31357 lines
2.1 MiB
31357 lines
2.1 MiB
Entering Gaussian System, Link 0=g09
|
|
Input=HOCl.inp
|
|
Output=HOCl.out
|
|
Initial command:
|
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42440/Gau-138293.inp" -scrdir="/mnt/beegfs/tmpdir/42440/"
|
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 138294.
|
|
|
|
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,
|
|
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
|
|
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
|
|
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
|
|
|
|
******************************************
|
|
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
|
4-Apr-2019
|
|
******************************************
|
|
%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 Thu Apr 4 02:58:36 2019, MaxMem= 13421772800 cpu: 1.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
|
--
|
|
G2
|
|
--
|
|
Symbolic Z-matrix:
|
|
Charge = 0 Multiplicity = 1
|
|
O
|
|
H 1 OH
|
|
Cl 1 OCl 2 HOCl
|
|
Variables:
|
|
OH 0.96805
|
|
OCl 1.70746
|
|
HOCl 102.46612
|
|
|
|
NAtoms= 3 NQM= 3 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
|
|
IAtWgt= 16 1 35
|
|
AtmWgt= 15.9949146 1.0078250 34.9688527
|
|
NucSpn= 0 1 3
|
|
AtZEff= 0.0000000 0.0000000 0.0000000
|
|
NQMom= 0.0000000 0.0000000 -8.1650000
|
|
NMagM= 0.0000000 2.7928460 0.8218740
|
|
AtZNuc= 8.0000000 1.0000000 17.0000000
|
|
Leave Link 101 at Thu Apr 4 02:58:36 2019, MaxMem= 13421772800 cpu: 1.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
|
Input orientation:
|
|
---------------------------------------------------------------------
|
|
Center Atomic Atomic Coordinates (Angstroms)
|
|
Number Number Type X Y Z
|
|
---------------------------------------------------------------------
|
|
1 8 0 0.000000 0.000000 0.000000
|
|
2 1 0 0.000000 0.000000 0.968046
|
|
3 17 0 1.667202 0.000000 -0.368576
|
|
---------------------------------------------------------------------
|
|
Distance matrix (angstroms):
|
|
1 2 3
|
|
1 O 0.000000
|
|
2 H 0.968046 0.000000
|
|
3 Cl 1.707457 2.136849 0.000000
|
|
Stoichiometry ClHO
|
|
Framework group CS[SG(ClHO)]
|
|
Deg. of freedom 3
|
|
Full point group CS NOp 2
|
|
Largest Abelian subgroup CS NOp 2
|
|
Largest concise Abelian subgroup C1 NOp 1
|
|
Standard orientation:
|
|
---------------------------------------------------------------------
|
|
Center Atomic Atomic Coordinates (Angstroms)
|
|
Number Number Type X Y Z
|
|
---------------------------------------------------------------------
|
|
1 8 0 0.036355 1.108377 0.000000
|
|
2 1 0 -0.908869 1.317342 0.000000
|
|
3 17 0 0.036355 -0.599080 0.000000
|
|
---------------------------------------------------------------------
|
|
Rotational constants (GHZ): 606.9511164 14.8946179 14.5378580
|
|
Leave Link 202 at Thu Apr 4 02:58:36 2019, MaxMem= 13421772800 cpu: 0.2
|
|
(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: 23 primitive shells out of 142 were deleted.
|
|
AO basis set (Overlap normalization):
|
|
Atom O1 Shell 1 S 9 bf 1 - 1 0.068700529445 2.094529639633 0.000000000000
|
|
0.1642000000D+06 0.4491125664D-04
|
|
0.2459000000D+05 0.3616241695D-03
|
|
0.5592000000D+04 0.1883394278D-02
|
|
0.1582000000D+04 0.7883170888D-02
|
|
0.5161000000D+03 0.2799225967D-01
|
|
0.1872000000D+03 0.8371422459D-01
|
|
0.7393000000D+02 0.2063506539D+00
|
|
0.3122000000D+02 0.3768974880D+00
|
|
0.1381000000D+02 0.4149014015D+00
|
|
Atom O1 Shell 2 S 7 bf 2 - 2 0.068700529445 2.094529639633 0.000000000000
|
|
0.1582000000D+04 -0.4284533954D-04
|
|
0.5161000000D+03 -0.2714396795D-03
|
|
0.1872000000D+03 -0.2950260819D-02
|
|
0.7393000000D+02 -0.1633497889D-01
|
|
0.3122000000D+02 -0.8525269497D-01
|
|
0.1381000000D+02 -0.2939748971D+00
|
|
0.6256000000D+01 -0.6542666235D+00
|
|
Atom O1 Shell 3 S 1 bf 3 - 3 0.068700529445 2.094529639633 0.000000000000
|
|
0.2776000000D+01 0.1000000000D+01
|
|
Atom O1 Shell 4 S 1 bf 4 - 4 0.068700529445 2.094529639633 0.000000000000
|
|
0.1138000000D+01 0.1000000000D+01
|
|
Atom O1 Shell 5 S 1 bf 5 - 5 0.068700529445 2.094529639633 0.000000000000
|
|
0.4600000000D+00 0.1000000000D+01
|
|
Atom O1 Shell 6 S 1 bf 6 - 6 0.068700529445 2.094529639633 0.000000000000
|
|
0.1829000000D+00 0.1000000000D+01
|
|
Atom O1 Shell 7 P 4 bf 7 - 9 0.068700529445 2.094529639633 0.000000000000
|
|
0.1955000000D+03 0.6274451512D-02
|
|
0.4616000000D+02 0.5049634833D-01
|
|
0.1458000000D+02 0.2389349411D+00
|
|
0.5296000000D+01 0.7889610158D+00
|
|
Atom O1 Shell 8 P 1 bf 10 - 12 0.068700529445 2.094529639633 0.000000000000
|
|
0.2094000000D+01 0.1000000000D+01
|
|
Atom O1 Shell 9 P 1 bf 13 - 15 0.068700529445 2.094529639633 0.000000000000
|
|
0.8471000000D+00 0.1000000000D+01
|
|
Atom O1 Shell 10 P 1 bf 16 - 18 0.068700529445 2.094529639633 0.000000000000
|
|
0.3368000000D+00 0.1000000000D+01
|
|
Atom O1 Shell 11 P 1 bf 19 - 21 0.068700529445 2.094529639633 0.000000000000
|
|
0.1285000000D+00 0.1000000000D+01
|
|
Atom O1 Shell 12 D 1 bf 22 - 26 0.068700529445 2.094529639633 0.000000000000
|
|
0.5879000000D+01 0.1000000000D+01
|
|
Atom O1 Shell 13 D 1 bf 27 - 31 0.068700529445 2.094529639633 0.000000000000
|
|
0.2307000000D+01 0.1000000000D+01
|
|
Atom O1 Shell 14 D 1 bf 32 - 36 0.068700529445 2.094529639633 0.000000000000
|
|
0.9050000000D+00 0.1000000000D+01
|
|
Atom O1 Shell 15 D 1 bf 37 - 41 0.068700529445 2.094529639633 0.000000000000
|
|
0.3550000000D+00 0.1000000000D+01
|
|
Atom O1 Shell 16 F 1 bf 42 - 48 0.068700529445 2.094529639633 0.000000000000
|
|
0.4016000000D+01 0.1000000000D+01
|
|
Atom O1 Shell 17 F 1 bf 49 - 55 0.068700529445 2.094529639633 0.000000000000
|
|
0.1554000000D+01 0.1000000000D+01
|
|
Atom O1 Shell 18 F 1 bf 56 - 62 0.068700529445 2.094529639633 0.000000000000
|
|
0.6010000000D+00 0.1000000000D+01
|
|
Atom O1 Shell 19 G 1 bf 63 - 71 0.068700529445 2.094529639633 0.000000000000
|
|
0.3350000000D+01 0.1000000000D+01
|
|
Atom O1 Shell 20 G 1 bf 72 - 80 0.068700529445 2.094529639633 0.000000000000
|
|
0.1189000000D+01 0.1000000000D+01
|
|
Atom O1 Shell 21 H 1 bf 81 - 91 0.068700529445 2.094529639633 0.000000000000
|
|
0.2319000000D+01 0.1000000000D+01
|
|
Atom H2 Shell 22 S 4 bf 92 - 92 -1.717513236135 2.489415791853 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 -1.717513236135 2.489415791853 0.000000000000
|
|
0.1283000000D+01 0.1000000000D+01
|
|
Atom H2 Shell 24 S 1 bf 94 - 94 -1.717513236135 2.489415791853 0.000000000000
|
|
0.4655000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 25 S 1 bf 95 - 95 -1.717513236135 2.489415791853 0.000000000000
|
|
0.1811000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 26 S 1 bf 96 - 96 -1.717513236135 2.489415791853 0.000000000000
|
|
0.7279000000D-01 0.1000000000D+01
|
|
Atom H2 Shell 27 P 1 bf 97 - 99 -1.717513236135 2.489415791853 0.000000000000
|
|
0.4516000000D+01 0.1000000000D+01
|
|
Atom H2 Shell 28 P 1 bf 100 - 102 -1.717513236135 2.489415791853 0.000000000000
|
|
0.1712000000D+01 0.1000000000D+01
|
|
Atom H2 Shell 29 P 1 bf 103 - 105 -1.717513236135 2.489415791853 0.000000000000
|
|
0.6490000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 30 P 1 bf 106 - 108 -1.717513236135 2.489415791853 0.000000000000
|
|
0.2460000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 31 D 1 bf 109 - 113 -1.717513236135 2.489415791853 0.000000000000
|
|
0.2950000000D+01 0.1000000000D+01
|
|
Atom H2 Shell 32 D 1 bf 114 - 118 -1.717513236135 2.489415791853 0.000000000000
|
|
0.1206000000D+01 0.1000000000D+01
|
|
Atom H2 Shell 33 D 1 bf 119 - 123 -1.717513236135 2.489415791853 0.000000000000
|
|
0.4930000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 34 F 1 bf 124 - 130 -1.717513236135 2.489415791853 0.000000000000
|
|
0.2506000000D+01 0.1000000000D+01
|
|
Atom H2 Shell 35 F 1 bf 131 - 137 -1.717513236135 2.489415791853 0.000000000000
|
|
0.8750000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 36 G 1 bf 138 - 146 -1.717513236135 2.489415791853 0.000000000000
|
|
0.2358000000D+01 0.1000000000D+01
|
|
Atom Cl3 Shell 37 S 14 bf 147 - 147 0.068700529445 -1.132097229936 0.000000000000
|
|
0.6410000000D+07 0.1810851441D-05
|
|
0.9596000000D+06 0.1411716041D-04
|
|
0.2183000000D+06 0.7427763798D-04
|
|
0.6181000000D+05 0.3142887500D-03
|
|
0.2014000000D+05 0.1147000712D-02
|
|
0.7264000000D+04 0.3740761729D-02
|
|
0.2832000000D+04 0.1110018204D-01
|
|
0.1175000000D+04 0.3013007282D-01
|
|
0.5126000000D+03 0.7395026729D-01
|
|
0.2330000000D+03 0.1583292110D+00
|
|
0.1095000000D+03 0.2748614107D+00
|
|
0.5286000000D+02 0.3341481939D+00
|
|
0.2584000000D+02 0.2176066990D+00
|
|
0.1217000000D+02 0.4583308183D-01
|
|
Atom Cl3 Shell 38 S 10 bf 148 - 148 0.068700529445 -1.132097229936 0.000000000000
|
|
0.7264000000D+04 -0.1531844126D-04
|
|
0.2832000000D+04 -0.8510548511D-04
|
|
0.1175000000D+04 -0.7029478754D-03
|
|
0.5126000000D+03 -0.3647166799D-02
|
|
0.2330000000D+03 -0.1836975389D-01
|
|
0.1095000000D+03 -0.6818969847D-01
|
|
0.5286000000D+02 -0.1938323410D+00
|
|
0.2584000000D+02 -0.2427691018D+00
|
|
0.1217000000D+02 0.2298043312D+00
|
|
0.6030000000D+01 0.1014328801D+01
|
|
Atom Cl3 Shell 39 S 8 bf 149 - 149 0.068700529445 -1.132097229936 0.000000000000
|
|
0.1175000000D+04 -0.3032320524D-04
|
|
0.2330000000D+03 -0.2680943790D-03
|
|
0.1095000000D+03 0.2698308928D-03
|
|
0.5286000000D+02 0.9829141269D-03
|
|
0.2584000000D+02 0.9661462655D-02
|
|
0.1217000000D+02 -0.1193898360D-01
|
|
0.6030000000D+01 -0.1691765591D+00
|
|
0.3012000000D+01 -0.8391893640D+00
|
|
Atom Cl3 Shell 40 S 1 bf 150 - 150 0.068700529445 -1.132097229936 0.000000000000
|
|
0.1511000000D+01 0.1000000000D+01
|
|
Atom Cl3 Shell 41 S 1 bf 151 - 151 0.068700529445 -1.132097229936 0.000000000000
|
|
0.6604000000D+00 0.1000000000D+01
|
|
Atom Cl3 Shell 42 S 1 bf 152 - 152 0.068700529445 -1.132097229936 0.000000000000
|
|
0.2926000000D+00 0.1000000000D+01
|
|
Atom Cl3 Shell 43 S 1 bf 153 - 153 0.068700529445 -1.132097229936 0.000000000000
|
|
0.1254000000D+00 0.1000000000D+01
|
|
Atom Cl3 Shell 44 P 7 bf 154 - 156 0.068700529445 -1.132097229936 0.000000000000
|
|
0.2548000000D+04 0.8579271299D-03
|
|
0.6037000000D+03 0.7448087092D-02
|
|
0.1956000000D+03 0.3850638692D-01
|
|
0.7415000000D+02 0.1392761122D+00
|
|
0.3094000000D+02 0.3143021207D+00
|
|
0.1369000000D+02 0.4451546278D+00
|
|
0.2878000000D+01 0.3222883329D+00
|
|
Atom Cl3 Shell 45 P 6 bf 157 - 159 0.068700529445 -1.132097229936 0.000000000000
|
|
0.1956000000D+03 -0.7729194041D-03
|
|
0.7415000000D+02 -0.7928153453D-02
|
|
0.3094000000D+02 -0.6127451001D-01
|
|
0.1369000000D+02 -0.2121652293D+00
|
|
0.6229000000D+01 -0.5414739435D+00
|
|
0.2878000000D+01 -0.2866139715D+00
|
|
Atom Cl3 Shell 46 P 1 bf 160 - 162 0.068700529445 -1.132097229936 0.000000000000
|
|
0.1282000000D+01 0.1000000000D+01
|
|
Atom Cl3 Shell 47 P 1 bf 163 - 165 0.068700529445 -1.132097229936 0.000000000000
|
|
0.5641000000D+00 0.1000000000D+01
|
|
Atom Cl3 Shell 48 P 1 bf 166 - 168 0.068700529445 -1.132097229936 0.000000000000
|
|
0.2348000000D+00 0.1000000000D+01
|
|
Atom Cl3 Shell 49 P 1 bf 169 - 171 0.068700529445 -1.132097229936 0.000000000000
|
|
0.9312000000D-01 0.1000000000D+01
|
|
Atom Cl3 Shell 50 D 1 bf 172 - 176 0.068700529445 -1.132097229936 0.000000000000
|
|
0.2500000000D+00 0.1000000000D+01
|
|
Atom Cl3 Shell 51 D 1 bf 177 - 181 0.068700529445 -1.132097229936 0.000000000000
|
|
0.6180000000D+00 0.1000000000D+01
|
|
Atom Cl3 Shell 52 D 1 bf 182 - 186 0.068700529445 -1.132097229936 0.000000000000
|
|
0.1529000000D+01 0.1000000000D+01
|
|
Atom Cl3 Shell 53 D 1 bf 187 - 191 0.068700529445 -1.132097229936 0.000000000000
|
|
0.3781000000D+01 0.1000000000D+01
|
|
Atom Cl3 Shell 54 F 1 bf 192 - 198 0.068700529445 -1.132097229936 0.000000000000
|
|
0.3200000000D+00 0.1000000000D+01
|
|
Atom Cl3 Shell 55 F 1 bf 199 - 205 0.068700529445 -1.132097229936 0.000000000000
|
|
0.6560000000D+00 0.1000000000D+01
|
|
Atom Cl3 Shell 56 F 1 bf 206 - 212 0.068700529445 -1.132097229936 0.000000000000
|
|
0.1345000000D+01 0.1000000000D+01
|
|
Atom Cl3 Shell 57 G 1 bf 213 - 221 0.068700529445 -1.132097229936 0.000000000000
|
|
0.5560000000D+00 0.1000000000D+01
|
|
Atom Cl3 Shell 58 G 1 bf 222 - 230 0.068700529445 -1.132097229936 0.000000000000
|
|
0.1302000000D+01 0.1000000000D+01
|
|
Atom Cl3 Shell 59 H 1 bf 231 - 241 0.068700529445 -1.132097229936 0.000000000000
|
|
0.1053000000D+01 0.1000000000D+01
|
|
There are 209 symmetry adapted cartesian basis functions of A' symmetry.
|
|
There are 117 symmetry adapted cartesian basis functions of A" symmetry.
|
|
There are 150 symmetry adapted basis functions of A' symmetry.
|
|
There are 91 symmetry adapted basis functions of A" symmetry.
|
|
241 basis functions, 414 primitive gaussians, 326 cartesian basis functions
|
|
13 alpha electrons 13 beta electrons
|
|
nuclear repulsion energy 50.7323796550 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= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
|
Integral buffers will be 131072 words long.
|
|
Raffenetti 2 integral format.
|
|
Two-electron integral symmetry is turned on.
|
|
Leave Link 301 at Thu Apr 4 02:58:36 2019, MaxMem= 13421772800 cpu: 1.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
|
One-electron integrals computed using PRISM.
|
|
NBasis= 241 RedAO= T EigKep= 8.81D-05 NBF= 150 91
|
|
NBsUse= 241 1.00D-06 EigRej= -1.00D+00 NBFU= 150 91
|
|
Leave Link 302 at Thu Apr 4 02:58:37 2019, MaxMem= 13421772800 cpu: 7.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
DipDrv: MaxL=1.
|
|
Leave Link 303 at Thu Apr 4 02:58:37 2019, MaxMem= 13421772800 cpu: 1.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 7.28D-02 ExpMax= 6.41D+06 ExpMxC= 2.83D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
|
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
Harris En= -534.543128440303
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A')
|
|
(A") (A') (A")
|
|
Virtual (A') (A') (A') (A') (A") (A') (A') (A') (A") (A")
|
|
(A') (A') (A") (A') (A") (A') (A') (A') (A') (A')
|
|
(A") (A') (A") (A') (A") (A') (A') (A") (A') (A')
|
|
(A") (A") (A') (A") (A') (A') (A") (A') (A') (A')
|
|
(A") (A') (A") (A') (A") (A') (A') (A") (A') (A')
|
|
(A') (A") (A') (A") (A') (A") (A') (A') (A") (A')
|
|
(A') (A") (A') (A') (A") (A") (A') (A") (A') (A')
|
|
(A") (A') (A") (A') (A') (A') (A") (A") (A') (A')
|
|
(A') (A') (A") (A") (A') (A') (A") (A') (A') (A")
|
|
(A") (A') (A") (A') (A') (A') (A") (A") (A') (A')
|
|
(A') (A") (A') (A') (A") (A") (A') (A') (A') (A")
|
|
(A') (A") (A') (A") (A') (A') (A") (A") (A') (A")
|
|
(A') (A") (A') (A') (A') (A') (A") (A") (A') (A')
|
|
(A') (A") (A") (A') (A") (A') (A") (A') (A') (A")
|
|
(A') (A") (A") (A') (A') (A") (A') (A") (A') (A')
|
|
(A') (A') (A") (A') (A') (A") (A') (A") (A') (A")
|
|
(A') (A') (A') (A") (A') (A") (A') (A") (A') (A')
|
|
(A") (A") (A') (A') (A") (A') (A") (A') (A') (A")
|
|
(A') (A") (A') (A") (A') (A') (A") (A") (A') (A')
|
|
(A") (A') (A') (A") (A') (A") (A') (A") (A') (A')
|
|
(A') (A") (A') (A') (A") (A') (A") (A') (A") (A')
|
|
(A") (A') (A") (A') (A') (A") (A') (A") (A') (A")
|
|
(A') (A') (A') (A") (A') (A') (A') (A')
|
|
The electronic state of the initial guess is 1-A'.
|
|
Leave Link 401 at Thu Apr 4 02:58:37 2019, MaxMem= 13421772800 cpu: 14.7
|
|
(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=640823396.
