.34365 0.40507
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|
166 10D-1 0.00000 0.00000 0.00338 0.29469 0.70161
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|
167 10D+2 0.14641 0.30580 0.00000 0.00000 0.00000
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|
168 10D-2 0.30580 -0.20670 0.00000 0.00000 0.00000
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169 11D 0 0.38840 -0.67273 0.00000 0.00000 0.00000
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|
170 11D+1 0.00000 0.00000 0.33955 0.29638 -0.43290
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|
171 11D-1 0.00000 0.00000 0.09570 -0.33955 -0.74980
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|
172 11D+2 -0.10060 -0.27530 0.00000 0.00000 0.00000
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|
173 11D-2 -0.27530 0.21730 0.00000 0.00000 0.00000
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174 12D 0 -0.33212 0.57525 0.00000 0.00000 0.00000
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|
175 12D+1 0.00000 0.00000 -0.37742 -0.04774 0.00179
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|
176 12D-1 0.00000 0.00000 -0.38807 0.37742 0.00310
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|
177 12D+2 0.99644 0.49156 0.00000 0.00000 0.00000
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|
178 12D-2 0.49156 0.42884 0.00000 0.00000 0.00000
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|
179 13F 0 0.00000 0.00000 0.02604 0.04510 0.00000
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|
180 13F+1 -0.03319 -0.02084 0.00000 0.00000 0.00000
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|
181 13F-1 -0.05917 -0.03319 0.00000 0.00000 0.00000
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|
182 13F+2 0.00000 0.00000 -0.48381 0.31268 -0.19236
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|
183 13F-2 0.00000 0.00000 -0.31268 0.12275 -0.11106
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|
184 13F+3 0.36778 0.21234 0.00000 0.00000 0.00000
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|
185 13F-3 -0.02293 0.03972 0.00000 0.00000 0.00000
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186 14F 0 0.00000 0.00000 -0.08188 -0.14182 0.00000
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187 14F+1 0.11352 -0.07609 0.00000 0.00000 0.00000
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|
188 14F-1 0.05499 0.11352 0.00000 0.00000 0.00000
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|
189 14F+2 0.00000 0.00000 0.45166 -0.29363 0.28472
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|
190 14F-2 0.00000 0.00000 0.29363 -0.11260 0.16438
|
|
191 14F+3 -0.52595 -0.30366 0.00000 0.00000 0.00000
|
|
192 14F-3 0.05122 -0.08871 0.00000 0.00000 0.00000
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|
193 15G 0 0.04524 -0.07836 0.00000 0.00000 0.00000
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|
194 15G+1 0.00000 0.00000 0.22394 0.26052 -0.06487
|
|
195 15G-1 0.00000 0.00000 -0.00194 -0.22394 -0.11236
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|
196 15G+2 -0.06249 0.02499 0.00000 0.00000 0.00000
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|
197 15G-2 0.02499 -0.09134 0.00000 0.00000 0.00000
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|
198 15G+3 0.00000 0.00000 -0.29763 0.17184 0.15931
|
|
199 15G-3 0.00000 0.00000 -0.12934 -0.22403 0.00000
|
|
200 15G+4 0.34498 0.13317 0.00000 0.00000 0.00000
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|
201 15G-4 -0.13317 -0.19121 0.00000 0.00000 0.00000
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|
202 4 H 1S 0.03710 0.06427 0.00000 0.00000 0.00000
|
|
203 2S -0.23846 -0.41303 0.00000 0.00000 0.00000
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|
204 3S -0.20341 -0.35232 0.00000 0.00000 0.00000
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|
205 4S -0.18904 -0.32743 0.00000 0.00000 0.00000
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|
206 5S 0.11968 0.20730 0.00000 0.00000 0.00000
|
|
207 6PX -0.01978 0.04530 0.00000 0.00000 0.00000
|
|
208 6PY 0.06814 -0.01978 0.00000 0.00000 0.00000
|
|
209 6PZ 0.00000 0.00000 0.02852 -0.04941 0.00000
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|
210 7PX -0.14030 -0.17768 0.00000 0.00000 0.00000
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|
211 7PY -0.01568 -0.14030 0.00000 0.00000 0.00000
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212 7PZ 0.00000 0.00000 -0.01023 0.01772 0.00000
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213 8PX 0.49654 -0.03445 0.00000 0.00000 0.00000
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|
214 8PY -0.60780 0.49654 0.00000 0.00000 0.00000
|
|
215 8PZ 0.00000 0.00000 -0.07982 0.13826 0.00000
|
|
216 9PX 0.83711 -0.08708 0.00000 0.00000 0.00000
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|
217 9PY -1.05369 0.83711 0.00000 0.00000 0.00000
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|
218 9PZ 0.00000 0.00000 0.06335 -0.10972 0.00000
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|
219 10D 0 -0.41750 -0.72314 0.00000 0.00000 0.00000
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|
220 10D+1 0.00000 0.00000 0.29469 -0.34365 0.40507
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221 10D-1 0.00000 0.00000 0.00338 -0.29469 -0.70161
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|
222 10D+2 0.14641 -0.30580 0.00000 0.00000 0.00000
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223 10D-2 -0.30580 -0.20670 0.00000 0.00000 0.00000
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|
224 11D 0 0.38840 0.67273 0.00000 0.00000 0.00000
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|
225 11D+1 0.00000 0.00000 -0.33955 0.29638 -0.43290
|
|
226 11D-1 0.00000 0.00000 0.09570 0.33955 0.74980
|
|
227 11D+2 -0.10060 0.27530 0.00000 0.00000 0.00000
|
|
228 11D-2 0.27530 0.21730 0.00000 0.00000 0.00000
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|
229 12D 0 -0.33212 -0.57525 0.00000 0.00000 0.00000
|
|
230 12D+1 0.00000 0.00000 0.37742 -0.04774 0.00179
|
|
231 12D-1 0.00000 0.00000 -0.38807 -0.37742 -0.00310
|
|
232 12D+2 0.99644 -0.49156 0.00000 0.00000 0.00000
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|
233 12D-2 -0.49156 0.42884 0.00000 0.00000 0.00000
|
|
234 13F 0 0.00000 0.00000 0.02604 -0.04510 0.00000
|
|
235 13F+1 0.03319 -0.02084 0.00000 0.00000 0.00000
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|
236 13F-1 -0.05917 0.03319 0.00000 0.00000 0.00000
|
|
237 13F+2 0.00000 0.00000 -0.48381 -0.31268 0.19236
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|
238 13F-2 0.00000 0.00000 0.31268 0.12275 -0.11106
|
|
239 13F+3 -0.36778 0.21234 0.00000 0.00000 0.00000
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|
240 13F-3 -0.02293 -0.03972 0.00000 0.00000 0.00000
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|
241 14F 0 0.00000 0.00000 -0.08188 0.14182 0.00000
|
|
242 14F+1 -0.11352 -0.07609 0.00000 0.00000 0.00000
|
|
243 14F-1 0.05499 -0.11352 0.00000 0.00000 0.00000
|
|
244 14F+2 0.00000 0.00000 0.45166 0.29363 -0.28472
|
|
245 14F-2 0.00000 0.00000 -0.29363 -0.11260 0.16438
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|
246 14F+3 0.52595 -0.30366 0.00000 0.00000 0.00000
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|
247 14F-3 0.05122 0.08871 0.00000 0.00000 0.00000
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248 15G 0 0.04524 0.07836 0.00000 0.00000 0.00000
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|
249 15G+1 0.00000 0.00000 -0.22394 0.26052 -0.06487
|
|
250 15G-1 0.00000 0.00000 -0.00194 0.22394 0.11236
|
|
251 15G+2 -0.06249 -0.02499 0.00000 0.00000 0.00000
|
|
252 15G-2 -0.02499 -0.09134 0.00000 0.00000 0.00000
|
|
253 15G+3 0.00000 0.00000 0.29763 0.17184 0.15931
|
|
254 15G-3 0.00000 0.00000 -0.12934 0.22403 0.00000
|
|
255 15G+4 0.34498 -0.13317 0.00000 0.00000 0.00000
|
|
256 15G-4 0.13317 -0.19121 0.00000 0.00000 0.00000
|
|
211 212 213 214 215
|
|
(A1')--V (E')--V (E')--V (E")--V (E")--V
|
|
Eigenvalues -- 14.20524 14.22342 14.22342 14.23896 14.23896
|
|
1 1 C 1S -0.09757 0.00000 0.00000 0.00000 0.00000
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|
2 2S 0.07115 0.00000 0.00000 0.00000 0.00000
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|
3 3S 0.36795 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 2.29166 0.00000 0.00000 0.00000 0.00000
|
|
5 5S -1.06389 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 1.46209 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 -0.36037 0.00000 0.00000
|
|
8 7PY 0.00000 -0.36037 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.96102 0.00000 0.00000
|
|
11 8PY 0.00000 0.96102 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 -1.60941 0.00000 0.00000
|
|
14 9PY 0.00000 -1.60941 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 -0.51666 0.00000 0.00000
|
|
17 10PY 0.00000 -0.51666 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.07730 0.00000 0.00000
|
|
20 11PY 0.00000 0.07730 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 -0.14654 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.20645
|
|
24 12D-1 0.00000 0.00000 0.00000 -0.20645 0.00000
|
|
25 12D+2 0.00000 0.24752 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.24752 0.00000 0.00000
|
|
27 13D 0 -0.14988 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 -0.14101
|
|
29 13D-1 0.00000 0.00000 0.00000 -0.14101 0.00000
|
|
30 13D+2 0.00000 -0.95682 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 -0.95682 0.00000 0.00000
|
|
32 14D 0 1.43850 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 1.56337
|
|
34 14D-1 0.00000 0.00000 0.00000 1.56337 0.00000
|
|
35 14D+2 0.00000 3.33164 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 3.33164 0.00000 0.00000
|
|
37 15D 0 0.15989 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 -0.23362
|
|
39 15D-1 0.00000 0.00000 0.00000 -0.23362 0.00000
|
|
40 15D+2 0.00000 0.31901 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.31901 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 -0.30040 0.00000 0.00000
|
|
44 16F-1 0.00000 -0.30040 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.50691 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.50691
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 -0.65879 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.46032 0.00000 0.00000
|
|
51 17F-1 0.00000 0.46032 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 -0.86701 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 -0.86701
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 1.10613 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.19935 0.00000 0.00000
|
|
58 18F-1 0.00000 0.19935 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 -0.13606 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 -0.13606
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 1.25084 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.01569 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00192
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00192 0.00000
|
|
66 19G+2 0.00000 0.12221 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.12221 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.02835 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 -0.02835 0.00000 0.00000
|
|
72 20G 0 -0.32764 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 -0.72793
|
|
74 20G-1 0.00000 0.00000 0.00000 -0.72793 0.00000
|
|
75 20G+2 0.00000 -0.78111 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 -0.78111 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 -0.02191 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.02191 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 -0.06162 0.00000 0.00000
|
|
83 21H-1 0.00000 -0.06162 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.23154 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.23154
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 -0.10334 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.14626 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 -0.14626
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90 21H+5 0.00000 0.00000 0.46591 0.00000 0.00000
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91 21H-5 0.00000 -0.46591 0.00000 0.00000 0.00000
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92 2 H 1S -0.61464 -0.52148 0.00000 0.00000 0.00000
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93 2S 1.59348 1.86384 0.00000 0.00000 0.00000
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94 3S 0.86098 1.12540 0.00000 0.00000 0.00000
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95 4S -1.26893 -0.21316 0.00000 0.00000 0.00000
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96 5S -0.14009 -0.09734 0.00000 0.00000 0.00000
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97 6PX 0.00000 0.00000 0.02262 0.00000 0.00000
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98 6PY 0.00088 0.09095 0.00000 0.00000 0.00000
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100 7PX 0.00000 0.00000 -0.05479 0.00000 0.00000
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101 7PY -0.35648 -0.55174 0.00000 0.00000 0.00000
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102 7PZ 0.00000 0.00000 0.00000 -0.02000 0.00000
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103 8PX 0.00000 0.00000 -1.03040 0.00000 0.00000
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104 8PY -0.17977 -0.26161 0.00000 0.00000 0.00000
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105 8PZ 0.00000 0.00000 0.00000 -1.28451 0.00000
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106 9PX 0.00000 0.00000 -0.00909 0.00000 0.00000
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107 9PY 1.03221 0.42633 0.00000 0.00000 0.00000
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108 9PZ 0.00000 0.00000 0.00000 0.36014 0.00000
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109 10D 0 0.46570 0.57025 0.00000 0.00000 0.00000
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110 10D+1 0.00000 0.00000 0.00000 0.00000 0.19446
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111 10D-1 0.00000 0.00000 0.00000 -0.73117 0.00000
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112 10D+2 0.39796 -0.07878 0.00000 0.00000 0.00000
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113 10D-2 0.00000 0.00000 -0.37061 0.00000 0.00000
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114 11D 0 -0.50140 -0.52945 0.00000 0.00000 0.00000
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115 11D+1 0.00000 0.00000 0.00000 0.00000 -0.16729
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116 11D-1 0.00000 0.00000 0.00000 1.31249 0.00000
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117 11D+2 -0.42883 0.16016 0.00000 0.00000 0.00000
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118 11D-2 0.00000 0.00000 0.79133 0.00000 0.00000
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119 12D 0 0.54708 0.43647 0.00000 0.00000 0.00000
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120 12D+1 0.00000 0.00000 0.00000 0.00000 -0.08546
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121 12D-1 0.00000 0.00000 0.00000 -0.27238 0.00000
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122 12D+2 0.51577 0.11185 0.00000 0.00000 0.00000
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123 12D-2 0.00000 0.00000 -0.02242 0.00000 0.00000
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124 13F 0 0.00000 0.00000 0.00000 0.25021 0.00000
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125 13F+1 0.00000 0.00000 -0.01367 0.00000 0.00000
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126 13F-1 -0.08663 -0.18764 0.00000 0.00000 0.00000
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127 13F+2 0.00000 0.00000 0.00000 0.41480 0.00000
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128 13F-2 0.00000 0.00000 0.00000 0.00000 -0.23247
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129 13F+3 0.00000 0.00000 0.45184 0.00000 0.00000
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130 13F-3 -0.20345 -0.37213 0.00000 0.00000 0.00000
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131 14F 0 0.00000 0.00000 0.00000 -0.08505 0.00000
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132 14F+1 0.00000 0.00000 0.07565 0.00000 0.00000
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133 14F-1 -0.03980 0.00704 0.00000 0.00000 0.00000
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134 14F+2 0.00000 0.00000 0.00000 -0.26634 0.00000
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135 14F-2 0.00000 0.00000 0.00000 0.00000 0.24927
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136 14F+3 0.00000 0.00000 -0.29045 0.00000 0.00000
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137 14F-3 0.02247 0.23938 0.00000 0.00000 0.00000
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138 15G 0 0.01387 -0.05479 0.00000 0.00000 0.00000
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139 15G+1 0.00000 0.00000 0.00000 0.00000 0.11120
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140 15G-1 0.00000 0.00000 0.00000 0.32880 0.00000
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141 15G+2 -0.05954 0.10369 0.00000 0.00000 0.00000
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142 15G-2 0.00000 0.00000 0.04472 0.00000 0.00000
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143 15G+3 0.00000 0.00000 0.00000 0.00000 0.14435
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144 15G-3 0.00000 0.00000 0.00000 0.45581 0.00000
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145 15G+4 -0.18894 0.34719 0.00000 0.00000 0.00000
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146 15G-4 0.00000 0.00000 0.29795 0.00000 0.00000
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147 3 H 1S -0.61464 0.26074 -0.45161 0.00000 0.00000
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148 2S 1.59348 -0.93192 1.61413 0.00000 0.00000
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149 3S 0.86098 -0.56270 0.97462 0.00000 0.00000
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150 4S -1.26893 0.10658 -0.18460 0.00000 0.00000
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151 5S -0.14009 0.04867 -0.08430 0.00000 0.00000
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152 6PX 0.00077 -0.02959 0.07387 0.00000 0.00000
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153 6PY -0.00044 0.03971 -0.02959 0.00000 0.00000
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154 6PZ 0.00000 0.00000 0.00000 0.02861 -0.04956
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155 7PX -0.30872 0.21518 -0.42750 0.00000 0.00000
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156 7PY 0.17824 -0.17903 0.21518 0.00000 0.00000
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157 7PZ 0.00000 0.00000 0.00000 0.01000 -0.01732
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158 8PX -0.15569 -0.33290 -0.45381 0.00000 0.00000
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159 8PY 0.08989 -0.83820 -0.33290 0.00000 0.00000
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160 8PZ 0.00000 0.00000 0.00000 0.64225 -1.11242
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161 9PX 0.89392 -0.18854 0.31747 0.00000 0.00000
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162 9PY -0.51611 0.09976 -0.18854 0.00000 0.00000
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163 9PZ 0.00000 0.00000 0.00000 -0.18007 0.31189
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164 10D 0 0.46570 -0.28513 0.49385 0.00000 0.00000
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165 10D+1 0.00000 0.00000 0.00000 0.40081 -0.49976
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166 10D-1 0.00000 0.00000 0.00000 -0.03695 0.40081
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167 10D+2 -0.19898 -0.29766 -0.12637 0.00000 0.00000
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168 10D-2 0.34464 -0.12637 -0.15174 0.00000 0.00000
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169 11D 0 -0.50140 0.26472 -0.45852 0.00000 0.00000
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170 11D+1 0.00000 0.00000 0.00000 -0.64076 0.94254
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171 11D-1 0.00000 0.00000 0.00000 0.20266 -0.64076
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172 11D+2 0.21441 0.63354 0.27330 0.00000 0.00000
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173 11D-2 -0.37138 0.27330 0.31796 0.00000 0.00000
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174 12D 0 0.54708 -0.21823 0.37799 0.00000 0.00000
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175 12D+1 0.00000 0.00000 0.00000 0.08094 -0.22565
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176 12D-1 0.00000 0.00000 0.00000 -0.13219 0.08094
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177 12D+2 -0.25789 0.01115 -0.05814 0.00000 0.00000
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178 12D-2 0.44667 -0.05814 0.07828 0.00000 0.00000
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179 13F 0 0.00000 0.00000 0.00000 -0.12510 0.21669
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180 13F+1 -0.07503 0.07533 -0.14415 0.00000 0.00000
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181 13F-1 0.04332 -0.05716 0.07533 0.00000 0.00000
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182 13F+2 0.00000 0.00000 0.00000 -0.07065 -0.28028
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183 13F-2 0.00000 0.00000 0.00000 -0.28028 0.25298
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184 13F+3 0.00000 -0.39131 -0.22592 0.00000 0.00000
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185 13F-3 -0.20345 0.18606 -0.32227 0.00000 0.00000
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186 14F 0 0.00000 0.00000 0.00000 0.04253 -0.07366
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187 14F+1 -0.03447 0.02971 0.02419 0.00000 0.00000
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188 14F-1 0.01990 0.05850 0.02971 0.00000 0.00000
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189 14F+2 0.00000 0.00000 0.00000 0.12036 0.22327
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190 14F-2 0.00000 0.00000 0.00000 0.22327 -0.13744
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191 14F+3 0.00000 0.25154 0.14523 0.00000 0.00000
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192 14F-3 0.02247 -0.11969 0.20731 0.00000 0.00000
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|
193 15G 0 0.01387 0.02739 -0.04745 0.00000 0.00000
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194 15G+1 0.00000 0.00000 0.00000 -0.09422 0.27440
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195 15G-1 0.00000 0.00000 0.00000 0.16560 -0.09422
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196 15G+2 0.02977 0.05946 -0.02553 0.00000 0.00000
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197 15G-2 -0.05156 -0.02553 0.08895 0.00000 0.00000
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198 15G+3 0.00000 0.00000 0.00000 -0.12501 -0.07217
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199 15G-3 0.00000 0.00000 0.00000 -0.22791 0.39475
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200 15G+4 0.09447 -0.13666 -0.27935 0.00000 0.00000
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|
201 15G-4 0.16363 0.27935 -0.18591 0.00000 0.00000
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202 4 H 1S -0.61464 0.26074 0.45161 0.00000 0.00000
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203 2S 1.59348 -0.93192 -1.61413 0.00000 0.00000
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204 3S 0.86098 -0.56270 -0.97462 0.00000 0.00000
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205 4S -1.26893 0.10658 0.18460 0.00000 0.00000
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206 5S -0.14009 0.04867 0.08430 0.00000 0.00000
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207 6PX -0.00077 0.02959 0.07387 0.00000 0.00000
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208 6PY -0.00044 0.03971 0.02959 0.00000 0.00000
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209 6PZ 0.00000 0.00000 0.00000 0.02861 0.04956
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210 7PX 0.30872 -0.21518 -0.42750 0.00000 0.00000
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211 7PY 0.17824 -0.17903 -0.21518 0.00000 0.00000
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212 7PZ 0.00000 0.00000 0.00000 0.01000 0.01732
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213 8PX 0.15569 0.33290 -0.45381 0.00000 0.00000
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214 8PY 0.08989 -0.83820 0.33290 0.00000 0.00000
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215 8PZ 0.00000 0.00000 0.00000 0.64225 1.11242
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216 9PX -0.89392 0.18854 0.31747 0.00000 0.00000
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217 9PY -0.51611 0.09976 0.18854 0.00000 0.00000
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218 9PZ 0.00000 0.00000 0.00000 -0.18007 -0.31189
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219 10D 0 0.46570 -0.28513 -0.49385 0.00000 0.00000
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220 10D+1 0.00000 0.00000 0.00000 -0.40081 -0.49976
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221 10D-1 0.00000 0.00000 0.00000 -0.03695 -0.40081
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222 10D+2 -0.19898 -0.29766 0.12637 0.00000 0.00000
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223 10D-2 -0.34464 0.12637 -0.15174 0.00000 0.00000
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224 11D 0 -0.50140 0.26472 0.45852 0.00000 0.00000
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225 11D+1 0.00000 0.00000 0.00000 0.64076 0.94254
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226 11D-1 0.00000 0.00000 0.00000 0.20266 0.64076
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227 11D+2 0.21441 0.63354 -0.27330 0.00000 0.00000
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228 11D-2 0.37138 -0.27330 0.31796 0.00000 0.00000
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229 12D 0 0.54708 -0.21823 -0.37799 0.00000 0.00000
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230 12D+1 0.00000 0.00000 0.00000 -0.08094 -0.22565
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231 12D-1 0.00000 0.00000 0.00000 -0.13219 -0.08094
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232 12D+2 -0.25789 0.01115 0.05814 0.00000 0.00000
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233 12D-2 -0.44667 0.05814 0.07828 0.00000 0.00000
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234 13F 0 0.00000 0.00000 0.00000 -0.12510 -0.21669
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235 13F+1 0.07503 -0.07533 -0.14415 0.00000 0.00000
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236 13F-1 0.04332 -0.05716 -0.07533 0.00000 0.00000
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237 13F+2 0.00000 0.00000 0.00000 -0.07065 0.28028
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238 13F-2 0.00000 0.00000 0.00000 0.28028 0.25298
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239 13F+3 0.00000 0.39131 -0.22592 0.00000 0.00000
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240 13F-3 -0.20345 0.18606 0.32227 0.00000 0.00000
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241 14F 0 0.00000 0.00000 0.00000 0.04253 0.07366
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242 14F+1 0.03447 -0.02971 0.02419 0.00000 0.00000
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243 14F-1 0.01990 0.05850 -0.02971 0.00000 0.00000
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244 14F+2 0.00000 0.00000 0.00000 0.12036 -0.22327
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245 14F-2 0.00000 0.00000 0.00000 -0.22327 -0.13744
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246 14F+3 0.00000 -0.25154 0.14523 0.00000 0.00000
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247 14F-3 0.02247 -0.11969 -0.20731 0.00000 0.00000
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248 15G 0 0.01387 0.02739 0.04745 0.00000 0.00000
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249 15G+1 0.00000 0.00000 0.00000 0.09422 0.27440
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250 15G-1 0.00000 0.00000 0.00000 0.16560 0.09422
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251 15G+2 0.02977 0.05946 0.02553 0.00000 0.00000
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252 15G-2 0.05156 0.02553 0.08895 0.00000 0.00000
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253 15G+3 0.00000 0.00000 0.00000 0.12501 -0.07217
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254 15G-3 0.00000 0.00000 0.00000 -0.22791 -0.39475
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255 15G+4 0.09447 -0.13666 0.27935 0.00000 0.00000
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|
256 15G-4 -0.16363 -0.27935 -0.18591 0.00000 0.00000
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|
216 217 218 219 220
|
|
(A2")--V (A2')--V (E")--V (E")--V (A2")--V
|
|
Eigenvalues -- 14.29604 14.56032 14.60305 14.60305 14.66207
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|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
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7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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9 7PZ 0.15833 0.00000 0.00000 0.00000 0.08365
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|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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12 8PZ -1.15411 0.00000 0.00000 0.00000 -0.39454
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13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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15 9PZ 2.39371 0.00000 0.00000 0.00000 1.98575
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16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
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17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
18 10PZ -0.16057 0.00000 0.00000 0.00000 -0.31900
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|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ -0.02432 0.00000 0.00000 0.00000 0.08451
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|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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23 12D+1 0.00000 0.00000 0.00000 0.21571 0.00000
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|
24 12D-1 0.00000 0.00000 0.21571 0.00000 0.00000
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25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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28 13D+1 0.00000 0.00000 0.00000 0.01195 0.00000
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29 13D-1 0.00000 0.00000 0.01195 0.00000 0.00000
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30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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33 14D+1 0.00000 0.00000 0.00000 -0.33260 0.00000
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34 14D-1 0.00000 0.00000 -0.33260 0.00000 0.00000
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35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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38 15D+1 0.00000 0.00000 0.00000 -0.18792 0.00000
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|
39 15D-1 0.00000 0.00000 -0.18792 0.00000 0.00000
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|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
42 16F 0 0.59563 0.00000 0.00000 0.00000 0.34459
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|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
45 16F+2 0.00000 0.00000 -0.19665 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 -0.19665 0.00000
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|
47 16F+3 0.00000 -0.30293 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 -1.53234 0.00000 0.00000 0.00000 -0.77377
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.94297 0.00000 0.00000
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|
53 17F-2 0.00000 0.00000 0.00000 0.94297 0.00000
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|
54 17F+3 0.00000 0.26761 0.00000 0.00000 0.00000
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|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 -0.42765 0.00000 0.00000 0.00000 -0.17836
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
59 18F+2 0.00000 0.00000 0.49560 0.00000 0.00000
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|
60 18F-2 0.00000 0.00000 0.00000 0.49560 0.00000
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|
61 18F+3 0.00000 -0.49869 0.00000 0.00000 0.00000
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|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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64 19G+1 0.00000 0.00000 0.00000 0.28885 0.00000
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|
65 19G-1 0.00000 0.00000 0.28885 0.00000 0.00000
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66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
69 19G-3 -0.22901 0.00000 0.00000 0.00000 0.41546
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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73 20G+1 0.00000 0.00000 0.00000 0.15856 0.00000
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74 20G-1 0.00000 0.00000 0.15856 0.00000 0.00000
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|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
78 20G-3 -1.10575 0.00000 0.00000 0.00000 -0.74648
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.42615 0.00000 0.00000 0.00000 -0.20632
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 -0.51646 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 -0.51646 0.00000
|
|
86 21H+3 0.00000 0.58418 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 -0.16090 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.16090 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 6PX 0.00000 -0.07288 0.00000 0.00000 0.00000
|
|
98 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 6PZ -0.15834 0.00000 0.28523 0.00000 0.12803
|
|
100 7PX 0.00000 -0.01267 0.00000 0.00000 0.00000
|
|
101 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 7PZ 0.00287 0.00000 -0.02793 0.00000 -0.00423
|
|
103 8PX 0.00000 -0.11214 0.00000 0.00000 0.00000
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|
104 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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105 8PZ -1.29854 0.00000 0.70497 0.00000 -0.80202
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106 9PX 0.00000 -0.20672 0.00000 0.00000 0.00000
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107 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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108 9PZ 0.17643 0.00000 0.11399 0.00000 0.01692
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109 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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110 10D+1 0.00000 0.00000 0.00000 0.23986 0.00000
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111 10D-1 -0.26889 0.00000 -0.68364 0.00000 -0.82445
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112 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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113 10D-2 0.00000 0.56604 0.00000 0.00000 0.00000
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114 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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115 11D+1 0.00000 0.00000 0.00000 -0.26899 0.00000
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116 11D-1 0.95590 0.00000 0.05349 0.00000 0.91879
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117 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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118 11D-2 0.00000 -0.44204 0.00000 0.00000 0.00000
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119 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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120 12D+1 0.00000 0.00000 0.00000 -0.27631 0.00000
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121 12D-1 -0.05817 0.00000 -0.13620 0.00000 0.07636
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122 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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123 12D-2 0.00000 0.18150 0.00000 0.00000 0.00000
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124 13F 0 0.39258 0.00000 -0.48124 0.00000 -0.11553
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125 13F+1 0.00000 0.13255 0.00000 0.00000 0.00000
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126 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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127 13F+2 0.42278 0.00000 -0.48010 0.00000 -0.27331
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128 13F-2 0.00000 0.00000 0.00000 -0.16920 0.00000
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129 13F+3 0.00000 0.25430 0.00000 0.00000 0.00000
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130 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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131 14F 0 -0.20213 0.00000 0.26741 0.00000 0.06436
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132 14F+1 0.00000 0.03452 0.00000 0.00000 0.00000
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133 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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134 14F+2 -0.14152 0.00000 0.21720 0.00000 0.32211
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135 14F-2 0.00000 0.00000 0.00000 0.42521 0.00000
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136 14F+3 0.00000 -0.19240 0.00000 0.00000 0.00000
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137 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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138 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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139 15G+1 0.00000 0.00000 0.00000 0.25459 0.00000
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140 15G-1 0.28973 0.00000 -0.11850 0.00000 0.18184
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141 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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142 15G-2 0.00000 -0.45298 0.00000 0.00000 0.00000
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143 15G+3 0.00000 0.00000 0.00000 0.29998 0.00000
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144 15G-3 0.21069 0.00000 -0.10334 0.00000 -0.03704
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145 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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146 15G-4 0.00000 0.04407 0.00000 0.00000 0.00000
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147 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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148 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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149 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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150 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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151 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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152 6PX 0.00000 0.03644 0.00000 0.00000 0.00000
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153 6PY 0.00000 0.06311 0.00000 0.00000 0.00000
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154 6PZ -0.15834 0.00000 -0.14262 0.24702 0.12803
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155 7PX 0.00000 0.00633 0.00000 0.00000 0.00000
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156 7PY 0.00000 0.01097 0.00000 0.00000 0.00000
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|
157 7PZ 0.00287 0.00000 0.01397 -0.02419 -0.00423
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158 8PX 0.00000 0.05607 0.00000 0.00000 0.00000
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159 8PY 0.00000 0.09712 0.00000 0.00000 0.00000
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160 8PZ -1.29854 0.00000 -0.35248 0.61052 -0.80202
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161 9PX 0.00000 0.10336 0.00000 0.00000 0.00000
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162 9PY 0.00000 0.17902 0.00000 0.00000 0.00000
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163 9PZ 0.17643 0.00000 -0.05699 0.09872 0.01692
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|
164 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
165 10D+1 -0.23286 0.00000 0.39989 -0.45277 -0.71400
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|
166 10D-1 0.13444 0.00000 0.00898 0.39989 0.41223
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167 10D+2 0.00000 -0.49020 0.00000 0.00000 0.00000
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168 10D-2 0.00000 -0.28302 0.00000 0.00000 0.00000
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169 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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170 11D+1 0.82784 0.00000 -0.13964 -0.02713 0.79570
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|
171 11D-1 -0.47795 0.00000 -0.18837 -0.13964 -0.45940
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172 11D+2 0.00000 0.38281 0.00000 0.00000 0.00000
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173 11D-2 0.00000 0.22102 0.00000 0.00000 0.00000
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174 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
175 12D+1 -0.05037 0.00000 -0.06067 -0.17123 0.06613
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|
176 12D-1 0.02908 0.00000 -0.24128 -0.06067 -0.03818
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177 12D+2 0.00000 -0.15719 0.00000 0.00000 0.00000
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178 12D-2 0.00000 -0.09075 0.00000 0.00000 0.00000
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179 13F 0 0.39258 0.00000 0.24062 -0.41676 -0.11553
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|
180 13F+1 0.00000 -0.06628 0.00000 0.00000 0.00000
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181 13F-1 0.00000 -0.11479 0.00000 0.00000 0.00000
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|
182 13F+2 -0.21139 0.00000 -0.24692 0.13463 0.13666
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|
183 13F-2 0.36614 0.00000 0.13463 -0.40237 -0.23670
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184 13F+3 0.00000 0.25430 0.00000 0.00000 0.00000
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|
185 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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186 14F 0 -0.20213 0.00000 -0.13371 0.23159 0.06436
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|
187 14F+1 0.00000 -0.01726 0.00000 0.00000 0.00000
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|
188 14F-1 0.00000 -0.02989 0.00000 0.00000 0.00000
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|
189 14F+2 0.07076 0.00000 0.37321 0.09007 -0.16105
|
|
190 14F-2 -0.12256 0.00000 0.09007 0.26920 0.27895
|
|
191 14F+3 0.00000 -0.19240 0.00000 0.00000 0.00000
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|
192 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
193 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
194 15G+1 0.25092 0.00000 0.16155 -0.02523 0.15747
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|
195 15G-1 -0.14487 0.00000 0.16131 0.16155 -0.09092
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|
196 15G+2 0.00000 0.39229 0.00000 0.00000 0.00000
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|
197 15G-2 0.00000 0.22649 0.00000 0.00000 0.00000
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|
198 15G+3 0.00000 0.00000 -0.25979 -0.14999 0.00000
|
|
199 15G-3 0.21069 0.00000 0.05167 -0.08949 -0.03704
|
|
200 15G+4 0.00000 0.03816 0.00000 0.00000 0.00000
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|
201 15G-4 0.00000 -0.02203 0.00000 0.00000 0.00000
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|
202 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
203 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
204 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
205 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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206 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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207 6PX 0.00000 0.03644 0.00000 0.00000 0.00000
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|
208 6PY 0.00000 -0.06311 0.00000 0.00000 0.00000
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|
209 6PZ -0.15834 0.00000 -0.14262 -0.24702 0.12803
|
|
210 7PX 0.00000 0.00633 0.00000 0.00000 0.00000
|
|
211 7PY 0.00000 -0.01097 0.00000 0.00000 0.00000
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|
212 7PZ 0.00287 0.00000 0.01397 0.02419 -0.00423
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|
213 8PX 0.00000 0.05607 0.00000 0.00000 0.00000
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|
214 8PY 0.00000 -0.09712 0.00000 0.00000 0.00000
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|
215 8PZ -1.29854 0.00000 -0.35248 -0.61052 -0.80202
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|
216 9PX 0.00000 0.10336 0.00000 0.00000 0.00000
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|
217 9PY 0.00000 -0.17902 0.00000 0.00000 0.00000
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|
218 9PZ 0.17643 0.00000 -0.05699 -0.09872 0.01692
|
|
219 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
220 10D+1 0.23286 0.00000 -0.39989 -0.45277 0.71400
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221 10D-1 0.13444 0.00000 0.00898 -0.39989 0.41223
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222 10D+2 0.00000 0.49020 0.00000 0.00000 0.00000
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223 10D-2 0.00000 -0.28302 0.00000 0.00000 0.00000
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224 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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225 11D+1 -0.82784 0.00000 0.13964 -0.02713 -0.79570
|
|
226 11D-1 -0.47795 0.00000 -0.18837 0.13964 -0.45940
|
|
227 11D+2 0.00000 -0.38281 0.00000 0.00000 0.00000
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228 11D-2 0.00000 0.22102 0.00000 0.00000 0.00000
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229 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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230 12D+1 0.05037 0.00000 0.06067 -0.17123 -0.06613
|
|
231 12D-1 0.02908 0.00000 -0.24128 0.06067 -0.03818
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|
232 12D+2 0.00000 0.15719 0.00000 0.00000 0.00000
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|
233 12D-2 0.00000 -0.09075 0.00000 0.00000 0.00000
|
|
234 13F 0 0.39258 0.00000 0.24062 0.41676 -0.11553
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|
235 13F+1 0.00000 -0.06628 0.00000 0.00000 0.00000
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236 13F-1 0.00000 0.11479 0.00000 0.00000 0.00000
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237 13F+2 -0.21139 0.00000 -0.24692 -0.13463 0.13666
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238 13F-2 -0.36614 0.00000 -0.13463 -0.40237 0.23670
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239 13F+3 0.00000 0.25430 0.00000 0.00000 0.00000
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240 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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241 14F 0 -0.20213 0.00000 -0.13371 -0.23159 0.06436
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|
242 14F+1 0.00000 -0.01726 0.00000 0.00000 0.00000
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|
243 14F-1 0.00000 0.02989 0.00000 0.00000 0.00000
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|
244 14F+2 0.07076 0.00000 0.37321 -0.09007 -0.16105
|
|
245 14F-2 0.12256 0.00000 -0.09007 0.26920 -0.27895
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246 14F+3 0.00000 -0.19240 0.00000 0.00000 0.00000
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247 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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248 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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249 15G+1 -0.25092 0.00000 -0.16155 -0.02523 -0.15747
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250 15G-1 -0.14487 0.00000 0.16131 -0.16155 -0.09092
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|
251 15G+2 0.00000 -0.39229 0.00000 0.00000 0.00000
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|
252 15G-2 0.00000 0.22649 0.00000 0.00000 0.00000
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|
253 15G+3 0.00000 0.00000 0.25979 -0.14999 0.00000
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|
254 15G-3 0.21069 0.00000 0.05167 0.08949 -0.03704
|
|
255 15G+4 0.00000 -0.03816 0.00000 0.00000 0.00000
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|
256 15G-4 0.00000 -0.02203 0.00000 0.00000 0.00000
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|
221 222 223 224 225
|
|
(A1')--V (E')--V (E')--V (A2')--V (A1')--V
|
|
Eigenvalues -- 14.66260 14.77103 14.77103 15.04356 15.19040
|
|
1 1 C 1S 0.08637 0.00000 0.00000 0.00000 0.01055
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|
2 2S -0.47508 0.00000 0.00000 0.00000 -0.12758
|
|
3 3S -2.59670 0.00000 0.00000 0.00000 -1.22909
|
|
4 4S 3.28160 0.00000 0.00000 0.00000 2.38985
|
|
5 5S 6.01919 0.00000 0.00000 0.00000 6.26646
|
|
6 6S 1.17294 0.00000 0.00000 0.00000 0.51302
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|
7 7PX 0.00000 0.24051 0.00000 0.00000 0.00000
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|
8 7PY 0.00000 0.00000 0.24051 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
10 8PX 0.00000 0.25512 0.00000 0.00000 0.00000
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|
11 8PY 0.00000 0.00000 0.25512 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
13 9PX 0.00000 -6.55090 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 -6.55090 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 -3.77145 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 -3.77145 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 -0.24438 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 -0.24438 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.54572 0.00000 0.00000 0.00000 -0.01767
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 -0.40887 0.00000 0.00000
|
|
26 12D-2 0.00000 -0.40887 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.89925 0.00000 0.00000 0.00000 -0.30354
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.06184 0.00000 0.00000
|
|
31 13D-2 0.00000 0.06184 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.39398 0.00000 0.00000 0.00000 -0.74695
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 5.16732 0.00000 0.00000
|
|
36 14D-2 0.00000 5.16732 0.00000 0.00000 0.00000
|
|
37 15D 0 -0.37363 0.00000 0.00000 0.00000 -0.42567
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 1.45238 0.00000 0.00000
|
|
41 15D-2 0.00000 1.45238 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.04775 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.04775 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 -1.14773 0.00000
|
|
48 16F-3 -0.26365 0.00000 0.00000 0.00000 0.06695
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.18243 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.18243 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 3.32542 0.00000
|
|
55 17F-3 -0.20577 0.00000 0.00000 0.00000 -1.73605
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.37762 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.37762 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 1.81323 0.00000
|
|
62 18F-3 0.59261 0.00000 0.00000 0.00000 -1.55391
|
|
63 19G 0 -0.15243 0.00000 0.00000 0.00000 -0.04422
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.12721 0.00000 0.00000
|
|
67 19G-2 0.00000 0.12721 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 -0.04463 0.00000 0.00000
|
|
71 19G-4 0.00000 0.04463 0.00000 0.00000 0.00000
|
|
72 20G 0 -0.31535 0.00000 0.00000 0.00000 -0.30077
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 -0.25994 0.00000 0.00000
|
|
76 20G-2 0.00000 -0.25994 0.00000 0.00000 0.00000
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|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 1.27772 0.00000 0.00000
|
|
80 20G-4 0.00000 -1.27772 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.20786 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.20786 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 -0.55443 0.00000
|
|
87 21H-3 -0.41535 0.00000 0.00000 0.00000 0.06902
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.18742 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 -0.18742 0.00000 0.00000
|
|
92 2 H 1S -0.03039 0.00000 0.23659 0.00000 0.51320
|
|
93 2S 0.86591 0.00000 -1.61840 0.00000 -0.95297
|
|
94 3S -2.23671 0.00000 8.54976 0.00000 -2.55705
|
|
95 4S -1.51625 0.00000 3.26341 0.00000 -0.75064
|
|
96 5S -0.00194 0.00000 0.15525 0.00000 0.03968
|
|
97 6PX 0.00000 -0.25976 0.00000 0.14188 0.00000
|
|
98 6PY 0.15348 0.00000 0.09177 0.00000 0.27655
|
|
99 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 7PX 0.00000 0.05304 0.00000 -0.16707 0.00000
|
|
101 7PY -0.44217 0.00000 0.36644 0.00000 -0.07206
|
|
102 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8PX 0.00000 -1.59704 0.00000 2.30511 0.00000
|
|
104 8PY 1.69364 0.00000 -4.00637 0.00000 1.52105
|
|
105 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9PX 0.00000 -0.09909 0.00000 0.20001 0.00000
|
|
107 9PY 0.71951 0.00000 -1.46782 0.00000 0.24782
|
|
108 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10D 0 0.10574 0.00000 0.56624 0.00000 0.29218
|
|
110 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10D+2 -0.21851 0.00000 0.11673 0.00000 -0.19117
|
|
113 10D-2 0.00000 0.10181 0.00000 0.43652 0.00000
|
|
114 11D 0 -0.01490 0.00000 -0.88121 0.00000 -0.14550
|
|
115 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 11D+2 0.57833 0.00000 -0.45078 0.00000 0.53279
|
|
118 11D-2 0.00000 0.53918 0.00000 -1.38563 0.00000
|
|
119 12D 0 0.25358 0.00000 0.02109 0.00000 -0.23954
|
|
120 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 12D+2 0.01109 0.00000 -0.29323 0.00000 0.54795
|
|
123 12D-2 0.00000 0.27013 0.00000 -0.24075 0.00000
|
|
124 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 13F+1 0.00000 0.13299 0.00000 -0.27256 0.00000
|
|
126 13F-1 -0.11176 0.00000 0.17406 0.00000 -0.15513
|
|
127 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 13F+3 0.00000 0.28307 0.00000 -0.38947 0.00000
|
|
130 13F-3 -0.35125 0.00000 0.23420 0.00000 0.15150
|
|
131 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 14F+1 0.00000 -0.16092 0.00000 0.09400 0.00000
|
|
133 14F-1 0.18532 0.00000 -0.23457 0.00000 0.28442
|
|
134 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 14F+3 0.00000 -0.12794 0.00000 -0.01694 0.00000
|
|
137 14F-3 0.22842 0.00000 -0.36818 0.00000 -0.62042
|
|
138 15G 0 0.24699 0.00000 -0.32004 0.00000 0.19489
|
|
139 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 15G+2 0.37728 0.00000 -0.33300 0.00000 0.07239
|
|
142 15G-2 0.00000 0.28838 0.00000 0.01574 0.00000
|
|
143 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 15G+4 0.21629 0.00000 -0.35816 0.00000 -0.46024
|
|
146 15G-4 0.00000 0.25001 0.00000 -0.40256 0.00000
|
|
147 3 H 1S -0.03039 0.20489 -0.11829 0.00000 0.51320
|
|
148 2S 0.86591 -1.40158 0.80920 0.00000 -0.95297
|
|
149 3S -2.23671 7.40431 -4.27488 0.00000 -2.55705
|
|
150 4S -1.51625 2.82619 -1.63170 0.00000 -0.75064
|
|
151 5S -0.00194 0.13445 -0.07763 0.00000 0.03968
|
|
152 6PX 0.13292 0.00388 -0.15221 -0.07094 0.23950
|
|
153 6PY -0.07674 -0.15221 -0.17188 -0.12287 -0.13828
|
|
154 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
155 7PX -0.38293 0.28809 -0.13571 0.08354 -0.06241
|
|
156 7PY 0.22109 -0.13571 0.13139 0.14469 0.03603
|
|
157 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
158 8PX 1.46673 -3.40404 1.04327 -1.15256 1.31727
|
|
159 8PY -0.84682 1.04327 -2.19937 -1.99629 -0.76053
|
|
160 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 9PX 0.62312 -1.12564 0.59268 -0.10000 0.21462