|
|
IVT= 347527 IEndB= 347527 NGot= 13421772800 MDV= 12994421037
|
|
LenX= 12994421037 LenY= 12994314320
|
|
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= 29161 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -534.850314970959
|
|
DIIS: error= 4.30D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -534.850314970959 IErMin= 1 ErrMin= 4.30D-02
|
|
ErrMax= 4.30D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-01 BMatP= 3.79D-01
|
|
IDIUse=3 WtCom= 5.70D-01 WtEn= 4.30D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.552 Goal= None Shift= 0.000
|
|
GapD= 0.552 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=8.20D-04 MaxDP=3.01D-02 OVMax= 1.04D-01
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -534.905891096644 Delta-E= -0.055576125685 Rises=F Damp=F
|
|
DIIS: error= 1.90D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -534.905891096644 IErMin= 2 ErrMin= 1.90D-02
|
|
ErrMax= 1.90D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-02 BMatP= 3.79D-01
|
|
IDIUse=3 WtCom= 8.10D-01 WtEn= 1.90D-01
|
|
Coeff-Com: 0.151D+00 0.849D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: 0.122D+00 0.878D+00
|
|
Gap= 0.580 Goal= None Shift= 0.000
|
|
RMSDP=4.28D-04 MaxDP=2.19D-02 DE=-5.56D-02 OVMax= 7.64D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -534.923998915605 Delta-E= -0.018107818961 Rises=F Damp=F
|
|
DIIS: error= 9.63D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -534.923998915605 IErMin= 3 ErrMin= 9.63D-03
|
|
ErrMax= 9.63D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-02 BMatP= 4.33D-02
|
|
IDIUse=3 WtCom= 9.04D-01 WtEn= 9.63D-02
|
|
Coeff-Com: -0.284D-01 0.346D+00 0.682D+00
|
|
Coeff-En: 0.000D+00 0.179D+00 0.821D+00
|
|
Coeff: -0.257D-01 0.330D+00 0.696D+00
|
|
Gap= 0.521 Goal= None Shift= 0.000
|
|
RMSDP=1.65D-04 MaxDP=7.40D-03 DE=-1.81D-02 OVMax= 3.30D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -534.932761986998 Delta-E= -0.008763071393 Rises=F Damp=F
|
|
DIIS: error= 9.84D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -534.932761986998 IErMin= 4 ErrMin= 9.84D-04
|
|
ErrMax= 9.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.10D-05 BMatP= 1.34D-02
|
|
IDIUse=3 WtCom= 9.90D-01 WtEn= 9.84D-03
|
|
Coeff-Com: -0.383D-02 0.704D-02 0.742D-01 0.923D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.379D-02 0.697D-02 0.735D-01 0.923D+00
|
|
Gap= 0.516 Goal= None Shift= 0.000
|
|
RMSDP=2.09D-05 MaxDP=9.52D-04 DE=-8.76D-03 OVMax= 2.53D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -534.932843563703 Delta-E= -0.000081576705 Rises=F Damp=F
|
|
DIIS: error= 3.05D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -534.932843563703 IErMin= 5 ErrMin= 3.05D-04
|
|
ErrMax= 3.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.02D-06 BMatP= 9.10D-05
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.05D-03
|
|
Coeff-Com: 0.255D-02-0.288D-01-0.570D-01-0.806D-01 0.116D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.254D-02-0.287D-01-0.568D-01-0.803D-01 0.116D+01
|
|
Gap= 0.515 Goal= None Shift= 0.000
|
|
RMSDP=1.18D-05 MaxDP=5.13D-04 DE=-8.16D-05 OVMax= 1.68D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -534.932857266060 Delta-E= -0.000013702356 Rises=F Damp=F
|
|
DIIS: error= 8.20D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -534.932857266060 IErMin= 6 ErrMin= 8.20D-05
|
|
ErrMax= 8.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-07 BMatP= 6.02D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.282D-03 0.504D-02 0.858D-02-0.617D-01-0.231D+00 0.128D+01
|
|
Coeff: -0.282D-03 0.504D-02 0.858D-02-0.617D-01-0.231D+00 0.128D+01
|
|
Gap= 0.515 Goal= None Shift= 0.000
|
|
RMSDP=5.06D-06 MaxDP=1.94D-04 DE=-1.37D-05 OVMax= 7.37D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -534.932859311362 Delta-E= -0.000002045302 Rises=F Damp=F
|
|
DIIS: error= 2.35D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -534.932859311362 IErMin= 7 ErrMin= 2.35D-05
|
|
ErrMax= 2.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.41D-08 BMatP= 6.70D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.132D-03 0.701D-03 0.333D-02 0.388D-01-0.788D-01-0.382D+00
|
|
Coeff-Com: 0.142D+01
|
|
Coeff: -0.132D-03 0.701D-03 0.333D-02 0.388D-01-0.788D-01-0.382D+00
|
|
Coeff: 0.142D+01
|
|
Gap= 0.515 Goal= None Shift= 0.000
|
|
RMSDP=2.21D-06 MaxDP=8.21D-05 DE=-2.05D-06 OVMax= 3.15D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -534.932859578814 Delta-E= -0.000000267452 Rises=F Damp=F
|
|
DIIS: error= 7.22D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -534.932859578814 IErMin= 8 ErrMin= 7.22D-06
|
|
ErrMax= 7.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-09 BMatP= 7.41D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.372D-04-0.408D-03-0.105D-02-0.542D-02 0.324D-01 0.184D-01
|
|
Coeff-Com: -0.353D+00 0.131D+01
|
|
Coeff: 0.372D-04-0.408D-03-0.105D-02-0.542D-02 0.324D-01 0.184D-01
|
|
Coeff: -0.353D+00 0.131D+01
|
|
Gap= 0.515 Goal= None Shift= 0.000
|
|
RMSDP=4.94D-07 MaxDP=1.88D-05 DE=-2.67D-07 OVMax= 1.02D-04
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -534.932859596737 Delta-E= -0.000000017923 Rises=F Damp=F
|
|
DIIS: error= 2.83D-06 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -534.932859596737 IErMin= 9 ErrMin= 2.83D-06
|
|
ErrMax= 2.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.47D-10 BMatP= 4.08D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.192D-04-0.122D-03-0.454D-03-0.501D-02 0.981D-02 0.444D-01
|
|
Coeff-Com: -0.166D+00-0.203D-01 0.114D+01
|
|
Coeff: 0.192D-04-0.122D-03-0.454D-03-0.501D-02 0.981D-02 0.444D-01
|
|
Coeff: -0.166D+00-0.203D-01 0.114D+01
|
|
Gap= 0.515 Goal= None Shift= 0.000
|
|
RMSDP=1.89D-07 MaxDP=7.52D-06 DE=-1.79D-08 OVMax= 4.31D-05
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -534.932859599540 Delta-E= -0.000000002803 Rises=F Damp=F
|
|
DIIS: error= 1.11D-06 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -534.932859599540 IErMin=10 ErrMin= 1.11D-06
|
|
ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-10 BMatP= 7.47D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.947D-05 0.982D-04 0.255D-03 0.151D-02-0.647D-02-0.753D-02
|
|
Coeff-Com: 0.733D-01-0.146D+00-0.409D+00 0.149D+01
|
|
Coeff: -0.947D-05 0.982D-04 0.255D-03 0.151D-02-0.647D-02-0.753D-02
|
|
Coeff: 0.733D-01-0.146D+00-0.409D+00 0.149D+01
|
|
Gap= 0.515 Goal= None Shift= 0.000
|
|
RMSDP=1.04D-07 MaxDP=4.47D-06 DE=-2.80D-09 OVMax= 2.50D-05
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -534.932859600144 Delta-E= -0.000000000604 Rises=F Damp=F
|
|
DIIS: error= 2.33D-07 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -534.932859600144 IErMin=11 ErrMin= 2.33D-07
|
|
ErrMax= 2.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-12 BMatP= 1.01D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.233D-05-0.310D-04-0.776D-04-0.138D-03 0.194D-02-0.738D-03
|
|
Coeff-Com: -0.170D-01 0.736D-01 0.226D-01-0.578D+00 0.150D+01
|
|
Coeff: 0.233D-05-0.310D-04-0.776D-04-0.138D-03 0.194D-02-0.738D-03
|
|
Coeff: -0.170D-01 0.736D-01 0.226D-01-0.578D+00 0.150D+01
|
|
Gap= 0.515 Goal= None Shift= 0.000
|
|
RMSDP=3.55D-08 MaxDP=1.50D-06 DE=-6.04D-10 OVMax= 7.33D-06
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
E= -534.932859600173 Delta-E= -0.000000000029 Rises=F Damp=F
|
|
DIIS: error= 5.63D-08 at cycle 12 NSaved= 12.
|
|
NSaved=12 IEnMin=12 EnMin= -534.932859600173 IErMin=12 ErrMin= 5.63D-08
|
|
ErrMax= 5.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-13 BMatP= 9.49D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.245D-07 0.182D-05 0.366D-05-0.780D-04-0.534D-04 0.642D-03
|
|
Coeff-Com: -0.761D-03-0.735D-02 0.163D-01 0.568D-01-0.387D+00 0.132D+01
|
|
Coeff: -0.245D-07 0.182D-05 0.366D-05-0.780D-04-0.534D-04 0.642D-03
|
|
Coeff: -0.761D-03-0.735D-02 0.163D-01 0.568D-01-0.387D+00 0.132D+01
|
|
Gap= 0.515 Goal= None Shift= 0.000
|
|
RMSDP=7.28D-09 MaxDP=3.97D-07 DE=-2.91D-11 OVMax= 1.20D-06
|
|
|
|
SCF Done: E(ROHF) = -534.932859600 A.U. after 12 cycles
|
|
NFock= 12 Conv=0.73D-08 -V/T= 2.0003
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 5.347783220656D+02 PE=-1.374736165706D+03 EE= 2.542926043852D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Thu Apr 4 02:58:56 2019, MaxMem= 13421772800 cpu: 435.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 7.28D-02 ExpMax= 6.41D+06 ExpMxC= 2.83D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
DSYEVD-2 returned Info= 4323 IAlg= 4 N= 91 NDim= 91 NE2= 141279284 trying DSYEV.
|
|
Largest valence mixing into a core orbital is 4.11D-04
|
|
Largest core mixing into a valence orbital is 1.48D-04
|
|
Largest valence mixing into a core orbital is 4.11D-04
|
|
Largest core mixing into a valence orbital is 1.48D-04
|
|
Range of M.O.s used for correlation: 7 241
|
|
NBasis= 241 NAE= 13 NBE= 13 NFC= 6 NFV= 0
|
|
NROrb= 235 NOA= 7 NOB= 7 NVA= 228 NVB= 228
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.26307120D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.26307120D+02
|
|
|
|
Singles contribution to E2= -0.3406592431D-13
|
|
Leave Link 801 at Thu Apr 4 02:59:05 2019, MaxMem= 13421772800 cpu: 213.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 7 LenV= 13419845096
|
|
LASXX= 22322279 LTotXX= 22322279 LenRXX= 22322279
|
|
LTotAB= 22650420 MaxLAS= 87680145 LenRXY= 87680145
|
|
NonZer= 90129550 LenScr= 135659520 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 245661944
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=1 Pass 1: I= 1 to 7.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 7 LenV= 13419845096
|
|
LASXX= 22322279 LTotXX= 22322279 LenRXX= 87680145
|
|
LTotAB= 21318284 MaxLAS= 87680145 LenRXY= 21318284
|
|
NonZer= 90129550 LenScr= 135659520 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 244657949
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=2 Pass 1: I= 1 to 7.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.1762866137D-01 E2= -0.5800576587D-01
|
|
alpha-beta T2 = 0.1034285629D+00 E2= -0.3784813365D+00
|
|
beta-beta T2 = 0.1762866137D-01 E2= -0.5800576587D-01
|
|
ANorm= 0.1067092257D+01
|
|
E2 = -0.4944928683D+00 EUMP2 = -0.53542735246844D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.53493285960D+03 E(PMP2)= -0.53542735247D+03
|
|
Leave Link 804 at Thu Apr 4 03:01:18 2019, MaxMem= 13421772800 cpu: 3195.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
Frozen-core window: NFC= 6 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=640477647.
|
|
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= 29161 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
MP4(R+Q)= 0.24410522D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.3033409D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4813727503
|
|
E3= -0.10932807D-01 EROMP3= -0.53543828528D+03
|
|
E4(SDQ)= -0.18584286D-02 ROMP4(SDQ)= -0.53544014370D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.48101515 E(Corr)= -535.41387475
|
|
NORM(A)= 0.10623999D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 4.9480192D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4843927520
|
|
DE(Corr)= -0.49198842 E(CORR)= -535.42484803 Delta=-1.10D-02
|
|
NORM(A)= 0.10636068D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.6891164D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4949151525
|
|
DE(Corr)= -0.49548405 E(CORR)= -535.42834366 Delta=-3.50D-03
|
|
NORM(A)= 0.10682716D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 2.2806263D-01 conv= 1.00D-05.
|
|
RLE energy= -0.5073945781
|
|
DE(Corr)= -0.49942602 E(CORR)= -535.43228562 Delta=-3.94D-03
|
|
NORM(A)= 0.10764769D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.7445136D-02 conv= 1.00D-05.
|
|
RLE energy= -0.5053876622
|
|
DE(Corr)= -0.50684618 E(CORR)= -535.43970578 Delta=-7.42D-03
|
|
NORM(A)= 0.10752460D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.3558528D-02 conv= 1.00D-05.
|
|
RLE energy= -0.5060193168
|
|
DE(Corr)= -0.50563924 E(CORR)= -535.43849884 Delta= 1.21D-03
|
|
NORM(A)= 0.10757466D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.8983028D-03 conv= 1.00D-05.
|
|
RLE energy= -0.5060086976
|
|
DE(Corr)= -0.50601090 E(CORR)= -535.43887050 Delta=-3.72D-04
|
|
NORM(A)= 0.10757601D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 7.9275989D-04 conv= 1.00D-05.
|
|
RLE energy= -0.5060123176
|
|
DE(Corr)= -0.50601551 E(CORR)= -535.43887511 Delta=-4.61D-06
|
|
NORM(A)= 0.10757605D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.7526725D-04 conv= 1.00D-05.
|
|
RLE energy= -0.5060114092
|
|
DE(Corr)= -0.50600939 E(CORR)= -535.43886899 Delta= 6.12D-06
|
|
NORM(A)= 0.10757615D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.5867454D-04 conv= 1.00D-05.
|
|
RLE energy= -0.5060115651
|
|
DE(Corr)= -0.50601107 E(CORR)= -535.43887067 Delta=-1.67D-06
|
|
NORM(A)= 0.10757620D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 9.1992956D-05 conv= 1.00D-05.
|
|
RLE energy= -0.5060113716
|
|
DE(Corr)= -0.50601103 E(CORR)= -535.43887063 Delta= 3.40D-08
|
|
NORM(A)= 0.10757625D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 4.4585007D-05 conv= 1.00D-05.
|
|
RLE energy= -0.5060116174
|
|
DE(Corr)= -0.50601156 E(CORR)= -535.43887116 Delta=-5.24D-07
|
|
NORM(A)= 0.10757627D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 2.1619220D-05 conv= 1.00D-05.
|
|
RLE energy= -0.5060115739
|
|
DE(Corr)= -0.50601151 E(CORR)= -535.43887111 Delta= 4.47D-08
|
|
NORM(A)= 0.10757628D+01
|
|
Iteration Nr. 14
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 9.7945612D-06 conv= 1.00D-05.
|
|
RLE energy= -0.5060115905
|
|
DE(Corr)= -0.50601159 E(CORR)= -535.43887119 Delta=-7.81D-08
|
|
NORM(A)= 0.10757629D+01
|
|
CI/CC converged in 14 iterations to DelEn=-7.81D-08 Conv= 1.00D-07 ErrA1= 9.79D-06 Conv= 1.00D-05
|
|
Largest amplitude= 4.04D-02
|
|
Time for triples= 62498.21 seconds.
|
|
T4(CCSD)= -0.23172681D-01
|
|
T5(CCSD)= 0.56289734D-03
|
|
CCSD(T)= -0.53546148098D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Thu Apr 4 03:54:46 2019, MaxMem= 13421772800 cpu: 74535.5
|
|
(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 (A') (A') (A') (A') (A') (A") (A') (A') (A') (A")
|
|
(A') (A') (A")
|
|
Virtual (A') (A') (A') (A") (A') (A') (A') (A') (A") (A')
|
|
(A") (A') (A') (A") (A") (A') (A') (A') (A') (A')
|
|
(A") (A') (A") (A') (A") (A') (A') (A") (A') (A')
|
|
(A") (A") (A') (A') (A") (A') (A") (A') (A') (A')
|
|
(A") (A') (A") (A') (A") (A') (A') (A") (A') (A')
|
|
(A') (A") (A') (A") (A') (A") (A') (A") (A') (A')
|
|
(A') (A") (A') (A') (A") (A") (A') (A") (A') (A')
|
|
(A") (A') (A') (A") (A') (A') (A") (A') (A") (A')
|
|
(A') (A") (A') (A') (A") (A') (A") (A') (A') (A")
|
|
(A') (A") (A") (A') (A') (A') (A") (A") (A') (A')
|
|
(A') (A") (A') (A') (A") (A") (A') (A') (A") (A')
|
|
(A') (A") (A') (A') (A") (A") (A') (A") (A') (A")
|
|
(A') (A") (A') (A') (A') (A') (A") (A") (A') (A')
|
|
(A") (A') (A") (A') (A") (A') (A") (A') (A') (A")
|
|
(A') (A") (A') (A") (A') (A") (A') (A") (A') (A')
|
|
(A') (A') (A") (A') (A') (A") (A') (A") (A') (A")
|
|
(A') (A') (A') (A") (A') (A") (A") (A') (A') (A")
|
|
(A') (A") (A') (A') (A") (A') (A") (A') (A') (A")
|
|
(A') (A") (A') (A') (A") (A') (A") (A') (A") (A')
|
|
(A") (A') (A") (A') (A') (A") (A') (A") (A') (A')
|
|
(A') (A") (A') (A') (A") (A') (A") (A') (A") (A')
|
|
(A") (A') (A") (A') (A') (A") (A') (A") (A') (A")
|
|
(A') (A') (A') (A") (A') (A') (A') (A')
|
|
The electronic state is 1-A'.
|
|
Alpha occ. eigenvalues -- -104.89055 -20.64192 -10.61059 -8.07773 -8.07523
|
|
Alpha occ. eigenvalues -- -8.07509 -1.40693 -1.06182 -0.71845 -0.61122
|
|
Alpha occ. eigenvalues -- -0.60051 -0.46983 -0.44645
|
|
Alpha virt. eigenvalues -- 0.06891 0.11570 0.27478 0.28586 0.29931
|
|
Alpha virt. eigenvalues -- 0.31244 0.35127 0.37032 0.39051 0.45766
|
|
Alpha virt. eigenvalues -- 0.46032 0.47344 0.54120 0.55826 0.60593
|
|
Alpha virt. eigenvalues -- 0.69869 0.74470 0.80096 0.87692 0.96625
|
|
Alpha virt. eigenvalues -- 1.08259 1.14010 1.14395 1.15446 1.16979
|
|
Alpha virt. eigenvalues -- 1.17127 1.21586 1.26536 1.28441 1.29159
|
|
Alpha virt. eigenvalues -- 1.30732 1.36133 1.36158 1.41367 1.43591
|
|
Alpha virt. eigenvalues -- 1.46973 1.50528 1.51969 1.57329 1.62291
|
|
Alpha virt. eigenvalues -- 1.71955 1.76009 1.82215 1.85364 1.91721
|
|
Alpha virt. eigenvalues -- 1.93115 2.01927 2.19219 2.23263 2.29237
|
|
Alpha virt. eigenvalues -- 2.40445 2.47845 2.54413 2.54866 2.61738
|
|
Alpha virt. eigenvalues -- 2.65600 2.66354 2.72428 2.72991 2.76696
|
|
Alpha virt. eigenvalues -- 2.85514 2.90506 2.91196 2.92277 2.95867
|
|
Alpha virt. eigenvalues -- 3.00475 3.04388 3.11403 3.14653 3.16818
|
|
Alpha virt. eigenvalues -- 3.22652 3.27851 3.33555 3.36854 3.43593
|
|
Alpha virt. eigenvalues -- 3.59499 3.62394 3.65239 3.67235 3.80330
|
|
Alpha virt. eigenvalues -- 3.84073 3.91403 3.92748 4.00375 4.03549
|
|
Alpha virt. eigenvalues -- 4.12729 4.28712 4.30298 4.32778 4.41357
|
|
Alpha virt. eigenvalues -- 4.49537 4.50030 4.62292 4.65646 4.77229
|
|
Alpha virt. eigenvalues -- 4.88867 4.95569 5.03167 5.16573 5.44648
|
|
Alpha virt. eigenvalues -- 5.52646 5.55840 5.67338 5.80907 5.88214
|
|
Alpha virt. eigenvalues -- 5.95655 6.05051 6.16381 6.17351 6.18441
|
|
Alpha virt. eigenvalues -- 6.20740 6.21296 6.21325 6.23023 6.24049
|
|
Alpha virt. eigenvalues -- 6.30566 6.31169 6.32612 6.34669 6.36481
|
|
Alpha virt. eigenvalues -- 6.42950 6.49550 6.52596 6.59882 6.77651
|
|
Alpha virt. eigenvalues -- 6.90928 6.93907 6.98813 6.99792 7.02980
|
|
Alpha virt. eigenvalues -- 7.04610 7.04718 7.13428 7.15075 7.19841
|
|
Alpha virt. eigenvalues -- 7.27759 7.32599 7.35370 7.42691 7.50584
|
|
Alpha virt. eigenvalues -- 7.60081 7.64798 7.68285 7.68292 7.84870
|
|
Alpha virt. eigenvalues -- 7.94613 8.06029 8.17022 8.28639 8.35173
|
|
Alpha virt. eigenvalues -- 8.65968 8.75691 8.82976 9.32578 9.70350
|
|
Alpha virt. eigenvalues -- 9.80914 9.99424 10.58458 10.61410 10.95737
|
|
Alpha virt. eigenvalues -- 11.01208 11.56433 12.25716 12.35316 12.40151
|
|
Alpha virt. eigenvalues -- 12.50726 12.56301 12.57826 12.61664 12.84772
|
|
Alpha virt. eigenvalues -- 12.86417 13.03011 13.09043 13.17425 13.63353
|
|
Alpha virt. eigenvalues -- 13.71243 13.75605 13.95928 14.03697 14.28155
|
|
Alpha virt. eigenvalues -- 14.32218 14.36247 14.39250 14.52896 14.53313
|
|
Alpha virt. eigenvalues -- 14.61452 15.55818 15.58449 15.75869 16.16445
|
|
Alpha virt. eigenvalues -- 16.44817 16.50194 16.80473 16.81239 16.96163
|
|
Alpha virt. eigenvalues -- 17.57883 17.65249 17.78560 17.89719 18.10321
|
|
Alpha virt. eigenvalues -- 18.34304 18.70087 18.72751 18.83063 18.91902
|
|
Alpha virt. eigenvalues -- 18.98097 19.11779 19.30575 19.48737 19.59183
|
|
Alpha virt. eigenvalues -- 19.85005 19.93550 20.04682 20.38617 20.89736
|
|
Alpha virt. eigenvalues -- 22.20480 22.43705 22.68961 22.86931 23.56732
|
|
Alpha virt. eigenvalues -- 23.60450 25.16488 25.77181 37.92202 37.98494
|
|
Alpha virt. eigenvalues -- 38.97383 64.15162 77.80642
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -104.89055 -20.64192 -10.61059 -8.07773 -8.07523
|
|
1 1 O 1S 0.00000 0.57131 0.00002 0.00005 0.00000
|
|
2 2S 0.00000 -0.42629 -0.00005 -0.00009 0.00000
|
|
3 3S 0.00001 0.06387 -0.00007 -0.00014 0.00001
|
|
4 4S -0.00002 0.00028 0.00019 0.00062 -0.00002
|
|
5 5S 0.00005 0.00338 -0.00041 -0.00104 -0.00008
|
|
6 6S 0.00011 0.00120 -0.00061 -0.00117 0.00042
|
|
7 7PX 0.00000 -0.00132 0.00000 0.00000 -0.00001
|
|
8 7PY 0.00000 -0.00114 0.00004 0.00007 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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153 7S -0.00005 -0.00017 -0.00022 -0.00033 -0.00005
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189 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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220 21G+4 -0.00001 -0.00004 0.00001 0.00004 0.00000
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221 21G-4 0.00000 0.00001 -0.00001 -0.00001 0.00000
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225 22G+2 0.00000 0.00000 0.00001 0.00005 0.00000
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226 22G-2 0.00000 0.00000 0.00000 0.00001 -0.00001
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227 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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228 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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229 22G+4 0.00000 0.00000 0.00000 0.00005 0.00000
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6 7 8 9 10
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O O O O O
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Eigenvalues -- -8.07509 -1.40693 -1.06182 -0.71845 -0.61122
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4 4S 0.00000 0.31046 -0.12708 0.08201 0.00000
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5 5S 0.00000 0.43900 -0.17939 0.14506 0.00000
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6 6S 0.00000 0.14228 -0.09462 0.13467 0.00000
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9 7PZ -0.00002 0.00000 0.00000 0.00000 0.11682
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15 9PZ -0.00006 0.00000 0.00000 0.00000 0.29479
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20 11PY 0.00000 -0.00074 -0.00698 -0.00457 0.00000
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21 11PZ -0.00002 0.00000 0.00000 0.00000 0.11023
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31 13D-2 0.00000 -0.00033 0.00089 0.00044 0.00000
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11 12 13 14 15
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O O O V V
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Eigenvalues -- -0.60051 -0.46983 -0.44645 0.06891 0.11570
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1 1 O 1S 0.02327 0.01259 0.00000 -0.03441 -0.00661
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4 4S -0.07916 -0.04385 0.00000 0.08470 0.02203
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5 5S -0.11022 -0.04933 0.00000 0.11263 -0.06205
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53 17F-2 0.00000 0.00000 0.00032 0.00000 0.00000
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54 17F+3 0.00015 -0.00161 0.00000 -0.00249 0.00225
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55 17F-3 0.00123 0.00084 0.00000 -0.00041 -0.00320
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56 18F 0 0.00000 0.00000 0.00117 0.00000 0.00000
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57 18F+1 0.00060 0.00124 0.00000 0.02891 -0.02195
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58 18F-1 0.00393 0.00087 0.00000 0.00684 0.01532
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59 18F+2 0.00000 0.00000 0.00038 0.00000 0.00000
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60 18F-2 0.00000 0.00000 0.00030 0.00000 0.00000
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61 18F+3 0.00168 -0.00256 0.00000 -0.02786 0.02580
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62 18F-3 0.00226 0.00090 0.00000 0.02967 0.01965
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63 19G 0 0.00002 0.00003 0.00000 -0.00020 -0.00016
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64 19G+1 0.00000 0.00000 -0.00004 0.00000 0.00000
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65 19G-1 0.00000 0.00000 0.00004 0.00000 0.00000
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66 19G+2 0.00000 -0.00004 0.00000 -0.00015 -0.00023
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67 19G-2 0.00000 0.00003 0.00000 0.00006 -0.00018
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68 19G+3 0.00000 0.00000 0.00002 0.00000 0.00000
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69 19G-3 0.00000 0.00000 0.00001 0.00000 0.00000
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70 19G+4 0.00006 0.00004 0.00000 -0.00033 -0.00008
|
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71 19G-4 0.00004 -0.00002 0.00000 0.00004 0.00035
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72 20G 0 0.00036 0.00026 0.00000 0.00342 -0.00100
|
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73 20G+1 0.00000 0.00000 -0.00007 0.00000 0.00000
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74 20G-1 0.00000 0.00000 0.00014 0.00000 0.00000
|
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75 20G+2 0.00052 -0.00016 0.00000 -0.00270 0.00423
|
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76 20G-2 -0.00040 0.00022 0.00000 0.00078 0.00044
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77 20G+3 0.00000 0.00000 0.00004 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00008 0.00000 0.00000
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79 20G+4 0.00073 0.00043 0.00000 0.00597 -0.00353
|
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80 20G-4 -0.00018 0.00035 0.00000 -0.00354 0.00002
|
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81 21H 0 0.00000 0.00000 -0.00001 0.00000 0.00000
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82 21H+1 -0.00001 -0.00002 0.00000 -0.00053 0.00038
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83 21H-1 -0.00010 -0.00001 0.00000 -0.00002 -0.00011
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84 21H+2 0.00000 0.00000 0.00001 0.00000 0.00000
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85 21H-2 0.00000 0.00000 -0.00001 0.00000 0.00000
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86 21H+3 -0.00001 0.00005 0.00000 0.00055 -0.00047
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87 21H-3 -0.00005 -0.00002 0.00000 -0.00033 -0.00006
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88 21H+4 0.00000 0.00000 -0.00001 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 -0.00012 0.00000 0.00000 -0.00067 0.00069
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91 21H-5 -0.00014 -0.00001 0.00000 0.00055 -0.00039
|
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92 2 H 1S 0.00097 0.01284 0.00000 -0.00512 0.00253
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93 2S 0.00321 0.03468 0.00000 0.00601 -0.02517
|
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94 3S 0.01055 0.04640 0.00000 -0.49387 0.39918
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95 4S 0.00513 0.02716 0.00000 0.20348 -0.25560
|
|
96 5S -0.01482 0.00612 0.00000 -1.17183 1.90678
|
|
97 6PX -0.00023 0.00050 0.00000 0.00458 -0.00444
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98 6PY -0.00082 -0.00010 0.00000 -0.00102 0.00002
|
|
99 6PZ 0.00000 0.00000 -0.00059 0.00000 0.00000
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100 7PX -0.00068 0.00215 0.00000 -0.01705 0.01393
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|
101 7PY -0.00325 -0.00118 0.00000 -0.00108 -0.00131
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102 7PZ 0.00000 0.00000 -0.00275 0.00000 0.00000
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103 8PX -0.00076 -0.00260 0.00000 -0.06042 0.02756
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|
104 8PY -0.01157 0.00235 0.00000 0.02585 -0.05517
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|
105 8PZ 0.00000 0.00000 -0.01018 0.00000 0.00000
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|
106 9PX -0.00698 -0.01234 0.00000 -0.05058 0.08746
|
|
107 9PY -0.01343 0.00705 0.00000 -0.04319 -0.03821
|
|
108 9PZ 0.00000 0.00000 -0.01373 0.00000 0.00000
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|
109 10D 0 -0.00006 -0.00022 0.00000 -0.00045 0.00031
|
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110 10D+1 0.00000 0.00000 -0.00035 0.00000 0.00000
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111 10D-1 0.00000 0.00000 -0.00001 0.00000 0.00000
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|
112 10D+2 -0.00021 0.00034 0.00000 -0.00026 -0.00057
|
|
113 10D-2 -0.00040 -0.00030 0.00000 -0.00097 0.00101
|
|
114 11D 0 -0.00018 0.00035 0.00000 0.01050 -0.00737
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115 11D+1 0.00000 0.00000 -0.00178 0.00000 0.00000
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116 11D-1 0.00000 0.00000 0.00060 0.00000 0.00000
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|
117 11D+2 -0.00052 -0.00051 0.00000 -0.01187 0.00903
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|
118 11D-2 -0.00176 0.00014 0.00000 0.00986 -0.01418
|
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119 12D 0 -0.00015 0.00203 0.00000 -0.01714 0.00696
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120 12D+1 0.00000 0.00000 -0.00419 0.00000 0.00000
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121 12D-1 0.00000 0.00000 -0.00063 0.00000 0.00000
|
|
122 12D+2 -0.00316 -0.00131 0.00000 0.01622 -0.02070
|
|
123 12D-2 -0.00239 0.00212 0.00000 -0.01655 -0.02017
|
|
124 13F 0 0.00000 0.00000 0.00016 0.00000 0.00000
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|
125 13F+1 -0.00006 -0.00008 0.00000 0.00184 -0.00158
|
|
126 13F-1 0.00006 0.00005 0.00000 -0.00075 0.00060
|
|
127 13F+2 0.00000 0.00000 -0.00016 0.00000 0.00000
|
|
128 13F-2 0.00000 0.00000 0.00011 0.00000 0.00000
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|
129 13F+3 -0.00011 0.00005 0.00000 -0.00139 0.00047
|
|
130 13F-3 -0.00023 -0.00010 0.00000 0.00145 -0.00123
|
|
131 14F 0 0.00000 0.00000 0.00053 0.00000 0.00000
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|
132 14F+1 0.00014 0.00049 0.00000 -0.00489 0.00247
|
|
133 14F-1 0.00031 -0.00031 0.00000 0.00214 0.00076
|
|
134 14F+2 0.00000 0.00000 -0.00089 0.00000 0.00000
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|
135 14F-2 0.00000 0.00000 0.00016 0.00000 0.00000
|
|
136 14F+3 -0.00071 -0.00032 0.00000 0.00279 -0.00366
|
|
137 14F-3 -0.00009 0.00044 0.00000 -0.00273 -0.00531
|
|
138 15G 0 0.00001 -0.00002 0.00000 0.00002 0.00025
|
|
139 15G+1 0.00000 0.00000 0.00011 0.00000 0.00000
|
|
140 15G-1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
141 15G+2 0.00005 0.00000 0.00000 0.00003 -0.00027
|
|
142 15G-2 0.00004 -0.00001 0.00000 -0.00005 0.00033
|
|
143 15G+3 0.00000 0.00000 -0.00009 0.00000 0.00000
|
|
144 15G-3 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
145 15G+4 -0.00011 0.00000 0.00000 -0.00010 -0.00035
|
|
146 15G-4 0.00000 0.00001 0.00000 0.00015 -0.00067
|
|
147 3 Cl 1S -0.01483 0.00011 0.00000 -0.01057 -0.02149
|
|
148 2S 0.01923 -0.00013 0.00000 0.01079 0.02739
|
|
149 3S -0.07317 0.00047 0.00000 -0.06023 -0.10888
|
|
150 4S 0.02216 -0.00037 0.00000 -0.02970 0.02182
|
|
151 5S -0.09381 0.00070 0.00000 0.07995 -0.07480
|
|
152 6S -0.09743 0.01279 0.00000 -0.23904 -0.04808
|
|
153 7S -0.12751 -0.04897 0.00000 -0.20314 -1.74740
|
|
154 8PX 0.01630 -0.07031 0.00000 0.00132 -0.00368
|
|
155 8PY -0.04427 -0.00639 0.00000 0.03315 0.02506
|
|
156 8PZ 0.00000 0.00000 -0.06520 0.00000 0.00000
|
|
157 9PX -0.04742 0.20543 0.00000 -0.00347 0.01083
|
|
158 9PY 0.12866 0.01855 0.00000 -0.09708 -0.07200
|
|
159 9PZ 0.00000 0.00000 0.19062 0.00000 0.00000
|
|
160 10PX -0.02976 0.13651 0.00000 -0.00013 0.00774
|
|
161 10PY 0.07299 0.01060 0.00000 -0.06382 -0.04012
|
|
162 10PZ 0.00000 0.00000 0.12778 0.00000 0.00000
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|
163 11PX -0.09269 0.39982 0.00000 -0.01955 0.02322
|
|
164 11PY 0.25426 0.04096 0.00000 -0.15432 -0.11877
|
|
165 11PZ 0.00000 0.00000 0.37209 0.00000 0.00000
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|
166 12PX -0.09148 0.43454 0.00000 0.02108 0.01565
|
|
167 12PY 0.22512 0.01973 0.00000 -0.45977 -0.55945
|
|
168 12PZ 0.00000 0.00000 0.40670 0.00000 0.00000
|
|
169 13PX -0.02778 0.17892 0.00000 -0.04333 0.05042
|
|
170 13PY 0.04379 0.00136 0.00000 -0.41019 -1.30120
|
|
171 13PZ 0.00000 0.00000 0.17840 0.00000 0.00000
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|
172 14D 0 -0.01316 0.00526 0.00000 0.05219 0.14234
|
|
173 14D+1 0.00000 0.00000 -0.00358 0.00000 0.00000
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174 14D-1 0.00000 0.00000 -0.01673 0.00000 0.00000
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175 14D+2 -0.01849 0.00272 0.00000 0.06353 0.25264
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|
176 14D-2 -0.00853 -0.00578 0.00000 0.02130 -0.01444
|
|
177 15D 0 -0.02141 -0.00227 0.00000 -0.02466 -0.03710
|
|
178 15D+1 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
179 15D-1 0.00000 0.00000 -0.01462 0.00000 0.00000
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|
180 15D+2 -0.03637 -0.00367 0.00000 -0.04436 -0.05489
|
|
181 15D-2 -0.01009 -0.00571 0.00000 -0.00779 0.00512
|
|
182 16D 0 -0.00674 -0.00041 0.00000 -0.01009 -0.00719
|
|
183 16D+1 0.00000 0.00000 -0.00040 0.00000 0.00000
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|
184 16D-1 0.00000 0.00000 -0.00542 0.00000 0.00000
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|
185 16D+2 -0.01096 -0.00131 0.00000 -0.01976 -0.01189
|
|
186 16D-2 -0.00280 -0.00243 0.00000 -0.00072 0.00058
|
|
187 17D 0 -0.00346 -0.00026 0.00000 -0.00430 -0.00568
|
|
188 17D+1 0.00000 0.00000 -0.00007 0.00000 0.00000
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189 17D-1 0.00000 0.00000 -0.00292 0.00000 0.00000
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|
190 17D+2 -0.00580 -0.00056 0.00000 -0.00824 -0.00838
|
|
191 17D-2 -0.00167 -0.00129 0.00000 -0.00068 0.00056
|
|
192 18F 0 0.00000 0.00000 -0.00136 0.00000 0.00000
|
|
193 18F+1 0.00087 -0.00179 0.00000 -0.00577 0.00377
|
|
194 18F-1 -0.00190 0.00157 0.00000 0.04698 0.05797
|
|
195 18F+2 0.00000 0.00000 0.00012 0.00000 0.00000
|
|
196 18F-2 0.00000 0.00000 -0.00125 0.00000 0.00000
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197 18F+3 0.00255 -0.00233 0.00000 -0.01882 0.01655
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198 18F-3 -0.00091 0.00061 0.00000 0.03823 0.08162
|
|
199 19F 0 0.00000 0.00000 0.00060 0.00000 0.00000
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200 19F+1 0.00096 -0.00024 0.00000 0.00177 -0.00177
|
|
201 19F-1 -0.00653 -0.00045 0.00000 -0.00871 -0.00183
|
|
202 19F+2 0.00000 0.00000 0.00052 0.00000 0.00000
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|
203 19F-2 0.00000 0.00000 0.00009 0.00000 0.00000
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|
204 19F+3 0.00346 -0.00149 0.00000 0.00767 -0.00882
|
|
205 19F-3 -0.00819 -0.00064 0.00000 -0.00654 -0.00123
|
|
206 20F 0 0.00000 0.00000 -0.00012 0.00000 0.00000
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|
207 20F+1 0.00023 -0.00025 0.00000 -0.00014 0.00028
|
|
208 20F-1 -0.00193 -0.00030 0.00000 0.00053 -0.00109
|
|
209 20F+2 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
210 20F-2 0.00000 0.00000 -0.00006 0.00000 0.00000
|
|
211 20F+3 0.00082 -0.00050 0.00000 -0.00089 0.00157
|
|
212 20F-3 -0.00233 -0.00037 0.00000 -0.00054 -0.00184
|
|
213 21G 0 0.00085 -0.00033 0.00000 -0.00409 -0.00530
|
|
214 21G+1 0.00000 0.00000 0.00017 0.00000 0.00000
|
|
215 21G-1 0.00000 0.00000 0.00121 0.00000 0.00000
|
|
216 21G+2 0.00119 -0.00029 0.00000 -0.00482 -0.00870
|
|
217 21G-2 0.00054 -0.00004 0.00000 -0.00157 0.00015
|
|
218 21G+3 0.00000 0.00000 0.00023 0.00000 0.00000
|
|
219 21G-3 0.00000 0.00000 0.00155 0.00000 0.00000
|
|
220 21G+4 0.00116 -0.00019 0.00000 -0.00002 -0.01619
|
|
221 21G-4 0.00111 0.00093 0.00000 -0.00182 0.00032
|
|
222 22G 0 0.00052 0.00013 0.00000 0.00100 0.00107
|
|
223 22G+1 0.00000 0.00000 -0.00004 0.00000 0.00000
|
|
224 22G-1 0.00000 0.00000 0.00061 0.00000 0.00000
|
|
225 22G+2 0.00076 0.00013 0.00000 0.00129 0.00168
|
|
226 22G-2 0.00014 0.00024 0.00000 0.00052 -0.00017
|
|
227 22G+3 0.00000 0.00000 -0.00007 0.00000 0.00000
|
|
228 22G-3 0.00000 0.00000 0.00044 0.00000 0.00000
|
|
229 22G+4 0.00099 0.00008 0.00000 0.00031 0.00316
|
|
230 22G-4 0.00037 0.00041 0.00000 0.00103 -0.00060
|
|
231 23H 0 0.00000 0.00000 -0.00010 0.00000 0.00000
|
|
232 23H+1 -0.00007 0.00003 0.00000 0.00006 0.00006
|
|
233 23H-1 0.00038 -0.00001 0.00000 -0.00038 -0.00058
|
|
234 23H+2 0.00000 0.00000 -0.00017 0.00000 0.00000
|
|
235 23H-2 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