|
|
162 9PY -0.35976 0.59268 -0.44127 -0.17321 -0.12391
|
|
163 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 10D 0 0.10574 0.49038 -0.28312 0.00000 0.29218
|
|
165 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
167 10D+2 0.10926 -0.00646 0.10554 -0.37803 0.09558
|
|
168 10D-2 -0.18924 0.11300 -0.00646 -0.21826 -0.16556
|
|
169 11D 0 -0.01490 -0.76315 0.44061 0.00000 -0.14550
|
|
170 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
171 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
172 11D+2 -0.28916 0.42866 0.29169 1.19999 -0.26639
|
|
173 11D-2 0.50084 -0.20329 0.42866 0.69281 0.46141
|
|
174 12D 0 0.25358 0.01827 -0.01055 0.00000 -0.23954
|
|
175 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
176 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
177 12D+2 -0.00555 0.24394 0.12929 0.20849 -0.27397
|
|
178 12D-2 0.00960 -0.15239 0.24394 0.12037 0.47454
|
|
179 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
180 13F+1 -0.09679 0.16379 -0.01779 0.13628 -0.13434
|
|
181 13F-1 0.05588 -0.01779 0.14325 0.23604 0.07756
|
|
182 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
183 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
184 13F+3 0.00000 -0.14154 -0.24515 -0.38947 0.00000
|
|
185 13F-3 -0.35125 0.20282 -0.11710 0.00000 0.15150
|
|
186 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
187 14F+1 0.16049 -0.21616 0.03189 -0.04700 0.24632
|
|
188 14F-1 -0.09266 0.03189 -0.17933 -0.08141 -0.14221
|
|
189 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
190 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
191 14F+3 0.00000 0.06397 0.11080 -0.01694 0.00000
|
|
192 14F-3 0.22842 -0.31886 0.18409 0.00000 -0.62042
|
|
193 15G 0 0.24699 -0.27716 0.16002 0.00000 0.19489
|
|
194 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
195 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
196 15G+2 -0.18864 0.26907 0.13304 -0.01363 -0.03620
|
|
197 15G-2 0.32674 -0.17765 0.26907 -0.00787 0.06269
|
|
198 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
199 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
200 15G+4 -0.10815 0.04683 -0.27705 -0.34862 0.23012
|
|
201 15G-4 -0.18731 0.33112 -0.04683 0.20128 0.39858
|
|
202 4 H 1S -0.03039 -0.20489 -0.11829 0.00000 0.51320
|
|
203 2S 0.86591 1.40158 0.80920 0.00000 -0.95297
|
|
204 3S -2.23671 -7.40431 -4.27488 0.00000 -2.55705
|
|
205 4S -1.51625 -2.82619 -1.63170 0.00000 -0.75064
|
|
206 5S -0.00194 -0.13445 -0.07763 0.00000 0.03968
|
|
207 6PX -0.13292 0.00388 0.15221 -0.07094 -0.23950
|
|
208 6PY -0.07674 0.15221 -0.17188 0.12287 -0.13828
|
|
209 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
210 7PX 0.38293 0.28809 0.13571 0.08354 0.06241
|
|
211 7PY 0.22109 0.13571 0.13139 -0.14469 0.03603
|
|
212 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
213 8PX -1.46673 -3.40404 -1.04327 -1.15256 -1.31727
|
|
214 8PY -0.84682 -1.04327 -2.19937 1.99629 -0.76053
|
|
215 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 9PX -0.62312 -1.12564 -0.59268 -0.10000 -0.21462
|
|
217 9PY -0.35976 -0.59268 -0.44127 0.17321 -0.12391
|
|
218 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
219 10D 0 0.10574 -0.49038 -0.28312 0.00000 0.29218
|
|
220 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 10D+2 0.10926 0.00646 0.10554 0.37803 0.09558
|
|
223 10D-2 0.18924 0.11300 0.00646 -0.21826 0.16556
|
|
224 11D 0 -0.01490 0.76315 0.44061 0.00000 -0.14550
|
|
225 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 11D+2 -0.28916 -0.42866 0.29169 -1.19999 -0.26639
|
|
228 11D-2 -0.50084 -0.20329 -0.42866 0.69281 -0.46141
|
|
229 12D 0 0.25358 -0.01827 -0.01055 0.00000 -0.23954
|
|
230 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 12D+2 -0.00555 -0.24394 0.12929 -0.20849 -0.27397
|
|
233 12D-2 -0.00960 -0.15239 -0.24394 0.12037 -0.47454
|
|
234 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
235 13F+1 0.09679 0.16379 0.01779 0.13628 0.13434
|
|
236 13F-1 0.05588 0.01779 0.14325 -0.23604 0.07756
|
|
237 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
238 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 13F+3 0.00000 -0.14154 0.24515 -0.38947 0.00000
|
|
240 13F-3 -0.35125 -0.20282 -0.11710 0.00000 0.15150
|
|
241 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
242 14F+1 -0.16049 -0.21616 -0.03189 -0.04700 -0.24632
|
|
243 14F-1 -0.09266 -0.03189 -0.17933 0.08141 -0.14221
|
|
244 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
245 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
246 14F+3 0.00000 0.06397 -0.11080 -0.01694 0.00000
|
|
247 14F-3 0.22842 0.31886 0.18409 0.00000 -0.62042
|
|
248 15G 0 0.24699 0.27716 0.16002 0.00000 0.19489
|
|
249 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
250 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 15G+2 -0.18864 -0.26907 0.13304 0.01363 -0.03620
|
|
252 15G-2 -0.32674 -0.17765 -0.26907 -0.00787 -0.06269
|
|
253 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+4 -0.10815 -0.04683 -0.27705 0.34862 0.23012
|
|
256 15G-4 0.18731 0.33112 0.04683 0.20128 -0.39858
|
|
226 227 228 229 230
|
|
(E')--V (E')--V (A1")--V (E')--V (E')--V
|
|
Eigenvalues -- 15.26326 15.26326 15.65091 15.68011 15.68011
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
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 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.13051 0.00000 0.00000 0.24539 0.00000
|
|
8 7PY 0.00000 0.13051 0.00000 0.00000 0.24539
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX -1.83088 0.00000 0.00000 -2.85906 0.00000
|
|
11 8PY 0.00000 -1.83088 0.00000 0.00000 -2.85906
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 12.36824 0.00000 0.00000 20.34446 0.00000
|
|
14 9PY 0.00000 12.36824 0.00000 0.00000 20.34446
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 4.65334 0.00000 0.00000 5.45607 0.00000
|
|
17 10PY 0.00000 4.65334 0.00000 0.00000 5.45607
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX -0.15716 0.00000 0.00000 0.20102 0.00000
|
|
20 11PY 0.00000 -0.15716 0.00000 0.00000 0.20102
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.22314 0.00000 0.00000 0.08508
|
|
26 12D-2 0.22314 0.00000 0.00000 0.08508 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 -0.49080 0.00000 0.00000 -0.42637
|
|
31 13D-2 -0.49080 0.00000 0.00000 -0.42637 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 -4.71915 0.00000 0.00000 -2.35879
|
|
36 14D-2 -4.71915 0.00000 0.00000 -2.35879 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 -1.07226 0.00000 0.00000 -1.26643
|
|
41 15D-2 -1.07226 0.00000 0.00000 -1.26643 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.21258 0.00000 0.00000 0.60160 0.00000
|
|
44 16F-1 0.00000 0.21258 0.00000 0.00000 0.60160
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 -0.65449 0.00000 0.00000 -2.52300 0.00000
|
|
51 17F-1 0.00000 -0.65449 0.00000 0.00000 -2.52300
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 -0.88878 0.00000 0.00000 -1.41498 0.00000
|
|
58 18F-1 0.00000 -0.88878 0.00000 0.00000 -1.41498
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 -0.29088 0.00000 0.00000 0.10265
|
|
67 19G-2 -0.29088 0.00000 0.00000 0.10265 0.00000
|
|
68 19G+3 0.00000 0.00000 0.60034 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.24633 0.00000 0.00000 -0.44719
|
|
71 19G-4 -0.24633 0.00000 0.00000 0.44719 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.02492 0.00000 0.00000 -0.05210
|
|
76 20G-2 0.02492 0.00000 0.00000 -0.05210 0.00000
|
|
77 20G+3 0.00000 0.00000 1.11172 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 1.09099 0.00000 0.00000 3.44025
|
|
80 20G-4 -1.09099 0.00000 0.00000 -3.44025 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 -0.33461 0.00000 0.00000 0.18920 0.00000
|
|
83 21H-1 0.00000 -0.33461 0.00000 0.00000 0.18920
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.24625 0.00000 0.00000 0.29587 0.00000
|
|
91 21H-5 0.00000 -0.24625 0.00000 0.00000 -0.29587
|
|
92 2 H 1S 0.00000 0.35341 0.00000 0.00000 0.69601
|
|
93 2S 0.00000 -0.04597 0.00000 0.00000 -1.81664
|
|
94 3S 0.00000 -10.40048 0.00000 0.00000 -12.29136
|
|
95 4S 0.00000 -3.66126 0.00000 0.00000 -4.57899
|
|
96 5S 0.00000 0.26660 0.00000 0.00000 0.03048
|
|
97 6PX -0.31815 0.00000 0.00000 0.06460 0.00000
|
|
98 6PY 0.00000 0.04377 0.00000 0.00000 0.04167
|
|
99 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 7PX 0.11207 0.00000 0.00000 0.01049 0.00000
|
|
101 7PY 0.00000 -0.33212 0.00000 0.00000 0.13489
|
|
102 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8PX -0.73355 0.00000 0.00000 -4.17007 0.00000
|
|
104 8PY 0.00000 5.44189 0.00000 0.00000 6.69437
|
|
105 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9PX -0.13628 0.00000 0.00000 -0.64138 0.00000
|
|
107 9PY 0.00000 1.69785 0.00000 0.00000 2.12274
|
|
108 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10D 0 0.00000 0.09794 0.00000 0.00000 -0.12626
|
|
110 10D+1 0.00000 0.00000 -0.48986 0.00000 0.00000
|
|
111 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10D+2 0.00000 -0.75264 0.00000 0.00000 -0.87430
|
|
113 10D-2 0.45148 0.00000 0.00000 -0.91166 0.00000
|
|
114 11D 0 0.00000 0.05126 0.00000 0.00000 0.39750
|
|
115 11D+1 0.00000 0.00000 0.74659 0.00000 0.00000
|
|
116 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 11D+2 0.00000 1.36421 0.00000 0.00000 1.71888
|
|
118 11D-2 -0.04213 0.00000 0.00000 2.14051 0.00000
|
|
119 12D 0 0.00000 0.21894 0.00000 0.00000 0.41763
|
|
120 12D+1 0.00000 0.00000 0.21752 0.00000 0.00000
|
|
121 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 12D+2 0.00000 0.52154 0.00000 0.00000 0.84610
|
|
123 12D-2 0.28442 0.00000 0.00000 1.50859 0.00000
|
|
124 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 13F+1 0.01783 0.00000 0.00000 -0.04496 0.00000
|
|
126 13F-1 0.00000 -0.04483 0.00000 0.00000 -0.09330
|
|
127 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 13F-2 0.00000 0.00000 -0.04436 0.00000 0.00000
|
|
129 13F+3 0.30352 0.00000 0.00000 -0.07679 0.00000
|
|
130 13F-3 0.00000 -0.04687 0.00000 0.00000 0.18552
|
|
131 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 14F+1 -0.04759 0.00000 0.00000 0.15691 0.00000
|
|
133 14F-1 0.00000 0.40197 0.00000 0.00000 -0.00281
|
|
134 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 14F-2 0.00000 0.00000 -0.55067 0.00000 0.00000
|
|
136 14F+3 -0.11346 0.00000 0.00000 0.74915 0.00000
|
|
137 14F-3 0.00000 -0.20115 0.00000 0.00000 -0.42007
|
|
138 15G 0 0.00000 0.42913 0.00000 0.00000 -0.17203
|
|
139 15G+1 0.00000 0.00000 -0.16081 0.00000 0.00000
|
|
140 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 15G+2 0.00000 0.41280 0.00000 0.00000 -0.07416
|
|
142 15G-2 0.18601 0.00000 0.00000 0.10737 0.00000
|
|
143 15G+3 0.00000 0.00000 -0.59260 0.00000 0.00000
|
|
144 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 15G+4 0.00000 -0.11715 0.00000 0.00000 0.20760
|
|
146 15G-4 0.00560 0.00000 0.00000 0.09097 0.00000
|
|
147 3 H 1S 0.30607 -0.17671 0.00000 0.60277 -0.34801
|
|
148 2S -0.03981 0.02298 0.00000 -1.57325 0.90832
|
|
149 3S -9.00708 5.20024 0.00000 -10.64463 6.14568
|
|
150 4S -3.17074 1.83063 0.00000 -3.96552 2.28949
|
|
151 5S 0.23088 -0.13330 0.00000 0.02640 -0.01524
|
|
152 6PX -0.04671 -0.15672 0.00000 0.04741 0.00993
|
|
153 6PY -0.15672 -0.22767 0.00000 0.00993 0.05887
|
|
154 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
155 7PX -0.22107 0.19234 0.00000 0.10379 -0.05387
|
|
156 7PY 0.19234 0.00102 0.00000 -0.05387 0.04159
|
|
157 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
158 8PX 3.89803 -2.67404 0.00000 3.97826 -4.70444
|
|
159 8PY -2.67404 0.81031 0.00000 -4.70444 -1.45396
|
|
160 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 9PX 1.23932 -0.79420 0.00000 1.43171 -1.19690
|
|
162 9PY -0.79420 0.32225 0.00000 -1.19690 0.04965
|
|
163 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 10D 0 0.08482 -0.04897 0.00000 -0.10934 0.06313
|
|
165 10D+1 0.00000 0.00000 0.24493 0.00000 0.00000
|
|
166 10D-1 0.00000 0.00000 0.42423 0.00000 0.00000
|
|
167 10D+2 0.52140 0.15045 0.00000 -0.01618 -0.90232
|
|
168 10D-2 -0.45161 0.52140 0.00000 -0.88364 -0.01618
|
|
169 11D 0 0.04439 -0.02563 0.00000 0.34424 -0.19875
|
|
170 11D+1 0.00000 0.00000 -0.37330 0.00000 0.00000
|
|
171 11D-1 0.00000 0.00000 -0.64657 0.00000 0.00000
|
|
172 11D+2 -0.60896 0.30945 0.00000 0.18257 2.03510
|
|
173 11D-2 1.01262 -0.60896 0.00000 1.82429 0.18257
|
|
174 12D 0 0.18961 -0.10947 0.00000 0.36168 -0.20882
|
|
175 12D+1 0.00000 0.00000 -0.10876 0.00000 0.00000
|
|
176 12D-1 0.00000 0.00000 -0.18838 0.00000 0.00000
|
|
177 12D+2 -0.10268 0.34370 0.00000 0.28687 1.34297
|
|
178 12D-2 0.46226 -0.10268 0.00000 1.01172 0.28687
|
|
179 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
180 13F+1 -0.02916 0.02713 0.00000 -0.08121 0.02093
|
|
181 13F-1 0.02713 0.00217 0.00000 0.02093 -0.05704
|
|
182 13F+2 0.00000 0.00000 0.03842 0.00000 0.00000
|
|
183 13F-2 0.00000 0.00000 0.02218 0.00000 0.00000
|
|
184 13F+3 -0.15176 -0.26286 0.00000 0.03840 0.06651
|
|
185 13F-3 -0.04059 0.02344 0.00000 0.16066 -0.09276
|
|
186 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
187 14F+1 0.28958 -0.19467 0.00000 0.03712 0.06916
|
|
188 14F-1 -0.19467 0.06480 0.00000 0.06916 0.11698
|
|
189 14F+2 0.00000 0.00000 0.47690 0.00000 0.00000
|
|
190 14F-2 0.00000 0.00000 0.27534 0.00000 0.00000
|
|
191 14F+3 0.05673 0.09826 0.00000 -0.37458 -0.64878
|
|
192 14F-3 -0.17420 0.10058 0.00000 -0.36380 0.21004
|
|
193 15G 0 0.37164 -0.21456 0.00000 -0.14898 0.08602
|
|
194 15G+1 0.00000 0.00000 0.08041 0.00000 0.00000
|
|
195 15G-1 0.00000 0.00000 0.13927 0.00000 0.00000
|
|
196 15G+2 -0.09820 0.24271 0.00000 0.07860 0.06198
|
|
197 15G-2 0.35610 -0.09820 0.00000 -0.02878 0.07860
|
|
198 15G+3 0.00000 0.00000 -0.59260 0.00000 0.00000
|
|
199 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
200 15G+4 0.04830 -0.03349 0.00000 -0.12928 -0.01632
|
|
201 15G-4 0.08926 -0.04830 0.00000 -0.13296 0.12928
|
|
202 4 H 1S -0.30607 -0.17671 0.00000 -0.60277 -0.34801
|
|
203 2S 0.03981 0.02298 0.00000 1.57325 0.90832
|
|
204 3S 9.00708 5.20024 0.00000 10.64463 6.14568
|
|
205 4S 3.17074 1.83063 0.00000 3.96552 2.28949
|
|
206 5S -0.23088 -0.13330 0.00000 -0.02640 -0.01524
|
|
207 6PX -0.04671 0.15672 0.00000 0.04741 -0.00993
|
|
208 6PY 0.15672 -0.22767 0.00000 -0.00993 0.05887
|
|
209 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
210 7PX -0.22107 -0.19234 0.00000 0.10379 0.05387
|
|
211 7PY -0.19234 0.00102 0.00000 0.05387 0.04159
|
|
212 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
213 8PX 3.89803 2.67404 0.00000 3.97826 4.70444
|
|
214 8PY 2.67404 0.81031 0.00000 4.70444 -1.45396
|
|
215 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 9PX 1.23932 0.79420 0.00000 1.43171 1.19690
|
|
217 9PY 0.79420 0.32225 0.00000 1.19690 0.04965
|
|
218 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
219 10D 0 -0.08482 -0.04897 0.00000 0.10934 0.06313
|
|
220 10D+1 0.00000 0.00000 0.24493 0.00000 0.00000
|
|
221 10D-1 0.00000 0.00000 -0.42423 0.00000 0.00000
|
|
222 10D+2 -0.52140 0.15045 0.00000 0.01618 -0.90232
|
|
223 10D-2 -0.45161 -0.52140 0.00000 -0.88364 0.01618
|
|
224 11D 0 -0.04439 -0.02563 0.00000 -0.34424 -0.19875
|
|
225 11D+1 0.00000 0.00000 -0.37330 0.00000 0.00000
|
|
226 11D-1 0.00000 0.00000 0.64657 0.00000 0.00000
|
|
227 11D+2 0.60896 0.30945 0.00000 -0.18257 2.03510
|
|
228 11D-2 1.01262 0.60896 0.00000 1.82429 -0.18257
|
|
229 12D 0 -0.18961 -0.10947 0.00000 -0.36168 -0.20882
|
|
230 12D+1 0.00000 0.00000 -0.10876 0.00000 0.00000
|
|
231 12D-1 0.00000 0.00000 0.18838 0.00000 0.00000
|
|
232 12D+2 0.10268 0.34370 0.00000 -0.28687 1.34297
|
|
233 12D-2 0.46226 0.10268 0.00000 1.01172 -0.28687
|
|
234 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
235 13F+1 -0.02916 -0.02713 0.00000 -0.08121 -0.02093
|
|
236 13F-1 -0.02713 0.00217 0.00000 -0.02093 -0.05704
|
|
237 13F+2 0.00000 0.00000 -0.03842 0.00000 0.00000
|
|
238 13F-2 0.00000 0.00000 0.02218 0.00000 0.00000
|
|
239 13F+3 -0.15176 0.26286 0.00000 0.03840 -0.06651
|
|
240 13F-3 0.04059 0.02344 0.00000 -0.16066 -0.09276
|
|
241 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
242 14F+1 0.28958 0.19467 0.00000 0.03712 -0.06916
|
|
243 14F-1 0.19467 0.06480 0.00000 -0.06916 0.11698
|
|
244 14F+2 0.00000 0.00000 -0.47690 0.00000 0.00000
|
|
245 14F-2 0.00000 0.00000 0.27534 0.00000 0.00000
|
|
246 14F+3 0.05673 -0.09826 0.00000 -0.37458 0.64878
|
|
247 14F-3 0.17420 0.10058 0.00000 0.36380 0.21004
|
|
248 15G 0 -0.37164 -0.21456 0.00000 0.14898 0.08602
|
|
249 15G+1 0.00000 0.00000 0.08041 0.00000 0.00000
|
|
250 15G-1 0.00000 0.00000 -0.13927 0.00000 0.00000
|
|
251 15G+2 0.09820 0.24271 0.00000 -0.07860 0.06198
|
|
252 15G-2 0.35610 0.09820 0.00000 -0.02878 -0.07860
|
|
253 15G+3 0.00000 0.00000 -0.59260 0.00000 0.00000
|
|
254 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+4 -0.04830 -0.03349 0.00000 0.12928 -0.01632
|
|
256 15G-4 0.08926 0.04830 0.00000 -0.13296 -0.12928
|
|
231 232 233 234 235
|
|
(A1')--V (E")--V (E")--V (E')--V (E')--V
|
|
Eigenvalues -- 16.02918 16.23580 16.23580 16.24897 16.24897
|
|
1 1 C 1S 0.03557 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.32770 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -2.23827 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 3.33246 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 9.38446 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 1.14735 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 -0.40778 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 -0.40778
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 -0.97803 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 -0.97803
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 19.66881 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 19.66881
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 6.51602 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 6.51602
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.07550 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.07550
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.58890 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 -0.13990 0.00000 0.00000
|
|
24 12D-1 0.00000 -0.13990 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.32992
|
|
26 12D-2 0.00000 0.00000 0.00000 0.32992 0.00000
|
|
27 13D 0 -1.12724 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.01732 0.00000 0.00000
|
|
29 13D-1 0.00000 0.01732 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 -0.65462
|
|
31 13D-2 0.00000 0.00000 0.00000 -0.65462 0.00000
|
|
32 14D 0 -2.18593 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.20448 0.00000 0.00000
|
|
34 14D-1 0.00000 0.20448 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 -10.21544
|
|
36 14D-2 0.00000 0.00000 0.00000 -10.21544 0.00000
|
|
37 15D 0 -0.47413 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.01000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.01000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 -1.54329
|
|
41 15D-2 0.00000 0.00000 0.00000 -1.54329 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.21946 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.21946
|
|
45 16F+2 0.00000 -0.17220 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 -0.17220 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 -0.29943 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 -2.49976 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 -2.49976
|
|
52 17F+2 0.00000 1.26711 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 1.26711 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 -0.71687 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 -1.27582 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 -1.27582
|
|
59 18F+2 0.00000 0.00374 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00374 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 -0.37316 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.52684 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 -0.16588 0.00000 0.00000
|
|
65 19G-1 0.00000 -0.16588 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.26340
|
|
67 19G-2 0.00000 0.00000 0.00000 0.26340 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.63233
|
|
71 19G-4 0.00000 0.00000 0.00000 -0.63233 0.00000
|
|
72 20G 0 0.50715 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 -0.11923 0.00000 0.00000
|
|
74 20G-1 0.00000 -0.11923 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.97056
|
|
76 20G-2 0.00000 0.00000 0.00000 0.97056 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 -0.72160
|
|
80 20G-4 0.00000 0.00000 0.00000 0.72160 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.51243 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.51243
|
|
84 21H+2 0.00000 -0.42608 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 -0.42608 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.52303 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.98623 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 -0.98623 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.36452 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 -0.36452
|
|
92 2 H 1S 0.35708 0.00000 0.00000 0.00000 0.73131
|
|
93 2S -0.66425 0.00000 0.00000 0.00000 -0.11348
|
|
94 3S -2.83154 0.00000 0.00000 0.00000 -18.02944
|
|
95 4S -1.90489 0.00000 0.00000 0.00000 -6.18192
|
|
96 5S 0.06723 0.00000 0.00000 0.00000 0.17008
|
|
97 6PX 0.00000 0.00000 0.00000 -0.16496 0.00000
|
|
98 6PY 0.50957 0.00000 0.00000 0.00000 0.61478
|
|
99 6PZ 0.00000 -0.24129 0.00000 0.00000 0.00000
|
|
100 7PX 0.00000 0.00000 0.00000 0.07933 0.00000
|
|
101 7PY -0.24791 0.00000 0.00000 0.00000 -0.81199
|
|
102 7PZ 0.00000 0.10264 0.00000 0.00000 0.00000
|
|
103 8PX 0.00000 0.00000 0.00000 1.09140 0.00000
|
|
104 8PY 2.00350 0.00000 0.00000 0.00000 10.17404
|
|
105 8PZ 0.00000 0.24743 0.00000 0.00000 0.00000
|
|
106 9PX 0.00000 0.00000 0.00000 -0.15183 0.00000
|
|
107 9PY 0.84240 0.00000 0.00000 0.00000 3.30667
|
|
108 9PZ 0.00000 0.01367 0.00000 0.00000 0.00000
|
|
109 10D 0 -0.04690 0.00000 0.00000 0.00000 -0.36796
|
|
110 10D+1 0.00000 0.00000 0.39468 0.00000 0.00000
|
|
111 10D-1 0.00000 0.42796 0.00000 0.00000 0.00000
|
|
112 10D+2 0.35040 0.00000 0.00000 0.00000 0.11756
|
|
113 10D-2 0.00000 0.00000 0.00000 0.42647 0.00000
|
|
114 11D 0 0.46160 0.00000 0.00000 0.00000 1.50657
|
|
115 11D+1 0.00000 0.00000 -0.89061 0.00000 0.00000
|
|
116 11D-1 0.00000 -0.49174 0.00000 0.00000 0.00000
|
|
117 11D+2 0.09516 0.00000 0.00000 0.00000 0.94942
|
|
118 11D-2 0.00000 0.00000 0.00000 -0.49524 0.00000
|
|
119 12D 0 0.34679 0.00000 0.00000 0.00000 1.05083
|
|
120 12D+1 0.00000 0.00000 -0.10076 0.00000 0.00000
|
|
121 12D-1 0.00000 -0.07585 0.00000 0.00000 0.00000
|
|
122 12D+2 0.32915 0.00000 0.00000 0.00000 1.33300
|
|
123 12D-2 0.00000 0.00000 0.00000 -0.14210 0.00000
|
|
124 13F 0 0.00000 -0.02797 0.00000 0.00000 0.00000
|
|
125 13F+1 0.00000 0.00000 0.00000 0.00230 0.00000
|
|
126 13F-1 -0.21068 0.00000 0.00000 0.00000 -0.46798
|
|
127 13F+2 0.00000 0.15241 0.00000 0.00000 0.00000
|
|
128 13F-2 0.00000 0.00000 0.41267 0.00000 0.00000
|
|
129 13F+3 0.00000 0.00000 0.00000 0.25650 0.00000
|
|
130 13F-3 -0.19728 0.00000 0.00000 0.00000 -0.18553
|
|
131 14F 0 0.00000 -0.19899 0.00000 0.00000 0.00000
|
|
132 14F+1 0.00000 0.00000 0.00000 0.08260 0.00000
|
|
133 14F-1 -0.30031 0.00000 0.00000 0.00000 -0.38160
|
|
134 14F+2 0.00000 -0.14567 0.00000 0.00000 0.00000
|
|
135 14F-2 0.00000 0.00000 0.54242 0.00000 0.00000
|
|
136 14F+3 0.00000 0.00000 0.00000 -0.05944 0.00000
|
|
137 14F-3 0.10886 0.00000 0.00000 0.00000 0.33718
|
|
138 15G 0 -0.21867 0.00000 0.00000 0.00000 -0.25814
|
|
139 15G+1 0.00000 0.00000 0.28911 0.00000 0.00000
|
|
140 15G-1 0.00000 0.27741 0.00000 0.00000 0.00000
|
|
141 15G+2 -0.28339 0.00000 0.00000 0.00000 -0.25396
|
|
142 15G-2 0.00000 0.00000 0.00000 -0.12020 0.00000
|
|
143 15G+3 0.00000 0.00000 0.78738 0.00000 0.00000
|
|
144 15G-3 0.00000 -0.24582 0.00000 0.00000 0.00000
|
|
145 15G+4 0.13085 0.00000 0.00000 0.00000 0.34735
|
|
146 15G-4 0.00000 0.00000 0.00000 -0.20284 0.00000
|
|
147 3 H 1S 0.35708 0.00000 0.00000 0.63333 -0.36565
|
|
148 2S -0.66425 0.00000 0.00000 -0.09828 0.05674
|
|
149 3S -2.83154 0.00000 0.00000 -15.61396 9.01472
|
|
150 4S -1.90489 0.00000 0.00000 -5.35370 3.09096
|
|
151 5S 0.06723 0.00000 0.00000 0.14729 -0.08504
|
|
152 6PX 0.44130 0.00000 0.00000 0.41984 -0.33764
|
|
153 6PY -0.25479 0.00000 0.00000 -0.33764 0.02997
|
|
154 6PZ 0.00000 0.12064 -0.20896 0.00000 0.00000
|
|
155 7PX -0.21469 0.00000 0.00000 -0.58916 0.38595
|
|
156 7PY 0.12395 0.00000 0.00000 0.38595 -0.14350
|
|
157 7PZ 0.00000 -0.05132 0.08889 0.00000 0.00000
|
|
158 8PX 1.73508 0.00000 0.00000 7.90338 -3.93290
|
|
159 8PY -1.00175 0.00000 0.00000 -3.93290 3.36206
|
|
160 8PZ 0.00000 -0.12372 0.21428 0.00000 0.00000
|
|
161 9PX 0.72954 0.00000 0.00000 2.44205 -1.49758
|
|
162 9PY -0.42120 0.00000 0.00000 -1.49758 0.71279
|
|
163 9PZ 0.00000 -0.00683 0.01184 0.00000 0.00000
|
|
164 10D 0 -0.04690 0.00000 0.00000 -0.31866 0.18398
|
|
165 10D+1 0.00000 -0.01441 0.41964 0.00000 0.00000
|
|
166 10D-1 0.00000 0.40300 -0.01441 0.00000 0.00000
|
|
167 10D+2 -0.17520 0.00000 0.00000 0.13376 0.34924
|
|
168 10D-2 0.30345 0.00000 0.00000 0.19479 0.13376
|
|
169 11D 0 0.46160 0.00000 0.00000 1.30473 -0.75329
|
|
170 11D+1 0.00000 -0.17272 -0.59145 0.00000 0.00000
|
|
171 11D-1 0.00000 -0.79089 -0.17272 0.00000 0.00000
|
|
172 11D+2 -0.04758 0.00000 0.00000 -0.62556 -0.13407
|
|
173 11D-2 0.08241 0.00000 0.00000 0.58826 -0.62556
|
|
174 12D 0 0.34679 0.00000 0.00000 0.91005 -0.52541
|
|
175 12D+1 0.00000 -0.01079 -0.08208 0.00000 0.00000
|
|
176 12D-1 0.00000 -0.09454 -0.01079 0.00000 0.00000
|
|
177 12D+2 -0.16458 0.00000 0.00000 -0.63874 0.22668
|
|
178 12D-2 0.28505 0.00000 0.00000 0.96423 -0.63874
|
|
179 13F 0 0.00000 0.01398 -0.02422 0.00000 0.00000
|
|
180 13F+1 -0.18246 0.00000 0.00000 -0.35041 0.20364
|
|
181 13F-1 0.10534 0.00000 0.00000 0.20364 -0.11527
|
|
182 13F+2 0.00000 0.34761 0.11270 0.00000 0.00000
|
|
183 13F-2 0.00000 0.11270 0.21748 0.00000 0.00000
|
|
184 13F+3 0.00000 0.00000 0.00000 -0.12825 -0.22213
|
|
185 13F-3 -0.19728 0.00000 0.00000 -0.16067 0.09276
|
|
186 14F 0 0.00000 0.09949 -0.17233 0.00000 0.00000
|
|
187 14F+1 -0.26008 0.00000 0.00000 -0.26555 0.20101
|
|
188 14F-1 0.15016 0.00000 0.00000 0.20101 -0.03345
|
|
189 14F+2 0.00000 0.37040 0.29795 0.00000 0.00000
|
|
190 14F-2 0.00000 0.29795 0.02636 0.00000 0.00000
|
|
191 14F+3 0.00000 0.00000 0.00000 0.02972 0.05148
|
|
192 14F-3 0.10886 0.00000 0.00000 0.29201 -0.16859
|
|
193 15G 0 -0.21867 0.00000 0.00000 -0.22355 0.12907
|
|
194 15G+1 0.00000 0.00506 0.28034 0.00000 0.00000
|
|
195 15G-1 0.00000 0.28619 0.00506 0.00000 0.00000
|
|
196 15G+2 0.14169 0.00000 0.00000 0.05792 -0.15364
|
|
197 15G-2 -0.24542 0.00000 0.00000 -0.22052 0.05792
|
|
198 15G+3 0.00000 -0.68189 -0.39369 0.00000 0.00000
|
|
199 15G-3 0.00000 0.12291 -0.21289 0.00000 0.00000
|
|
200 15G+4 -0.06543 0.00000 0.00000 -0.06258 0.23897
|
|
201 15G-4 -0.11332 0.00000 0.00000 -0.31123 0.06258
|
|
202 4 H 1S 0.35708 0.00000 0.00000 -0.63333 -0.36565
|
|
203 2S -0.66425 0.00000 0.00000 0.09828 0.05674
|
|
204 3S -2.83154 0.00000 0.00000 15.61396 9.01472
|
|
205 4S -1.90489 0.00000 0.00000 5.35370 3.09096
|
|
206 5S 0.06723 0.00000 0.00000 -0.14729 -0.08504
|
|
207 6PX -0.44130 0.00000 0.00000 0.41984 0.33764
|
|
208 6PY -0.25479 0.00000 0.00000 0.33764 0.02997
|
|
209 6PZ 0.00000 0.12064 0.20896 0.00000 0.00000
|
|
210 7PX 0.21469 0.00000 0.00000 -0.58916 -0.38595
|
|
211 7PY 0.12395 0.00000 0.00000 -0.38595 -0.14350
|
|
212 7PZ 0.00000 -0.05132 -0.08889 0.00000 0.00000
|
|
213 8PX -1.73508 0.00000 0.00000 7.90338 3.93290
|
|
214 8PY -1.00175 0.00000 0.00000 3.93290 3.36206
|
|
215 8PZ 0.00000 -0.12372 -0.21428 0.00000 0.00000
|
|
216 9PX -0.72954 0.00000 0.00000 2.44205 1.49758
|
|
217 9PY -0.42120 0.00000 0.00000 1.49758 0.71279
|
|
218 9PZ 0.00000 -0.00683 -0.01184 0.00000 0.00000
|
|
219 10D 0 -0.04690 0.00000 0.00000 0.31866 0.18398
|
|
220 10D+1 0.00000 0.01441 0.41964 0.00000 0.00000
|
|
221 10D-1 0.00000 0.40300 0.01441 0.00000 0.00000
|
|
222 10D+2 -0.17520 0.00000 0.00000 -0.13376 0.34924
|
|
223 10D-2 -0.30345 0.00000 0.00000 0.19479 -0.13376
|
|
224 11D 0 0.46160 0.00000 0.00000 -1.30473 -0.75329
|
|
225 11D+1 0.00000 0.17272 -0.59145 0.00000 0.00000
|
|
226 11D-1 0.00000 -0.79089 0.17272 0.00000 0.00000
|
|
227 11D+2 -0.04758 0.00000 0.00000 0.62556 -0.13407
|
|