236 23H+3 -0.00020 0.00006 0.00000 0.00008 0.00020
|
|
237 23H-3 0.00038 0.00001 0.00000 -0.00034 -0.00070
|
|
238 23H+4 0.00000 0.00000 -0.00022 0.00000 0.00000
|
|
239 23H-4 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
240 23H+5 -0.00036 -0.00004 0.00000 -0.00044 0.00069
|
|
241 23H-5 0.00043 0.00002 0.00000 0.00004 -0.00152
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.27478 0.28586 0.29931 0.31244 0.35127
|
|
1 1 O 1S -0.00798 0.00000 -0.00791 -0.00577 -0.00507
|
|
2 2S 0.01601 0.00000 0.01637 0.01653 0.00705
|
|
3 3S 0.00815 0.00000 0.00471 0.02787 -0.00930
|
|
4 4S -0.14032 0.00000 -0.01844 -0.25223 0.02037
|
|
5 5S 0.96925 0.00000 0.75696 1.28567 -0.01576
|
|
6 6S 4.92277 0.00000 -0.91909 7.23582 3.41187
|
|
7 7PX 0.01445 0.00000 0.00514 -0.00088 0.04217
|
|
8 7PY 0.01334 0.00000 -0.05300 0.01418 0.02270
|
|
9 7PZ 0.00000 -0.01343 0.00000 0.00000 0.00000
|
|
10 8PX 0.06955 0.00000 0.02007 0.04609 0.10410
|
|
11 8PY 0.00862 0.00000 -0.08712 0.01067 0.03108
|
|
12 8PZ 0.00000 -0.03092 0.00000 0.00000 0.00000
|
|
13 9PX -0.26212 0.00000 -0.11842 -0.30249 -0.07620
|
|
14 9PY 0.17112 0.00000 -0.15554 0.16640 0.19397
|
|
15 9PZ 0.00000 -0.02075 0.00000 0.00000 0.00000
|
|
16 10PX -1.10843 0.00000 -0.17957 -1.78661 0.19518
|
|
17 10PY -0.68227 0.00000 0.07452 -0.92827 -0.56077
|
|
18 10PZ 0.00000 -0.21994 0.00000 0.00000 0.00000
|
|
19 11PX -1.11738 0.00000 -0.60411 -2.49644 -0.90500
|
|
20 11PY -0.95066 0.00000 0.84332 -0.13214 -2.14214
|
|
21 11PZ 0.00000 0.01262 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00162 0.00000 0.00083 0.00098 0.00293
|
|
23 12D+1 0.00000 0.00087 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 -0.00065 0.00000 0.00000 0.00000
|
|
25 12D+2 -0.00078 0.00000 -0.00121 -0.00278 -0.00074
|
|
26 12D-2 0.00004 0.00000 0.00129 0.00130 -0.00259
|
|
27 13D 0 -0.00347 0.00000 -0.00145 -0.00034 -0.01031
|
|
28 13D+1 0.00000 -0.00510 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00553 0.00000 0.00000 0.00000
|
|
30 13D+2 -0.00279 0.00000 0.00724 -0.00179 0.00679
|
|
31 13D-2 -0.00236 0.00000 -0.00493 -0.00656 0.01182
|
|
32 14D 0 -0.05373 0.00000 -0.01595 -0.07013 0.01911
|
|
33 14D+1 0.00000 0.03089 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 -0.01007 0.00000 0.00000 0.00000
|
|
35 14D+2 0.14023 0.00000 0.02451 0.10550 0.06483
|
|
36 14D-2 -0.04343 0.00000 0.02012 0.00234 -0.09127
|
|
37 15D 0 -0.43418 0.00000 0.09644 -0.55381 -0.34999
|
|
38 15D+1 0.00000 0.05408 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 -0.00543 0.00000 0.00000 0.00000
|
|
40 15D+2 -0.02825 0.00000 0.25233 0.28437 -0.56330
|
|
41 15D-2 0.06521 0.00000 0.08486 -0.01004 0.07832
|
|
42 16F 0 0.00000 -0.00120 0.00000 0.00000 0.00000
|
|
43 16F+1 -0.00096 0.00000 -0.00042 -0.00052 -0.00083
|
|
44 16F-1 0.00128 0.00000 -0.00069 -0.00097 0.00309
|
|
45 16F+2 0.00000 -0.00023 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 -0.00008 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00248 0.00000 0.00076 0.00162 0.00083
|
|
48 16F-3 -0.00041 0.00000 -0.00058 0.00040 0.00062
|
|
49 17F 0 0.00000 0.00725 0.00000 0.00000 0.00000
|
|
50 17F+1 0.01222 0.00000 0.00495 0.00936 0.00800
|
|
51 17F-1 -0.00906 0.00000 0.00415 0.00288 -0.01871
|
|
52 17F+2 0.00000 0.00147 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00079 0.00000 0.00000 0.00000
|
|
54 17F+3 -0.02230 0.00000 -0.00788 -0.01515 -0.00915
|
|
55 17F-3 0.00605 0.00000 0.00475 0.00208 -0.00203
|
|
56 18F 0 0.00000 0.00638 0.00000 0.00000 0.00000
|
|
57 18F+1 0.05160 0.00000 -0.01064 0.07317 -0.00449
|
|
58 18F-1 0.05081 0.00000 -0.00969 0.03236 0.07402
|
|
59 18F+2 0.00000 -0.03694 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.01252 0.00000 0.00000 0.00000
|
|
61 18F+3 -0.04256 0.00000 -0.01356 -0.12184 0.05384
|
|
62 18F-3 0.03685 0.00000 -0.07087 0.01746 0.11787
|
|
63 19G 0 -0.00013 0.00000 0.00067 0.00015 -0.00047
|
|
64 19G+1 0.00000 0.00032 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 -0.00056 0.00000 0.00000 0.00000
|
|
66 19G+2 -0.00117 0.00000 0.00010 0.00000 -0.00220
|
|
67 19G-2 0.00073 0.00000 0.00039 0.00050 0.00017
|
|
68 19G+3 0.00000 -0.00026 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 -0.00016 0.00000 0.00000 0.00000
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|
70 19G+4 -0.00021 0.00000 0.00035 -0.00106 -0.00028
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71 19G-4 -0.00085 0.00000 -0.00110 -0.00139 -0.00033
|
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72 20G 0 0.00755 0.00000 -0.00345 0.00496 0.00657
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73 20G+1 0.00000 -0.00594 0.00000 0.00000 0.00000
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74 20G-1 0.00000 0.00315 0.00000 0.00000 0.00000
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75 20G+2 -0.00215 0.00000 -0.00181 -0.00701 0.00833
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76 20G-2 -0.00103 0.00000 -0.00404 -0.00451 0.00434
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77 20G+3 0.00000 0.00452 0.00000 0.00000 0.00000
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78 20G-3 0.00000 -0.00184 0.00000 0.00000 0.00000
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79 20G+4 0.01264 0.00000 0.00287 0.02396 -0.00002
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80 20G-4 -0.00016 0.00000 0.00925 0.00883 -0.00880
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81 21H 0 0.00000 -0.00055 0.00000 0.00000 0.00000
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82 21H+1 -0.00075 0.00000 0.00037 -0.00039 -0.00055
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83 21H-1 -0.00023 0.00000 -0.00014 -0.00048 -0.00010
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84 21H+2 0.00000 0.00082 0.00000 0.00000 0.00000
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85 21H-2 0.00000 -0.00028 0.00000 0.00000 0.00000
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86 21H+3 0.00045 0.00000 -0.00001 0.00099 -0.00016
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87 21H-3 -0.00058 0.00000 0.00076 0.00062 -0.00171
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88 21H+4 0.00000 -0.00057 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00054 0.00000 0.00000 0.00000
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90 21H+5 -0.00076 0.00000 -0.00080 -0.00250 0.00149
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91 21H-5 -0.00054 0.00000 -0.00098 -0.00154 0.00080
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92 2 H 1S -0.00041 0.00000 -0.00052 -0.01087 0.00428
|
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93 2S 0.12066 0.00000 0.04770 0.06912 0.10942
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94 3S -1.17737 0.00000 -0.10012 -1.70615 -0.19804
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95 4S -3.25830 0.00000 -1.34587 -5.83938 -0.57593
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96 5S 0.08301 0.00000 -0.07670 1.13371 0.12542
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97 6PX 0.00158 0.00000 -0.00174 -0.00252 0.00550
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98 6PY -0.00026 0.00000 0.00057 0.00186 -0.00020
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99 6PZ 0.00000 -0.00035 0.00000 0.00000 0.00000
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100 7PX 0.01145 0.00000 0.01829 0.03659 -0.02470
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101 7PY -0.00573 0.00000 -0.01183 -0.01808 0.00305
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102 7PZ 0.00000 -0.00042 0.00000 0.00000 0.00000
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103 8PX -0.52856 0.00000 -0.12781 -0.69219 -0.08644
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104 8PY 0.17741 0.00000 0.10505 0.35670 -0.06622
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105 8PZ 0.00000 0.05508 0.00000 0.00000 0.00000
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106 9PX -1.25497 0.00000 -0.49278 -1.68275 -0.60332
|
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107 9PY 0.75896 0.00000 0.22579 0.63700 0.19247
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108 9PZ 0.00000 0.09988 0.00000 0.00000 0.00000
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109 10D 0 -0.00295 0.00000 -0.00050 -0.00536 -0.00235
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110 10D+1 0.00000 -0.00158 0.00000 0.00000 0.00000
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111 10D-1 0.00000 0.00163 0.00000 0.00000 0.00000
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112 10D+2 0.00499 0.00000 0.00234 0.00024 0.00362
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113 10D-2 -0.00128 0.00000 -0.00303 -0.00508 0.00297
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114 11D 0 0.03975 0.00000 0.00502 0.04973 0.02152
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115 11D+1 0.00000 0.01374 0.00000 0.00000 0.00000
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116 11D-1 0.00000 -0.00867 0.00000 0.00000 0.00000
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117 11D+2 -0.06444 0.00000 -0.01043 -0.03294 -0.04188
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118 11D-2 0.03038 0.00000 0.02024 0.05982 -0.01484
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119 12D 0 0.16901 0.00000 0.08349 0.14282 0.06954
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120 12D+1 0.00000 0.05579 0.00000 0.00000 0.00000
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121 12D-1 0.00000 0.00096 0.00000 0.00000 0.00000
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122 12D+2 -0.13845 0.00000 -0.07414 -0.22763 -0.10202
|
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123 12D-2 0.23105 0.00000 0.12279 0.28172 -0.00265
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124 13F 0 0.00000 -0.00055 0.00000 0.00000 0.00000
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125 13F+1 0.00196 0.00000 -0.00028 0.00253 -0.00057
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126 13F-1 -0.00076 0.00000 -0.00014 -0.00179 -0.00025
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127 13F+2 0.00000 0.00012 0.00000 0.00000 0.00000
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128 13F-2 0.00000 0.00004 0.00000 0.00000 0.00000
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129 13F+3 -0.00503 0.00000 0.00104 -0.00215 -0.00307
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130 13F-3 0.00281 0.00000 -0.00029 0.00295 0.00061
|
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131 14F 0 0.00000 -0.00997 0.00000 0.00000 0.00000
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132 14F+1 0.04067 0.00000 0.01908 0.03179 0.03040
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133 14F-1 -0.01562 0.00000 -0.00890 -0.01501 0.00062
|
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134 14F+2 0.00000 0.01492 0.00000 0.00000 0.00000
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135 14F-2 0.00000 -0.00752 0.00000 0.00000 0.00000
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136 14F+3 -0.01113 0.00000 -0.00940 -0.00532 -0.03276
|
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137 14F-3 0.04380 0.00000 0.03274 0.06660 -0.00288
|
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138 15G 0 -0.00192 0.00000 -0.00098 -0.00159 -0.00099
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139 15G+1 0.00000 -0.00128 0.00000 0.00000 0.00000
|
|
140 15G-1 0.00000 0.00028 0.00000 0.00000 0.00000
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|
141 15G+2 0.00199 0.00000 0.00100 0.00156 0.00167
|
|
142 15G-2 -0.00223 0.00000 -0.00111 -0.00245 -0.00040
|
|
143 15G+3 0.00000 0.00110 0.00000 0.00000 0.00000
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|
144 15G-3 0.00000 -0.00083 0.00000 0.00000 0.00000
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|
145 15G+4 -0.00049 0.00000 0.00050 0.00146 -0.00350
|
|
146 15G-4 0.00376 0.00000 0.00233 0.00532 0.00070
|
|
147 3 Cl 1S 0.01124 0.00000 0.00964 0.01977 -0.00576
|
|
148 2S -0.01547 0.00000 -0.00300 -0.02307 -0.00095
|
|
149 3S 0.05194 0.00000 0.07549 0.10464 -0.05487
|
|
150 4S -0.06328 0.00000 0.13019 -0.01942 -0.15439
|
|
151 5S 0.30762 0.00000 -0.35985 0.11909 0.58672
|
|
152 6S 0.09421 0.00000 0.57255 1.05268 -0.78369
|
|
153 7S -2.07975 0.00000 0.86723 -3.12050 -2.38326
|
|
154 8PX -0.02503 0.00000 0.00423 0.01084 0.01261
|
|
155 8PY 0.00148 0.00000 0.04381 -0.01389 0.00431
|
|
156 8PZ 0.00000 0.03046 0.00000 0.00000 0.00000
|
|
157 9PX 0.08532 0.00000 -0.01453 -0.03653 -0.04318
|
|
158 9PY -0.00627 0.00000 -0.13892 0.03792 -0.01361
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159 9PZ 0.00000 -0.10508 0.00000 0.00000 0.00000
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160 10PX 0.12759 0.00000 -0.02274 -0.05291 -0.06566
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161 10PY -0.02258 0.00000 -0.14972 -0.00402 -0.02051
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162 10PZ 0.00000 -0.16320 0.00000 0.00000 0.00000
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163 11PX -0.09655 0.00000 0.01984 0.03141 0.04094
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164 11PY 0.21024 0.00000 -0.12844 0.37668 0.19966
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165 11PZ 0.00000 0.13773 0.00000 0.00000 0.00000
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166 12PX 0.97667 0.00000 -0.14673 -0.35102 -0.43760
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167 12PY -1.46110 0.00000 -0.40524 -1.24717 -1.92969
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168 12PZ 0.00000 -1.16478 0.00000 0.00000 0.00000
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169 13PX -1.26702 0.00000 0.27229 1.04797 0.90019
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170 13PY -0.14180 0.00000 1.92223 -1.10422 -0.35765
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171 13PZ 0.00000 1.57349 0.00000 0.00000 0.00000
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172 14D 0 0.28833 0.00000 -0.31845 0.50811 0.38787
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173 14D+1 0.00000 -0.01644 0.00000 0.00000 0.00000
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174 14D-1 0.00000 -0.05244 0.00000 0.00000 0.00000
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175 14D+2 0.59630 0.00000 -0.53690 0.76706 0.82872
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176 14D-2 0.01158 0.00000 -0.00072 0.07534 0.03575
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177 15D 0 0.04232 0.00000 0.01796 -0.02871 0.05728
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178 15D+1 0.00000 0.00409 0.00000 0.00000 0.00000
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179 15D-1 0.00000 -0.01889 0.00000 0.00000 0.00000
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180 15D+2 0.01340 0.00000 0.01454 -0.08423 0.08269
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181 15D-2 0.04713 0.00000 -0.00215 -0.05872 -0.01594
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182 16D 0 -0.01258 0.00000 -0.01743 0.00477 -0.01387
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183 16D+1 0.00000 -0.00296 0.00000 0.00000 0.00000
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184 16D-1 0.00000 -0.00700 0.00000 0.00000 0.00000
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185 16D+2 -0.01407 0.00000 -0.03211 -0.01679 -0.00133
|
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186 16D-2 -0.00155 0.00000 -0.00070 -0.00184 -0.00787
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187 17D 0 0.00491 0.00000 -0.00105 0.00166 0.00547
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188 17D+1 0.00000 0.00012 0.00000 0.00000 0.00000
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189 17D-1 0.00000 -0.00393 0.00000 0.00000 0.00000
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190 17D+2 0.00229 0.00000 -0.00412 -0.00588 0.01127
|
|
191 17D-2 0.00572 0.00000 -0.00075 -0.00766 -0.00265
|
|
192 18F 0 0.00000 -0.00964 0.00000 0.00000 0.00000
|
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193 18F+1 0.02885 0.00000 0.00417 -0.00125 -0.01222
|
|
194 18F-1 0.07850 0.00000 -0.10738 0.21624 0.08693
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195 18F+2 0.00000 -0.00981 0.00000 0.00000 0.00000
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196 18F-2 0.00000 -0.00452 0.00000 0.00000 0.00000
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197 18F+3 0.03266 0.00000 0.00002 -0.05776 -0.06631
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198 18F-3 0.20491 0.00000 -0.10335 0.31679 0.16173
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199 19F 0 0.00000 0.01429 0.00000 0.00000 0.00000
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200 19F+1 -0.01796 0.00000 -0.00045 0.00120 0.00236
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201 19F-1 0.04355 0.00000 0.01373 -0.00248 0.06037
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202 19F+2 0.00000 0.01653 0.00000 0.00000 0.00000
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203 19F-2 0.00000 0.00282 0.00000 0.00000 0.00000
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204 19F+3 -0.03626 0.00000 0.00151 0.02548 0.01513
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205 19F-3 0.00290 0.00000 0.00124 -0.03618 0.06028
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206 20F 0 0.00000 -0.00303 0.00000 0.00000 0.00000
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207 20F+1 0.00413 0.00000 -0.00010 -0.00030 -0.00065
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208 20F-1 -0.01149 0.00000 -0.00516 -0.00355 -0.01314
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209 20F+2 0.00000 -0.00335 0.00000 0.00000 0.00000
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210 20F-2 0.00000 -0.00091 0.00000 0.00000 0.00000
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211 20F+3 0.00779 0.00000 -0.00088 -0.00589 -0.00469
|
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212 20F-3 -0.00096 0.00000 -0.00248 0.00361 -0.01124
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213 21G 0 -0.01666 0.00000 0.00818 -0.03797 -0.01560
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214 21G+1 0.00000 -0.00018 0.00000 0.00000 0.00000
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215 21G-1 0.00000 0.00351 0.00000 0.00000 0.00000
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216 21G+2 -0.02796 0.00000 0.01214 -0.05308 -0.02431
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217 21G-2 0.00446 0.00000 0.00256 0.00190 -0.00416
|
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218 21G+3 0.00000 0.00004 0.00000 0.00000 0.00000
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219 21G-3 0.00000 0.00326 0.00000 0.00000 0.00000
|
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220 21G+4 -0.04255 0.00000 0.01434 -0.05556 -0.03867
|
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221 21G-4 -0.00857 0.00000 0.00114 -0.00674 -0.01391
|
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222 22G 0 0.00061 0.00000 -0.00011 0.00616 -0.00082
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223 22G+1 0.00000 0.00004 0.00000 0.00000 0.00000
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224 22G-1 0.00000 0.00025 0.00000 0.00000 0.00000
|
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225 22G+2 0.00202 0.00000 -0.00015 0.00864 -0.00118
|
|
226 22G-2 -0.00220 0.00000 -0.00056 -0.00027 0.00027
|
|
227 22G+3 0.00000 -0.00003 0.00000 0.00000 0.00000
|
|
228 22G-3 0.00000 0.00014 0.00000 0.00000 0.00000
|
|
229 22G+4 0.00537 0.00000 0.00063 0.00946 -0.00039
|
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230 22G-4 0.00008 0.00000 -0.00024 0.00266 0.00121
|
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231 23H 0 0.00000 -0.00107 0.00000 0.00000 0.00000
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232 23H+1 -0.00004 0.00000 -0.00019 -0.00003 0.00030
|
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233 23H-1 -0.00308 0.00000 0.00024 -0.00613 -0.00274
|
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234 23H+2 0.00000 -0.00148 0.00000 0.00000 0.00000
|
|
235 23H-2 0.00000 -0.00016 0.00000 0.00000 0.00000
|
|
236 23H+3 0.00026 0.00000 -0.00051 -0.00026 0.00099
|
|
237 23H-3 -0.00315 0.00000 0.00060 -0.00533 -0.00292
|
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238 23H+4 0.00000 -0.00140 0.00000 0.00000 0.00000
|
|
239 23H-4 0.00000 -0.00016 0.00000 0.00000 0.00000
|
|
240 23H+5 0.00226 0.00000 -0.00033 -0.00069 0.00268
|
|
241 23H-5 -0.00266 0.00000 0.00160 -0.00345 -0.00438
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.37032 0.39051 0.45766 0.46032 0.47344
|
|
1 1 O 1S 0.02169 0.00000 0.01661 0.00000 -0.00305
|
|
2 2S -0.03783 0.00000 -0.04105 0.00000 0.00677
|
|
3 3S 0.00536 0.00000 -0.03231 0.00000 0.00367
|
|
4 4S -0.11065 0.00000 -0.15500 0.00000 -0.00019
|
|
5 5S -0.22973 0.00000 1.10360 0.00000 0.26033
|
|
6 6S -1.52293 0.00000 1.30950 0.00000 -0.32770
|
|
7 7PX 0.03308 0.00000 0.04023 0.00000 0.02042
|
|
8 7PY -0.00633 0.00000 -0.03421 0.00000 0.00323
|
|
9 7PZ 0.00000 -0.05677 0.00000 -0.00496 0.00000
|
|
10 8PX 0.07082 0.00000 0.13404 0.00000 0.04485
|
|
11 8PY -0.03154 0.00000 -0.04056 0.00000 -0.00062
|
|
12 8PZ 0.00000 -0.14588 0.00000 0.00930 0.00000
|
|
13 9PX 0.02274 0.00000 -0.11328 0.00000 0.01966
|
|
14 9PY 0.09275 0.00000 -0.25605 0.00000 0.01130
|
|
15 9PZ 0.00000 -0.03586 0.00000 -0.06776 0.00000
|
|
16 10PX 1.07982 0.00000 -2.17445 0.00000 0.20788
|
|
17 10PY -1.34440 0.00000 1.92924 0.00000 0.96539
|
|
18 10PZ 0.00000 -1.08037 0.00000 -0.56808 0.00000
|
|
19 11PX 1.60273 0.00000 -2.33850 0.00000 -0.54206
|
|
20 11PY -0.08259 0.00000 2.76995 0.00000 1.43602
|
|
21 11PZ 0.00000 1.73668 0.00000 -0.60093 0.00000
|
|
22 12D 0 -0.00149 0.00000 -0.00111 0.00000 0.00033
|
|
23 12D+1 0.00000 0.00445 0.00000 0.00111 0.00000
|
|
24 12D-1 0.00000 0.00148 0.00000 -0.00048 0.00000
|
|
25 12D+2 -0.00216 0.00000 0.00119 0.00000 -0.00241
|
|
26 12D-2 0.00126 0.00000 -0.00004 0.00000 0.00056
|
|
27 13D 0 -0.00085 0.00000 0.01073 0.00000 -0.00163
|
|
28 13D+1 0.00000 -0.02327 0.00000 -0.01824 0.00000
|
|
29 13D-1 0.00000 -0.00347 0.00000 0.00353 0.00000
|
|
30 13D+2 0.00955 0.00000 -0.01489 0.00000 0.01203
|
|
31 13D-2 -0.01070 0.00000 -0.00040 0.00000 0.01261
|
|
32 14D 0 -0.03399 0.00000 -0.11254 0.00000 0.00208
|
|
33 14D+1 0.00000 0.13668 0.00000 0.07965 0.00000
|
|
34 14D-1 0.00000 0.00875 0.00000 -0.02296 0.00000
|
|
35 14D+2 -0.01470 0.00000 0.14080 0.00000 -0.08210
|
|
36 14D-2 0.02576 0.00000 -0.03812 0.00000 -0.05187
|
|
37 15D 0 0.03311 0.00000 -0.03707 0.00000 0.06201
|
|
38 15D+1 0.00000 0.14973 0.00000 0.40417 0.00000
|
|
39 15D-1 0.00000 -0.19142 0.00000 -0.04552 0.00000
|
|
40 15D+2 -0.48156 0.00000 1.68462 0.00000 0.07383
|
|
41 15D-2 0.11663 0.00000 -0.17764 0.00000 -0.54625
|
|
42 16F 0 0.00000 -0.00357 0.00000 0.00080 0.00000
|
|
43 16F+1 -0.00104 0.00000 0.00045 0.00000 -0.00003
|
|
44 16F-1 -0.00120 0.00000 -0.00131 0.00000 -0.00124
|
|
45 16F+2 0.00000 0.00122 0.00000 0.00016 0.00000
|
|
46 16F-2 0.00000 -0.00115 0.00000 -0.00105 0.00000
|
|
47 16F+3 0.00141 0.00000 0.00074 0.00000 -0.00237
|
|
48 16F-3 -0.00066 0.00000 -0.00200 0.00000 -0.00065
|
|
49 17F 0 0.00000 0.02062 0.00000 -0.00214 0.00000
|
|
50 17F+1 0.00760 0.00000 0.00339 0.00000 -0.00083
|
|
51 17F-1 0.00573 0.00000 0.00779 0.00000 0.00608
|
|
52 17F+2 0.00000 -0.00806 0.00000 -0.00241 0.00000
|
|
53 17F-2 0.00000 0.00694 0.00000 0.00718 0.00000
|
|
54 17F+3 -0.01124 0.00000 -0.01183 0.00000 0.01555
|
|
55 17F-3 0.00502 0.00000 0.01748 0.00000 0.00473
|
|
56 18F 0 0.00000 0.04400 0.00000 0.11027 0.00000
|
|
57 18F+1 -0.03259 0.00000 0.15463 0.00000 -0.01954
|
|
58 18F-1 0.02480 0.00000 -0.10284 0.00000 -0.07270
|
|
59 18F+2 0.00000 -0.10765 0.00000 -0.11224 0.00000
|
|
60 18F-2 0.00000 0.04264 0.00000 0.03014 0.00000
|
|
61 18F+3 0.01169 0.00000 -0.18298 0.00000 0.06009
|
|
62 18F-3 -0.01621 0.00000 -0.07618 0.00000 0.11679
|
|
63 19G 0 0.00089 0.00000 0.00039 0.00000 0.00040
|
|
64 19G+1 0.00000 0.00137 0.00000 0.00141 0.00000
|
|
65 19G-1 0.00000 -0.00059 0.00000 0.00017 0.00000
|
|
66 19G+2 -0.00079 0.00000 0.00185 0.00000 0.00023
|
|
67 19G-2 0.00059 0.00000 0.00041 0.00000 -0.00111
|
|
68 19G+3 0.00000 -0.00083 0.00000 -0.00055 0.00000
|
|
69 19G-3 0.00000 0.00088 0.00000 0.00028 0.00000
|
|
70 19G+4 -0.00002 0.00000 0.00101 0.00000 0.00133
|
|
71 19G-4 -0.00096 0.00000 -0.00094 0.00000 0.00053
|
|
72 20G 0 -0.00090 0.00000 0.00599 0.00000 -0.00339
|
|
73 20G+1 0.00000 -0.02411 0.00000 -0.01881 0.00000
|
|
74 20G-1 0.00000 0.00705 0.00000 0.00161 0.00000
|
|
75 20G+2 0.00093 0.00000 -0.02548 0.00000 0.00320
|
|
76 20G-2 -0.00351 0.00000 0.00120 0.00000 0.01048
|
|
77 20G+3 0.00000 0.01636 0.00000 0.01282 0.00000
|
|
78 20G-3 0.00000 -0.01383 0.00000 -0.00775 0.00000
|
|
79 20G+4 0.01006 0.00000 0.01033 0.00000 -0.02137
|
|
80 20G-4 0.00448 0.00000 -0.00356 0.00000 -0.01459
|
|
81 21H 0 0.00000 -0.00252 0.00000 -0.00145 0.00000
|
|
82 21H+1 -0.00059 0.00000 -0.00157 0.00000 0.00052
|
|
83 21H-1 -0.00019 0.00000 0.00070 0.00000 0.00042
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96 5S -0.89710 0.00000 -2.31245 0.00000 -0.47753
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115 11D+1 0.00000 0.05903 0.00000 0.02460 0.00000
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116 11D-1 0.00000 -0.01512 0.00000 0.00234 0.00000
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119 12D 0 -0.12131 0.00000 0.11218 0.00000 -0.01466
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120 12D+1 0.00000 0.19763 0.00000 0.34469 0.00000
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121 12D-1 0.00000 -0.02702 0.00000 -0.12128 0.00000
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122 12D+2 0.06210 0.00000 -0.08909 0.00000 -0.23219
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123 12D-2 -0.04077 0.00000 0.20856 0.00000 -0.34719
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124 13F 0 0.00000 -0.00136 0.00000 0.00145 0.00000
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125 13F+1 0.00097 0.00000 0.00849 0.00000 0.00001
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126 13F-1 -0.00163 0.00000 -0.00126 0.00000 -0.00059
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127 13F+2 0.00000 0.00184 0.00000 -0.00174 0.00000
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128 13F-2 0.00000 -0.00165 0.00000 0.00148 0.00000
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129 13F+3 0.00082 0.00000 -0.00619 0.00000 0.00362
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130 13F-3 0.00024 0.00000 0.00597 0.00000 0.00005
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131 14F 0 0.00000 -0.04420 0.00000 -0.05363 0.00000
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132 14F+1 0.00088 0.00000 0.00430 0.00000 0.00185
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133 14F-1 0.00259 0.00000 -0.01174 0.00000 0.02615
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134 14F+2 0.00000 0.05248 0.00000 0.05861 0.00000
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138 15G 0 -0.00013 0.00000 -0.00188 0.00000 0.00001
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139 15G+1 0.00000 -0.00534 0.00000 -0.00481 0.00000
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140 15G-1 0.00000 0.00127 0.00000 0.00123 0.00000
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141 15G+2 0.00043 0.00000 0.00188 0.00000 0.00155
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142 15G-2 -0.00049 0.00000 -0.00153 0.00000 0.00280
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143 15G+3 0.00000 0.00413 0.00000 0.00283 0.00000
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144 15G-3 0.00000 -0.00310 0.00000 -0.00297 0.00000
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145 15G+4 0.00029 0.00000 0.00074 0.00000 -0.00573
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146 15G-4 0.00213 0.00000 0.00253 0.00000 -0.00374
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147 3 Cl 1S 0.01955 0.00000 -0.02114 0.00000 -0.00252
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148 2S -0.01926 0.00000 0.02267 0.00000 0.00437
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149 3S 0.11443 0.00000 -0.11741 0.00000 -0.00865
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150 4S 0.04358 0.00000 0.01221 0.00000 0.03714
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151 5S -0.07998 0.00000 -0.24627 0.00000 -0.18012
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152 6S 1.43936 0.00000 -1.40544 0.00000 0.14858
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153 7S -2.51423 0.00000 6.21945 0.00000 1.30824
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154 8PX 0.00272 0.00000 -0.00223 0.00000 -0.00895
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155 8PY -0.00771 0.00000 0.00085 0.00000 0.00166
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156 8PZ 0.00000 -0.00653 0.00000 -0.00048 0.00000
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157 9PX -0.00722 0.00000 0.00731 0.00000 0.03099
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158 9PY 0.01969 0.00000 0.00155 0.00000 -0.00626
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159 9PZ 0.00000 0.02065 0.00000 0.00266 0.00000
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160 10PX -0.00076 0.00000 0.01031 0.00000 0.04861
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161 10PY -0.01399 0.00000 0.03839 0.00000 -0.00973
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162 10PZ 0.00000 0.02350 0.00000 0.00943 0.00000
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163 11PX -0.03535 0.00000 -0.01101 0.00000 -0.02092
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164 11PY 0.29274 0.00000 -0.45133 0.00000 -0.05351
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165 11PZ 0.00000 0.01803 0.00000 -0.03044 0.00000
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166 12PX -0.03478 0.00000 0.16615 0.00000 0.19077
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167 12PY -0.86207 0.00000 2.82251 0.00000 0.63742
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168 12PZ 0.00000 0.12936 0.00000 0.11513 0.00000
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169 13PX -0.11732 0.00000 -0.03914 0.00000 -0.08259
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170 13PY -1.02226 0.00000 1.54791 0.00000 0.30487
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171 13PZ 0.00000 -0.86146 0.00000 0.03909 0.00000
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172 14D 0 0.23900 0.00000 -0.59218 0.00000 -0.40107
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174 14D-1 0.00000 -0.09574 0.00000 0.06181 0.00000
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176 14D-2 0.14534 0.00000 0.06370 0.00000 -0.47420
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177 15D 0 -0.06410 0.00000 0.00085 0.00000 -0.04126
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178 15D+1 0.00000 0.00149 0.00000 0.00468 0.00000
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179 15D-1 0.00000 0.06911 0.00000 -0.01679 0.00000
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180 15D+2 -0.07074 0.00000 -0.03658 0.00000 -0.01910
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181 15D-2 -0.00914 0.00000 -0.00388 0.00000 -0.10231
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183 16D+1 0.00000 -0.00404 0.00000 -0.12224 0.00000
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184 16D-1 0.00000 0.01186 0.00000 -0.00045 0.00000
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185 16D+2 0.00121 0.00000 0.00129 0.00000 0.04056
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186 16D-2 0.02192 0.00000 0.00058 0.00000 -0.07180
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187 17D 0 -0.01043 0.00000 0.00550 0.00000 -0.01268
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188 17D+1 0.00000 -0.00043 0.00000 -0.02071 0.00000
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189 17D-1 0.00000 0.00992 0.00000 -0.00169 0.00000
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190 17D+2 -0.00256 0.00000 -0.01035 0.00000 0.00433
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191 17D-2 0.00340 0.00000 -0.00004 0.00000 -0.02593
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192 18F 0 0.00000 0.08741 0.00000 -0.01365 0.00000
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193 18F+1 -0.02927 0.00000 0.00886 0.00000 -0.03509
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194 18F-1 0.28135 0.00000 -0.34698 0.00000 0.01843
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195 18F+2 0.00000 0.11498 0.00000 -0.02448 0.00000
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196 18F-2 0.00000 -0.00719 0.00000 -0.03182 0.00000
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197 18F+3 -0.06342 0.00000 -0.04076 0.00000 -0.06019
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198 18F-3 0.29009 0.00000 -0.40906 0.00000 -0.09685
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199 19F 0 0.00000 -0.02917 0.00000 -0.00149 0.00000
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200 19F+1 0.01154 0.00000 -0.00636 0.00000 0.02387
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201 19F-1 -0.05011 0.00000 -0.01133 0.00000 -0.03917
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202 19F+2 0.00000 -0.03820 0.00000 0.00668 0.00000
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203 19F-2 0.00000 0.00316 0.00000 -0.00147 0.00000
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204 19F+3 0.02058 0.00000 0.01143 0.00000 0.06362
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205 19F-3 -0.02352 0.00000 -0.05522 0.00000 0.01148
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206 20F 0 0.00000 0.00850 0.00000 0.00031 0.00000
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211 20F+3 -0.00553 0.00000 -0.00422 0.00000 -0.01648
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213 21G 0 -0.03547 0.00000 0.04166 0.00000 -0.00308
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214 21G+1 0.00000 -0.00087 0.00000 0.00184 0.00000
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215 21G-1 0.00000 0.01021 0.00000 0.00034 0.00000
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216 21G+2 -0.04900 0.00000 0.06431 0.00000 0.00371
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217 21G-2 -0.01006 0.00000 0.00364 0.00000 -0.00536
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218 21G+3 0.00000 -0.00054 0.00000 0.01163 0.00000
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219 21G-3 0.00000 0.01072 0.00000 -0.00699 0.00000
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220 21G+4 -0.05545 0.00000 0.10412 0.00000 0.01774
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223 22G+1 0.00000 0.00028 0.00000 0.00071 0.00000
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224 22G-1 0.00000 -0.00109 0.00000 -0.00076 0.00000
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225 22G+2 0.00990 0.00000 -0.00730 0.00000 0.00129
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226 22G-2 0.00285 0.00000 -0.00131 0.00000 0.00327
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227 22G+3 0.00000 0.00019 0.00000 -0.00069 0.00000
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228 22G-3 0.00000 -0.00133 0.00000 0.00229 0.00000
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229 22G+4 0.00888 0.00000 -0.01193 0.00000 -0.00460
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230 22G-4 0.00197 0.00000 0.00107 0.00000 -0.00237
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231 23H 0 0.00000 -0.00103 0.00000 0.00006 0.00000
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232 23H+1 0.00029 0.00000 -0.00009 0.00000 0.00072
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233 23H-1 -0.00338 0.00000 0.00438 0.00000 0.00005
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234 23H+2 0.00000 -0.00158 0.00000 0.00036 0.00000
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235 23H-2 0.00000 -0.00053 0.00000 0.00005 0.00000
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236 23H+3 0.00063 0.00000 -0.00035 0.00000 0.00087
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237 23H-3 -0.00342 0.00000 0.00539 0.00000 0.00063
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238 23H+4 0.00000 -0.00199 0.00000 0.00037 0.00000
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239 23H-4 0.00000 -0.00058 0.00000 0.00142 0.00000
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240 23H+5 0.00028 0.00000 -0.00148 0.00000 -0.00274
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241 23H-5 -0.00476 0.00000 0.01076 0.00000 -0.00143
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26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 0.54120 0.55826 0.60593 0.69869 0.74470
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1 1 O 1S -0.01388 0.00000 0.00000 0.04284 0.02126
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2 2S 0.02417 0.00000 0.00000 -0.07917 -0.04185
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3 3S -0.00895 0.00000 0.00000 0.02424 -0.00657
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4 4S 0.21476 0.00000 0.00000 -0.62953 0.32432
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5 5S -0.50451 0.00000 0.00000 0.58728 -4.44034
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6 6S -2.81226 0.00000 0.00000 14.27291 -4.89651
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8 7PY -0.01754 0.00000 0.00000 0.01540 0.00398
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9 7PZ 0.00000 -0.01416 -0.01556 0.00000 0.00000
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10 8PX -0.03316 0.00000 0.00000 0.04280 -0.07247
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11 8PY 0.00374 0.00000 0.00000 -0.03761 0.02301
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12 8PZ 0.00000 -0.02542 0.00207 0.00000 0.00000
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14 9PY -0.26453 0.00000 0.00000 0.36963 -0.11780
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15 9PZ 0.00000 -0.02429 -0.12681 0.00000 0.00000
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16 10PX 0.50108 0.00000 0.00000 -4.46200 2.90103
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18 10PZ 0.00000 0.26413 -0.91290 0.00000 0.00000
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19 11PX -1.33872 0.00000 0.00000 -2.52975 2.07988
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20 11PY 1.11249 0.00000 0.00000 -0.73995 -2.07465
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21 11PZ 0.00000 -0.39961 -1.12087 0.00000 0.00000
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22 12D 0 0.00197 0.00000 0.00000 -0.00560 -0.00148
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24 12D-1 0.00000 0.00037 -0.00050 0.00000 0.00000
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25 12D+2 -0.00045 0.00000 0.00000 0.00291 0.00244
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26 12D-2 0.00005 0.00000 0.00000 -0.00231 0.00026
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28 13D+1 0.00000 0.00925 -0.02114 0.00000 0.00000
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29 13D-1 0.00000 -0.01614 0.00051 0.00000 0.00000
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30 13D+2 0.00405 0.00000 0.00000 -0.02413 -0.01399
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31 13D-2 -0.01052 0.00000 0.00000 0.01690 -0.01080
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32 14D 0 0.08929 0.00000 0.00000 -0.20825 0.21745
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33 14D+1 0.00000 -0.05044 0.12025 0.00000 0.00000
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34 14D-1 0.00000 0.00361 -0.03423 0.00000 0.00000
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35 14D+2 -0.12039 0.00000 0.00000 0.29144 -0.24438
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36 14D-2 0.07517 0.00000 0.00000 -0.17326 0.27127
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37 15D 0 0.28787 0.00000 0.00000 -1.20625 0.19045
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38 15D+1 0.00000 -0.17667 0.67941 0.00000 0.00000
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39 15D-1 0.00000 0.03340 -0.12708 0.00000 0.00000
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40 15D+2 0.54253 0.00000 0.00000 0.57917 -0.69152
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41 15D-2 0.32993 0.00000 0.00000 -0.88806 1.03780
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42 16F 0 0.00000 0.00218 0.00118 0.00000 0.00000
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43 16F+1 0.00232 0.00000 0.00000 -0.00041 0.00372
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44 16F-1 -0.00125 0.00000 0.00000 0.00302 0.00182
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45 16F+2 0.00000 0.00116 0.00109 0.00000 0.00000
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46 16F-2 0.00000 -0.00017 -0.00060 0.00000 0.00000