228 11D-2 -0.08241 0.00000 0.00000 0.58826 0.62556
|
|
229 12D 0 0.34679 0.00000 0.00000 -0.91005 -0.52541
|
|
230 12D+1 0.00000 0.01079 -0.08208 0.00000 0.00000
|
|
231 12D-1 0.00000 -0.09454 0.01079 0.00000 0.00000
|
|
232 12D+2 -0.16458 0.00000 0.00000 0.63874 0.22668
|
|
233 12D-2 -0.28505 0.00000 0.00000 0.96423 0.63874
|
|
234 13F 0 0.00000 0.01398 0.02422 0.00000 0.00000
|
|
235 13F+1 0.18246 0.00000 0.00000 -0.35041 -0.20364
|
|
236 13F-1 0.10534 0.00000 0.00000 -0.20364 -0.11527
|
|
237 13F+2 0.00000 0.34761 -0.11270 0.00000 0.00000
|
|
238 13F-2 0.00000 -0.11270 0.21748 0.00000 0.00000
|
|
239 13F+3 0.00000 0.00000 0.00000 -0.12825 0.22213
|
|
240 13F-3 -0.19728 0.00000 0.00000 0.16067 0.09276
|
|
241 14F 0 0.00000 0.09949 0.17233 0.00000 0.00000
|
|
242 14F+1 0.26008 0.00000 0.00000 -0.26555 -0.20101
|
|
243 14F-1 0.15016 0.00000 0.00000 -0.20101 -0.03345
|
|
244 14F+2 0.00000 0.37040 -0.29795 0.00000 0.00000
|
|
245 14F-2 0.00000 -0.29795 0.02636 0.00000 0.00000
|
|
246 14F+3 0.00000 0.00000 0.00000 0.02972 -0.05148
|
|
247 14F-3 0.10886 0.00000 0.00000 -0.29201 -0.16859
|
|
248 15G 0 -0.21867 0.00000 0.00000 0.22355 0.12907
|
|
249 15G+1 0.00000 -0.00506 0.28034 0.00000 0.00000
|
|
250 15G-1 0.00000 0.28619 -0.00506 0.00000 0.00000
|
|
251 15G+2 0.14169 0.00000 0.00000 -0.05792 -0.15364
|
|
252 15G-2 0.24542 0.00000 0.00000 -0.22052 -0.05792
|
|
253 15G+3 0.00000 0.68189 -0.39369 0.00000 0.00000
|
|
254 15G-3 0.00000 0.12291 0.21289 0.00000 0.00000
|
|
255 15G+4 -0.06543 0.00000 0.00000 0.06258 0.23897
|
|
256 15G-4 0.11332 0.00000 0.00000 -0.31123 -0.06258
|
|
236 237 238 239 240
|
|
(A2")--V (A2')--V (E')--V (E')--V (E")--V
|
|
Eigenvalues -- 17.24107 17.28068 17.30104 17.30104 17.43394
|
|
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 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.23767 0.00000
|
|
8 7PY 0.00000 0.00000 0.23767 0.00000 0.00000
|
|
9 7PZ -0.40804 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 -0.66447 0.00000
|
|
11 8PY 0.00000 0.00000 -0.66447 0.00000 0.00000
|
|
12 8PZ 0.00524 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 -4.98528 0.00000
|
|
14 9PY 0.00000 0.00000 -4.98528 0.00000 0.00000
|
|
15 9PZ 7.58572 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 -0.35670 0.00000
|
|
17 10PY 0.00000 0.00000 -0.35670 0.00000 0.00000
|
|
18 10PZ 1.08853 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 -0.02938 0.00000
|
|
20 11PY 0.00000 0.00000 -0.02938 0.00000 0.00000
|
|
21 11PZ 0.04465 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.53287
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 -0.49779 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 -0.49779 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 1.25105
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 1.19146 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 1.19146 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 4.84691
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 5.00431 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 5.00431 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.59559
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.40454 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.40454 0.00000
|
|
42 16F 0 -0.07518 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.12005 0.00000
|
|
44 16F-1 0.00000 0.00000 0.12005 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 -0.02015
|
|
47 16F+3 0.00000 0.07377 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 -2.45500 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.05297 0.00000
|
|
51 17F-1 0.00000 0.00000 0.05297 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 -2.03649
|
|
54 17F+3 0.00000 4.53952 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 -1.18174 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.04655 0.00000
|
|
58 18F-1 0.00000 0.00000 0.04655 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 -1.25686
|
|
61 18F+3 0.00000 2.74394 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 -0.39374
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 -0.13045 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 -0.13045 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 -0.70104 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 -0.21115 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.21115 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 -0.81655
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 -0.18793 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 -0.18793 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 -1.00397 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 -0.59153 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.59153 0.00000
|
|
81 21H 0 0.23834 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.20972 0.00000
|
|
83 21H-1 0.00000 0.00000 0.20972 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.18961
|
|
86 21H+3 0.00000 -0.30203 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 -0.09390
|
|
90 21H+5 0.00000 0.00000 0.00000 1.09873 0.00000
|
|
91 21H-5 0.00000 0.00000 -1.09873 0.00000 0.00000
|
|
92 2 H 1S 0.00000 0.00000 -0.29632 0.00000 0.00000
|
|
93 2S 0.00000 0.00000 0.87278 0.00000 0.00000
|
|
94 3S 0.00000 0.00000 5.23402 0.00000 0.00000
|
|
95 4S 0.00000 0.00000 1.22727 0.00000 0.00000
|
|
96 5S 0.00000 0.00000 -0.04284 0.00000 0.00000
|
|
97 6PX 0.00000 0.63132 0.00000 -0.73312 0.00000
|
|
98 6PY 0.00000 0.00000 -0.74267 0.00000 0.00000
|
|
99 6PZ -0.72509 0.00000 0.00000 0.00000 0.00000
|
|
100 7PX 0.00000 -1.16344 0.00000 0.82891 0.00000
|
|
101 7PY 0.00000 0.00000 0.54837 0.00000 0.00000
|
|
102 7PZ 1.20630 0.00000 0.00000 0.00000 0.00000
|
|
103 8PX 0.00000 4.18390 0.00000 -1.62899 0.00000
|
|
104 8PY 0.00000 0.00000 -3.77076 0.00000 0.00000
|
|
105 8PZ -3.44783 0.00000 0.00000 0.00000 0.00000
|
|
106 9PX 0.00000 0.91087 0.00000 -0.53410 0.00000
|
|
107 9PY 0.00000 0.00000 -0.92589 0.00000 0.00000
|
|
108 9PZ -0.80463 0.00000 0.00000 0.00000 0.00000
|
|
109 10D 0 0.00000 0.00000 -0.26750 0.00000 0.00000
|
|
110 10D+1 0.00000 0.00000 0.00000 0.00000 0.04141
|
|
111 10D-1 -0.55798 0.00000 0.00000 0.00000 0.00000
|
|
112 10D+2 0.00000 0.00000 0.02834 0.00000 0.00000
|
|
113 10D-2 0.00000 0.68750 0.00000 0.23741 0.00000
|
|
114 11D 0 0.00000 0.00000 0.23830 0.00000 0.00000
|
|
115 11D+1 0.00000 0.00000 0.00000 0.00000 -0.04404
|
|
116 11D-1 1.47099 0.00000 0.00000 0.00000 0.00000
|
|
117 11D+2 0.00000 0.00000 -0.90014 0.00000 0.00000
|
|
118 11D-2 0.00000 -1.91206 0.00000 0.22816 0.00000
|
|
119 12D 0 0.00000 0.00000 -0.28080 0.00000 0.00000
|
|
120 12D+1 0.00000 0.00000 0.00000 0.00000 0.11310
|
|
121 12D-1 1.64128 0.00000 0.00000 0.00000 0.00000
|
|
122 12D+2 0.00000 0.00000 -0.98372 0.00000 0.00000
|
|
123 12D-2 0.00000 -1.59009 0.00000 0.95206 0.00000
|
|
124 13F 0 0.07726 0.00000 0.00000 0.00000 0.00000
|
|
125 13F+1 0.00000 -0.13130 0.00000 -0.00354 0.00000
|
|
126 13F-1 0.00000 0.00000 -0.04777 0.00000 0.00000
|
|
127 13F+2 0.15713 0.00000 0.00000 0.00000 0.00000
|
|
128 13F-2 0.00000 0.00000 0.00000 0.00000 -0.05086
|
|
129 13F+3 0.00000 -0.27883 0.00000 0.18687 0.00000
|
|
130 13F-3 0.00000 0.00000 0.37230 0.00000 0.00000
|
|
131 14F 0 0.65757 0.00000 0.00000 0.00000 0.00000
|
|
132 14F+1 0.00000 -0.18076 0.00000 0.11869 0.00000
|
|
133 14F-1 0.00000 0.00000 -0.14952 0.00000 0.00000
|
|
134 14F+2 0.78776 0.00000 0.00000 0.00000 0.00000
|
|
135 14F-2 0.00000 0.00000 0.00000 0.00000 0.00385
|
|
136 14F+3 0.00000 -1.01665 0.00000 0.29795 0.00000
|
|
137 14F-3 0.00000 0.00000 0.61912 0.00000 0.00000
|
|
138 15G 0 0.00000 0.00000 -0.15270 0.00000 0.00000
|
|
139 15G+1 0.00000 0.00000 0.00000 0.00000 0.01123
|
|
140 15G-1 -0.39812 0.00000 0.00000 0.00000 0.00000
|
|
141 15G+2 0.00000 0.00000 -0.09003 0.00000 0.00000
|
|
142 15G-2 0.00000 0.18587 0.00000 -0.00815 0.00000
|
|
143 15G+3 0.00000 0.00000 0.00000 0.00000 -0.04659
|
|
144 15G-3 -0.35193 0.00000 0.00000 0.00000 0.00000
|
|
145 15G+4 0.00000 0.00000 0.60814 0.00000 0.00000
|
|
146 15G-4 0.00000 0.50405 0.00000 -0.14272 0.00000
|
|
147 3 H 1S 0.00000 0.00000 0.14816 -0.25662 0.00000
|
|
148 2S 0.00000 0.00000 -0.43639 0.75585 0.00000
|
|
149 3S 0.00000 0.00000 -2.61701 4.53279 0.00000
|
|
150 4S 0.00000 0.00000 -0.61364 1.06285 0.00000
|
|
151 5S 0.00000 0.00000 0.02142 -0.03710 0.00000
|
|
152 6PX 0.00000 -0.31566 0.00414 -0.74029 0.00000
|
|
153 6PY 0.00000 -0.54674 -0.73551 0.00414 0.00000
|
|
154 6PZ -0.72509 0.00000 0.00000 0.00000 -1.06146
|
|
155 7PX 0.00000 0.58172 0.12148 0.61850 0.00000
|
|
156 7PY 0.00000 1.00757 0.75878 0.12148 0.00000
|
|
157 7PZ 1.20630 0.00000 0.00000 0.00000 1.72472
|
|
158 8PX 0.00000 -2.09195 0.92742 -3.23532 0.00000
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|
159 8PY 0.00000 -3.62336 -2.16443 0.92742 0.00000
|
|
160 8PZ -3.44783 0.00000 0.00000 0.00000 -4.26512
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161 9PX 0.00000 -0.45544 0.16965 -0.82794 0.00000
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162 9PY 0.00000 -0.78884 -0.63204 0.16965 0.00000
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163 9PZ -0.80463 0.00000 0.00000 0.00000 -0.99546
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164 10D 0 0.00000 0.00000 0.13375 -0.23167 0.00000
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165 10D+1 -0.48322 0.00000 0.00000 0.00000 -0.53685
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166 10D-1 0.27899 0.00000 0.00000 0.00000 0.33386
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167 10D+2 0.00000 -0.59540 0.18514 0.09053 0.00000
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168 10D-2 0.00000 -0.34375 0.09053 0.08060 0.00000
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169 11D 0 0.00000 0.00000 -0.11915 0.20638 0.00000
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170 11D+1 1.27392 0.00000 0.00000 0.00000 1.36628
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|
171 11D-1 -0.73550 0.00000 0.00000 0.00000 -0.81425
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172 11D+2 0.00000 1.65590 -0.05392 0.48857 0.00000
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173 11D-2 0.00000 0.95603 0.48857 -0.61807 0.00000
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174 12D 0 0.00000 0.00000 0.14040 -0.24318 0.00000
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175 12D+1 1.42139 0.00000 0.00000 0.00000 1.75398
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|
176 12D-1 -0.82064 0.00000 0.00000 0.00000 -0.94736
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177 12D+2 0.00000 1.37706 0.46811 0.83822 0.00000
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178 12D-2 0.00000 0.79504 0.83822 -0.49978 0.00000
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179 13F 0 0.07726 0.00000 0.00000 0.00000 0.09949
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180 13F+1 0.00000 0.06565 0.01915 -0.03672 0.00000
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181 13F-1 0.00000 0.11371 -0.01460 0.01915 0.00000
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182 13F+2 -0.07857 0.00000 0.00000 0.00000 -0.05942
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183 13F-2 0.13608 0.00000 0.00000 0.00000 0.05206
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184 13F+3 0.00000 -0.27883 -0.16183 -0.09344 0.00000
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185 13F-3 0.00000 0.00000 -0.18615 0.32242 0.00000
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186 14F 0 0.65757 0.00000 0.00000 0.00000 0.69923
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187 14F+1 0.00000 0.09038 0.11614 -0.08246 0.00000
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188 14F-1 0.00000 0.15654 0.05164 0.11614 0.00000
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189 14F+2 -0.39388 0.00000 0.00000 0.00000 -0.46818
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190 14F-2 0.68222 0.00000 0.00000 0.00000 0.81475
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191 14F+3 0.00000 -1.01665 -0.25803 -0.14897 0.00000
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|
192 14F-3 0.00000 0.00000 -0.30956 0.53617 0.00000
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193 15G 0 0.00000 0.00000 0.07635 -0.13224 0.00000
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|
194 15G+1 -0.34478 0.00000 0.00000 0.00000 -0.35744
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|
195 15G-1 0.19906 0.00000 0.00000 0.00000 0.21286
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196 15G+2 0.00000 -0.16096 -0.02862 0.03545 0.00000
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197 15G-2 0.00000 -0.09293 0.03545 -0.06956 0.00000
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198 15G+3 0.00000 0.00000 0.00000 0.00000 0.02330
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199 15G-3 -0.35193 0.00000 0.00000 0.00000 -0.33725
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200 15G+4 0.00000 0.43652 0.25908 -0.20153 0.00000
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201 15G-4 0.00000 -0.25202 0.20153 -0.49179 0.00000
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202 4 H 1S 0.00000 0.00000 0.14816 0.25662 0.00000
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|
203 2S 0.00000 0.00000 -0.43639 -0.75585 0.00000
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204 3S 0.00000 0.00000 -2.61701 -4.53279 0.00000
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205 4S 0.00000 0.00000 -0.61364 -1.06285 0.00000
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206 5S 0.00000 0.00000 0.02142 0.03710 0.00000
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207 6PX 0.00000 -0.31566 -0.00414 -0.74029 0.00000
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208 6PY 0.00000 0.54674 -0.73551 -0.00414 0.00000
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209 6PZ -0.72509 0.00000 0.00000 0.00000 1.06146
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210 7PX 0.00000 0.58172 -0.12148 0.61850 0.00000
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211 7PY 0.00000 -1.00757 0.75878 -0.12148 0.00000
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212 7PZ 1.20630 0.00000 0.00000 0.00000 -1.72472
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213 8PX 0.00000 -2.09195 -0.92742 -3.23532 0.00000
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214 8PY 0.00000 3.62336 -2.16443 -0.92742 0.00000
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215 8PZ -3.44783 0.00000 0.00000 0.00000 4.26512
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|
216 9PX 0.00000 -0.45544 -0.16965 -0.82794 0.00000
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217 9PY 0.00000 0.78884 -0.63204 -0.16965 0.00000
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218 9PZ -0.80463 0.00000 0.00000 0.00000 0.99546
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219 10D 0 0.00000 0.00000 0.13375 0.23167 0.00000
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220 10D+1 0.48322 0.00000 0.00000 0.00000 -0.53685
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221 10D-1 0.27899 0.00000 0.00000 0.00000 -0.33386
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222 10D+2 0.00000 0.59540 0.18514 -0.09053 0.00000
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223 10D-2 0.00000 -0.34375 -0.09053 0.08060 0.00000
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224 11D 0 0.00000 0.00000 -0.11915 -0.20638 0.00000
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225 11D+1 -1.27392 0.00000 0.00000 0.00000 1.36628
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226 11D-1 -0.73550 0.00000 0.00000 0.00000 0.81425
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227 11D+2 0.00000 -1.65590 -0.05392 -0.48857 0.00000
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228 11D-2 0.00000 0.95603 -0.48857 -0.61807 0.00000
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229 12D 0 0.00000 0.00000 0.14040 0.24318 0.00000
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230 12D+1 -1.42139 0.00000 0.00000 0.00000 1.75398
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231 12D-1 -0.82064 0.00000 0.00000 0.00000 0.94736
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232 12D+2 0.00000 -1.37706 0.46811 -0.83822 0.00000
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233 12D-2 0.00000 0.79504 -0.83822 -0.49978 0.00000
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234 13F 0 0.07726 0.00000 0.00000 0.00000 -0.09949
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235 13F+1 0.00000 0.06565 -0.01915 -0.03672 0.00000
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236 13F-1 0.00000 -0.11371 -0.01460 -0.01915 0.00000
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237 13F+2 -0.07857 0.00000 0.00000 0.00000 0.05942
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238 13F-2 -0.13608 0.00000 0.00000 0.00000 0.05206
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239 13F+3 0.00000 -0.27883 0.16183 -0.09344 0.00000
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240 13F-3 0.00000 0.00000 -0.18615 -0.32242 0.00000
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241 14F 0 0.65757 0.00000 0.00000 0.00000 -0.69923
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242 14F+1 0.00000 0.09038 -0.11614 -0.08246 0.00000
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243 14F-1 0.00000 -0.15654 0.05164 -0.11614 0.00000
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244 14F+2 -0.39388 0.00000 0.00000 0.00000 0.46818
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245 14F-2 -0.68222 0.00000 0.00000 0.00000 0.81475
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246 14F+3 0.00000 -1.01665 0.25803 -0.14897 0.00000
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247 14F-3 0.00000 0.00000 -0.30956 -0.53617 0.00000
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248 15G 0 0.00000 0.00000 0.07635 0.13224 0.00000
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249 15G+1 0.34478 0.00000 0.00000 0.00000 -0.35744
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250 15G-1 0.19906 0.00000 0.00000 0.00000 -0.21286
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251 15G+2 0.00000 0.16096 -0.02862 -0.03545 0.00000
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252 15G-2 0.00000 -0.09293 -0.03545 -0.06956 0.00000
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253 15G+3 0.00000 0.00000 0.00000 0.00000 0.02330
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254 15G-3 -0.35193 0.00000 0.00000 0.00000 0.33725
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255 15G+4 0.00000 -0.43652 0.25908 0.20153 0.00000
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256 15G-4 0.00000 -0.25202 -0.20153 -0.49179 0.00000
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|
241 242 243 244 245
|
|
(E")--V (E')--V (E')--V (A2")--V (E")--V
|
|
Eigenvalues -- 17.43394 17.93593 17.93593 17.99059 18.24028
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1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
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8 7PY 0.00000 -0.12297 0.00000 0.00000 0.00000
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9 7PZ 0.00000 0.00000 0.00000 -0.41382 0.00000
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10 8PX 0.00000 0.00000 -0.56045 0.00000 0.00000
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11 8PY 0.00000 -0.56045 0.00000 0.00000 0.00000
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12 8PZ 0.00000 0.00000 0.00000 0.07713 0.00000
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13 9PX 0.00000 0.00000 3.37761 0.00000 0.00000
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14 9PY 0.00000 3.37761 0.00000 0.00000 0.00000
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15 9PZ 0.00000 0.00000 0.00000 4.46086 0.00000
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16 10PX 0.00000 0.00000 -0.47218 0.00000 0.00000
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17 10PY 0.00000 -0.47218 0.00000 0.00000 0.00000
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18 10PZ 0.00000 0.00000 0.00000 -0.05942 0.00000
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19 11PX 0.00000 0.00000 0.01661 0.00000 0.00000
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20 11PY 0.00000 0.01661 0.00000 0.00000 0.00000
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21 11PZ 0.00000 0.00000 0.00000 0.15193 0.00000
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22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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24 12D-1 0.53287 0.00000 0.00000 0.00000 -0.96169
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25 12D+2 0.00000 -0.60510 0.00000 0.00000 0.00000
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26 12D-2 0.00000 0.00000 -0.60510 0.00000 0.00000
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27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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29 13D-1 -1.25105 0.00000 0.00000 0.00000 1.86931
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30 13D+2 0.00000 1.62256 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 1.62256 0.00000 0.00000
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32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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34 14D-1 -4.84691 0.00000 0.00000 0.00000 3.03737
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35 14D+2 0.00000 7.55741 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 7.55741 0.00000 0.00000
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37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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39 15D-1 -0.59559 0.00000 0.00000 0.00000 0.07851
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40 15D+2 0.00000 1.49158 0.00000 0.00000 0.00000
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41 15D-2 0.00000 0.00000 1.49158 0.00000 0.00000
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42 16F 0 0.00000 0.00000 0.00000 0.00557 0.00000
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43 16F+1 0.00000 0.00000 -0.01390 0.00000 0.00000
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44 16F-1 0.00000 -0.01390 0.00000 0.00000 0.00000
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45 16F+2 0.02015 0.00000 0.00000 0.00000 -0.09351
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|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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49 17F 0 0.00000 0.00000 0.00000 -2.25980 0.00000
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|
50 17F+1 0.00000 0.00000 -0.46426 0.00000 0.00000
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|
51 17F-1 0.00000 -0.46426 0.00000 0.00000 0.00000
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|
52 17F+2 2.03649 0.00000 0.00000 0.00000 -2.00581
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|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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56 18F 0 0.00000 0.00000 0.00000 -0.43586 0.00000
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57 18F+1 0.00000 0.00000 -0.36490 0.00000 0.00000
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58 18F-1 0.00000 -0.36490 0.00000 0.00000 0.00000
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59 18F+2 1.25686 0.00000 0.00000 0.00000 -0.36157
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60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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65 19G-1 0.39374 0.00000 0.00000 0.00000 -0.83355
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66 19G+2 0.00000 -0.23771 0.00000 0.00000 0.00000
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67 19G-2 0.00000 0.00000 -0.23771 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 19G-3 0.00000 0.00000 0.00000 -0.87296 0.00000
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70 19G+4 0.00000 0.74354 0.00000 0.00000 0.00000
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71 19G-4 0.00000 0.00000 -0.74354 0.00000 0.00000
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72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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74 20G-1 0.81655 0.00000 0.00000 0.00000 -0.83589
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75 20G+2 0.00000 -0.62633 0.00000 0.00000 0.00000
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76 20G-2 0.00000 0.00000 -0.62633 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00000 -1.10306 0.00000
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79 20G+4 0.00000 1.53750 0.00000 0.00000 0.00000
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80 20G-4 0.00000 0.00000 -1.53750 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.54210 0.00000
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82 21H+1 0.00000 0.00000 -0.03422 0.00000 0.00000
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83 21H-1 0.00000 -0.03422 0.00000 0.00000 0.00000
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|
84 21H+2 -0.18961 0.00000 0.00000 0.00000 0.47715
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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88 21H+4 -0.09390 0.00000 0.00000 0.00000 0.60948
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|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 -0.09894 0.00000 0.00000
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91 21H-5 0.00000 0.09894 0.00000 0.00000 0.00000
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|
92 2 H 1S 0.00000 -0.00025 0.00000 0.00000 0.00000
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|
93 2S 0.00000 -0.81586 0.00000 0.00000 0.00000
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|
94 3S 0.00000 3.83887 0.00000 0.00000 0.00000
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|
95 4S 0.00000 1.70601 0.00000 0.00000 0.00000
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|
96 5S 0.00000 -0.03384 0.00000 0.00000 0.00000
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97 6PX 0.00000 0.00000 -0.89703 0.00000 0.00000
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|
98 6PY 0.00000 0.16143 0.00000 0.00000 0.00000
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|
99 6PZ 1.22567 0.00000 0.00000 0.80974 0.90668
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|
100 7PX 0.00000 0.00000 1.83346 0.00000 0.00000
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|
101 7PY 0.00000 0.20929 0.00000 0.00000 0.00000
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|
102 7PZ -1.99153 0.00000 0.00000 -0.93975 -1.02236
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|
103 8PX 0.00000 0.00000 -5.90099 0.00000 0.00000
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|
104 8PY 0.00000 -1.99798 0.00000 0.00000 0.00000
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105 8PZ 4.92493 0.00000 0.00000 -1.50977 -2.41545
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|
106 9PX 0.00000 0.00000 -1.74085 0.00000 0.00000
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|
107 9PY 0.00000 -0.93786 0.00000 0.00000 0.00000
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|
108 9PZ 1.14946 0.00000 0.00000 -0.29986 -0.43945
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109 10D 0 0.00000 0.25147 0.00000 0.00000 0.00000
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|
110 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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111 10D-1 0.72961 0.00000 0.00000 -0.39176 -0.52155
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112 10D+2 0.00000 0.08839 0.00000 0.00000 0.00000
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|
113 10D-2 0.00000 0.00000 -1.01698 0.00000 0.00000
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114 11D 0 0.00000 -0.61091 0.00000 0.00000 0.00000
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115 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
116 11D-1 -1.83639 0.00000 0.00000 1.50940 2.18904
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117 11D+2 0.00000 -0.11127 0.00000 0.00000 0.00000
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|
118 11D-2 0.00000 0.00000 2.35359 0.00000 0.00000
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119 12D 0 0.00000 -0.08977 0.00000 0.00000 0.00000
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120 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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121 12D-1 -2.30094 0.00000 0.00000 0.53174 0.89758
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122 12D+2 0.00000 -0.54205 0.00000 0.00000 0.00000
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|
123 12D-2 0.00000 0.00000 2.96556 0.00000 0.00000
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124 13F 0 -0.11488 0.00000 0.00000 0.30594 0.41377
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125 13F+1 0.00000 0.00000 0.03622 0.00000 0.00000
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|
126 13F-1 0.00000 0.12868 0.00000 0.00000 0.00000
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|
127 13F+2 -0.08637 0.00000 0.00000 0.34063 0.58640
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128 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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129 13F+3 0.00000 0.00000 0.13676 0.00000 0.00000
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130 13F-3 0.00000 -0.13855 0.00000 0.00000 0.00000
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131 14F 0 -0.80740 0.00000 0.00000 0.24544 0.49020
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132 14F+1 0.00000 0.00000 0.45033 0.00000 0.00000
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133 14F-1 0.00000 0.16408 0.00000 0.00000 0.00000
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134 14F+2 -1.08505 0.00000 0.00000 0.40639 0.61085
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135 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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136 14F+3 0.00000 0.00000 1.57948 0.00000 0.00000
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137 14F-3 0.00000 0.03992 0.00000 0.00000 0.00000
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138 15G 0 0.00000 0.07408 0.00000 0.00000 0.00000
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139 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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140 15G-1 0.48034 0.00000 0.00000 -0.29446 -0.47860
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141 15G+2 0.00000 0.08657 0.00000 0.00000 0.00000
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142 15G-2 0.00000 0.00000 -0.29325 0.00000 0.00000
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143 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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144 15G-3 0.38942 0.00000 0.00000 -0.26217 -0.48881
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145 15G+4 0.00000 -0.19463 0.00000 0.00000 0.00000
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146 15G-4 0.00000 0.00000 -0.63626 0.00000 0.00000
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147 3 H 1S 0.00000 0.00013 -0.00022 0.00000 0.00000
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148 2S 0.00000 0.40793 -0.70656 0.00000 0.00000
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149 3S 0.00000 -1.91943 3.32456 0.00000 0.00000
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150 4S 0.00000 -0.85300 1.47745 0.00000 0.00000
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151 5S 0.00000 0.01692 -0.02930 0.00000 0.00000
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152 6PX 0.00000 -0.45833 -0.10319 0.00000 0.00000
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153 6PY 0.00000 -0.63242 -0.45833 0.00000 0.00000
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154 6PZ -0.61283 0.00000 0.00000 0.80974 -0.45334
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155 7PX 0.00000 0.70329 0.61533 0.00000 0.00000
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156 7PY 0.00000 1.42742 0.70329 0.00000 0.00000
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157 7PZ 0.99577 0.00000 0.00000 -0.93975 0.51118
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158 8PX 0.00000 -1.69005 -2.97373 0.00000 0.00000
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159 8PY 0.00000 -4.92523 -1.69005 0.00000 0.00000
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160 8PZ -2.46247 0.00000 0.00000 -1.50977 1.20772
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161 9PX 0.00000 -0.34770 -1.13861 0.00000 0.00000
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162 9PY 0.00000 -1.54010 -0.34770 0.00000 0.00000
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163 9PZ -0.57473 0.00000 0.00000 -0.29986 0.21973
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164 10D 0 0.00000 -0.12574 0.21778 0.00000 0.00000
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|
165 10D+1 -0.33386 0.00000 0.00000 -0.33927 0.23290
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|
166 10D-1 0.15135 0.00000 0.00000 0.19588 -0.11815
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167 10D+2 0.00000 -0.74064 -0.47864 0.00000 0.00000
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168 10D-2 0.00000 -0.47864 -0.18795 0.00000 0.00000
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169 11D 0 0.00000 0.30545 -0.52906 0.00000 0.00000
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170 11D+1 0.81425 0.00000 0.00000 1.30718 -0.98746
|
|
171 11D-1 -0.42606 0.00000 0.00000 -0.75470 0.47871
|
|
172 11D+2 0.00000 1.73737 1.06731 0.00000 0.00000
|
|
173 11D-2 0.00000 1.06731 0.50495 0.00000 0.00000
|
|
174 12D 0 0.00000 0.04488 -0.07774 0.00000 0.00000
|
|
175 12D+1 0.94736 0.00000 0.00000 0.46050 -0.41824
|
|
176 12D-1 -0.66006 0.00000 0.00000 -0.26587 0.17317
|
|
177 12D+2 0.00000 2.08866 1.51884 0.00000 0.00000
|
|
178 12D-2 0.00000 1.51884 0.33485 0.00000 0.00000
|
|
179 13F 0 0.05744 0.00000 0.00000 0.30594 -0.20689
|
|
180 13F+1 0.00000 -0.04003 0.10556 0.00000 0.00000
|
|
181 13F-1 0.00000 0.05934 -0.04003 0.00000 0.00000
|
|
182 13F+2 0.01655 0.00000 0.00000 -0.17031 0.19530
|
|
183 13F-2 0.05942 0.00000 0.00000 0.29499 -0.22580
|
|
184 13F+3 0.00000 -0.11844 -0.06838 0.00000 0.00000
|
|
185 13F-3 0.00000 0.06927 -0.11999 0.00000 0.00000
|
|
186 14F 0 0.40370 0.00000 0.00000 0.24544 -0.24510
|
|
187 14F+1 0.00000 0.12395 0.23565 0.00000 0.00000
|
|
188 14F-1 0.00000 0.37877 0.12395 0.00000 0.00000
|
|
189 14F+2 -0.27415 0.00000 0.00000 -0.20320 0.21172
|
|
190 14F-2 0.46818 0.00000 0.00000 0.35195 -0.23044
|
|
191 14F+3 0.00000 -1.36787 -0.78974 0.00000 0.00000
|
|
192 14F-3 0.00000 -0.01996 0.03457 0.00000 0.00000
|
|
193 15G 0 0.00000 -0.03704 0.06415 0.00000 0.00000
|
|
194 15G+1 -0.21286 0.00000 0.00000 -0.25501 0.21169
|
|
195 15G-1 0.11166 0.00000 0.00000 0.14723 -0.11195
|
|
196 15G+2 0.00000 -0.19830 -0.16447 0.00000 0.00000
|
|
197 15G-2 0.00000 -0.16447 -0.00838 0.00000 0.00000
|
|
198 15G+3 -0.04035 0.00000 0.00000 0.00000 -0.10420
|
|
199 15G-3 -0.19471 0.00000 0.00000 -0.26217 0.24440
|
|
200 15G+4 0.00000 0.42854 0.35979 0.00000 0.00000
|
|
201 15G-4 0.00000 -0.35979 -0.01309 0.00000 0.00000
|
|
202 4 H 1S 0.00000 0.00013 0.00022 0.00000 0.00000
|
|
203 2S 0.00000 0.40793 0.70656 0.00000 0.00000
|
|
204 3S 0.00000 -1.91943 -3.32456 0.00000 0.00000
|
|
205 4S 0.00000 -0.85300 -1.47745 0.00000 0.00000
|
|
206 5S 0.00000 0.01692 0.02930 0.00000 0.00000
|
|
207 6PX 0.00000 0.45833 -0.10319 0.00000 0.00000
|
|
208 6PY 0.00000 -0.63242 0.45833 0.00000 0.00000
|
|
209 6PZ -0.61283 0.00000 0.00000 0.80974 -0.45334
|
|
210 7PX 0.00000 -0.70329 0.61533 0.00000 0.00000
|
|
211 7PY 0.00000 1.42742 -0.70329 0.00000 0.00000
|
|
212 7PZ 0.99577 0.00000 0.00000 -0.93975 0.51118
|
|
213 8PX 0.00000 1.69005 -2.97373 0.00000 0.00000
|
|
214 8PY 0.00000 -4.92523 1.69005 0.00000 0.00000
|
|
215 8PZ -2.46247 0.00000 0.00000 -1.50977 1.20772
|
|
216 9PX 0.00000 0.34770 -1.13861 0.00000 0.00000
|
|
217 9PY 0.00000 -1.54010 0.34770 0.00000 0.00000
|
|
218 9PZ -0.57473 0.00000 0.00000 -0.29986 0.21973
|
|
219 10D 0 0.00000 -0.12574 -0.21778 0.00000 0.00000
|
|
220 10D+1 0.33386 0.00000 0.00000 0.33927 -0.23290
|
|
221 10D-1 0.15135 0.00000 0.00000 0.19588 -0.11815
|
|
222 10D+2 0.00000 -0.74064 0.47864 0.00000 0.00000
|
|
223 10D-2 0.00000 0.47864 -0.18795 0.00000 0.00000
|
|
224 11D 0 0.00000 0.30545 0.52906 0.00000 0.00000
|
|
225 11D+1 -0.81425 0.00000 0.00000 -1.30718 0.98746
|
|
226 11D-1 -0.42606 0.00000 0.00000 -0.75470 0.47871
|
|
227 11D+2 0.00000 1.73737 -1.06731 0.00000 0.00000
|
|
228 11D-2 0.00000 -1.06731 0.50495 0.00000 0.00000
|
|
229 12D 0 0.00000 0.04488 0.07774 0.00000 0.00000
|
|
230 12D+1 -0.94736 0.00000 0.00000 -0.46050 0.41824
|
|
231 12D-1 -0.66006 0.00000 0.00000 -0.26587 0.17317
|
|
232 12D+2 0.00000 2.08866 -1.51884 0.00000 0.00000
|
|
233 12D-2 0.00000 -1.51884 0.33485 0.00000 0.00000
|
|
234 13F 0 0.05744 0.00000 0.00000 0.30594 -0.20689
|
|
235 13F+1 0.00000 0.04003 0.10556 0.00000 0.00000
|
|
236 13F-1 0.00000 0.05934 0.04003 0.00000 0.00000
|
|
237 13F+2 0.01655 0.00000 0.00000 -0.17031 0.19530
|
|
238 13F-2 -0.05942 0.00000 0.00000 -0.29499 0.22580
|
|
239 13F+3 0.00000 0.11844 -0.06838 0.00000 0.00000
|
|
240 13F-3 0.00000 0.06927 0.11999 0.00000 0.00000
|
|
241 14F 0 0.40370 0.00000 0.00000 0.24544 -0.24510
|
|
242 14F+1 0.00000 -0.12395 0.23565 0.00000 0.00000
|
|
243 14F-1 0.00000 0.37877 -0.12395 0.00000 0.00000
|
|
244 14F+2 -0.27415 0.00000 0.00000 -0.20320 0.21172
|
|
245 14F-2 -0.46818 0.00000 0.00000 -0.35195 0.23044
|
|
246 14F+3 0.00000 1.36787 -0.78974 0.00000 0.00000
|
|
247 14F-3 0.00000 -0.01996 -0.03457 0.00000 0.00000
|
|
248 15G 0 0.00000 -0.03704 -0.06415 0.00000 0.00000
|
|
249 15G+1 0.21286 0.00000 0.00000 0.25501 -0.21169
|
|
250 15G-1 0.11166 0.00000 0.00000 0.14723 -0.11195
|
|
251 15G+2 0.00000 -0.19830 0.16447 0.00000 0.00000
|
|
252 15G-2 0.00000 0.16447 -0.00838 0.00000 0.00000
|
|
253 15G+3 0.04035 0.00000 0.00000 0.00000 0.10420
|
|
254 15G-3 -0.19471 0.00000 0.00000 -0.26217 0.24440
|
|
255 15G+4 0.00000 0.42854 -0.35979 0.00000 0.00000
|
|
256 15G-4 0.00000 0.35979 -0.01309 0.00000 0.00000
|
|
246 247 248 249 250
|
|
(E")--V (A2')--V (E')--V (E')--V (A1')--V
|
|
Eigenvalues -- 18.24028 18.52082 18.66109 18.66109 18.94419
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.15435
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|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.77984
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|
3 3S 0.00000 0.00000 0.00000 0.00000 -8.32469
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 26.74273
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 25.53419
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 5.17163
|
|
7 7PX 0.00000 0.00000 -1.20060 0.00000 0.00000
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|
8 7PY 0.00000 0.00000 0.00000 1.20060 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
10 8PX 0.00000 0.00000 4.48276 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 -4.48276 0.00000
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|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 7.88425 0.00000 0.00000
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|
14 9PY 0.00000 0.00000 0.00000 -7.88425 0.00000
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|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 3.55270 0.00000 0.00000
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|
17 10PY 0.00000 0.00000 0.00000 -3.55270 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.47584 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 -0.47584 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.51109
|
|
23 12D+1 -0.96169 0.00000 0.00000 0.00000 0.00000
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|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.42031 0.00000
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|
26 12D-2 0.00000 0.00000 -0.42031 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 -3.94303
|
|
28 13D+1 1.86931 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 1.23184 0.00000
|
|
31 13D-2 0.00000 0.00000 -1.23184 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 -3.49770
|
|
33 14D+1 3.03737 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 -0.16208 0.00000
|
|
36 14D-2 0.00000 0.00000 0.16208 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 -1.10978
|
|
38 15D+1 0.07851 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.83222 0.00000
|
|
41 15D-2 0.00000 0.00000 -0.83222 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 -0.55666 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.55666 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 -0.09351 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 -0.23839 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 -1.70002
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 -0.43523 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.43523 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 -2.00581 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 4.39127 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 -0.59780
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 -0.23773 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.23773 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 -0.36157 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 -0.61478 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 -0.34247
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.15217
|
|
64 19G+1 -0.83355 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.14455 0.00000
|
|
67 19G-2 0.00000 0.00000 -0.14455 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 -0.70258 0.00000
|
|
71 19G-4 0.00000 0.00000 -0.70258 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 -0.27329
|
|
73 20G+1 -0.83589 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.42875 0.00000
|
|
76 20G-2 0.00000 0.00000 -0.42875 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 -0.26858 0.00000
|
|
80 20G-4 0.00000 0.00000 -0.26858 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 -0.00540 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00540 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.47715 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 -0.56116 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 -0.31811
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 -0.60948 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.88569 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.88569 0.00000
|
|
92 2 H 1S 0.00000 0.00000 0.00000 0.13043 -0.29108
|
|
93 2S 0.00000 0.00000 0.00000 -2.85016 4.06416
|
|
94 3S 0.00000 0.00000 0.00000 9.00552 -14.03279
|
|
95 4S 0.00000 0.00000 0.00000 4.41004 -5.62454
|
|
96 5S 0.00000 0.00000 0.00000 0.33476 -0.31759
|
|
97 6PX 0.00000 -0.94721 0.59320 0.00000 0.00000
|
|
98 6PY 0.00000 0.00000 0.00000 0.38435 0.12053
|
|
99 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 7PX 0.00000 1.20583 -0.82757 0.00000 0.00000
|
|
101 7PY 0.00000 0.00000 0.00000 0.83897 -1.83644
|
|
102 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8PX 0.00000 1.06106 -1.20344 0.00000 0.00000
|
|
104 8PY 0.00000 0.00000 0.00000 -6.09714 9.91970
|
|
105 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9PX 0.00000 -0.09270 -0.35063 0.00000 0.00000
|
|
107 9PY 0.00000 0.00000 0.00000 -2.75006 3.87808
|
|
108 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10D 0 0.00000 0.00000 0.00000 0.45900 -0.61252
|
|
110 10D+1 0.01632 0.00000 0.00000 0.00000 0.00000
|
|
111 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10D+2 0.00000 0.00000 0.00000 0.82718 -0.96091
|
|
113 10D-2 0.00000 0.54105 -0.07350 0.00000 0.00000
|
|
114 11D 0 0.00000 0.00000 0.00000 -1.22413 1.64965
|
|
115 11D+1 -0.09140 0.00000 0.00000 0.00000 0.00000
|
|
116 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 11D+2 0.00000 0.00000 0.00000 -1.95761 2.76271
|
|
118 11D-2 0.00000 -1.87363 1.12469 0.00000 0.00000
|
|
119 12D 0 0.00000 0.00000 0.00000 -0.93300 1.56160
|
|
120 12D+1 -0.06830 0.00000 0.00000 0.00000 0.00000
|
|
121 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 12D+2 0.00000 0.00000 0.00000 -1.61063 2.59518
|
|
123 12D-2 0.00000 -0.34237 0.50775 0.00000 0.00000
|
|
124 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 13F+1 0.00000 -0.11683 0.09023 0.00000 0.00000
|
|
126 13F-1 0.00000 0.00000 0.00000 0.30610 -0.26366
|
|
127 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 13F-2 0.06493 0.00000 0.00000 0.00000 0.00000
|
|
129 13F+3 0.00000 -0.34576 0.53682 0.00000 0.00000
|
|
130 13F-3 0.00000 0.00000 0.00000 0.22881 -0.38818
|
|
131 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 14F+1 0.00000 -0.21993 0.10667 0.00000 0.00000
|
|
133 14F-1 0.00000 0.00000 0.00000 0.61643 -0.93019
|
|
134 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 14F-2 0.07867 0.00000 0.00000 0.00000 0.00000
|
|
136 14F+3 0.00000 -0.68017 0.29960 0.00000 0.00000
|
|
137 14F-3 0.00000 0.00000 0.00000 0.73269 -1.07800
|
|
138 15G 0 0.00000 0.00000 0.00000 0.23433 -0.22222
|
|
139 15G+1 0.01027 0.00000 0.00000 0.00000 0.00000
|
|
140 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 15G+2 0.00000 0.00000 0.00000 0.31830 -0.30725
|
|
142 15G-2 0.00000 0.20924 -0.07418 0.00000 0.00000
|
|
143 15G+3 0.12032 0.00000 0.00000 0.00000 0.00000
|
|
144 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 15G+4 0.00000 0.00000 0.00000 0.33216 -0.37811
|
|
146 15G-4 0.00000 0.26024 -0.39900 0.00000 0.00000
|
|
147 3 H 1S 0.00000 0.00000 -0.11295 -0.06521 -0.29108
|
|
148 2S 0.00000 0.00000 2.46832 1.42508 4.06416
|
|
149 3S 0.00000 0.00000 -7.79901 -4.50276 -14.03279
|
|
150 4S 0.00000 0.00000 -3.81921 -2.20502 -5.62454
|
|
151 5S 0.00000 0.00000 -0.28991 -0.16738 -0.31759
|
|
152 6PX 0.00000 0.47360 -0.13996 -0.42329 0.10438
|
|
153 6PY 0.00000 0.82031 0.42329 -0.34881 -0.06026
|
|
154 6PZ 0.78521 0.00000 0.00000 0.00000 0.00000
|
|
155 7PX 0.00000 -0.60291 -0.83612 -0.00494 -1.59040
|
|
156 7PY 0.00000 -1.04428 0.00494 0.83042 0.91822
|
|
157 7PZ -0.88539 0.00000 0.00000 0.00000 0.00000
|
|
158 8PX 0.00000 -0.53053 4.27200 3.16124 8.59071
|
|
159 8PY 0.00000 -0.91891 -3.16124 -0.62171 -4.95985
|
|
160 8PZ -2.09184 0.00000 0.00000 0.00000 0.00000
|
|
161 9PX 0.00000 0.04635 1.97489 1.34264 3.35852
|
|
162 9PY 0.00000 0.08028 -1.34264 -0.42454 -1.93904
|
|
163 9PZ -0.38058 0.00000 0.00000 0.00000 0.00000
|
|
164 10D 0 0.00000 0.00000 -0.39751 -0.22950 -0.61252
|
|
165 10D+1 -0.38708 0.00000 0.00000 0.00000 0.00000
|
|
166 10D-1 0.23290 0.00000 0.00000 0.00000 0.00000
|
|
167 10D+2 0.00000 -0.46856 0.32635 0.26192 0.48045
|
|
168 10D-2 0.00000 -0.27052 -0.63876 -0.32635 -0.83217
|
|
169 11D 0 0.00000 0.00000 1.06013 0.61207 1.64965
|
|
170 11D+1 1.61893 0.00000 0.00000 0.00000 0.00000
|
|
171 11D-1 -0.98746 0.00000 0.00000 0.00000 0.00000
|
|
172 11D+2 0.00000 1.62261 -0.36067 -1.33292 -1.38135
|
|
173 11D-2 0.00000 0.93682 1.74938 0.36067 2.39258
|
|
174 12D 0 0.00000 0.00000 0.80800 0.46650 1.56160
|
|
175 12D+1 0.65611 0.00000 0.00000 0.00000 0.00000
|
|
176 12D-1 -0.41824 0.00000 0.00000 0.00000 0.00000
|
|
177 12D+2 0.00000 0.29650 -0.47756 -0.78347 -1.29759
|
|
178 12D-2 0.00000 0.17119 1.33491 0.47756 2.24749
|
|
179 13F 0 0.35834 0.00000 0.00000 0.00000 0.00000
|
|
180 13F+1 0.00000 0.05841 -0.20702 -0.17161 -0.22834
|
|
181 13F-1 0.00000 0.10118 0.17161 0.00885 0.13183
|
|
182 13F+2 -0.22580 0.00000 0.00000 0.00000 0.00000
|
|
183 13F-2 0.45603 0.00000 0.00000 0.00000 0.00000
|
|
184 13F+3 0.00000 -0.34576 -0.26841 0.46490 0.00000
|
|
185 13F-3 0.00000 0.00000 -0.19815 -0.11440 -0.38818
|
|
186 14F 0 0.42452 0.00000 0.00000 0.00000 0.00000
|
|
187 14F+1 0.00000 0.10996 -0.43566 -0.31311 -0.80556
|
|
188 14F-1 0.00000 0.19046 0.31311 0.07411 0.46509
|
|
189 14F+2 -0.23044 0.00000 0.00000 0.00000 0.00000
|
|
190 14F-2 0.47781 0.00000 0.00000 0.00000 0.00000
|
|
191 14F+3 0.00000 -0.68017 -0.14980 0.25946 0.00000
|
|
192 14F-3 0.00000 0.00000 -0.63452 -0.36634 -1.07800
|
|
193 15G 0 0.00000 0.00000 -0.20294 -0.11717 -0.22222
|
|
194 15G+1 -0.35638 0.00000 0.00000 0.00000 0.00000
|
|
195 15G-1 0.21169 0.00000 0.00000 0.00000 0.00000
|
|
196 15G+2 0.00000 -0.18121 0.10571 0.13521 0.15363
|
|
197 15G-2 0.00000 -0.10462 -0.25727 -0.10571 -0.26609
|
|
198 15G+3 -0.06016 0.00000 0.00000 0.00000 0.00000
|
|
199 15G-3 -0.42332 0.00000 0.00000 0.00000 0.00000
|
|
200 15G+4 0.00000 0.22537 0.31660 -0.21621 0.18905
|
|
201 15G-4 0.00000 -0.13012 0.14937 0.31660 0.32745
|
|
202 4 H 1S 0.00000 0.00000 0.11295 -0.06521 -0.29108
|
|
203 2S 0.00000 0.00000 -2.46832 1.42508 4.06416
|
|
204 3S 0.00000 0.00000 7.79901 -4.50276 -14.03279
|
|
205 4S 0.00000 0.00000 3.81921 -2.20502 -5.62454
|
|
206 5S 0.00000 0.00000 0.28991 -0.16738 -0.31759
|
|
207 6PX 0.00000 0.47360 -0.13996 0.42329 -0.10438
|
|
208 6PY 0.00000 -0.82031 -0.42329 -0.34881 -0.06026
|
|
209 6PZ -0.78521 0.00000 0.00000 0.00000 0.00000
|
|
210 7PX 0.00000 -0.60291 -0.83612 0.00494 1.59040
|
|
211 7PY 0.00000 1.04428 -0.00494 0.83042 0.91822
|
|
212 7PZ 0.88539 0.00000 0.00000 0.00000 0.00000
|
|
213 8PX 0.00000 -0.53053 4.27200 -3.16124 -8.59071
|
|
214 8PY 0.00000 0.91891 3.16124 -0.62171 -4.95985
|
|
215 8PZ 2.09184 0.00000 0.00000 0.00000 0.00000
|
|
216 9PX 0.00000 0.04635 1.97489 -1.34264 -3.35852
|
|
217 9PY 0.00000 -0.08028 1.34264 -0.42454 -1.93904
|
|
218 9PZ 0.38058 0.00000 0.00000 0.00000 0.00000
|
|
219 10D 0 0.00000 0.00000 0.39751 -0.22950 -0.61252
|
|
220 10D+1 -0.38708 0.00000 0.00000 0.00000 0.00000
|
|
221 10D-1 -0.23290 0.00000 0.00000 0.00000 0.00000
|
|
222 10D+2 0.00000 0.46856 -0.32635 0.26192 0.48045
|
|
223 10D-2 0.00000 -0.27052 -0.63876 0.32635 0.83217
|
|
224 11D 0 0.00000 0.00000 -1.06013 0.61207 1.64965
|
|
225 11D+1 1.61893 0.00000 0.00000 0.00000 0.00000
|
|
226 11D-1 0.98746 0.00000 0.00000 0.00000 0.00000
|
|
227 11D+2 0.00000 -1.62261 0.36067 -1.33292 -1.38135
|
|
228 11D-2 0.00000 0.93682 1.74938 -0.36067 -2.39258
|
|
229 12D 0 0.00000 0.00000 -0.80800 0.46650 1.56160
|
|
230 12D+1 0.65611 0.00000 0.00000 0.00000 0.00000
|
|
231 12D-1 0.41824 0.00000 0.00000 0.00000 0.00000
|
|
232 12D+2 0.00000 -0.29650 0.47756 -0.78347 -1.29759
|
|
233 12D-2 0.00000 0.17119 1.33491 -0.47756 -2.24749
|
|
234 13F 0 -0.35834 0.00000 0.00000 0.00000 0.00000
|
|
235 13F+1 0.00000 0.05841 -0.20702 0.17161 0.22834
|
|
236 13F-1 0.00000 -0.10118 -0.17161 0.00885 0.13183
|
|
237 13F+2 0.22580 0.00000 0.00000 0.00000 0.00000
|
|
238 13F-2 0.45603 0.00000 0.00000 0.00000 0.00000
|
|
239 13F+3 0.00000 -0.34576 -0.26841 -0.46490 0.00000
|
|
240 13F-3 0.00000 0.00000 0.19815 -0.11440 -0.38818
|
|
241 14F 0 -0.42452 0.00000 0.00000 0.00000 0.00000
|
|
242 14F+1 0.00000 0.10996 -0.43566 0.31311 0.80556
|
|
243 14F-1 0.00000 -0.19046 -0.31311 0.07411 0.46509
|
|
244 14F+2 0.23044 0.00000 0.00000 0.00000 0.00000
|
|
245 14F-2 0.47781 0.00000 0.00000 0.00000 0.00000
|
|
246 14F+3 0.00000 -0.68017 -0.14980 -0.25946 0.00000
|
|
247 14F-3 0.00000 0.00000 0.63452 -0.36634 -1.07800
|
|
248 15G 0 0.00000 0.00000 0.20294 -0.11717 -0.22222
|
|
249 15G+1 -0.35638 0.00000 0.00000 0.00000 0.00000
|
|
250 15G-1 -0.21169 0.00000 0.00000 0.00000 0.00000
|
|
251 15G+2 0.00000 0.18121 -0.10571 0.13521 0.15363
|
|
252 15G-2 0.00000 -0.10462 -0.25727 0.10571 0.26609
|
|
253 15G+3 -0.06016 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-3 0.42332 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+4 0.00000 -0.22537 -0.31660 -0.21621 0.18905
|
|
256 15G-4 0.00000 -0.13012 0.14937 -0.31660 -0.32745
|
|
251 252 253 254 255
|
|
(E')--V (E')--V (A1')--V (E')--V (E')--V
|
|
Eigenvalues -- 19.41221 19.41221 20.64734 21.16387 21.16387
|
|
1 1 C 1S 0.00000 0.00000 0.11004 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.38610 0.00000 0.00000
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|
3 3S 0.00000 0.00000 -2.74855 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.98196 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 5.45514 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.39731 0.00000 0.00000
|
|
7 7PX 0.00000 1.05716 0.00000 -0.15257 0.00000
|
|
8 7PY 1.05716 0.00000 0.00000 0.00000 -0.15257
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 -5.84837 0.00000 -2.54987 0.00000
|
|
11 8PY -5.84837 0.00000 0.00000 0.00000 -2.54987
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.30283 0.00000 6.30724 0.00000
|
|
14 9PY 0.30283 0.00000 0.00000 0.00000 6.30724
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 -1.83633 0.00000 3.01469 0.00000
|
|
17 10PY -1.83633 0.00000 0.00000 0.00000 3.01469
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.05914 0.00000 -0.19981 0.00000
|
|
20 11PY 0.05914 0.00000 0.00000 0.00000 -0.19981
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.61042 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 -0.96137 0.00000 0.00000 0.00000 0.83390
|
|
26 12D-2 0.00000 -0.96137 0.00000 0.83390 0.00000
|
|
27 13D 0 0.00000 0.00000 -1.20130 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 3.80941 0.00000 0.00000 0.00000 -0.91839
|
|
31 13D-2 0.00000 3.80941 0.00000 -0.91839 0.00000
|
|
32 14D 0 0.00000 0.00000 -2.15030 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 3.99140 0.00000 0.00000 0.00000 -3.37292
|
|
36 14D-2 0.00000 3.99140 0.00000 -3.37292 0.00000
|
|
37 15D 0 0.00000 0.00000 -0.40351 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.25971 0.00000 0.00000 0.00000 -1.15899
|
|
41 15D-2 0.00000 0.25971 0.00000 -1.15899 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.75632 0.00000 0.07892 0.00000
|
|
44 16F-1 0.75632 0.00000 0.00000 0.00000 0.07892
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 -0.28575 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 -1.03727 0.00000 -1.59537 0.00000
|
|
51 17F-1 -1.03727 0.00000 0.00000 0.00000 -1.59537
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 -2.31595 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 -0.19531 0.00000 -0.85241 0.00000
|
|
58 18F-1 -0.19531 0.00000 0.00000 0.00000 -0.85241
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 -0.83238 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.47958 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 -0.41210 0.00000 0.00000 0.00000 0.53118
|
|
67 19G-2 0.00000 -0.41210 0.00000 0.53118 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.38100 0.00000 0.00000 0.00000 0.49615
|
|
71 19G-4 0.00000 -0.38100 0.00000 -0.49615 0.00000
|
|
72 20G 0 0.00000 0.00000 0.48208 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 -0.19739 0.00000 0.00000 0.00000 0.63697
|
|
76 20G-2 0.00000 -0.19739 0.00000 0.63697 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 2.44855 0.00000 0.00000 0.00000 1.80421
|
|
80 20G-4 0.00000 -2.44855 0.00000 -1.80421 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.22442 0.00000 0.28887 0.00000
|
|
83 21H-1 0.22442 0.00000 0.00000 0.00000 0.28887
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.48791 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.92874 0.00000 -1.00562 0.00000
|
|
91 21H-5 -0.92874 0.00000 0.00000 0.00000 1.00562
|
|
92 2 H 1S 0.33695 0.00000 0.78140 0.00000 1.28866
|
|
93 2S -3.48035 0.00000 -2.31834 0.00000 -5.27986
|
|
94 3S 7.45471 0.00000 -1.78734 0.00000 -1.99418
|
|
95 4S 2.60230 0.00000 -0.14534 0.00000 -1.22538
|
|
96 5S -0.04914 0.00000 -0.05284 0.00000 0.24044
|
|
97 6PX 0.00000 0.85616 0.00000 -0.05025 0.00000
|
|
98 6PY -0.14037 0.00000 -1.07610 0.00000 -1.42040
|
|
99 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 7PX 0.00000 -1.29179 0.00000 0.20015 0.00000
|
|
101 7PY 1.37662 0.00000 2.34096 0.00000 4.01785
|
|
102 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8PX 0.00000 -2.96358 0.00000 -0.78761 0.00000
|
|
104 8PY -5.77718 0.00000 0.07859 0.00000 -1.03253
|
|
105 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9PX 0.00000 -0.24612 0.00000 0.10462 0.00000
|
|
107 9PY -2.01217 0.00000 -0.02392 0.00000 -0.25180
|
|
108 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10D 0 0.44394 0.00000 0.12718 0.00000 0.43505
|
|
110 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10D+2 0.54891 0.00000 0.20508 0.00000 0.57421
|
|
113 10D-2 0.00000 -0.31152 0.00000 -0.21863 0.00000
|
|
114 11D 0 -1.23355 0.00000 0.32870 0.00000 -0.18605
|
|
115 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 11D+2 -1.88362 0.00000 0.51103 0.00000 0.38122
|
|
118 11D-2 0.00000 2.20032 0.00000 0.19034 0.00000
|
|
119 12D 0 -1.04952 0.00000 -0.23959 0.00000 -0.73938
|
|
120 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 12D+2 -1.45460 0.00000 -0.40082 0.00000 -1.03294
|
|
123 12D-2 0.00000 0.90282 0.00000 0.24062 0.00000
|
|