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47 16F+3 -0.00056 0.00000 0.00000 0.00171 -0.00143
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48 16F-3 -0.00005 0.00000 0.00000 0.00140 0.00592
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49 17F 0 0.00000 -0.01235 -0.00355 0.00000 0.00000
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50 17F+1 -0.01793 0.00000 0.00000 0.00990 -0.04161
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51 17F-1 0.01050 0.00000 0.00000 -0.01957 -0.00330
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52 17F+2 0.00000 -0.00672 -0.00832 0.00000 0.00000
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53 17F-2 0.00000 0.00104 0.00363 0.00000 0.00000
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54 17F+3 0.00772 0.00000 0.00000 -0.01743 0.03210
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55 17F-3 -0.00420 0.00000 0.00000 -0.00324 -0.05225
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56 18F 0 0.00000 -0.01417 0.17663 0.00000 0.00000
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57 18F+1 -0.00561 0.00000 0.00000 0.26264 -0.02111
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58 18F-1 -0.03953 0.00000 0.00000 0.04037 0.14653
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59 18F+2 0.00000 0.09159 -0.16044 0.00000 0.00000
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60 18F-2 0.00000 -0.03126 0.07571 0.00000 0.00000
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61 18F+3 0.01815 0.00000 0.00000 -0.22596 -0.08400
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62 18F-3 -0.16930 0.00000 0.00000 0.39338 -0.17017
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63 19G 0 0.00013 0.00000 0.00000 -0.00216 -0.00284
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64 19G+1 0.00000 -0.00059 0.00197 0.00000 0.00000
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65 19G-1 0.00000 0.00105 -0.00005 0.00000 0.00000
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66 19G+2 0.00216 0.00000 0.00000 -0.00086 0.00186
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67 19G-2 0.00007 0.00000 0.00000 -0.00049 -0.00006
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68 19G+3 0.00000 0.00049 -0.00131 0.00000 0.00000
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69 19G-3 0.00000 0.00025 0.00137 0.00000 0.00000
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70 19G+4 0.00025 0.00000 0.00000 -0.00281 -0.00561
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71 19G-4 0.00056 0.00000 0.00000 0.00189 0.00084
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72 20G 0 -0.00621 0.00000 0.00000 0.02688 0.00419
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73 20G+1 0.00000 0.01063 -0.02958 0.00000 0.00000
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74 20G-1 0.00000 -0.00588 0.00474 0.00000 0.00000
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75 20G+2 -0.00508 0.00000 0.00000 -0.01489 0.00054
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76 20G-2 -0.00535 0.00000 0.00000 0.01397 -0.01617
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77 20G+3 0.00000 -0.00828 0.02070 0.00000 0.00000
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78 20G-3 0.00000 0.00277 -0.01764 0.00000 0.00000
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79 20G+4 -0.00782 0.00000 0.00000 0.03452 0.03709
|
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80 20G-4 0.01121 0.00000 0.00000 -0.03796 0.03061
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81 21H 0 0.00000 0.00087 -0.00242 0.00000 0.00000
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82 21H+1 0.00027 0.00000 0.00000 -0.00224 -0.00064
|
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83 21H-1 0.00040 0.00000 0.00000 -0.00024 -0.00092
|
|
84 21H+2 0.00000 -0.00151 0.00298 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00038 -0.00133 0.00000 0.00000
|
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86 21H+3 -0.00058 0.00000 0.00000 0.00213 0.00174
|
|
87 21H-3 0.00106 0.00000 0.00000 -0.00249 0.00124
|
|
88 21H+4 0.00000 0.00096 -0.00192 0.00000 0.00000
|
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89 21H-4 0.00000 -0.00072 0.00219 0.00000 0.00000
|
|
90 21H+5 0.00061 0.00000 0.00000 -0.00214 -0.00453
|
|
91 21H-5 -0.00143 0.00000 0.00000 0.00341 -0.00253
|
|
92 2 H 1S -0.00415 0.00000 0.00000 0.01177 -0.00978
|
|
93 2S -0.08263 0.00000 0.00000 0.10491 -0.36752
|
|
94 3S 0.92796 0.00000 0.00000 -4.57693 2.77109
|
|
95 4S -0.96524 0.00000 0.00000 -7.87158 8.41412
|
|
96 5S -0.36710 0.00000 0.00000 0.32483 -0.35065
|
|
97 6PX -0.00446 0.00000 0.00000 0.00381 0.00299
|
|
98 6PY 0.00008 0.00000 0.00000 0.00379 -0.00436
|
|
99 6PZ 0.00000 0.00265 -0.00873 0.00000 0.00000
|
|
100 7PX 0.01380 0.00000 0.00000 -0.01747 -0.09712
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|
101 7PY 0.00223 0.00000 0.00000 -0.02130 0.03112
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|
102 7PZ 0.00000 -0.01318 0.03813 0.00000 0.00000
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|
103 8PX 0.41765 0.00000 0.00000 -1.57207 1.60680
|
|
104 8PY -0.01895 0.00000 0.00000 0.35811 -0.06300
|
|
105 8PZ 0.00000 -0.07930 0.19201 0.00000 0.00000
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|
106 9PX 0.40872 0.00000 0.00000 -2.92535 4.52054
|
|
107 9PY 0.67319 0.00000 0.00000 -0.27442 1.03950
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|
108 9PZ 0.00000 -0.51124 1.99064 0.00000 0.00000
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109 10D 0 0.00157 0.00000 0.00000 0.00053 0.00951
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110 10D+1 0.00000 0.00123 -0.00304 0.00000 0.00000
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111 10D-1 0.00000 -0.00501 0.00067 0.00000 0.00000
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112 10D+2 -0.00343 0.00000 0.00000 -0.00009 -0.01580
|
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113 10D-2 0.00361 0.00000 0.00000 -0.00250 0.00256
|
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114 11D 0 -0.03616 0.00000 0.00000 0.08021 -0.09761
|
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115 11D+1 0.00000 -0.01898 0.04314 0.00000 0.00000
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116 11D-1 0.00000 0.02300 -0.00952 0.00000 0.00000
|
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117 11D+2 0.06106 0.00000 0.00000 -0.12630 0.16757
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118 11D-2 -0.03460 0.00000 0.00000 0.06891 -0.01972
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119 12D 0 -0.06230 0.00000 0.00000 0.16433 -0.47507
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120 12D+1 0.00000 -0.16671 0.53443 0.00000 0.00000
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121 12D-1 0.00000 -0.02087 -0.12518 0.00000 0.00000
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|
122 12D+2 0.22744 0.00000 0.00000 -0.34265 1.05424
|
|
123 12D-2 0.15770 0.00000 0.00000 -0.10357 0.15205
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124 13F 0 0.00000 -0.00050 0.00216 0.00000 0.00000
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125 13F+1 -0.00330 0.00000 0.00000 0.01303 -0.00436
|
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126 13F-1 0.00183 0.00000 0.00000 -0.00602 0.00195
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127 13F+2 0.00000 0.00022 -0.00269 0.00000 0.00000
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128 13F-2 0.00000 -0.00064 0.00140 0.00000 0.00000
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129 13F+3 0.00062 0.00000 0.00000 -0.00959 0.00178
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130 13F-3 -0.00369 0.00000 0.00000 0.01210 -0.00311
|
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131 14F 0 0.00000 0.02724 -0.08304 0.00000 0.00000
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132 14F+1 -0.01910 0.00000 0.00000 -0.00429 -0.12368
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133 14F-1 -0.00863 0.00000 0.00000 0.02074 -0.01318
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134 14F+2 0.00000 -0.03310 0.09613 0.00000 0.00000
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135 14F-2 0.00000 0.01739 -0.04588 0.00000 0.00000
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136 14F+3 0.06122 0.00000 0.00000 -0.03701 0.21501
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|
137 14F-3 0.00577 0.00000 0.00000 -0.03028 0.00488
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|
138 15G 0 0.00048 0.00000 0.00000 -0.00014 0.00509
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139 15G+1 0.00000 0.00246 -0.00743 0.00000 0.00000
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|
140 15G-1 0.00000 -0.00058 0.00157 0.00000 0.00000
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141 15G+2 -0.00149 0.00000 0.00000 0.00108 -0.00889
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142 15G-2 -0.00044 0.00000 0.00000 0.00023 -0.00085
|
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143 15G+3 0.00000 -0.00216 0.00503 0.00000 0.00000
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144 15G-3 0.00000 0.00157 -0.00390 0.00000 0.00000
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145 15G+4 0.00402 0.00000 0.00000 -0.00352 0.01463
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|
146 15G-4 -0.00076 0.00000 0.00000 0.00016 -0.00138
|
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147 3 Cl 1S -0.00891 0.00000 0.00000 -0.00732 -0.00592
|
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148 2S 0.01273 0.00000 0.00000 -0.00522 -0.00101
|
|
149 3S -0.04032 0.00000 0.00000 -0.08322 -0.05777
|
|
150 4S 0.06481 0.00000 0.00000 -0.27503 -0.16014
|
|
151 5S -0.29408 0.00000 0.00000 0.94675 0.60709
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152 6S -0.63527 0.00000 0.00000 -0.86975 -1.02294
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153 7S 3.54258 0.00000 0.00000 -3.46800 -1.23272
|
|
154 8PX 0.00142 0.00000 0.00000 -0.00093 0.00214
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155 8PY 0.00174 0.00000 0.00000 -0.00016 -0.00429
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156 8PZ 0.00000 0.00424 -0.00026 0.00000 0.00000
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157 9PX -0.00557 0.00000 0.00000 0.00247 -0.00431
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158 9PY -0.00276 0.00000 0.00000 -0.00329 0.01226
|
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159 9PZ 0.00000 -0.01517 0.00105 0.00000 0.00000
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160 10PX -0.01154 0.00000 0.00000 0.00310 0.00684
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161 10PY 0.02238 0.00000 0.00000 -0.04179 0.00265
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162 10PZ 0.00000 -0.02468 0.00348 0.00000 0.00000
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163 11PX 0.00661 0.00000 0.00000 -0.00687 -0.07017
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164 11PY -0.32747 0.00000 0.00000 0.51585 0.20775
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165 11PZ 0.00000 0.00665 -0.01773 0.00000 0.00000
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166 12PX 0.03390 0.00000 0.00000 0.01594 0.28846
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167 12PY 1.80551 0.00000 0.00000 -3.04414 -1.48892
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168 12PZ 0.00000 -0.14955 0.08218 0.00000 0.00000
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169 13PX 0.21222 0.00000 0.00000 0.46387 -0.67947
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170 13PY 1.09756 0.00000 0.00000 -0.85564 -0.06301
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171 13PZ 0.00000 0.47163 0.24817 0.00000 0.00000
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172 14D 0 -1.16750 0.00000 0.00000 0.49810 0.02123
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173 14D+1 0.00000 -0.16382 0.54239 0.00000 0.00000
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174 14D-1 0.00000 0.96135 0.38795 0.00000 0.00000
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175 14D+2 -0.51628 0.00000 0.00000 1.21125 0.28723
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176 14D-2 0.42305 0.00000 0.00000 0.46174 -0.48229
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177 15D 0 0.00457 0.00000 0.00000 0.00522 0.03359
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178 15D+1 0.00000 -0.00357 0.02274 0.00000 0.00000
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179 15D-1 0.00000 0.03582 -0.00917 0.00000 0.00000
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180 15D+2 -0.01358 0.00000 0.00000 0.05546 0.06027
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181 15D-2 0.02664 0.00000 0.00000 -0.00013 -0.02899
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182 16D 0 -0.08972 0.00000 0.00000 -0.06593 -0.05973
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183 16D+1 0.00000 -0.02685 0.09189 0.00000 0.00000
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184 16D-1 0.00000 0.14101 0.04616 0.00000 0.00000
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185 16D+2 0.08562 0.00000 0.00000 -0.04648 -0.05563
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186 16D-2 0.05420 0.00000 0.00000 0.05975 -0.09109
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187 17D 0 -0.01863 0.00000 0.00000 -0.00647 -0.00730
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188 17D+1 0.00000 -0.00538 0.01962 0.00000 0.00000
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189 17D-1 0.00000 0.03247 0.00853 0.00000 0.00000
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190 17D+2 0.00848 0.00000 0.00000 0.00628 -0.00301
|
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191 17D-2 0.01349 0.00000 0.00000 0.01438 -0.02318
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|
192 18F 0 0.00000 0.00347 -0.02049 0.00000 0.00000
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193 18F+1 0.01602 0.00000 0.00000 0.00008 -0.04452
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194 18F-1 -0.27927 0.00000 0.00000 0.47329 0.18720
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195 18F+2 0.00000 0.00858 -0.01798 0.00000 0.00000
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196 18F-2 0.00000 0.00941 -0.09726 0.00000 0.00000
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197 18F+3 -0.00261 0.00000 0.00000 -0.00784 -0.05546
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198 18F-3 -0.31320 0.00000 0.00000 0.42509 0.18809
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199 19F 0 0.00000 -0.02278 -0.00282 0.00000 0.00000
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200 19F+1 -0.01148 0.00000 0.00000 -0.00622 0.01342
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201 19F-1 -0.00051 0.00000 0.00000 -0.01662 -0.00318
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202 19F+2 0.00000 -0.03101 -0.00289 0.00000 0.00000
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203 19F-2 0.00000 -0.00523 0.03253 0.00000 0.00000
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204 19F+3 -0.02183 0.00000 0.00000 -0.00521 0.00608
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205 19F-3 -0.01763 0.00000 0.00000 0.02497 0.00028
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206 20F 0 0.00000 0.00745 0.00060 0.00000 0.00000
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207 20F+1 0.00233 0.00000 0.00000 0.00313 -0.00678
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208 20F-1 -0.00065 0.00000 0.00000 0.01108 0.00769
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209 20F+2 0.00000 0.00978 0.00253 0.00000 0.00000
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210 20F-2 0.00000 0.00188 -0.01183 0.00000 0.00000
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211 20F+3 0.00509 0.00000 0.00000 0.00589 -0.00442
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212 20F-3 0.00194 0.00000 0.00000 0.00030 0.00308
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213 21G 0 0.04126 0.00000 0.00000 -0.05178 0.00162
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214 21G+1 0.00000 0.00174 -0.00250 0.00000 0.00000
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215 21G-1 0.00000 -0.02536 -0.00482 0.00000 0.00000
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216 21G+2 0.05277 0.00000 0.00000 -0.06986 -0.00857
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217 21G-2 0.00452 0.00000 0.00000 -0.01097 0.01695
|
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218 21G+3 0.00000 0.00157 0.00584 0.00000 0.00000
|
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219 21G-3 0.00000 -0.01945 -0.01321 0.00000 0.00000
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220 21G+4 0.05510 0.00000 0.00000 -0.05613 -0.02082
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221 21G-4 -0.01542 0.00000 0.00000 -0.01358 0.00631
|
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222 22G 0 -0.00476 0.00000 0.00000 0.00338 -0.00397
|
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223 22G+1 0.00000 -0.00037 0.00104 0.00000 0.00000
|
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224 22G-1 0.00000 0.00264 -0.00045 0.00000 0.00000
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225 22G+2 -0.00500 0.00000 0.00000 0.00389 -0.00189
|
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226 22G-2 -0.00244 0.00000 0.00000 0.00217 -0.00456
|
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227 22G+3 0.00000 -0.00014 -0.00119 0.00000 0.00000
|
|
228 22G-3 0.00000 0.00154 0.00313 0.00000 0.00000
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229 22G+4 -0.00333 0.00000 0.00000 -0.00252 0.00256
|
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230 22G-4 0.00124 0.00000 0.00000 0.00362 0.00036
|
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231 23H 0 0.00000 0.00272 0.00073 0.00000 0.00000
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232 23H+1 -0.00037 0.00000 0.00000 0.00113 -0.00182
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233 23H-1 0.00441 0.00000 0.00000 -0.00834 0.00010
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234 23H+2 0.00000 0.00365 0.00137 0.00000 0.00000
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235 23H-2 0.00000 0.00040 -0.00046 0.00000 0.00000
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236 23H+3 -0.00017 0.00000 0.00000 0.00235 -0.00355
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237 23H-3 0.00438 0.00000 0.00000 -0.00801 -0.00127
|
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238 23H+4 0.00000 0.00321 0.00109 0.00000 0.00000
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239 23H-4 0.00000 0.00020 0.00127 0.00000 0.00000
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240 23H+5 0.00267 0.00000 0.00000 -0.00050 -0.00211
|
|
241 23H-5 0.00748 0.00000 0.00000 -0.00793 0.00165
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 0.80096 0.87692 0.96625 1.08259 1.14010
|
|
1 1 O 1S 0.00033 -0.00146 -0.02451 0.00000 -0.00086
|
|
2 2S 0.00784 0.01767 0.03018 0.00000 0.00566
|
|
3 3S 0.04633 0.05184 -0.05546 0.00000 0.02594
|
|
4 4S -0.40661 0.68749 0.04227 0.00000 -0.38900
|
|
5 5S 0.91094 -7.49559 1.48996 0.00000 1.61098
|
|
6 6S 10.24966 -15.35461 -0.42032 0.00000 7.22236
|
|
7 7PX -0.00778 0.03335 -0.05307 0.00000 -0.03576
|
|
8 7PY -0.05611 -0.01115 0.00063 0.00000 -0.00130
|
|
9 7PZ 0.00000 0.00000 0.00000 -0.00074 0.00000
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|
10 8PX 0.03880 -0.14184 -0.01367 0.00000 0.03223
|
|
11 8PY -0.14476 -0.00905 -0.04081 0.00000 -0.01056
|
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12 8PZ 0.00000 0.00000 0.00000 0.05295 0.00000
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13 9PX -0.31827 1.78083 -0.76142 0.00000 -0.56491
|
|
14 9PY 0.18991 -0.23413 0.27825 0.00000 0.13464
|
|
15 9PZ 0.00000 0.00000 0.00000 -0.15144 0.00000
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|
16 10PX -2.17476 8.12938 0.17052 0.00000 -2.65930
|
|
17 10PY -3.30766 -2.69397 -0.70197 0.00000 -0.91964
|
|
18 10PZ 0.00000 0.00000 0.00000 -1.35114 0.00000
|
|
19 11PX -0.39962 3.44688 1.07046 0.00000 -1.50785
|
|
20 11PY -1.54360 -0.58963 -0.22840 0.00000 -0.59414
|
|
21 11PZ 0.00000 0.00000 0.00000 -0.58789 0.00000
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22 12D 0 -0.00341 0.00034 -0.00065 0.00000 0.00435
|
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23 12D+1 0.00000 0.00000 0.00000 -0.00046 0.00000
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24 12D-1 0.00000 0.00000 0.00000 -0.00177 0.00000
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|
25 12D+2 -0.00036 -0.00339 -0.00404 0.00000 -0.00032
|
|
26 12D-2 0.00241 -0.00017 0.00068 0.00000 -0.00031
|
|
27 13D 0 0.02850 -0.01268 0.03128 0.00000 -0.02662
|
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28 13D+1 0.00000 0.00000 0.00000 0.01758 0.00000
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|
29 13D-1 0.00000 0.00000 0.00000 0.01017 0.00000
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|
30 13D+2 0.00477 0.04148 -0.01533 0.00000 -0.01090
|
|
31 13D-2 -0.00988 -0.01035 0.01661 0.00000 0.02072
|
|
32 14D 0 -0.14356 0.49686 -0.17632 0.00000 -0.07483
|
|
33 14D+1 0.00000 0.00000 0.00000 0.17029 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 -0.06648 0.00000
|
|
35 14D+2 0.22446 -0.83368 0.20803 0.00000 0.27838
|
|
36 14D-2 0.05079 0.31375 -0.15741 0.00000 -0.06921
|
|
37 15D 0 -0.78453 0.77567 0.30825 0.00000 -1.13471
|
|
38 15D+1 0.00000 0.00000 0.00000 1.71757 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 -0.24337 0.00000
|
|
40 15D+2 -0.11394 -1.92077 -1.00794 0.00000 0.56223
|
|
41 15D-2 0.15817 0.53041 0.08944 0.00000 0.53601
|
|
42 16F 0 0.00000 0.00000 0.00000 -0.00333 0.00000
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|
43 16F+1 -0.00180 0.00869 -0.00525 0.00000 -0.00240
|
|
44 16F-1 0.00056 -0.00178 0.00232 0.00000 0.00108
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00325 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 -0.00099 0.00000
|
|
47 16F+3 0.00336 -0.00688 0.00605 0.00000 0.00571
|
|
48 16F-3 0.00192 0.00595 -0.00420 0.00000 -0.00149
|
|
49 17F 0 0.00000 0.00000 0.00000 0.01978 0.00000
|
|
50 17F+1 0.01774 -0.09172 0.04267 0.00000 0.02413
|
|
51 17F-1 -0.00704 0.01768 -0.01765 0.00000 -0.00742
|
|
52 17F+2 0.00000 0.00000 0.00000 -0.02120 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00444 0.00000
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|
54 17F+3 -0.02781 0.08206 -0.04605 0.00000 -0.04325
|
|
55 17F-3 -0.01210 -0.06751 0.03400 0.00000 0.01170
|
|
56 18F 0 0.00000 0.00000 0.00000 0.26339 0.00000
|
|
57 18F+1 0.09989 -0.17782 -0.04123 0.00000 0.16814
|
|
58 18F-1 0.14234 0.05677 0.04081 0.00000 0.05962
|
|
59 18F+2 0.00000 0.00000 0.00000 -0.31940 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.15850 0.00000
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|
61 18F+3 -0.22792 0.26778 0.10900 0.00000 -0.16054
|
|
62 18F-3 0.07237 -0.05624 0.10578 0.00000 -0.00752
|
|
63 19G 0 -0.00062 -0.00379 0.00212 0.00000 -0.00085
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00535 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 -0.00137 0.00000
|
|
66 19G+2 -0.00158 0.00437 -0.00513 0.00000 -0.00017
|
|
67 19G-2 0.00100 -0.00188 0.00180 0.00000 0.00228
|
|
68 19G+3 0.00000 0.00000 0.00000 -0.00422 0.00000
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|
69 19G-3 0.00000 0.00000 0.00000 0.00268 0.00000
|
|
70 19G+4 -0.00402 -0.00476 0.00265 0.00000 -0.00103
|
|
71 19G-4 -0.00190 0.00534 -0.00207 0.00000 -0.00165
|
|
72 20G 0 0.01319 -0.01063 0.00507 0.00000 0.02182
|
|
73 20G+1 0.00000 0.00000 0.00000 -0.06977 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.01631 0.00000
|
|
75 20G+2 -0.00605 0.01955 0.00673 0.00000 -0.02209
|
|
76 20G-2 -0.00979 -0.00727 0.00403 0.00000 -0.00806
|
|
77 20G+3 0.00000 0.00000 0.00000 0.05095 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 -0.03641 0.00000
|
|
79 20G+4 0.05831 -0.01443 0.00302 0.00000 0.03817
|
|
80 20G-4 0.01428 0.01316 -0.02215 0.00000 -0.00068
|
|
81 21H 0 0.00000 0.00000 0.00000 -0.00531 0.00000
|
|
82 21H+1 -0.00097 0.00129 -0.00214 0.00000 -0.00312
|
|
83 21H-1 -0.00142 -0.00040 0.00030 0.00000 -0.00031
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00673 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 -0.00277 0.00000
|
|
86 21H+3 0.00245 -0.00101 0.00138 0.00000 0.00209
|
|
87 21H-3 0.00046 0.00057 -0.00273 0.00000 -0.00071
|
|
88 21H+4 0.00000 0.00000 0.00000 -0.00390 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00478 0.00000
|
|
90 21H+5 -0.00618 0.00065 -0.00123 0.00000 -0.00436
|
|
91 21H-5 -0.00207 -0.00141 0.00397 0.00000 -0.00010
|
|
92 2 H 1S 0.00799 -0.00305 -0.06923 0.00000 -0.01560
|
|
93 2S 0.11727 -0.70911 0.21546 0.00000 0.18365
|
|
94 3S -2.08743 7.03887 -2.09324 0.00000 -3.32678
|
|
95 4S -3.35324 18.87863 4.01794 0.00000 -4.36126
|
|
96 5S 0.56857 -0.21909 -1.19181 0.00000 -0.05759
|
|
97 6PX 0.00175 0.00141 0.03331 0.00000 0.01243
|
|
98 6PY -0.00129 0.00581 -0.00672 0.00000 -0.00087
|
|
99 6PZ 0.00000 0.00000 0.00000 0.00338 0.00000
|
|
100 7PX 0.00274 -0.14848 -0.11869 0.00000 -0.03255
|
|
101 7PY -0.01645 -0.00175 0.02911 0.00000 -0.02524
|
|
102 7PZ 0.00000 0.00000 0.00000 -0.05915 0.00000
|
|
103 8PX -0.78589 3.42992 -0.20090 0.00000 -0.93666
|
|
104 8PY 0.50289 -0.67123 -0.06335 0.00000 0.50557
|
|
105 8PZ 0.00000 0.00000 0.00000 0.74516 0.00000
|
|
106 9PX -1.22886 9.23551 -0.59579 0.00000 -1.96768
|
|
107 9PY 1.03019 -3.44622 -0.33304 0.00000 1.20046
|
|
108 9PZ 0.00000 0.00000 0.00000 1.71331 0.00000
|
|
109 10D 0 -0.00324 0.01442 -0.00799 0.00000 -0.00599
|
|
110 10D+1 0.00000 0.00000 0.00000 -0.01229 0.00000
|
|
111 10D-1 0.00000 0.00000 0.00000 0.00655 0.00000
|
|
112 10D+2 -0.00006 -0.02762 0.01380 0.00000 0.00650
|
|
113 10D-2 -0.01056 0.00870 -0.00600 0.00000 -0.00846
|
|
114 11D 0 0.05960 -0.20529 0.10088 0.00000 0.08790
|
|
115 11D+1 0.00000 0.00000 0.00000 0.12016 0.00000
|
|
116 11D-1 0.00000 0.00000 0.00000 -0.04173 0.00000
|
|
117 11D+2 -0.05404 0.35311 -0.16700 0.00000 -0.12474
|
|
118 11D-2 0.11178 -0.14397 0.06150 0.00000 0.10029
|
|
119 12D 0 0.12570 -1.02698 0.11335 0.00000 0.21860
|
|
120 12D+1 0.00000 0.00000 0.00000 0.85494 0.00000
|
|
121 12D-1 0.00000 0.00000 0.00000 -0.13302 0.00000
|
|
122 12D+2 -0.08729 1.43936 -0.26278 0.00000 -0.03367
|
|
123 12D-2 0.41238 -0.98634 -0.10869 0.00000 0.44008
|
|
124 13F 0 0.00000 0.00000 0.00000 -0.00047 0.00000
|
|
125 13F+1 0.00559 -0.01422 0.00757 0.00000 0.00607
|
|
126 13F-1 -0.00317 -0.00099 -0.00268 0.00000 -0.00091
|
|
127 13F+2 0.00000 0.00000 0.00000 0.00251 0.00000
|
|
128 13F-2 0.00000 0.00000 0.00000 -0.00042 0.00000
|
|
129 13F+3 -0.00472 0.02042 -0.00711 0.00000 -0.01215
|
|
130 13F-3 0.00551 -0.01076 0.00506 0.00000 0.00862
|
|
131 14F 0 0.00000 0.00000 0.00000 -0.13364 0.00000
|
|
132 14F+1 0.01652 -0.21770 0.07387 0.00000 0.05708
|
|
133 14F-1 -0.02510 0.07679 -0.00135 0.00000 -0.03830
|
|
134 14F+2 0.00000 0.00000 0.00000 0.14866 0.00000
|
|
135 14F-2 0.00000 0.00000 0.00000 -0.07126 0.00000
|
|
136 14F+3 0.03198 0.18262 -0.11396 0.00000 0.02505
|
|
137 14F-3 0.10844 -0.20803 0.03305 0.00000 0.07978
|
|
138 15G 0 -0.00094 0.01028 -0.00363 0.00000 -0.00325
|
|
139 15G+1 0.00000 0.00000 0.00000 -0.01331 0.00000
|
|
140 15G-1 0.00000 0.00000 0.00000 0.00310 0.00000
|
|
141 15G+2 0.00000 -0.01260 0.00591 0.00000 0.00270
|
|
142 15G-2 -0.00408 0.00757 -0.00155 0.00000 -0.00459
|
|
143 15G+3 0.00000 0.00000 0.00000 0.00960 0.00000
|
|
144 15G-3 0.00000 0.00000 0.00000 -0.00705 0.00000
|
|
145 15G+4 0.00502 0.00963 -0.00881 0.00000 0.00147
|
|
146 15G-4 0.00821 -0.01647 0.00499 0.00000 0.00696
|
|
147 3 Cl 1S -0.00768 0.00071 -0.00576 0.00000 -0.01000
|
|
148 2S 0.00014 -0.00281 0.00320 0.00000 0.00869
|
|
149 3S -0.07347 -0.00240 -0.04467 0.00000 -0.06985
|
|
150 4S -0.21775 -0.04285 -0.08533 0.00000 -0.09390
|
|
151 5S 0.79411 0.12220 0.34183 0.00000 0.39178
|
|
152 6S 0.01866 1.08532 -0.39025 0.00000 -0.85617
|
|
153 7S -5.69949 -2.76420 -0.87094 0.00000 -1.15637
|
|
154 8PX 0.00395 -0.01247 -0.00691 0.00000 0.00553
|
|
155 8PY 0.02732 0.01310 0.00205 0.00000 -0.00019
|
|
156 8PZ 0.00000 0.00000 0.00000 -0.00204 0.00000
|
|
157 9PX -0.01017 0.03619 0.01901 0.00000 -0.01163
|
|
158 9PY -0.07634 -0.04015 -0.00654 0.00000 -0.00047
|
|
159 9PZ 0.00000 0.00000 0.00000 0.00523 0.00000
|
|
160 10PX -0.00099 0.03002 0.00959 0.00000 0.01875
|
|
161 10PY -0.06517 -0.05305 -0.01309 0.00000 -0.01625
|
|
162 10PZ 0.00000 0.00000 0.00000 0.00017 0.00000
|
|
163 11PX -0.05542 0.06748 0.07062 0.00000 -0.19208
|
|
164 11PY 0.28452 0.15311 0.17163 0.00000 0.25471
|
|
165 11PZ 0.00000 0.00000 0.00000 0.03481 0.00000
|
|
166 12PX 0.06741 0.16923 -0.02524 0.00000 0.42422
|
|
167 12PY -3.60558 -1.26952 -1.21697 0.00000 -1.66799
|
|
168 12PZ 0.00000 0.00000 0.00000 -0.00501 0.00000
|
|
169 13PX -0.13133 0.26609 -0.02383 0.00000 -0.01911
|
|
170 13PY -1.90602 -1.02104 -0.24594 0.00000 -0.07891
|
|
171 13PZ 0.00000 0.00000 0.00000 0.09420 0.00000
|
|
172 14D 0 1.45783 1.03407 0.40976 0.00000 0.38719
|
|
173 14D+1 0.00000 0.00000 0.00000 -0.11760 0.00000
|
|
174 14D-1 0.00000 0.00000 0.00000 0.04815 0.00000
|
|
175 14D+2 2.76763 0.89804 0.69584 0.00000 0.67436
|
|
176 14D-2 -0.20310 0.76974 0.29464 0.00000 0.28450
|
|
177 15D 0 0.02839 -0.00191 0.03001 0.00000 -0.05945
|
|
178 15D+1 0.00000 0.00000 0.00000 0.04013 0.00000
|
|
179 15D-1 0.00000 0.00000 0.00000 0.01493 0.00000
|
|
180 15D+2 0.05351 -0.01224 0.01945 0.00000 0.02272
|
|
181 15D-2 -0.00581 -0.07309 -0.05759 0.00000 -0.08264
|
|
182 16D 0 0.03333 0.05757 -0.00302 0.00000 -0.01745
|
|
183 16D+1 0.00000 0.00000 0.00000 -0.01071 0.00000
|
|
184 16D-1 0.00000 0.00000 0.00000 0.00684 0.00000
|
|
185 16D+2 0.09422 0.00488 -0.00657 0.00000 -0.01794
|
|
186 16D-2 -0.03074 0.06805 0.02697 0.00000 -0.00393
|
|
187 17D 0 0.01897 0.01590 0.00498 0.00000 -0.00870
|
|
188 17D+1 0.00000 0.00000 0.00000 0.00305 0.00000
|
|
189 17D-1 0.00000 0.00000 0.00000 0.00342 0.00000
|
|
190 17D+2 0.04056 0.00457 0.00343 0.00000 0.00374
|
|
191 17D-2 -0.00755 0.00799 -0.00003 0.00000 -0.00937
|
|
192 18F 0 0.00000 0.00000 0.00000 -0.41350 0.00000
|
|
193 18F+1 0.00226 -0.17551 0.04902 0.00000 -0.77440
|
|
194 18F-1 0.42959 0.29929 0.29726 0.00000 -0.22375
|
|
195 18F+2 0.00000 0.00000 0.00000 0.29622 0.00000
|
|
196 18F-2 0.00000 0.00000 0.00000 0.65789 0.00000
|
|
197 18F+3 -0.02395 -0.16146 0.03296 0.00000 0.39707
|
|
198 18F-3 0.50812 0.29757 0.01376 0.00000 0.49674
|
|
199 19F 0 0.00000 0.00000 0.00000 0.15691 0.00000
|
|
200 19F+1 -0.00053 0.05787 -0.02281 0.00000 0.27050
|
|
201 19F-1 0.04922 -0.02240 -0.03672 0.00000 0.15666
|
|
202 19F+2 0.00000 0.00000 0.00000 -0.10562 0.00000
|
|
203 19F-2 0.00000 0.00000 0.00000 -0.23868 0.00000
|
|
204 19F+3 0.00740 0.04182 -0.02243 0.00000 -0.18089
|
|
205 19F-3 0.06789 -0.01258 0.09252 0.00000 -0.09077
|
|
206 20F 0 0.00000 0.00000 0.00000 -0.05280 0.00000
|
|
207 20F+1 -0.00072 -0.01562 0.01039 0.00000 -0.09127
|
|
208 20F-1 -0.01962 -0.00209 0.01383 0.00000 -0.05343
|
|
209 20F+2 0.00000 0.00000 0.00000 0.03629 0.00000
|
|
210 20F-2 0.00000 0.00000 0.00000 0.08506 0.00000
|
|
211 20F+3 -0.00283 -0.00568 0.01428 0.00000 0.06618
|
|
212 20F-3 -0.02952 0.00429 -0.02987 0.00000 0.03111
|
|
213 21G 0 -0.07797 -0.04520 -0.02665 0.00000 -0.02478
|
|
214 21G+1 0.00000 0.00000 0.00000 0.00299 0.00000
|
|
215 21G-1 0.00000 0.00000 0.00000 -0.00281 0.00000
|
|
216 21G+2 -0.11695 -0.05222 -0.03245 0.00000 -0.03539
|
|
217 21G-2 0.00758 -0.03031 -0.02084 0.00000 -0.01183
|
|
218 21G+3 0.00000 0.00000 0.00000 0.01046 0.00000
|
|
219 21G-3 0.00000 0.00000 0.00000 0.00865 0.00000
|
|
220 21G+4 -0.14259 -0.03173 -0.03534 0.00000 -0.03421
|
|
221 21G-4 0.00029 -0.01749 -0.02581 0.00000 -0.03880
|
|
222 22G 0 0.00878 0.00866 0.00296 0.00000 0.00248
|
|
223 22G+1 0.00000 0.00000 0.00000 -0.00085 0.00000
|
|
224 22G-1 0.00000 0.00000 0.00000 0.00097 0.00000
|
|
225 22G+2 0.01381 0.00972 0.00249 0.00000 0.00389
|
|
226 22G-2 -0.00139 0.00665 0.00497 0.00000 0.00102
|
|
227 22G+3 0.00000 0.00000 0.00000 -0.00365 0.00000
|
|
228 22G-3 0.00000 0.00000 0.00000 -0.00085 0.00000
|
|
229 22G+4 0.01728 0.00292 0.00166 0.00000 0.00327
|
|
230 22G-4 0.00194 0.00351 0.00494 0.00000 0.00753
|
|
231 23H 0 0.00000 0.00000 0.00000 0.00021 0.00000
|
|
232 23H+1 -0.00065 0.00077 0.00108 0.00000 0.00056
|
|
233 23H-1 -0.01125 -0.00233 -0.00147 0.00000 -0.00419
|
|
234 23H+2 0.00000 0.00000 0.00000 -0.00038 0.00000
|
|
235 23H-2 0.00000 0.00000 0.00000 -0.00049 0.00000
|
|
236 23H+3 -0.00163 0.00199 0.00250 0.00000 0.00153
|
|
237 23H-3 -0.01148 -0.00251 -0.00128 0.00000 -0.00374
|
|
238 23H+4 0.00000 0.00000 0.00000 -0.00263 0.00000
|
|
239 23H-4 0.00000 0.00000 0.00000 0.00066 0.00000
|
|
240 23H+5 -0.00252 0.00047 0.00316 0.00000 0.00263
|
|
241 23H-5 -0.01109 -0.00405 -0.00450 0.00000 -0.00016
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 1.14395 1.15446 1.16979 1.17127 1.21586
|
|
1 1 O 1S 0.00000 0.00274 0.00000 -0.00339 -0.02314
|
|
2 2S 0.00000 -0.00240 0.00000 0.01184 0.04027
|
|
3 3S 0.00000 0.01288 0.00000 0.02766 -0.00361
|
|
4 4S 0.00000 -0.22728 0.00000 -0.21787 -0.19750
|
|
5 5S 0.00000 0.78391 0.00000 0.75269 3.19946
|
|
6 6S 0.00000 7.31355 0.00000 2.34285 -2.81934
|
|
7 7PX 0.00000 -0.04629 0.00000 -0.03978 -0.02096
|
|
8 7PY 0.00000 -0.01474 0.00000 -0.01159 0.03064
|
|
9 7PZ 0.00763 0.00000 0.01877 0.00000 0.00000
|
|
10 8PX 0.00000 -0.00326 0.00000 -0.03113 0.02854
|
|
11 8PY 0.00000 -0.06321 0.00000 -0.07116 0.10437
|
|
12 8PZ 0.01361 0.00000 0.01569 0.00000 0.00000
|
|
13 9PX 0.00000 -0.59830 0.00000 -0.29047 -0.39915
|
|
14 9PY 0.00000 0.26527 0.00000 0.18250 -0.29040
|
|
15 9PZ 0.01710 0.00000 0.10512 0.00000 0.00000
|
|
16 10PX 0.00000 -0.78634 0.00000 -0.90067 -2.46381
|
|
17 10PY 0.00000 -2.28906 0.00000 1.15845 2.27243
|
|
18 10PZ 0.42173 0.00000 0.42641 0.00000 0.00000
|
|
19 11PX 0.00000 -0.89485 0.00000 0.10123 -0.64892
|
|
20 11PY 0.00000 -1.32785 0.00000 0.02595 2.36845
|
|
21 11PZ -0.48818 0.00000 -0.01037 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00425 0.00000 -0.00045 -0.00025
|
|
23 12D+1 -0.00136 0.00000 -0.00085 0.00000 0.00000
|
|
24 12D-1 -0.00415 0.00000 -0.00379 0.00000 0.00000
|
|
25 12D+2 0.00000 -0.00290 0.00000 -0.00252 0.00253
|
|
26 12D-2 0.00000 0.00156 0.00000 -0.00428 0.00441
|
|
27 13D 0 0.00000 -0.02987 0.00000 0.00464 0.01920
|
|
28 13D+1 0.00937 0.00000 -0.00012 0.00000 0.00000
|
|
29 13D-1 0.04369 0.00000 0.04140 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00309 0.00000 0.00230 0.00015
|
|
31 13D-2 0.00000 -0.00300 0.00000 0.00502 -0.02525
|
|
32 14D 0 0.00000 -0.02016 0.00000 -0.06466 -0.17365
|
|
33 14D+1 -0.05028 0.00000 -0.05517 0.00000 0.00000
|
|
34 14D-1 -0.06854 0.00000 -0.06603 0.00000 0.00000
|
|
35 14D+2 0.00000 0.14754 0.00000 0.00309 0.14787
|
|
36 14D-2 0.00000 -0.04837 0.00000 -0.26811 0.07946
|
|
37 15D 0 0.00000 -0.97166 0.00000 -0.34860 0.56844
|
|
38 15D+1 -0.18807 0.00000 -0.35035 0.00000 0.00000
|
|
39 15D-1 0.45671 0.00000 0.60727 0.00000 0.00000
|
|
40 15D+2 0.00000 -0.86700 0.00000 -0.43346 2.62591
|
|
41 15D-2 0.00000 -0.01620 0.00000 -1.55731 0.00796
|
|
42 16F 0 -0.00067 0.00000 -0.00066 0.00000 0.00000
|
|
43 16F+1 0.00000 -0.00158 0.00000 -0.00124 -0.00155
|
|
44 16F-1 0.00000 0.00195 0.00000 0.00173 -0.00724
|
|
45 16F+2 -0.00153 0.00000 -0.00145 0.00000 0.00000
|
|
46 16F-2 0.00201 0.00000 -0.00044 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00250 0.00000 -0.00173 0.00063
|
|
48 16F-3 0.00000 0.00034 0.00000 -0.00252 -0.00558
|
|
49 17F 0 0.00199 0.00000 -0.00008 0.00000 0.00000
|
|
50 17F+1 0.00000 0.02092 0.00000 0.01053 0.01737
|
|
51 17F-1 0.00000 -0.01304 0.00000 -0.01251 0.03681
|
|
52 17F+2 0.00616 0.00000 0.00833 0.00000 0.00000
|
|
53 17F-2 -0.01376 0.00000 0.00265 0.00000 0.00000
|
|
54 17F+3 0.00000 -0.02273 0.00000 0.00818 -0.01407
|
|
55 17F-3 0.00000 -0.00032 0.00000 0.02300 0.03713
|
|
56 18F 0 -0.06807 0.00000 -0.07472 0.00000 0.00000
|
|
57 18F+1 0.00000 0.02622 0.00000 0.03142 0.10464
|
|
58 18F-1 0.00000 0.09359 0.00000 -0.08004 -0.22797
|
|
59 18F+2 0.05080 0.00000 0.06117 0.00000 0.00000
|
|
60 18F-2 0.01211 0.00000 -0.07197 0.00000 0.00000
|
|
61 18F+3 0.00000 0.02379 0.00000 0.14136 -0.29482
|
|
62 18F-3 0.00000 0.16836 0.00000 0.45993 -0.37513
|
|
63 19G 0 0.00000 0.00031 0.00000 -0.00016 0.00441
|
|
64 19G+1 -0.00182 0.00000 -0.00077 0.00000 0.00000
|
|
65 19G-1 0.00096 0.00000 0.00289 0.00000 0.00000
|
|
66 19G+2 0.00000 -0.00305 0.00000 -0.00207 0.00507
|
|
67 19G-2 0.00000 -0.00031 0.00000 -0.00277 0.00103
|
|
68 19G+3 0.00070 0.00000 0.00058 0.00000 0.00000
|
|
69 19G-3 0.00133 0.00000 -0.00044 0.00000 0.00000
|
|
70 19G+4 0.00000 -0.00010 0.00000 0.00154 0.00388
|
|
71 19G-4 0.00000 -0.00084 0.00000 0.00170 -0.00305
|
|
72 20G 0 0.00000 0.00998 0.00000 0.00791 -0.01703
|
|
73 20G+1 0.01639 0.00000 0.01380 0.00000 0.00000
|
|
74 20G-1 -0.00803 0.00000 -0.01774 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00672 0.00000 0.00980 -0.04770
|
|
76 20G-2 0.00000 0.00797 0.00000 0.03592 -0.00917
|
|
77 20G+3 -0.00831 0.00000 -0.00839 0.00000 0.00000
|
|
78 20G-3 -0.00036 0.00000 0.00832 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00707 0.00000 -0.03201 0.00590
|
|
80 20G-4 0.00000 -0.00864 0.00000 -0.05332 0.01979
|
|
81 21H 0 0.00031 0.00000 0.00015 0.00000 0.00000
|
|
82 21H+1 0.00000 -0.00161 0.00000 -0.00034 -0.00120
|
|
83 21H-1 0.00000 -0.00001 0.00000 0.00080 0.00198
|
|
84 21H+2 -0.00185 0.00000 -0.00259 0.00000 0.00000
|
|
85 21H-2 0.00096 0.00000 0.00108 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00058 0.00000 -0.00016 0.00257
|
|
87 21H-3 0.00000 -0.00227 0.00000 -0.00432 0.00414
|
|
88 21H+4 -0.00072 0.00000 -0.00055 0.00000 0.00000
|
|
89 21H-4 -0.00162 0.00000 -0.00162 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00216 0.00000 0.00694 -0.00455
|
|
91 21H-5 0.00000 -0.00016 0.00000 0.00573 0.00095
|
|
92 2 H 1S 0.00000 -0.02144 0.00000 -0.00465 -0.01402
|
|
93 2S 0.00000 0.15785 0.00000 0.05982 0.15914
|
|
94 3S 0.00000 -1.45180 0.00000 -1.77368 -3.25869
|
|
95 4S 0.00000 -2.48458 0.00000 -0.36808 -2.03537
|
|
96 5S 0.00000 0.23714 0.00000 -0.13374 -0.75818
|
|
97 6PX 0.00000 0.00848 0.00000 0.01031 0.00544
|
|
98 6PY 0.00000 -0.00487 0.00000 -0.00318 -0.00727
|
|
99 6PZ -0.00538 0.00000 0.00223 0.00000 0.00000
|
|
100 7PX 0.00000 -0.00224 0.00000 -0.02922 0.00909
|
|
101 7PY 0.00000 0.01497 0.00000 0.06175 0.00520
|
|
102 7PZ 0.03790 0.00000 -0.00017 0.00000 0.00000
|
|
103 8PX 0.00000 -0.46202 0.00000 -0.54086 -0.81687
|
|
104 8PY 0.00000 -0.02461 0.00000 -0.52230 0.49806
|
|
105 8PZ -0.23565 0.00000 -0.11946 0.00000 0.00000
|
|
106 9PX 0.00000 -1.03460 0.00000 -0.95508 -1.57895
|
|
107 9PY 0.00000 0.61541 0.00000 -1.39881 0.90352
|
|
108 9PZ 0.14192 0.00000 -0.58526 0.00000 0.00000
|
|
109 10D 0 0.00000 -0.01696 0.00000 -0.00246 -0.01377
|
|
110 10D+1 0.00600 0.00000 0.00417 0.00000 0.00000
|
|
111 10D-1 0.01941 0.00000 -0.00226 0.00000 0.00000
|
|
112 10D+2 0.00000 0.00321 0.00000 0.00810 -0.00131
|
|
113 10D-2 0.00000 0.00640 0.00000 0.00707 -0.01055
|
|
114 11D 0 0.00000 0.10180 0.00000 0.04424 0.10440
|
|
115 11D+1 -0.03880 0.00000 -0.03036 0.00000 0.00000
|
|
116 11D-1 -0.07639 0.00000 0.01505 0.00000 0.00000
|
|
117 11D+2 0.00000 -0.07302 0.00000 -0.10254 -0.03191
|
|
118 11D-2 0.00000 -0.01634 0.00000 -0.05421 0.10889
|
|
119 12D 0 0.00000 0.02804 0.00000 -0.00634 -0.05015
|
|
120 12D+1 -0.09224 0.00000 -0.20178 0.00000 0.00000
|
|
121 12D-1 0.32525 0.00000 -0.03041 0.00000 0.00000
|
|
122 12D+2 0.00000 -0.28435 0.00000 -0.48104 -0.16936
|
|
123 12D-2 0.00000 0.26605 0.00000 -0.82957 0.49435
|
|
124 13F 0 0.00287 0.00000 0.00026 0.00000 0.00000
|
|
125 13F+1 0.00000 0.00056 0.00000 0.00458 0.00922
|
|
126 13F-1 0.00000 0.00027 0.00000 -0.00279 -0.00161
|
|
127 13F+2 0.00045 0.00000 0.00258 0.00000 0.00000
|
|
128 13F-2 0.00340 0.00000 0.00157 0.00000 0.00000
|
|
129 13F+3 0.00000 -0.00903 0.00000 -0.00032 -0.00346
|
|
130 13F-3 0.00000 0.00219 0.00000 0.00190 0.00206
|
|
131 14F 0 0.01265 0.00000 0.02820 0.00000 0.00000
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|
132 14F+1 0.00000 0.06477 0.00000 0.01390 0.01024
|
|
133 14F-1 0.00000 -0.01491 0.00000 0.06123 -0.02538
|
|
134 14F+2 -0.02407 0.00000 -0.05168 0.00000 0.00000
|
|
135 14F-2 0.00542 0.00000 0.00193 0.00000 0.00000
|
|
136 14F+3 0.00000 -0.02831 0.00000 -0.16259 0.02867
|
|
137 14F-3 0.00000 0.03983 0.00000 -0.13930 0.11559
|
|
138 15G 0 0.00000 -0.00259 0.00000 -0.00001 -0.00254
|
|
139 15G+1 0.00237 0.00000 0.00304 0.00000 0.00000
|
|
140 15G-1 -0.00071 0.00000 -0.00032 0.00000 0.00000
|
|
141 15G+2 0.00000 0.00323 0.00000 0.00387 0.00235
|
|
142 15G-2 0.00000 -0.00205 0.00000 0.00597 -0.00279
|
|
143 15G+3 -0.00049 0.00000 -0.00220 0.00000 0.00000
|
|
144 15G-3 0.00256 0.00000 0.00095 0.00000 0.00000
|
|
145 15G+4 0.00000 -0.00320 0.00000 -0.01413 0.00452
|
|