124 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 13F+1 0.00000 0.15428 0.00000 -0.01155 0.00000
|
|
126 13F-1 0.20058 0.00000 -0.24576 0.00000 -0.20528
|
|
127 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 13F+3 0.00000 0.62965 0.00000 -0.17311 0.00000
|
|
130 13F-3 0.53746 0.00000 -0.24466 0.00000 -0.46052
|
|
131 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 14F+1 0.00000 0.03925 0.00000 -0.02692 0.00000
|
|
133 14F-1 0.73140 0.00000 0.06572 0.00000 0.50397
|
|
134 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 14F+3 0.00000 0.61843 0.00000 0.10560 0.00000
|
|
137 14F-3 0.68496 0.00000 0.08297 0.00000 0.23822
|
|
138 15G 0 0.14290 0.00000 -0.05608 0.00000 0.02871
|
|
139 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 15G+2 0.28456 0.00000 -0.10377 0.00000 0.02980
|
|
142 15G-2 0.00000 -0.03048 0.00000 0.01684 0.00000
|
|
143 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 15G+4 0.49192 0.00000 -0.06463 0.00000 -0.21464
|
|
146 15G-4 0.00000 -0.45047 0.00000 0.09279 0.00000
|
|
147 3 H 1S -0.16848 0.29181 0.78140 1.11601 -0.64433
|
|
148 2S 1.74017 -3.01407 -2.31834 -4.57249 2.63993
|
|
149 3S -3.72735 6.45597 -1.78734 -1.72701 0.99709
|
|
150 4S -1.30115 2.25366 -0.14534 -1.06121 0.61269
|
|
151 5S 0.02457 -0.04255 -0.05284 0.20823 -0.12022
|
|
152 6PX 0.43151 0.10876 -0.93193 -1.07786 0.59329
|
|
153 6PY 0.60703 0.43151 0.53805 0.59329 -0.39279
|
|
154 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
155 7PX -1.15546 0.70952 2.02733 3.06342 -1.65311
|
|
156 7PY -0.62469 -1.15546 -1.17048 -1.65311 1.15458
|
|
157 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
158 8PX 1.21833 -5.07378 0.06806 -0.97130 0.10605
|
|
159 8PY -3.66698 1.21833 -0.03929 0.10605 -0.84884
|
|
160 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 9PX 0.76472 -1.57066 -0.02071 -0.16270 0.15434
|
|
162 9PY -0.68763 0.76472 0.01196 0.15434 0.01552
|
|
163 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 10D 0 -0.22197 0.38447 0.12718 0.37677 -0.21753
|
|
165 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
167 10D+2 -0.09641 -0.37258 -0.10254 -0.34331 -0.02042
|
|
168 10D-2 -0.37258 0.33380 0.17760 0.37600 -0.34331
|
|
169 11D 0 0.61677 -1.06828 0.32870 -0.16113 0.09303
|
|
170 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
171 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
172 11D+2 1.17933 1.76840 -0.25551 -0.08265 0.23806
|
|
173 11D-2 1.76840 -0.86263 0.44256 0.33350 -0.08265
|
|
174 12D 0 0.52476 -0.90891 -0.23959 -0.64032 0.36969
|
|
175 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
176 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
177 12D+2 0.31347 1.02079 0.20041 0.55147 -0.07777
|
|
178 12D-2 1.02079 -0.86524 -0.34712 -0.71455 0.55147
|
|
179 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
180 13F+1 -0.02005 0.18901 -0.21284 -0.15685 0.08389
|
|
181 13F-1 0.16585 -0.02005 0.12288 0.08389 -0.05998
|
|
182 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
183 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
184 13F+3 -0.54529 -0.31482 0.00000 0.08656 0.14992
|
|
185 13F-3 -0.26873 0.46546 -0.24466 -0.39882 0.23026
|
|
186 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
187 14F+1 -0.29971 0.55836 0.05692 0.37125 -0.22988
|
|
188 14F-1 0.21229 -0.29971 -0.03286 -0.22988 0.10580
|
|
189 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
190 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
191 14F+3 -0.53558 -0.30921 0.00000 -0.05280 -0.09146
|
|
192 14F-3 -0.34248 0.59319 0.08297 0.20630 -0.11911
|
|
193 15G 0 -0.07145 0.12376 -0.05608 0.02486 -0.01435
|
|
194 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
195 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
196 15G+2 0.04828 -0.13642 0.05188 -0.00561 0.02008
|
|
197 15G-2 -0.13642 0.20580 -0.08987 0.02656 -0.00561
|
|
198 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
199 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
200 15G+4 0.46083 -0.01795 0.03231 0.05276 -0.12325
|
|
201 15G-4 0.01795 -0.48155 0.05597 0.18418 -0.05276
|
|
202 4 H 1S -0.16848 -0.29181 0.78140 -1.11601 -0.64433
|
|
203 2S 1.74017 3.01407 -2.31834 4.57249 2.63993
|
|
204 3S -3.72735 -6.45597 -1.78734 1.72701 0.99709
|
|
205 4S -1.30115 -2.25366 -0.14534 1.06121 0.61269
|
|
206 5S 0.02457 0.04255 -0.05284 -0.20823 -0.12022
|
|
207 6PX -0.43151 0.10876 0.93193 -1.07786 -0.59329
|
|
208 6PY 0.60703 -0.43151 0.53805 -0.59329 -0.39279
|
|
209 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
210 7PX 1.15546 0.70952 -2.02733 3.06342 1.65311
|
|
211 7PY -0.62469 1.15546 -1.17048 1.65311 1.15458
|
|
212 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
213 8PX -1.21833 -5.07378 -0.06806 -0.97130 -0.10605
|
|
214 8PY -3.66698 -1.21833 -0.03929 -0.10605 -0.84884
|
|
215 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 9PX -0.76472 -1.57066 0.02071 -0.16270 -0.15434
|
|
217 9PY -0.68763 -0.76472 0.01196 -0.15434 0.01552
|
|
218 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
219 10D 0 -0.22197 -0.38447 0.12718 -0.37677 -0.21753
|
|
220 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 10D+2 -0.09641 0.37258 -0.10254 0.34331 -0.02042
|
|
223 10D-2 0.37258 0.33380 -0.17760 0.37600 0.34331
|
|
224 11D 0 0.61677 1.06828 0.32870 0.16113 0.09303
|
|
225 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 11D+2 1.17933 -1.76840 -0.25551 0.08265 0.23806
|
|
228 11D-2 -1.76840 -0.86263 -0.44256 0.33350 0.08265
|
|
229 12D 0 0.52476 0.90891 -0.23959 0.64032 0.36969
|
|
230 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 12D+2 0.31347 -1.02079 0.20041 -0.55147 -0.07777
|
|
233 12D-2 -1.02079 -0.86524 0.34712 -0.71455 -0.55147
|
|
234 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
235 13F+1 0.02005 0.18901 0.21284 -0.15685 -0.08389
|
|
236 13F-1 0.16585 0.02005 0.12288 -0.08389 -0.05998
|
|
237 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
238 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 13F+3 0.54529 -0.31482 0.00000 0.08656 -0.14992
|
|
240 13F-3 -0.26873 -0.46546 -0.24466 0.39882 0.23026
|
|
241 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
242 14F+1 0.29971 0.55836 -0.05692 0.37125 0.22988
|
|
243 14F-1 0.21229 0.29971 -0.03286 0.22988 0.10580
|
|
244 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
245 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
246 14F+3 0.53558 -0.30921 0.00000 -0.05280 0.09146
|
|
247 14F-3 -0.34248 -0.59319 0.08297 -0.20630 -0.11911
|
|
248 15G 0 -0.07145 -0.12376 -0.05608 -0.02486 -0.01435
|
|
249 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
250 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 15G+2 0.04828 0.13642 0.05188 0.00561 0.02008
|
|
252 15G-2 0.13642 0.20580 0.08987 0.02656 0.00561
|
|
253 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+4 0.46083 0.01795 0.03231 -0.05276 -0.12325
|
|
256 15G-4 -0.01795 -0.48155 -0.05597 0.18418 0.05276
|
|
256
|
|
(A1')--V
|
|
Eigenvalues -- 41.37143
|
|
1 1 C 1S -2.87218
|
|
2 2S -6.26512
|
|
3 3S -10.30052
|
|
4 4S 9.47921
|
|
5 5S 31.19399
|
|
6 6S 4.88414
|
|
7 7PX 0.00000
|
|
8 7PY 0.00000
|
|
9 7PZ 0.00000
|
|
10 8PX 0.00000
|
|
11 8PY 0.00000
|
|
12 8PZ 0.00000
|
|
13 9PX 0.00000
|
|
14 9PY 0.00000
|
|
15 9PZ 0.00000
|
|
16 10PX 0.00000
|
|
17 10PY 0.00000
|
|
18 10PZ 0.00000
|
|
19 11PX 0.00000
|
|
20 11PY 0.00000
|
|
21 11PZ 0.00000
|
|
22 12D 0 0.39293
|
|
23 12D+1 0.00000
|
|
24 12D-1 0.00000
|
|
25 12D+2 0.00000
|
|
26 12D-2 0.00000
|
|
27 13D 0 -1.09663
|
|
28 13D+1 0.00000
|
|
29 13D-1 0.00000
|
|
30 13D+2 0.00000
|
|
31 13D-2 0.00000
|
|
32 14D 0 -6.26661
|
|
33 14D+1 0.00000
|
|
34 14D-1 0.00000
|
|
35 14D+2 0.00000
|
|
36 14D-2 0.00000
|
|
37 15D 0 -1.74314
|
|
38 15D+1 0.00000
|
|
39 15D-1 0.00000
|
|
40 15D+2 0.00000
|
|
41 15D-2 0.00000
|
|
42 16F 0 0.00000
|
|
43 16F+1 0.00000
|
|
44 16F-1 0.00000
|
|
45 16F+2 0.00000
|
|
46 16F-2 0.00000
|
|
47 16F+3 0.00000
|
|
48 16F-3 0.12572
|
|
49 17F 0 0.00000
|
|
50 17F+1 0.00000
|
|
51 17F-1 0.00000
|
|
52 17F+2 0.00000
|
|
53 17F-2 0.00000
|
|
54 17F+3 0.00000
|
|
55 17F-3 -3.06460
|
|
56 18F 0 0.00000
|
|
57 18F+1 0.00000
|
|
58 18F-1 0.00000
|
|
59 18F+2 0.00000
|
|
60 18F-2 0.00000
|
|
61 18F+3 0.00000
|
|
62 18F-3 -2.39329
|
|
63 19G 0 0.17531
|
|
64 19G+1 0.00000
|
|
65 19G-1 0.00000
|
|
66 19G+2 0.00000
|
|
67 19G-2 0.00000
|
|
68 19G+3 0.00000
|
|
69 19G-3 0.00000
|
|
70 19G+4 0.00000
|
|
71 19G-4 0.00000
|
|
72 20G 0 0.49259
|
|
73 20G+1 0.00000
|
|
74 20G-1 0.00000
|
|
75 20G+2 0.00000
|
|
76 20G-2 0.00000
|
|
77 20G+3 0.00000
|
|
78 20G-3 0.00000
|
|
79 20G+4 0.00000
|
|
80 20G-4 0.00000
|
|
81 21H 0 0.00000
|
|
82 21H+1 0.00000
|
|
83 21H-1 0.00000
|
|
84 21H+2 0.00000
|
|
85 21H-2 0.00000
|
|
86 21H+3 0.00000
|
|
87 21H-3 0.17559
|
|
88 21H+4 0.00000
|
|
89 21H-4 0.00000
|
|
90 21H+5 0.00000
|
|
91 21H-5 0.00000
|
|
92 2 H 1S 0.19611
|
|
93 2S 0.17915
|
|
94 3S -11.50034
|
|
95 4S -5.25149
|
|
96 5S -0.22787
|
|
97 6PX 0.00000
|
|
98 6PY -0.11984
|
|
99 6PZ 0.00000
|
|
100 7PX 0.00000
|
|
101 7PY 0.27936
|
|
102 7PZ 0.00000
|
|
103 8PX 0.00000
|
|
104 8PY 5.56683
|
|
105 8PZ 0.00000
|
|
106 9PX 0.00000
|
|
107 9PY 2.91310
|
|
108 9PZ 0.00000
|
|
109 10D 0 -0.03953
|
|
110 10D+1 0.00000
|
|
111 10D-1 0.00000
|
|
112 10D+2 -0.04278
|
|
113 10D-2 0.00000
|
|
114 11D 0 0.60103
|
|
115 11D+1 0.00000
|
|
116 11D-1 0.00000
|
|
117 11D+2 0.96325
|
|
118 11D-2 0.00000
|
|
119 12D 0 0.53155
|
|
120 12D+1 0.00000
|
|
121 12D-1 0.00000
|
|
122 12D+2 1.10162
|
|
123 12D-2 0.00000
|
|
124 13F 0 0.00000
|
|
125 13F+1 0.00000
|
|
126 13F-1 -0.07219
|
|
127 13F+2 0.00000
|
|
128 13F-2 0.00000
|
|
129 13F+3 0.00000
|
|
130 13F-3 -0.09870
|
|
131 14F 0 0.00000
|
|
132 14F+1 0.00000
|
|
133 14F-1 -0.17394
|
|
134 14F+2 0.00000
|
|
135 14F-2 0.00000
|
|
136 14F+3 0.00000
|
|
137 14F-3 -0.22826
|
|
138 15G 0 0.01534
|
|
139 15G+1 0.00000
|
|
140 15G-1 0.00000
|
|
141 15G+2 0.02068
|
|
142 15G-2 0.00000
|
|
143 15G+3 0.00000
|
|
144 15G-3 0.00000
|
|
145 15G+4 0.01466
|
|
146 15G-4 0.00000
|
|
147 3 H 1S 0.19611
|
|
148 2S 0.17915
|
|
149 3S -11.50034
|
|
150 4S -5.25149
|
|
151 5S -0.22787
|
|
152 6PX -0.10378
|
|
153 6PY 0.05992
|
|
154 6PZ 0.00000
|
|
155 7PX 0.24193
|
|
156 7PY -0.13968
|
|
157 7PZ 0.00000
|
|
158 8PX 4.82102
|
|
159 8PY -2.78342
|
|
160 8PZ 0.00000
|
|
161 9PX 2.52282
|
|
162 9PY -1.45655
|
|
163 9PZ 0.00000
|
|
164 10D 0 -0.03953
|
|
165 10D+1 0.00000
|
|
166 10D-1 0.00000
|
|
167 10D+2 0.02139
|
|
168 10D-2 -0.03704
|
|
169 11D 0 0.60103
|
|
170 11D+1 0.00000
|
|
171 11D-1 0.00000
|
|
172 11D+2 -0.48163
|
|
173 11D-2 0.83420
|
|
174 12D 0 0.53155
|
|
175 12D+1 0.00000
|
|
176 12D-1 0.00000
|
|
177 12D+2 -0.55081
|
|
178 12D-2 0.95403
|
|
179 13F 0 0.00000
|
|
180 13F+1 -0.06251
|
|
181 13F-1 0.03609
|
|
182 13F+2 0.00000
|
|
183 13F-2 0.00000
|
|
184 13F+3 0.00000
|
|
185 13F-3 -0.09870
|
|
186 14F 0 0.00000
|
|
187 14F+1 -0.15063
|
|
188 14F-1 0.08697
|
|
189 14F+2 0.00000
|
|
190 14F-2 0.00000
|
|
191 14F+3 0.00000
|
|
192 14F-3 -0.22826
|
|
193 15G 0 0.01534
|
|
194 15G+1 0.00000
|
|
195 15G-1 0.00000
|
|
196 15G+2 -0.01034
|
|
197 15G-2 0.01791
|
|
198 15G+3 0.00000
|
|
199 15G-3 0.00000
|
|
200 15G+4 -0.00733
|
|
201 15G-4 -0.01270
|
|
202 4 H 1S 0.19611
|
|
203 2S 0.17915
|
|
204 3S -11.50034
|
|
205 4S -5.25149
|
|
206 5S -0.22787
|
|
207 6PX 0.10378
|
|
208 6PY 0.05992
|
|
209 6PZ 0.00000
|
|
210 7PX -0.24193
|
|
211 7PY -0.13968
|
|
212 7PZ 0.00000
|
|
213 8PX -4.82102
|
|
214 8PY -2.78342
|
|
215 8PZ 0.00000
|
|
216 9PX -2.52282
|
|
217 9PY -1.45655
|
|
218 9PZ 0.00000
|
|
219 10D 0 -0.03953
|
|
220 10D+1 0.00000
|
|
221 10D-1 0.00000
|
|
222 10D+2 0.02139
|
|
223 10D-2 0.03704
|
|
224 11D 0 0.60103
|
|
225 11D+1 0.00000
|
|
226 11D-1 0.00000
|
|
227 11D+2 -0.48163
|
|
228 11D-2 -0.83420
|
|
229 12D 0 0.53155
|
|
230 12D+1 0.00000
|
|
231 12D-1 0.00000
|
|
232 12D+2 -0.55081
|
|
233 12D-2 -0.95403
|
|
234 13F 0 0.00000
|
|
235 13F+1 0.06251
|
|
236 13F-1 0.03609
|
|
237 13F+2 0.00000
|
|
238 13F-2 0.00000
|
|
239 13F+3 0.00000
|
|
240 13F-3 -0.09870
|
|
241 14F 0 0.00000
|
|
242 14F+1 0.15063
|
|
243 14F-1 0.08697
|
|
244 14F+2 0.00000
|
|
245 14F-2 0.00000
|
|
246 14F+3 0.00000
|
|
247 14F-3 -0.22826
|
|
248 15G 0 0.01534
|
|
249 15G+1 0.00000
|
|
250 15G-1 0.00000
|
|
251 15G+2 -0.01034
|
|
252 15G-2 -0.01791
|
|
253 15G+3 0.00000
|
|
254 15G-3 0.00000
|
|
255 15G+4 -0.00733
|
|
256 15G-4 0.01270
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.33058
|
|
2 2S -0.25537 0.20600
|
|
3 3S 0.04711 -0.03713 0.00678
|
|
4 4S -0.02590 0.04449 -0.00574 0.07072
|
|
5 5S -0.03583 0.05973 -0.00778 0.09273 0.12161
|
|
6 6S -0.00977 0.01631 -0.00212 0.02535 0.03324
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00020 -0.00027 0.00004 -0.00035 -0.00045
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00044 -0.00086 0.00011 -0.00151 -0.00197
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00107 -0.00176 0.00023 -0.00269 -0.00352
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00025 -0.00042 0.00005 -0.00066 -0.00087
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00005 -0.00014 0.00002 -0.00028 -0.00036
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00032 -0.00061 0.00008 -0.00106 -0.00138
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00026 -0.00041 0.00005 -0.00061 -0.00080
|
|
63 19G 0 0.00000 0.00002 0.00000 0.00006 0.00008
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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240 13F-3 0.00001 0.00000 0.00000 0.00000 0.00000
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242 14F+1 -0.00004 0.00000 0.00000 0.00000 0.00000
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243 14F-1 -0.00002 0.00000 0.00000 0.00000 0.00000
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244 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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245 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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246 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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252 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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253 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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254 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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255 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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256 15G-4 0.00001 0.00000 0.00000 0.00000 0.00000
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211 212 213 214 215
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212 7PZ 0.00000 0.00001
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213 8PX 0.00006 0.00000 0.00052
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214 8PY 0.00004 0.00000 0.00028 0.00020
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215 8PZ 0.00000 0.00005 0.00000 0.00000 0.00021
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225 11D+1 0.00000 0.00001 0.00000 0.00000 0.00002
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226 11D-1 0.00000 0.00000 0.00000 0.00000 0.00001
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227 11D+2 0.00000 0.00000 0.00004 0.00002 0.00000
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228 11D-2 0.00001 0.00000 0.00006 0.00004 0.00000
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229 12D 0 -0.00001 0.00000 -0.00007 -0.00004 0.00000
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230 12D+1 0.00000 0.00001 0.00000 0.00000 0.00004
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231 12D-1 0.00000 0.00001 0.00000 0.00000 0.00003
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232 12D+2 0.00001 0.00000 0.00006 0.00003 0.00000
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233 12D-2 0.00001 0.00000 0.00010 0.00006 0.00000
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235 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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236 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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237 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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238 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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239 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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240 13F-3 0.00000 0.00000 0.00001 0.00000 0.00000
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242 14F+1 0.00000 0.00000 -0.00002 -0.00001 0.00000
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243 14F-1 0.00000 0.00000 -0.00001 -0.00001 0.00000
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244 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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245 14F-2 0.00000 0.00000 0.00000 0.00000 0.00001
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246 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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247 14F-3 0.00000 0.00000 0.00003 0.00002 0.00000
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248 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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249 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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250 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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251 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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252 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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253 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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254 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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255 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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256 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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216 217 218 219 220
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216 9PX 0.00038
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217 9PY 0.00019 0.00015
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218 9PZ 0.00000 0.00000 0.00031
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220 10D+1 0.00000 0.00000 0.00001 0.00000 0.00000
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221 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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223 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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224 11D 0 -0.00004 -0.00002 0.00000 0.00000 0.00000
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225 11D+1 0.00000 0.00000 0.00003 0.00000 0.00000
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226 11D-1 0.00000 0.00000 0.00002 0.00000 0.00000
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227 11D+2 0.00003 0.00001 0.00000 0.00000 0.00000
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228 11D-2 0.00005 0.00003 0.00000 0.00000 0.00000
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229 12D 0 -0.00006 -0.00003 0.00000 0.00000 0.00000
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230 12D+1 0.00000 0.00000 0.00005 0.00000 0.00000
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231 12D-1 0.00000 0.00000 0.00003 0.00000 0.00000
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232 12D+2 0.00005 0.00002 0.00000 0.00000 0.00000
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233 12D-2 0.00009 0.00005 0.00000 0.00000 0.00000
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235 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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236 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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237 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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238 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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239 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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240 13F-3 0.00001 0.00000 0.00000 0.00000 0.00000
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241 14F 0 0.00000 0.00000 -0.00001 0.00000 0.00000
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242 14F+1 -0.00002 -0.00001 0.00000 0.00000 0.00000
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243 14F-1 -0.00001 -0.00001 0.00000 0.00000 0.00000
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244 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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245 14F-2 0.00000 0.00000 0.00001 0.00000 0.00000
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246 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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247 14F-3 0.00003 0.00001 0.00000 0.00000 0.00000
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248 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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249 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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250 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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251 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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252 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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253 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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254 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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255 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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256 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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221 222 223 224 225
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221 10D-1 0.00000
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222 10D+2 0.00000 0.00000
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223 10D-2 0.00000 0.00000 0.00000
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224 11D 0 0.00000 0.00000 0.00000 0.00000
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225 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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226 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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227 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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228 11D-2 0.00000 0.00000 0.00000 -0.00001 0.00000
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229 12D 0 0.00000 0.00000 0.00000 0.00001 0.00000
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230 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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231 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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232 12D+2 0.00000 0.00000 0.00000 -0.00001 0.00000
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233 12D-2 0.00000 0.00000 0.00000 -0.00001 0.00000
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234 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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235 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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236 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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237 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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238 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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239 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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240 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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241 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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242 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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243 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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244 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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245 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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246 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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247 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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248 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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249 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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250 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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251 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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252 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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253 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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254 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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255 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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256 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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226 227 228 229 230
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226 11D-1 0.00000
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227 11D+2 0.00000 0.00000
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228 11D-2 0.00000 0.00000 0.00001
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229 12D 0 0.00000 -0.00001 -0.00001 0.00001
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230 12D+1 0.00000 0.00000 0.00000 0.00000 0.00001
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231 12D-1 0.00000 0.00000 0.00000 0.00000 0.00001
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232 12D+2 0.00000 0.00000 0.00001 -0.00001 0.00000
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233 12D-2 0.00000 0.00001 0.00001 -0.00001 0.00000
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234 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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235 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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236 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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237 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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238 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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239 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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240 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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241 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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242 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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243 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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244 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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245 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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246 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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247 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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248 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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249 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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250 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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251 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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252 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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253 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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254 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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255 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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256 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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231 232 233 234 235
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231 12D-1 0.00000
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232 12D+2 0.00000 0.00001
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233 12D-2 0.00000 0.00001 0.00002
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234 13F 0 0.00000 0.00000 0.00000 0.00000
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235 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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236 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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237 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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238 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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239 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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240 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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241 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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242 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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243 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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244 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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245 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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246 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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247 14F-3 0.00000 0.00000 0.00001 0.00000 0.00000
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248 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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249 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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250 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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251 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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252 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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253 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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254 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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255 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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256 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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236 237 238 239 240
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|
236 13F-1 0.00000
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237 13F+2 0.00000 0.00000
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238 13F-2 0.00000 0.00000 0.00000
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239 13F+3 0.00000 0.00000 0.00000 0.00000
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240 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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241 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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242 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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243 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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244 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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245 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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246 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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247 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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248 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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249 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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250 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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251 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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252 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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253 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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254 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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255 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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256 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
241 242 243 244 245
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|
241 14F 0 0.00000
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242 14F+1 0.00000 0.00000
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243 14F-1 0.00000 0.00000 0.00000
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244 14F+2 0.00000 0.00000 0.00000 0.00000
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245 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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246 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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247 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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248 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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249 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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250 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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251 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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252 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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253 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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254 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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255 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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256 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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246 247 248 249 250
|
|
246 14F+3 0.00000
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|
247 14F-3 0.00000 0.00000
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|
248 15G 0 0.00000 0.00000 0.00000
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249 15G+1 0.00000 0.00000 0.00000 0.00000
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250 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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251 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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252 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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253 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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254 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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255 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
256 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 252 253 254 255
|
|
251 15G+2 0.00000
|
|
252 15G-2 0.00000 0.00000
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|
253 15G+3 0.00000 0.00000 0.00000
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254 15G-3 0.00000 0.00000 0.00000 0.00000
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|
255 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256
|
|
256 15G-4 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.33058
|
|
2 2S -0.25537 0.20600
|
|
3 3S 0.04711 -0.03713 0.00678
|
|
4 4S -0.02590 0.04449 -0.00574 0.07072
|
|
5 5S -0.03583 0.05973 -0.00778 0.09273 0.12161
|
|
6 6S -0.00977 0.01631 -0.00212 0.02535 0.03324
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00020 -0.00027 0.00004 -0.00035 -0.00045
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00044 -0.00086 0.00011 -0.00151 -0.00197
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00107 -0.00176 0.00023 -0.00269 -0.00352
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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228 11D-2 0.00010 0.00000 0.00000 0.00000 0.00001
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229 12D 0 -0.00011 0.00000 0.00000 0.00000 -0.00001
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230 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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231 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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232 12D+2 0.00009 0.00000 0.00000 0.00000 0.00001
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233 12D-2 0.00016 0.00001 0.00000 0.00000 0.00002
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235 13F+1 -0.00001 0.00000 0.00000 0.00000 0.00000
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236 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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237 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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238 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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239 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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240 13F-3 0.00001 0.00000 0.00000 0.00000 0.00000
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241 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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242 14F+1 -0.00004 0.00000 0.00000 0.00000 0.00000
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243 14F-1 -0.00002 0.00000 0.00000 0.00000 0.00000
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244 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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245 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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246 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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247 14F-3 0.00005 0.00000 0.00000 0.00000 0.00001
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248 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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249 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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250 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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251 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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252 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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253 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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254 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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255 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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256 15G-4 0.00001 0.00000 0.00000 0.00000 0.00000
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211 212 213 214 215
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211 7PY 0.00001
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212 7PZ 0.00000 0.00000
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213 8PX 0.00006 0.00000 0.00052
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214 8PY 0.00004 0.00000 0.00028 0.00020
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215 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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216 9PX 0.00005 0.00000 0.00043 0.00023 0.00000
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217 9PY 0.00004 0.00000 0.00023 0.00017 0.00000
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218 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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221 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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223 10D-2 0.00000 0.00000 0.00001 0.00000 0.00000
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224 11D 0 -0.00001 0.00000 -0.00005 -0.00003 0.00000
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225 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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226 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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227 11D+2 0.00000 0.00000 0.00004 0.00002 0.00000
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228 11D-2 0.00001 0.00000 0.00006 0.00004 0.00000
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229 12D 0 -0.00001 0.00000 -0.00007 -0.00004 0.00000
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230 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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231 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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232 12D+2 0.00001 0.00000 0.00006 0.00003 0.00000
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233 12D-2 0.00001 0.00000 0.00010 0.00006 0.00000
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234 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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235 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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236 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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237 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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238 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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239 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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240 13F-3 0.00000 0.00000 0.00001 0.00000 0.00000
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241 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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242 14F+1 0.00000 0.00000 -0.00002 -0.00001 0.00000
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243 14F-1 0.00000 0.00000 -0.00001 -0.00001 0.00000
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244 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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245 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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246 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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247 14F-3 0.00000 0.00000 0.00003 0.00002 0.00000
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248 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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249 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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250 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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251 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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252 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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253 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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254 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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255 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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216 217 218 219 220
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216 9PX 0.00038
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217 9PY 0.00019 0.00015
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218 9PZ 0.00000 0.00000 0.00000
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219 10D 0 0.00000 0.00000 0.00000 0.00000
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220 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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221 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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222 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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223 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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224 11D 0 -0.00004 -0.00002 0.00000 0.00000 0.00000
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225 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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226 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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227 11D+2 0.00003 0.00001 0.00000 0.00000 0.00000
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228 11D-2 0.00005 0.00003 0.00000 0.00000 0.00000
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229 12D 0 -0.00006 -0.00003 0.00000 0.00000 0.00000
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230 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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231 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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232 12D+2 0.00005 0.00002 0.00000 0.00000 0.00000
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233 12D-2 0.00009 0.00005 0.00000 0.00000 0.00000
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234 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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235 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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236 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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237 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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238 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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239 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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240 13F-3 0.00001 0.00000 0.00000 0.00000 0.00000
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|
241 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
242 14F+1 -0.00002 -0.00001 0.00000 0.00000 0.00000
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|
243 14F-1 -0.00001 -0.00001 0.00000 0.00000 0.00000
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244 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
245 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
246 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
247 14F-3 0.00003 0.00001 0.00000 0.00000 0.00000
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248 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
249 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
250 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
252 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
253 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
254 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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221 222 223 224 225
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|
221 10D-1 0.00000
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222 10D+2 0.00000 0.00000
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223 10D-2 0.00000 0.00000 0.00000
|
|
224 11D 0 0.00000 0.00000 0.00000 0.00000
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225 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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226 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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227 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
228 11D-2 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
229 12D 0 0.00000 0.00000 0.00000 0.00001 0.00000
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230 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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231 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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232 12D+2 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
233 12D-2 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
234 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
235 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
236 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
237 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
238 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
240 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
242 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
243 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
244 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
245 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
246 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
247 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
248 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
249 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
250 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
252 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
253 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 227 228 229 230
|
|
226 11D-1 0.00000
|
|
227 11D+2 0.00000 0.00000
|
|
228 11D-2 0.00000 0.00000 0.00001
|
|
229 12D 0 0.00000 -0.00001 -0.00001 0.00001
|
|
230 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 12D+2 0.00000 0.00000 0.00001 -0.00001 0.00000
|
|
233 12D-2 0.00000 0.00001 0.00001 -0.00001 0.00000
|
|
234 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
235 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
237 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
238 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
240 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
242 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
243 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
244 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
245 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
246 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
247 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
248 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
249 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
250 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
252 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
253 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 232 233 234 235
|
|
231 12D-1 0.00000
|
|
232 12D+2 0.00000 0.00001
|
|
233 12D-2 0.00000 0.00001 0.00002
|
|
234 13F 0 0.00000 0.00000 0.00000 0.00000
|
|
235 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
237 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
238 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
240 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
242 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
243 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
244 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
245 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
246 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
247 14F-3 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
248 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
249 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
250 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
252 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
253 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 237 238 239 240
|
|
236 13F-1 0.00000
|
|
237 13F+2 0.00000 0.00000
|
|
238 13F-2 0.00000 0.00000 0.00000
|
|
239 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
240 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
242 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
243 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
244 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
245 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
246 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
247 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
248 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
249 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
250 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
252 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
253 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 242 243 244 245
|
|
241 14F 0 0.00000
|
|
242 14F+1 0.00000 0.00000
|
|
243 14F-1 0.00000 0.00000 0.00000
|
|
244 14F+2 0.00000 0.00000 0.00000 0.00000
|
|
245 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
246 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
247 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
248 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
249 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
250 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
252 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
253 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
246 247 248 249 250
|
|
246 14F+3 0.00000
|
|
247 14F-3 0.00000 0.00000
|
|
248 15G 0 0.00000 0.00000 0.00000
|
|
249 15G+1 0.00000 0.00000 0.00000 0.00000
|
|
250 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
252 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
253 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 252 253 254 255
|
|
251 15G+2 0.00000
|
|
252 15G-2 0.00000 0.00000
|
|
253 15G+3 0.00000 0.00000 0.00000
|
|
254 15G-3 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256
|
|
256 15G-4 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.66116
|
|
2 2S 0.42446 0.41200
|
|
3 3S 0.04651 0.06138 0.01355
|
|
4 4S -0.01410 -0.04746 -0.00971 0.14143
|
|
5 5S -0.01036 -0.03636 -0.00872 0.15951 0.24321
|
|
6 6S -0.00145 -0.00527 -0.00136 0.02912 0.05711
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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240 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
242 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
243 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
244 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
245 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
246 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
247 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
248 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
249 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
250 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
252 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
253 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 222 223 224 225
|
|
221 10D-1 0.00000
|
|
222 10D+2 0.00000 0.00000
|
|
223 10D-2 0.00000 0.00000 0.00000
|
|
224 11D 0 0.00000 0.00000 0.00000 0.00001
|
|
225 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 12D 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
230 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
233 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
235 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
237 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
238 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
240 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
242 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
243 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
244 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
245 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
246 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
247 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
248 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
249 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
250 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
252 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
253 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 227 228 229 230
|
|
226 11D-1 0.00000
|
|
227 11D+2 0.00000 0.00001
|
|
228 11D-2 0.00000 0.00000 0.00002
|
|
229 12D 0 0.00000 0.00000 0.00000 0.00002
|
|
230 12D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
231 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 12D+2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
233 12D-2 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
234 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
235 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
237 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
238 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
240 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
242 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
243 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
244 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
245 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
246 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
247 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
248 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
249 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
250 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
252 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
253 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 232 233 234 235
|
|
231 12D-1 0.00000
|
|
232 12D+2 0.00000 0.00002
|
|
233 12D-2 0.00000 0.00000 0.00004
|
|
234 13F 0 0.00000 0.00000 0.00000 0.00000
|
|
235 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
237 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
238 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
240 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
242 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
243 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
244 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
245 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
246 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
247 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
248 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
249 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
250 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
252 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
253 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 237 238 239 240
|
|
236 13F-1 0.00000
|
|
237 13F+2 0.00000 0.00000
|
|
238 13F-2 0.00000 0.00000 0.00000
|
|
239 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
240 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
242 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
243 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
244 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
245 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
246 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
247 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
248 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
249 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
250 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
252 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
253 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 242 243 244 245
|
|
241 14F 0 0.00000
|
|
242 14F+1 0.00000 0.00000
|
|
243 14F-1 0.00000 0.00000 0.00000
|
|
244 14F+2 0.00000 0.00000 0.00000 0.00000
|
|
245 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
246 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
247 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
248 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
249 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
250 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
252 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
253 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
246 247 248 249 250
|
|
246 14F+3 0.00000
|
|
247 14F-3 0.00000 0.00000
|
|
248 15G 0 0.00000 0.00000 0.00000
|
|
249 15G+1 0.00000 0.00000 0.00000 0.00000
|
|
250 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
252 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
253 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 252 253 254 255
|
|
251 15G+2 0.00000
|
|
252 15G-2 0.00000 0.00000
|
|
253 15G+3 0.00000 0.00000 0.00000
|
|
254 15G-3 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256
|
|
256 15G-4 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.10022 0.55011 0.55011 0.00000
|
|
2 2S 0.78629 0.39315 0.39315 0.00000
|
|
3 3S 0.09560 0.04780 0.04780 0.00000
|
|
4 4S 0.39468 0.19734 0.19734 0.00000
|
|
5 5S 0.65509 0.32754 0.32754 0.00000
|
|
6 6S 0.16481 0.08241 0.08241 0.00000
|
|
7 7PX 0.06580 0.03290 0.03290 0.00000
|
|
8 7PY 0.06580 0.03290 0.03290 0.00000
|
|
9 7PZ 0.05324 0.05324 0.00000 0.05324
|
|
10 8PX 0.20468 0.10234 0.10234 0.00000
|
|
11 8PY 0.20468 0.10234 0.10234 0.00000
|
|
12 8PZ 0.15929 0.15929 0.00000 0.15929
|
|
13 9PX 0.39926 0.19963 0.19963 0.00000
|
|
14 9PY 0.39926 0.19963 0.19963 0.00000
|
|
15 9PZ 0.30634 0.30634 0.00000 0.30634
|
|
16 10PX 0.26151 0.13076 0.13076 0.00000
|
|
17 10PY 0.26151 0.13076 0.13076 0.00000
|
|
18 10PZ 0.30466 0.30466 0.00000 0.30466
|
|
19 11PX 0.04246 0.02123 0.02123 0.00000
|
|
20 11PY 0.04246 0.02123 0.02123 0.00000
|
|
21 11PZ 0.12492 0.12492 0.00000 0.12492
|
|
22 12D 0 0.00006 0.00003 0.00003 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00018 0.00009 0.00009 0.00000
|
|
26 12D-2 0.00018 0.00009 0.00009 0.00000
|
|
27 13D 0 0.00086 0.00043 0.00043 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00204 0.00102 0.00102 0.00000
|
|
31 13D-2 0.00204 0.00102 0.00102 0.00000
|
|
32 14D 0 0.00291 0.00146 0.00146 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00911 0.00456 0.00456 0.00000
|
|
36 14D-2 0.00911 0.00456 0.00456 0.00000
|
|
37 15D 0 0.00068 0.00034 0.00034 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00393 0.00196 0.00196 0.00000
|
|
41 15D-2 0.00393 0.00196 0.00196 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00002 0.00001 0.00001 0.00000
|
|
44 16F-1 0.00002 0.00001 0.00001 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00008 0.00004 0.00004 0.00000
|
|
49 17F 0 -0.00002 -0.00002 0.00000 -0.00002
|
|
50 17F+1 0.00047 0.00024 0.00024 0.00000
|
|
51 17F-1 0.00047 0.00024 0.00024 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00087 0.00043 0.00043 0.00000
|
|
56 18F 0 -0.00008 -0.00008 0.00000 -0.00008
|
|
57 18F+1 0.00052 0.00026 0.00026 0.00000
|
|
58 18F-1 0.00052 0.00026 0.00026 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00065 0.00032 0.00032 0.00000
|
|
63 19G 0 0.00001 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00002 0.00001 0.00001 0.00000
|
|
71 19G-4 0.00002 0.00001 0.00001 0.00000
|
|
72 20G 0 0.00005 0.00003 0.00003 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00007 0.00003 0.00003 0.00000
|
|
76 20G-2 0.00007 0.00003 0.00003 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00001 0.00001 0.00000 0.00001
|
|
79 20G+4 0.00044 0.00022 0.00022 0.00000
|
|
80 20G-4 0.00044 0.00022 0.00022 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00001 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00001 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00001 0.00001 0.00001 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000
|
|
92 2 H 1S 0.03593 0.01796 0.01796 0.00000
|
|
93 2S 0.14830 0.07415 0.07415 0.00000
|
|
94 3S 0.39350 0.19675 0.19675 0.00000
|
|
95 4S 0.30052 0.15026 0.15026 0.00000
|
|
96 5S 0.02575 0.01287 0.01287 0.00000
|
|
97 6PX 0.00003 0.00001 0.00001 0.00000
|
|
98 6PY 0.00024 0.00012 0.00012 0.00000
|
|
99 6PZ 0.00005 0.00005 0.00000 0.00005
|
|
100 7PX 0.00029 0.00015 0.00015 0.00000
|
|
101 7PY 0.00210 0.00105 0.00105 0.00000
|
|
102 7PZ 0.00049 0.00049 0.00000 0.00049
|
|
103 8PX 0.00238 0.00119 0.00119 0.00000
|
|
104 8PY 0.01607 0.00804 0.00804 0.00000
|
|
105 8PZ 0.00485 0.00485 0.00000 0.00485
|
|
106 9PX 0.00519 0.00260 0.00260 0.00000
|
|
107 9PY 0.00555 0.00278 0.00278 0.00000
|
|
108 9PZ 0.00986 0.00986 0.00000 0.00986
|
|
109 10D 0 0.00001 0.00000 0.00000 0.00000
|
|
110 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
111 10D-1 0.00002 0.00002 0.00000 0.00002
|
|
112 10D+2 0.00003 0.00001 0.00001 0.00000
|
|
113 10D-2 0.00002 0.00001 0.00001 0.00000
|
|
114 11D 0 0.00022 0.00011 0.00011 0.00000
|
|
115 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
116 11D-1 0.00032 0.00032 0.00000 0.00032
|
|
117 11D+2 0.00062 0.00031 0.00031 0.00000
|
|
118 11D-2 0.00015 0.00008 0.00008 0.00000
|
|
119 12D 0 0.00014 0.00007 0.00007 0.00000
|
|
120 12D+1 0.00000 0.00000 0.00000 0.00000
|
|
121 12D-1 0.00148 0.00148 0.00000 0.00148
|
|
122 12D+2 0.00067 0.00033 0.00033 0.00000
|
|
123 12D-2 0.00082 0.00041 0.00041 0.00000
|
|
124 13F 0 0.00000 0.00000 0.00000 0.00000
|
|
125 13F+1 0.00000 0.00000 0.00000 0.00000
|
|
126 13F-1 0.00001 0.00000 0.00000 0.00000
|
|
127 13F+2 0.00001 0.00001 0.00000 0.00001
|
|
128 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
129 13F+3 0.00001 0.00000 0.00000 0.00000
|
|
130 13F-3 0.00001 0.00001 0.00001 0.00000
|
|
131 14F 0 0.00005 0.00005 0.00000 0.00005
|
|
132 14F+1 0.00001 0.00001 0.00001 0.00000
|
|
133 14F-1 0.00002 0.00001 0.00001 0.00000
|
|
134 14F+2 0.00009 0.00009 0.00000 0.00009
|
|
135 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
136 14F+3 0.00002 0.00001 0.00001 0.00000
|
|
137 14F-3 0.00007 0.00003 0.00003 0.00000
|
|
138 15G 0 0.00000 0.00000 0.00000 0.00000
|
|
139 15G+1 0.00000 0.00000 0.00000 0.00000
|
|
140 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
141 15G+2 0.00000 0.00000 0.00000 0.00000
|
|
142 15G-2 0.00000 0.00000 0.00000 0.00000
|
|
143 15G+3 0.00000 0.00000 0.00000 0.00000
|
|
144 15G-3 0.00000 0.00000 0.00000 0.00000
|
|
145 15G+4 0.00001 0.00000 0.00000 0.00000
|
|
146 15G-4 0.00000 0.00000 0.00000 0.00000
|
|
147 3 H 1S 0.03593 0.01796 0.01796 0.00000
|
|
148 2S 0.14830 0.07415 0.07415 0.00000
|
|
149 3S 0.39350 0.19675 0.19675 0.00000
|
|
150 4S 0.30052 0.15026 0.15026 0.00000
|
|
151 5S 0.02575 0.01287 0.01287 0.00000
|
|
152 6PX 0.00019 0.00009 0.00009 0.00000
|
|
153 6PY 0.00008 0.00004 0.00004 0.00000
|
|
154 6PZ 0.00005 0.00005 0.00000 0.00005
|
|
155 7PX 0.00165 0.00082 0.00082 0.00000
|
|
156 7PY 0.00074 0.00037 0.00037 0.00000
|
|
157 7PZ 0.00049 0.00049 0.00000 0.00049
|
|
158 8PX 0.01265 0.00633 0.00633 0.00000
|
|
159 8PY 0.00580 0.00290 0.00290 0.00000
|
|
160 8PZ 0.00485 0.00485 0.00000 0.00485
|
|
161 9PX 0.00546 0.00273 0.00273 0.00000
|
|
162 9PY 0.00528 0.00264 0.00264 0.00000
|
|
163 9PZ 0.00986 0.00986 0.00000 0.00986
|
|
164 10D 0 0.00001 0.00000 0.00000 0.00000
|
|
165 10D+1 0.00001 0.00001 0.00000 0.00001
|
|
166 10D-1 0.00000 0.00000 0.00000 0.00000
|
|
167 10D+2 0.00002 0.00001 0.00001 0.00000
|
|
168 10D-2 0.00002 0.00001 0.00001 0.00000
|
|
169 11D 0 0.00022 0.00011 0.00011 0.00000
|
|
170 11D+1 0.00024 0.00024 0.00000 0.00024
|
|
171 11D-1 0.00008 0.00008 0.00000 0.00008
|
|
172 11D+2 0.00027 0.00013 0.00013 0.00000
|
|
173 11D-2 0.00050 0.00025 0.00025 0.00000
|
|
174 12D 0 0.00014 0.00007 0.00007 0.00000
|
|
175 12D+1 0.00111 0.00111 0.00000 0.00111
|
|
176 12D-1 0.00037 0.00037 0.00000 0.00037
|
|
177 12D+2 0.00078 0.00039 0.00039 0.00000
|
|
178 12D-2 0.00071 0.00035 0.00035 0.00000
|
|
179 13F 0 0.00000 0.00000 0.00000 0.00000
|
|
180 13F+1 0.00001 0.00000 0.00000 0.00000
|
|
181 13F-1 0.00000 0.00000 0.00000 0.00000
|
|
182 13F+2 0.00000 0.00000 0.00000 0.00000
|
|
183 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
184 13F+3 0.00001 0.00000 0.00000 0.00000
|
|
185 13F-3 0.00001 0.00001 0.00001 0.00000
|
|
186 14F 0 0.00005 0.00005 0.00000 0.00005
|
|
187 14F+1 0.00002 0.00001 0.00001 0.00000
|
|
188 14F-1 0.00002 0.00001 0.00001 0.00000
|
|
189 14F+2 0.00002 0.00002 0.00000 0.00002
|
|
190 14F-2 0.00007 0.00007 0.00000 0.00007
|
|
191 14F+3 0.00002 0.00001 0.00001 0.00000
|
|
192 14F-3 0.00007 0.00003 0.00003 0.00000
|
|
193 15G 0 0.00000 0.00000 0.00000 0.00000
|
|
194 15G+1 0.00000 0.00000 0.00000 0.00000
|
|
195 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
196 15G+2 0.00000 0.00000 0.00000 0.00000
|
|
197 15G-2 0.00000 0.00000 0.00000 0.00000
|
|
198 15G+3 0.00000 0.00000 0.00000 0.00000
|
|
199 15G-3 0.00000 0.00000 0.00000 0.00000
|
|
200 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
201 15G-4 0.00000 0.00000 0.00000 0.00000
|
|
202 4 H 1S 0.03593 0.01796 0.01796 0.00000
|
|
203 2S 0.14830 0.07415 0.07415 0.00000
|
|
204 3S 0.39350 0.19675 0.19675 0.00000
|
|
205 4S 0.30052 0.15026 0.15026 0.00000
|
|
206 5S 0.02575 0.01287 0.01287 0.00000
|
|
207 6PX 0.00019 0.00009 0.00009 0.00000
|
|
208 6PY 0.00008 0.00004 0.00004 0.00000
|
|
209 6PZ 0.00005 0.00005 0.00000 0.00005
|
|
210 7PX 0.00165 0.00082 0.00082 0.00000
|
|
211 7PY 0.00074 0.00037 0.00037 0.00000
|
|
212 7PZ 0.00049 0.00049 0.00000 0.00049
|
|
213 8PX 0.01265 0.00633 0.00633 0.00000
|
|
214 8PY 0.00580 0.00290 0.00290 0.00000
|
|
215 8PZ 0.00485 0.00485 0.00000 0.00485
|
|
216 9PX 0.00546 0.00273 0.00273 0.00000
|
|
217 9PY 0.00528 0.00264 0.00264 0.00000
|
|
218 9PZ 0.00986 0.00986 0.00000 0.00986
|
|
219 10D 0 0.00001 0.00000 0.00000 0.00000
|
|
220 10D+1 0.00001 0.00001 0.00000 0.00001
|
|
221 10D-1 0.00000 0.00000 0.00000 0.00000
|
|
222 10D+2 0.00002 0.00001 0.00001 0.00000
|
|
223 10D-2 0.00002 0.00001 0.00001 0.00000
|
|
224 11D 0 0.00022 0.00011 0.00011 0.00000
|
|
225 11D+1 0.00024 0.00024 0.00000 0.00024
|
|
226 11D-1 0.00008 0.00008 0.00000 0.00008
|
|
227 11D+2 0.00027 0.00013 0.00013 0.00000
|
|
228 11D-2 0.00050 0.00025 0.00025 0.00000
|
|
229 12D 0 0.00014 0.00007 0.00007 0.00000
|
|
230 12D+1 0.00111 0.00111 0.00000 0.00111
|
|
231 12D-1 0.00037 0.00037 0.00000 0.00037
|
|
232 12D+2 0.00078 0.00039 0.00039 0.00000
|
|
233 12D-2 0.00071 0.00035 0.00035 0.00000
|
|
234 13F 0 0.00000 0.00000 0.00000 0.00000
|
|
235 13F+1 0.00001 0.00000 0.00000 0.00000
|
|
236 13F-1 0.00000 0.00000 0.00000 0.00000
|
|
237 13F+2 0.00000 0.00000 0.00000 0.00000
|
|
238 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
239 13F+3 0.00001 0.00000 0.00000 0.00000
|
|
240 13F-3 0.00001 0.00001 0.00001 0.00000
|
|
241 14F 0 0.00005 0.00005 0.00000 0.00005
|
|
242 14F+1 0.00002 0.00001 0.00001 0.00000
|
|
243 14F-1 0.00002 0.00001 0.00001 0.00000
|
|
244 14F+2 0.00002 0.00002 0.00000 0.00002
|
|
245 14F-2 0.00007 0.00007 0.00000 0.00007
|
|
246 14F+3 0.00002 0.00001 0.00001 0.00000
|
|
247 14F-3 0.00007 0.00003 0.00003 0.00000
|
|
248 15G 0 0.00000 0.00000 0.00000 0.00000
|
|
249 15G+1 0.00000 0.00000 0.00000 0.00000
|
|
250 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
251 15G+2 0.00000 0.00000 0.00000 0.00000
|
|
252 15G-2 0.00000 0.00000 0.00000 0.00000
|
|
253 15G+3 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-3 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-4 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4
|
|
1 C 4.822219 0.436691 0.436691 0.436691
|
|
2 H 0.436691 0.587883 -0.034336 -0.034336
|
|
3 H 0.436691 -0.034336 0.587883 -0.034336
|
|
4 H 0.436691 -0.034336 -0.034336 0.587883
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4
|
|
1 C 0.900865 0.015831 0.015831 0.015831
|
|
2 H 0.015831 0.001082 0.000151 0.000151
|
|
3 H 0.015831 0.000151 0.001082 0.000151
|
|
4 H 0.015831 0.000151 0.000151 0.001082
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C -0.132293 0.948357
|
|
2 H 0.044098 0.017214
|
|
3 H 0.044098 0.017214
|
|
4 H 0.044098 0.017214
|
|
Sum of Mulliken charges = 0.00000 1.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 C 0.000000 1.000000
|
|
Electronic spatial extent (au): <R**2>= 30.0137
|
|
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= -7.2152 YY= -7.2152 ZZ= -9.0909
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.6252 YY= 0.6252 ZZ= -1.2505
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.9210 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= -0.9210 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -14.6527 YYYY= -14.6527 ZZZZ= -11.4287 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -4.8842 XXZZ= -4.7856 YYZZ= -4.7856
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 9.656591225709D+00 E-N=-1.110647318148D+02 KE= 3.952046425084D+01
|
|
Symmetry A1 KE= 3.649627585137D+01
|
|
Symmetry A2 KE=-8.291350388513D-20
|
|
Symmetry B1 KE= 1.942396694318D+00
|
|
Symmetry B2 KE= 1.081791705152D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1')--O -11.234299 16.026237
|
|
2 (A1')--O -0.940208 1.250703
|
|
3 (E')--O -0.584108 0.971198
|
|
4 (E')--O -0.584108 0.971198
|
|
5 (A2")--O -0.374307 1.081792
|
|
6 (A1')--V 0.099103 0.254151
|
|
7 (E')--V 0.144592 0.233504
|
|
8 (E')--V 0.144592 0.233504
|
|
9 (E')--V 0.217395 0.274682
|
|
10 (E')--V 0.217395 0.274682
|
|
11 (A2")--V 0.219298 0.417176
|
|
12 (A1')--V 0.294059 0.387516
|
|
13 (A1')--V 0.416875 1.089781
|
|
14 (E')--V 0.448122 0.914111
|
|
15 (E')--V 0.448122 0.914111
|
|
16 (E")--V 0.476562 0.604692
|
|
17 (E")--V 0.476562 0.604692
|
|
18 (E')--V 0.586576 0.759280
|
|
19 (E')--V 0.586576 0.759280
|
|
20 (A2')--V 0.623441 0.671838
|
|
21 (A1')--V 0.623582 0.721006
|
|
22 (A2")--V 0.732318 0.811422
|
|
23 (E")--V 0.747425 0.780981
|
|
24 (E")--V 0.747425 0.780981
|
|
25 (A1')--V 0.802205 1.047278
|
|
26 (E')--V 0.842173 0.944788
|
|
27 (E')--V 0.842173 0.944788
|
|
28 (A2")--V 0.894861 1.606785
|
|
29 (E')--V 0.971631 1.514689
|
|
30 (E')--V 0.971631 1.514689
|
|
31 (E')--V 1.009066 1.099624
|
|
32 (E')--V 1.009066 1.099624
|
|
33 (A1')--V 1.083802 1.941902
|
|
34 (E')--V 1.215937 1.727698
|
|
35 (E')--V 1.215937 1.727698
|
|
36 (A2')--V 1.463116 1.635761
|
|
37 (A1')--V 1.471567 1.702378
|
|
38 (E")--V 1.471567 1.836603
|
|
39 (E")--V 1.475394 1.836603
|
|
40 (A2")--V 1.536131 1.642972
|
|
41 (E")--V 1.551590 1.680117
|
|
42 (E")--V 1.551590 1.680117
|
|
43 (E')--V 1.558032 1.752583
|
|
44 (E')--V 1.558032 1.752583
|
|
45 (A1")--V 1.687256 1.757048
|
|
46 (A1')--V 1.761983 2.371579
|
|
47 (E')--V 1.896516 2.104859
|
|
48 (E')--V 1.896516 2.104859
|
|
49 (E")--V 1.928336 2.053897
|
|
50 (E")--V 1.928336 2.053897
|
|
51 (A2")--V 1.970512 2.092832
|
|
52 (E')--V 1.991693 2.075019
|
|
53 (E')--V 1.991693 2.075019
|
|
54 (A1')--V 2.004132 2.423627
|
|
55 (E')--V 2.077490 2.610954
|
|
56 (E')--V 2.077490 2.610954
|
|
57 (E')--V 2.173329 2.478683
|
|
58 (E')--V 2.173329 2.478683
|
|
59 (E")--V 2.298041 2.362130
|
|
60 (E")--V 2.298041 2.362130
|
|
61 (A1')--V 2.302491 2.539099
|
|
62 (A2")--V 2.337775 3.345575
|
|
63 (A2')--V 2.362785 2.481014
|
|
64 (A1')--V 2.536791 3.095307
|
|
65 (E')--V 2.735081 3.553222
|
|
66 (E')--V 2.735081 3.553222
|
|
67 (E")--V 2.844828 3.103270
|
|
68 (E")--V 2.844828 3.103270
|
|
69 (A2')--V 3.015246 3.255803
|
|
70 (A1')--V 3.022156 3.790067
|
|
71 (A2")--V 3.040084 3.946178
|
|
72 (E')--V 3.237635 3.871138
|
|
73 (E')--V 3.237635 3.871138
|
|
74 (E')--V 3.270430 3.647808
|
|
75 (E')--V 3.270430 3.647808
|
|
76 (E')--V 3.620614 4.138088
|
|
77 (E')--V 3.620614 4.138088
|
|
78 (A2")--V 3.680546 3.918881
|
|
79 (E")--V 3.703388 3.972555
|
|
80 (E")--V 3.703388 3.972555
|
|
81 (A1')--V 3.773075 4.041963
|
|
82 (E')--V 3.777999 4.182852
|
|
83 (E')--V 3.777999 4.182852
|
|
84 (E")--V 3.868947 4.431482
|
|
85 (E")--V 3.868947 4.431482
|
|
86 (A2')--V 3.915187 4.053184
|
|
87 (A1")--V 4.012498 4.257438
|
|
88 (E")--V 4.117764 4.408907
|
|
89 (E")--V 4.117764 4.408907
|
|
90 (A1')--V 4.136089 5.499559
|
|
91 (A2")--V 4.325099 4.636310
|
|
92 (E')--V 4.344852 4.638697
|
|
93 (E')--V 4.344852 4.638697
|
|
94 (E')--V 4.417734 4.701460
|
|
95 (E')--V 4.417734 4.701460
|
|
96 (A1')--V 4.535597 5.533472
|
|
97 (E")--V 4.575580 4.855682
|
|
98 (E")--V 4.575580 4.855682
|
|
99 (A1")--V 4.631675 4.762287
|
|
100 (A2')--V 4.637555 5.077563
|
|
101 (A2")--V 4.704142 4.985650
|
|
102 (E')--V 4.724490 5.146883
|
|
103 (E')--V 4.724490 5.146883
|
|
104 (A1')--V 4.853003 5.169235
|
|
105 (E')--V 4.932638 5.198373
|
|
106 (E')--V 4.932638 5.198373
|
|
107 (A2")--V 4.961156 5.435994
|
|
108 (A1')--V 5.147420 5.489716
|
|
109 (E')--V 5.203174 5.499405
|
|
110 (E')--V 5.203174 5.499405
|
|
111 (E")--V 5.237358 5.505749
|
|
112 (E")--V 5.237358 5.505749
|
|
113 (A2')--V 5.267239 5.375342
|
|
114 (E')--V 5.311355 5.584581
|
|
115 (E')--V 5.311355 5.584581
|
|
116 (A1')--V 5.319528 5.986738
|
|
117 (E")--V 5.376070 5.739400
|
|
118 (E")--V 5.376070 5.739400
|
|
119 (E")--V 5.478931 5.757791
|
|
120 (E")--V 5.478931 5.757791
|
|
121 (E')--V 5.491888 6.560210
|
|
122 (E')--V 5.491888 6.560210
|
|
123 (A1')--V 5.964037 6.418823
|
|
124 (E')--V 6.043195 6.767849
|
|
125 (E')--V 6.043195 6.767849
|
|
126 (E")--V 6.283795 6.848336
|
|
127 (E")--V 6.283795 6.848336
|
|
128 (A2")--V 6.579384 7.023851
|
|
129 (A1')--V 6.583745 8.284660
|
|
130 (A1")--V 6.650252 6.868614
|
|
131 (A2')--V 6.911918 7.403252
|
|
132 (E')--V 6.915503 7.803025
|
|
133 (E')--V 6.915503 7.803025
|
|
134 (E')--V 7.208078 8.134385
|
|
135 (E')--V 7.208078 8.134385
|
|
136 (A2")--V 7.278454 7.870167
|
|
137 (E")--V 7.334878 7.897940
|
|
138 (E")--V 7.334878 7.897940
|
|
139 (E')--V 7.523739 8.093927
|
|
140 (E')--V 7.523739 8.093927
|
|
141 (A1')--V 7.849937 8.840968
|
|
142 (A2')--V 7.986447 8.467137
|
|
143 (E')--V 8.245903 9.000400
|
|
144 (E')--V 8.245903 9.000400
|
|
145 (A2")--V 8.752367 13.317251
|
|
146 (A2')--V 8.761875 9.423251
|
|
147 (E")--V 8.768763 9.371134
|
|
148 (E")--V 8.768763 9.371134
|
|
149 (A2")--V 8.845613 10.329556
|
|
150 (E')--V 9.038308 9.628739
|
|
151 (E')--V 9.038308 9.628739
|
|
152 (A1')--V 9.426410 11.137106
|
|
153 (E")--V 9.530850 10.062133
|
|
154 (E")--V 9.530850 10.062133
|
|
155 (A1')--V 9.628540 12.893920
|
|
156 (E')--V 9.781754 10.768140
|
|
157 (E')--V 9.781754 10.768140
|
|
158 (A1")--V 9.956134 10.798834
|
|
159 (E')--V 10.103889 11.802021
|
|
160 (E')--V 10.103889 11.802021
|
|
161 (E")--V 10.118840 11.111217
|
|
162 (E")--V 10.118840 11.111217
|
|
163 (A1')--V 10.150907 11.234605
|
|
164 (A2")--V 10.233893 11.350707
|
|
165 (E')--V 10.557677 11.672862
|
|
166 (E')--V 10.557677 11.672862
|
|
167 (E")--V 10.889557 12.473384
|
|
168 (E")--V 10.889557 12.473384
|
|
169 (A1')--V 11.063057 12.415345
|
|
170 (E')--V 11.124716 12.751573
|
|
171 (E')--V 11.124716 12.751573
|
|
172 (E')--V 11.445818 13.855589
|
|
173 (E')--V 11.445818 13.855589
|
|
174 (A2')--V 11.449023 12.465371
|
|
175 (A2")--V 11.665113 12.825976
|
|
176 (E")--V 12.595671 14.758879
|
|
177 (E")--V 12.595671 14.758879
|
|
178 (A1")--V 12.721546 13.010016
|
|
179 (E')--V 12.742305 13.065352
|
|
180 (E')--V 12.742305 13.065352
|
|
181 (E")--V 12.779875 13.217532
|
|
182 (E")--V 12.779875 13.217532
|
|
183 (A2')--V 12.784125 13.205472
|
|
184 (A2")--V 12.801055 13.235476
|
|
185 (E')--V 12.816166 13.895624
|
|
186 (E')--V 12.816166 13.895624
|
|
187 (E")--V 12.836113 13.259761
|
|
188 (E")--V 12.836113 13.259761
|
|
189 (A1')--V 12.841045 13.238023
|
|
190 (E')--V 12.858028 14.564112
|
|
191 (E')--V 12.858028 14.564112
|
|
192 (E")--V 12.983633 13.375202
|
|
193 (E")--V 12.983633 13.375202
|
|
194 (A1')--V 13.021440 15.117545
|
|
195 (A1")--V 13.403977 13.862415
|
|
196 (E')--V 13.489917 13.913554
|
|
197 (E')--V 13.489917 13.913554
|
|
198 (A1')--V 13.510922 14.455843
|
|
199 (A2')--V 13.649586 14.208061
|
|
200 (E')--V 13.667099 14.216015
|
|
201 (E')--V 13.667099 14.216015
|
|
202 (A2")--V 13.807296 14.168212
|
|
203 (A1')--V 13.917799 14.622642
|
|
204 (E")--V 13.949325 14.609965
|
|
205 (E")--V 13.949325 14.609965
|
|
206 (E')--V 13.999009 14.624536
|
|
207 (E')--V 13.999009 14.624536
|
|
208 (E")--V 14.008395 14.458184
|
|
209 (E")--V 14.008395 14.458184
|
|
210 (A1")--V 14.137160 14.837941
|
|
211 (A1')--V 14.205238 15.918414
|
|
212 (E')--V 14.223424 15.189602
|
|
213 (E')--V 14.223424 15.189602
|
|
214 (E")--V 14.238964 14.820600
|
|
215 (E")--V 14.238964 14.820600
|
|
216 (A2")--V 14.296040 14.843746
|
|
217 (A2')--V 14.560322 15.163180
|
|
218 (E")--V 14.603049 15.315950
|
|
219 (E")--V 14.603049 15.315950
|
|
220 (A2")--V 14.662068 15.481579
|
|
221 (A1')--V 14.662600 15.878754
|
|
222 (E')--V 14.771032 15.594273
|
|
223 (E')--V 14.771032 15.594273
|
|
224 (A2')--V 15.043561 15.699700
|
|
225 (A1')--V 15.190396 16.241598
|
|
226 (E')--V 15.263256 16.086851
|
|
227 (E')--V 15.263256 16.086851
|
|
228 (A1")--V 15.650907 16.191443
|
|
229 (E')--V 15.680108 16.915560
|
|
230 (E')--V 15.680108 16.915560
|
|
231 (A1')--V 16.029176 17.473754
|
|
232 (E")--V 16.235797 16.777629
|
|
233 (E")--V 16.235797 16.777629
|
|
234 (E')--V 16.248973 17.772994
|
|
235 (E')--V 16.248973 17.772994
|
|
236 (A2")--V 17.241075 18.351009
|
|
237 (A2')--V 17.280678 18.133562
|
|
238 (E')--V 17.301038 18.482334
|
|
239 (E')--V 17.301038 18.482334
|
|
240 (E")--V 17.433943 18.544064
|
|
241 (E")--V 17.433943 18.544064
|
|
242 (E')--V 17.935925 18.902992
|
|
243 (E')--V 17.935925 18.902992
|
|
244 (A2")--V 17.990589 19.327728
|
|
245 (E")--V 18.240281 19.551152
|
|
246 (E")--V 18.240281 19.551152
|
|
247 (A2')--V 18.520819 19.666897
|
|
248 (E')--V 18.661093 20.954689
|
|
249 (E')--V 18.661093 20.954689
|
|
250 (A1')--V 18.944185 19.949299
|
|
251 (E')--V 19.412208 21.256531
|
|
252 (E')--V 19.412208 21.256531
|
|
253 (A1')--V 20.647339 23.160318
|
|
254 (E')--V 21.163872 23.465864
|
|
255 (E')--V 21.163872 23.465864
|
|
256 (A1')--V 41.371427 79.970203
|
|
Total kinetic energy from orbitals= 4.060225595599D+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 H(1) 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
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom -0.560178 -0.560178 1.120357
|
|
2 Atom -0.065560 0.061133 0.004427
|
|
3 Atom 0.029460 -0.033886 0.004427
|
|
4 Atom 0.029460 -0.033886 0.004427
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom -0.054860 0.000000 0.000000
|
|
4 Atom 0.054860 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa -0.5602 -75.171 -26.823 -25.074 1.0000 0.0000 0.0000
|
|
1 C(13) Bbb -0.5602 -75.171 -26.823 -25.074 0.0000 1.0000 0.0000
|
|
Bcc 1.1204 150.341 53.645 50.148 0.0000 0.0000 1.0000
|
|
|
|
Baa -0.0656 -34.980 -12.482 -11.668 1.0000 0.0000 0.0000
|
|
2 H(1) Bbb 0.0044 2.362 0.843 0.788 0.0000 0.0000 1.0000
|
|
Bcc 0.0611 32.618 11.639 10.880 0.0000 1.0000 0.0000
|
|
|
|
Baa -0.0656 -34.980 -12.482 -11.668 0.5000 0.8660 0.0000
|
|
3 H(1) Bbb 0.0044 2.362 0.843 0.788 0.0000 0.0000 1.0000
|
|
Bcc 0.0611 32.618 11.639 10.880 0.8660 -0.5000 0.0000
|
|
|
|
Baa -0.0656 -34.980 -12.482 -11.668 -0.5000 0.8660 0.0000
|
|
4 H(1) Bbb 0.0044 2.362 0.843 0.788 0.0000 0.0000 1.0000
|
|
Bcc 0.0611 32.618 11.639 10.880 0.8660 0.5000 0.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Tue Apr 2 14:03:00 2019, MaxMem= 13421772800 cpu: 28.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-5\SP\ROCCSD(T)-FC\CC-pV5Z\C1H3(2)\LOOS\02-Apr-2019\
|
|
0\\#p ROCCSD(T) cc-pV5Z pop=full gfprint\\G2\\0,2\C\H,1,1.08130823\H,1
|
|
,1.08130823,2,120.\H,1,1.08130823,2,120.,3,180.,0\\Version=ES64L-G09Re
|
|
vD.01\State=2-A2"\HF=-39.5763165\MP2=-39.7536623\MP3=-39.7685168\PUHF=
|
|
-39.5763165\PMP2-0=-39.7536623\MP4SDQ=-39.7699557\CCSD=-39.770186\CCSD
|
|
(T)=-39.7757426\RMSD=1.069e-09\PG=D03H [O(C1),3C2(H1)]\\@
|
|
|
|
|
|
IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN.
|
|
THEN GIVE UP;
|
|
THERE'S NO USE BEING A DAMN FOOL ABOUT IT.
|
|
|
|
-- W. C. FIELDS
|
|
Job cpu time: 0 days 21 hours 51 minutes 33.3 seconds.
|
|
File lengths (MBytes): RWF= 1244 Int= 0 D2E= 0 Chk= 6 Scr= 1
|
|
Normal termination of Gaussian 09 at Tue Apr 2 14:03:00 2019.
|