146 15G-4 0.00000 0.00434 0.00000 -0.00767 0.00666
|
|
147 3 Cl 1S 0.00000 -0.01826 0.00000 -0.00171 0.00294
|
|
148 2S 0.00000 0.01558 0.00000 -0.00091 0.01364
|
|
149 3S 0.00000 -0.12787 0.00000 -0.01876 0.07331
|
|
150 4S 0.00000 -0.17389 0.00000 -0.06098 0.39744
|
|
151 5S 0.00000 0.74800 0.00000 0.22722 -1.69751
|
|
152 6S 0.00000 -1.13439 0.00000 -0.10889 2.25008
|
|
153 7S 0.00000 -3.40969 0.00000 -0.90848 4.01048
|
|
154 8PX 0.00000 0.00462 0.00000 0.00328 -0.00943
|
|
155 8PY 0.00000 0.01107 0.00000 -0.00103 0.02599
|
|
156 8PZ -0.01555 0.00000 -0.00758 0.00000 0.00000
|
|
157 9PX 0.00000 -0.00978 0.00000 -0.00791 0.02284
|
|
158 9PY 0.00000 -0.03207 0.00000 0.00125 -0.07596
|
|
159 9PZ 0.03816 0.00000 0.01998 0.00000 0.00000
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|
160 10PX 0.00000 0.01350 0.00000 0.00505 -0.01033
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161 10PY 0.00000 -0.03989 0.00000 -0.01174 -0.04451
|
|
162 10PZ -0.01216 0.00000 0.00403 0.00000 0.00000
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|
163 11PX 0.00000 -0.12570 0.00000 -0.06032 0.21919
|
|
164 11PY 0.00000 0.36550 0.00000 0.17030 -0.85047
|
|
165 11PZ 0.31298 0.00000 0.10602 0.00000 0.00000
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|
166 12PX 0.00000 0.15382 0.00000 -0.15274 -0.24145
|
|
167 12PY 0.00000 -3.51991 0.00000 -0.85634 4.82686
|
|
168 12PZ -0.26741 0.00000 0.01072 0.00000 0.00000
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|
169 13PX 0.00000 0.04330 0.00000 0.13255 0.03877
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170 13PY 0.00000 -0.66380 0.00000 -0.22162 0.45012
|
|
171 13PZ 0.31520 0.00000 0.09746 0.00000 0.00000
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|
172 14D 0 0.00000 1.04158 0.00000 0.28806 -0.95674
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173 14D+1 -0.00569 0.00000 0.02808 0.00000 0.00000
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|
174 14D-1 0.32044 0.00000 0.35393 0.00000 0.00000
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|
175 14D+2 0.00000 1.77399 0.00000 0.35960 -1.71569
|
|
176 14D-2 0.00000 0.03470 0.00000 -0.28677 0.04927
|
|
177 15D 0 0.00000 -0.05903 0.00000 0.02348 -0.09953
|
|
178 15D+1 0.01631 0.00000 -0.04392 0.00000 0.00000
|
|
179 15D-1 -0.04224 0.00000 -0.15426 0.00000 0.00000
|
|
180 15D+2 0.00000 0.00746 0.00000 -0.01515 -0.07008
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|
181 15D-2 0.00000 -0.00373 0.00000 0.24500 -0.04463
|
|
182 16D 0 0.00000 -0.01495 0.00000 0.00092 0.06378
|
|
183 16D+1 -0.00447 0.00000 0.00196 0.00000 0.00000
|
|
184 16D-1 0.02961 0.00000 0.01322 0.00000 0.00000
|
|
185 16D+2 0.00000 -0.03284 0.00000 -0.01632 0.11316
|
|
186 16D-2 0.00000 0.00486 0.00000 0.00940 0.01080
|
|
187 17D 0 0.00000 -0.00635 0.00000 0.00445 0.00035
|
|
188 17D+1 0.00185 0.00000 -0.00568 0.00000 0.00000
|
|
189 17D-1 0.00091 0.00000 -0.01564 0.00000 0.00000
|
|
190 17D+2 0.00000 0.00319 0.00000 -0.00448 0.01384
|
|
191 17D-2 0.00000 0.00060 0.00000 0.03534 -0.00449
|
|
192 18F 0 0.85870 0.00000 -0.27535 0.00000 0.00000
|
|
193 18F+1 0.00000 0.64809 0.00000 -0.67537 -0.16173
|
|
194 18F-1 0.00000 -0.03010 0.00000 -0.00291 0.25426
|
|
195 18F+2 -0.01469 0.00000 0.96074 0.00000 0.00000
|
|
196 18F-2 0.45216 0.00000 -0.36635 0.00000 0.00000
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|
197 18F+3 0.00000 -0.33828 0.00000 -0.71725 -0.20541
|
|
198 18F-3 0.00000 1.11353 0.00000 -0.02589 0.28312
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|
199 19F 0 -0.30034 0.00000 0.09220 0.00000 0.00000
|
|
200 19F+1 0.00000 -0.22946 0.00000 0.24103 0.06176
|
|
201 19F-1 0.00000 0.17881 0.00000 0.04767 -0.31448
|
|
202 19F+2 0.01238 0.00000 -0.34851 0.00000 0.00000
|
|
203 19F-2 -0.14627 0.00000 0.12163 0.00000 0.00000
|
|
204 19F+3 0.00000 0.12198 0.00000 0.27224 0.08872
|
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205 19F-3 0.00000 -0.15160 0.00000 0.07289 -0.39947
|
|
206 20F 0 0.10518 0.00000 -0.02697 0.00000 0.00000
|
|
207 20F+1 0.00000 0.07803 0.00000 -0.08030 -0.02050
|
|
208 20F-1 0.00000 -0.06164 0.00000 -0.01557 0.08860
|
|
209 20F+2 0.00000 0.00000 0.12360 0.00000 0.00000
|
|
210 20F-2 0.04974 0.00000 -0.04199 0.00000 0.00000
|
|
211 20F+3 0.00000 -0.03980 0.00000 -0.09347 -0.02740
|
|
212 20F-3 0.00000 0.05227 0.00000 -0.01801 0.11471
|
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213 21G 0 0.00000 -0.05327 0.00000 -0.02260 0.03063
|
|
214 21G+1 -0.00646 0.00000 0.00297 0.00000 0.00000
|
|
215 21G-1 -0.01559 0.00000 -0.03281 0.00000 0.00000
|
|
216 21G+2 0.00000 -0.08535 0.00000 -0.01946 0.04926
|
|
217 21G-2 0.00000 0.00512 0.00000 -0.01317 0.00430
|
|
218 21G+3 -0.01171 0.00000 0.00190 0.00000 0.00000
|
|
219 21G-3 -0.02276 0.00000 -0.02638 0.00000 0.00000
|
|
220 21G+4 0.00000 -0.11596 0.00000 -0.00853 0.09907
|
|
221 21G-4 0.00000 -0.00603 0.00000 0.03170 0.00459
|
|
222 22G 0 0.00000 0.00618 0.00000 0.00299 0.00432
|
|
223 22G+1 0.00094 0.00000 -0.00047 0.00000 0.00000
|
|
224 22G-1 0.00418 0.00000 0.00695 0.00000 0.00000
|
|
225 22G+2 0.00000 0.00984 0.00000 0.00038 0.00568
|
|
226 22G-2 0.00000 -0.00077 0.00000 0.00344 0.00072
|
|
227 22G+3 0.00176 0.00000 0.00021 0.00000 0.00000
|
|
228 22G-3 0.00469 0.00000 0.00605 0.00000 0.00000
|
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229 22G+4 0.00000 0.01182 0.00000 -0.00616 0.00034
|
|
230 22G-4 0.00000 0.00075 0.00000 -0.00728 0.00311
|
|
231 23H 0 -0.00120 0.00000 0.00103 0.00000 0.00000
|
|
232 23H+1 0.00000 -0.00036 0.00000 0.00240 -0.00046
|
|
233 23H-1 0.00000 -0.00570 0.00000 -0.00147 0.00188
|
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234 23H+2 -0.00093 0.00000 0.00082 0.00000 0.00000
|
|
235 23H-2 -0.00159 0.00000 0.00134 0.00000 0.00000
|
|
236 23H+3 0.00000 -0.00010 0.00000 0.00458 -0.00160
|
|
237 23H-3 0.00000 -0.00720 0.00000 -0.00133 0.00360
|
|
238 23H+4 0.00061 0.00000 0.00001 0.00000 0.00000
|
|
239 23H-4 -0.00256 0.00000 0.00155 0.00000 0.00000
|
|
240 23H+5 0.00000 0.00282 0.00000 0.00041 -0.00500
|
|
241 23H-5 0.00000 -0.01097 0.00000 -0.00778 0.01080
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 1.26536 1.28441 1.29159 1.30732 1.36133
|
|
1 1 O 1S 0.00000 -0.00595 -0.00327 0.00000 0.00000
|
|
2 2S 0.00000 0.00384 0.01145 0.00000 0.00000
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3 3S 0.00000 -0.01695 0.01767 0.00000 0.00000
|
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4 4S 0.00000 -0.01443 -0.02812 0.00000 0.00000
|
|
5 5S 0.00000 0.41548 0.07109 0.00000 0.00000
|
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6 6S 0.00000 -3.70281 -0.68696 0.00000 0.00000
|
|
7 7PX 0.00000 0.00162 0.01507 0.00000 0.00000
|
|
8 7PY 0.00000 0.02745 -0.01855 0.00000 0.00000
|
|
9 7PZ 0.00802 0.00000 0.00000 0.03364 -0.07652
|
|
10 8PX 0.00000 0.00818 0.01403 0.00000 0.00000
|
|
11 8PY 0.00000 0.06687 -0.07290 0.00000 0.00000
|
|
12 8PZ 0.02257 0.00000 0.00000 0.09423 -0.06361
|
|
13 9PX 0.00000 0.16163 0.04164 0.00000 0.00000
|
|
14 9PY 0.00000 -0.19053 0.09625 0.00000 0.00000
|
|
15 9PZ 0.00331 0.00000 0.00000 -0.00080 -0.40681
|
|
16 10PX 0.00000 -1.78350 1.16177 0.00000 0.00000
|
|
17 10PY 0.00000 3.26830 -0.14089 0.00000 0.00000
|
|
18 10PZ -0.26210 0.00000 0.00000 -2.04716 0.90687
|
|
19 11PX 0.00000 -0.14776 0.82179 0.00000 0.00000
|
|
20 11PY 0.00000 1.81093 -0.07213 0.00000 0.00000
|
|
21 11PZ 0.11978 0.00000 0.00000 -0.36807 -0.69325
|
|
22 12D 0 0.00000 -0.00769 0.00250 0.00000 0.00000
|
|
23 12D+1 0.00068 0.00000 0.00000 0.00262 -0.00794
|
|
24 12D-1 0.00459 0.00000 0.00000 -0.00149 -0.00790
|
|
25 12D+2 0.00000 0.00228 0.00070 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00173 -0.00068 0.00000 0.00000
|
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27 13D 0 0.00000 0.06078 -0.01527 0.00000 0.00000
|
|
28 13D+1 -0.00205 0.00000 0.00000 0.00328 0.05870
|
|
29 13D-1 -0.02569 0.00000 0.00000 0.00974 0.05240
|
|
30 13D+2 0.00000 -0.00743 -0.00823 0.00000 0.00000
|
|
31 13D-2 0.00000 -0.01536 -0.00086 0.00000 0.00000
|
|
32 14D 0 0.00000 -0.16600 0.04654 0.00000 0.00000
|
|
33 14D+1 0.04636 0.00000 0.00000 0.27772 -0.22561
|
|
34 14D-1 0.06004 0.00000 0.00000 -0.07779 -0.12346
|
|
35 14D+2 0.00000 0.03077 -0.04642 0.00000 0.00000
|
|
36 14D-2 0.00000 0.01495 -0.12510 0.00000 0.00000
|
|
37 15D 0 0.00000 0.87014 -0.15810 0.00000 0.00000
|
|
38 15D+1 0.32707 0.00000 0.00000 2.31097 0.19714
|
|
39 15D-1 -0.35375 0.00000 0.00000 -0.32476 0.94748
|
|
40 15D+2 0.00000 2.05459 -1.21000 0.00000 0.00000
|
|
41 15D-2 0.00000 -0.57146 -0.98238 0.00000 0.00000
|
|
42 16F 0 0.00147 0.00000 0.00000 -0.00492 0.00308
|
|
43 16F+1 0.00000 0.00102 -0.00028 0.00000 0.00000
|
|
44 16F-1 0.00000 -0.00042 0.00030 0.00000 0.00000
|
|
45 16F+2 0.00266 0.00000 0.00000 0.00357 -0.00294
|
|
46 16F-2 -0.00118 0.00000 0.00000 -0.00333 0.00219
|
|
47 16F+3 0.00000 0.00132 -0.00108 0.00000 0.00000
|
|
48 16F-3 0.00000 -0.00292 -0.00282 0.00000 0.00000
|
|
49 17F 0 -0.00467 0.00000 0.00000 0.03013 -0.01867
|
|
50 17F+1 0.00000 -0.00802 0.00150 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00874 -0.00526 0.00000 0.00000
|
|
52 17F+2 -0.01179 0.00000 0.00000 -0.02524 0.01336
|
|
53 17F-2 0.00624 0.00000 0.00000 0.02359 -0.01074
|
|
54 17F+3 0.00000 -0.00321 0.00856 0.00000 0.00000
|
|
55 17F-3 0.00000 0.01737 0.01740 0.00000 0.00000
|
|
56 18F 0 0.09463 0.00000 0.00000 0.35750 -0.07320
|
|
57 18F+1 0.00000 0.14615 -0.05213 0.00000 0.00000
|
|
58 18F-1 0.00000 -0.13792 -0.06455 0.00000 0.00000
|
|
59 18F+2 -0.02718 0.00000 0.00000 -0.47182 0.12441
|
|
60 18F-2 0.01563 0.00000 0.00000 0.14588 -0.06831
|
|
61 18F+3 0.00000 -0.12467 0.23583 0.00000 0.00000
|
|
62 18F-3 0.00000 -0.07227 0.22853 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00098 -0.00040 0.00000 0.00000
|
|
64 19G+1 0.00128 0.00000 0.00000 0.00803 -0.00128
|
|
65 19G-1 0.00110 0.00000 0.00000 -0.00120 0.00261
|
|
66 19G+2 0.00000 0.00360 -0.00141 0.00000 0.00000
|
|
67 19G-2 0.00000 -0.00021 -0.00123 0.00000 0.00000
|
|
68 19G+3 -0.00048 0.00000 0.00000 -0.00426 0.00079
|
|
69 19G-3 0.00156 0.00000 0.00000 0.00232 -0.00054
|
|
70 19G+4 0.00000 0.00125 0.00358 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00106 0.00299 0.00000 0.00000
|
|
72 20G 0 0.00000 -0.00153 0.00120 0.00000 0.00000
|
|
73 20G+1 -0.01491 0.00000 0.00000 -0.09948 0.02837
|
|
74 20G-1 -0.00442 0.00000 0.00000 0.01854 -0.01930
|
|
75 20G+2 0.00000 -0.02785 0.01356 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00412 0.01942 0.00000 0.00000
|
|
77 20G+3 0.00750 0.00000 0.00000 0.06454 -0.01776
|
|
78 20G-3 -0.01429 0.00000 0.00000 -0.04310 0.01800
|
|
79 20G+4 0.00000 -0.00027 -0.05043 0.00000 0.00000
|
|
80 20G-4 0.00000 -0.01530 -0.03864 0.00000 0.00000
|
|
81 21H 0 -0.00172 0.00000 0.00000 -0.00733 0.00288
|
|
82 21H+1 0.00000 -0.00068 -0.00013 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00068 0.00113 0.00000 0.00000
|
|
84 21H+2 0.00024 0.00000 0.00000 0.00910 -0.00363
|
|
85 21H-2 -0.00089 0.00000 0.00000 -0.00385 0.00255
|
|
86 21H+3 0.00000 0.00081 -0.00218 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00027 -0.00252 0.00000 0.00000
|
|
88 21H+4 -0.00079 0.00000 0.00000 -0.00604 0.00121
|
|
89 21H-4 0.00126 0.00000 0.00000 0.00675 -0.00399
|
|
90 21H+5 0.00000 -0.00152 0.00611 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00262 0.00296 0.00000 0.00000
|
|
92 2 H 1S 0.00000 -0.00503 0.00619 0.00000 0.00000
|
|
93 2S 0.00000 -0.02216 -0.02683 0.00000 0.00000
|
|
94 3S 0.00000 -2.21923 0.92021 0.00000 0.00000
|
|
95 4S 0.00000 -0.48594 1.70434 0.00000 0.00000
|
|
96 5S 0.00000 -0.78383 0.07531 0.00000 0.00000
|
|
97 6PX 0.00000 0.00452 -0.00121 0.00000 0.00000
|
|
98 6PY 0.00000 0.00030 -0.00037 0.00000 0.00000
|
|
99 6PZ 0.00170 0.00000 0.00000 0.00220 -0.00218
|
|
100 7PX 0.00000 -0.03448 0.00967 0.00000 0.00000
|
|
101 7PY 0.00000 0.00211 0.03528 0.00000 0.00000
|
|
102 7PZ -0.01699 0.00000 0.00000 -0.08017 0.02616
|
|
103 8PX 0.00000 -0.43349 0.03705 0.00000 0.00000
|
|
104 8PY 0.00000 0.12767 -0.53809 0.00000 0.00000
|
|
105 8PZ 0.16457 0.00000 0.00000 1.00396 -0.34212
|
|
106 9PX 0.00000 -0.55801 0.54443 0.00000 0.00000
|
|
107 9PY 0.00000 0.06537 -1.22745 0.00000 0.00000
|
|
108 9PZ 0.34898 0.00000 0.00000 1.90141 0.02475
|
|
109 10D 0 0.00000 0.01231 -0.00227 0.00000 0.00000
|
|
110 10D+1 -0.00387 0.00000 0.00000 -0.01991 0.01022
|
|
111 10D-1 -0.00843 0.00000 0.00000 -0.00608 0.00732
|
|
112 10D+2 0.00000 0.00467 0.00456 0.00000 0.00000
|
|
113 10D-2 0.00000 -0.00253 0.00943 0.00000 0.00000
|
|
114 11D 0 0.00000 -0.02362 0.00572 0.00000 0.00000
|
|
115 11D+1 0.02956 0.00000 0.00000 0.17974 -0.08706
|
|
116 11D-1 0.03364 0.00000 0.00000 0.00602 -0.01832
|
|
117 11D+2 0.00000 -0.06001 -0.03865 0.00000 0.00000
|
|
118 11D-2 0.00000 0.03380 -0.08844 0.00000 0.00000
|
|
119 12D 0 0.00000 0.06909 -0.02157 0.00000 0.00000
|
|
120 12D+1 0.16680 0.00000 0.00000 1.14583 -0.24739
|
|
121 12D-1 -0.15757 0.00000 0.00000 -0.45975 0.12094
|
|
122 12D+2 0.00000 0.23142 -0.21645 0.00000 0.00000
|
|
123 12D-2 0.00000 -0.07815 -0.57108 0.00000 0.00000
|
|
124 13F 0 0.00051 0.00000 0.00000 -0.00269 0.00468
|
|
125 13F+1 0.00000 0.00973 -0.00212 0.00000 0.00000
|
|
126 13F-1 0.00000 -0.00364 0.00197 0.00000 0.00000
|
|
127 13F+2 0.00064 0.00000 0.00000 0.00250 0.00009
|
|
128 13F-2 -0.00124 0.00000 0.00000 0.00052 0.00566
|
|
129 13F+3 0.00000 -0.00360 -0.00042 0.00000 0.00000
|
|
130 13F-3 0.00000 0.00542 -0.00107 0.00000 0.00000
|
|
131 14F 0 -0.03201 0.00000 0.00000 -0.17822 0.04829
|
|
132 14F+1 0.00000 -0.04902 0.02087 0.00000 0.00000
|
|
133 14F-1 0.00000 0.01643 0.02849 0.00000 0.00000
|
|
134 14F+2 0.02918 0.00000 0.00000 0.20427 -0.08871
|
|
135 14F-2 -0.00912 0.00000 0.00000 -0.11672 0.00664
|
|
136 14F+3 0.00000 0.03442 -0.09309 0.00000 0.00000
|
|
137 14F-3 0.00000 -0.03405 -0.11897 0.00000 0.00000
|
|
138 15G 0 0.00000 0.00002 0.00007 0.00000 0.00000
|
|
139 15G+1 -0.00303 0.00000 0.00000 -0.01828 0.00742
|
|
140 15G-1 0.00100 0.00000 0.00000 0.00443 -0.00169
|
|
141 15G+2 0.00000 -0.00069 0.00177 0.00000 0.00000
|
|
142 15G-2 0.00000 0.00043 0.00413 0.00000 0.00000
|
|
143 15G+3 0.00150 0.00000 0.00000 0.01210 -0.00550
|
|
144 15G-3 -0.00153 0.00000 0.00000 -0.01116 0.00408
|
|
145 15G+4 0.00000 0.00196 -0.00937 0.00000 0.00000
|
|
146 15G-4 0.00000 -0.00271 -0.00771 0.00000 0.00000
|
|
147 3 Cl 1S 0.00000 0.01864 -0.00633 0.00000 0.00000
|
|
148 2S 0.00000 -0.01393 0.00597 0.00000 0.00000
|
|
149 3S 0.00000 0.13718 -0.04134 0.00000 0.00000
|
|
150 4S 0.00000 0.21361 -0.03511 0.00000 0.00000
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151 5S 0.00000 -0.90134 0.16483 0.00000 0.00000
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152 6S 0.00000 1.07893 -0.11022 0.00000 0.00000
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153 7S 0.00000 4.59079 -1.21078 0.00000 0.00000
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154 8PX 0.00000 0.03571 0.06246 0.00000 0.00000
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155 8PY 0.00000 -0.01852 0.02240 0.00000 0.00000
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156 8PZ 0.06844 0.00000 0.00000 -0.01722 0.03148
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157 9PX 0.00000 -0.08239 -0.14217 0.00000 0.00000
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158 9PY 0.00000 0.05038 -0.05689 0.00000 0.00000
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159 9PZ -0.15515 0.00000 0.00000 0.03916 -0.06782
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160 10PX 0.00000 0.06477 0.12487 0.00000 0.00000
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161 10PY 0.00000 0.03621 0.00720 0.00000 0.00000
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162 10PZ 0.14042 0.00000 0.00000 -0.03463 0.09245
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163 11PX 0.00000 -0.90359 -1.60366 0.00000 0.00000
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164 11PY 0.00000 -0.28524 -0.32241 0.00000 0.00000
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165 11PZ -1.76773 0.00000 0.00000 0.44829 -0.97063
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166 12PX 0.00000 1.12960 1.86312 0.00000 0.00000
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167 12PY 0.00000 4.10048 -0.62383 0.00000 0.00000
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168 12PZ 2.19050 0.00000 0.00000 -0.52997 1.46997
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169 13PX 0.00000 -0.62852 -0.87708 0.00000 0.00000
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170 13PY 0.00000 1.08411 -0.52921 0.00000 0.00000
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171 13PZ -1.03658 0.00000 0.00000 0.21831 -0.24929
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172 14D 0 0.00000 -1.26621 0.37256 0.00000 0.00000
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173 14D+1 -0.04834 0.00000 0.00000 -0.08733 0.15181
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174 14D-1 0.00528 0.00000 0.00000 0.09767 0.05964
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175 14D+2 0.00000 -2.40513 0.80126 0.00000 0.00000
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176 14D-2 0.00000 -0.11263 -0.25654 0.00000 0.00000
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177 15D 0 0.00000 -0.15026 0.15719 0.00000 0.00000
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178 15D+1 0.06483 0.00000 0.00000 -0.06637 -0.26974
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179 15D-1 -0.29785 0.00000 0.00000 -0.14907 0.54332
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180 15D+2 0.00000 0.21911 -0.14002 0.00000 0.00000
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181 15D-2 0.00000 -0.06117 0.00137 0.00000 0.00000
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182 16D 0 0.00000 0.00839 0.01159 0.00000 0.00000
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183 16D+1 0.00159 0.00000 0.00000 -0.01021 -0.00735
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184 16D-1 -0.02842 0.00000 0.00000 -0.00307 0.02807
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185 16D+2 0.00000 0.03872 0.00297 0.00000 0.00000
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186 16D-2 0.00000 -0.02069 -0.01395 0.00000 0.00000
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187 17D 0 0.00000 -0.02330 0.02315 0.00000 0.00000
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188 17D+1 0.00837 0.00000 0.00000 -0.01145 -0.03590
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189 17D-1 -0.04238 0.00000 0.00000 -0.01966 0.07733
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190 17D+2 0.00000 0.02571 -0.01650 0.00000 0.00000
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191 17D-2 0.00000 -0.01136 -0.00180 0.00000 0.00000
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192 18F 0 0.49915 0.00000 0.00000 0.45912 -0.32290
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193 18F+1 0.00000 0.12478 0.01040 0.00000 0.00000
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194 18F-1 0.00000 -1.26441 0.64986 0.00000 0.00000
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195 18F+2 0.37725 0.00000 0.00000 -0.09556 -0.45175
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196 18F-2 0.05894 0.00000 0.00000 -0.84603 -0.36707
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197 18F+3 0.00000 0.12456 0.45943 0.00000 0.00000
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198 18F-3 0.00000 -0.52398 0.33820 0.00000 0.00000
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199 19F 0 -0.17546 0.00000 0.00000 -0.15150 0.08866
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200 19F+1 0.00000 -0.04766 -0.00206 0.00000 0.00000
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201 19F-1 0.00000 0.22228 -0.16830 0.00000 0.00000
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202 19F+2 -0.13401 0.00000 0.00000 0.03690 0.12541
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203 19F-2 -0.02219 0.00000 0.00000 0.26796 0.11747
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204 19F+3 0.00000 -0.05019 -0.14233 0.00000 0.00000
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205 19F-3 0.00000 -0.10096 -0.04311 0.00000 0.00000
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206 20F 0 0.06121 0.00000 0.00000 0.05152 -0.02464
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207 20F+1 0.00000 0.01544 0.00138 0.00000 0.00000
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208 20F-1 0.00000 -0.07274 0.05628 0.00000 0.00000
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209 20F+2 0.04741 0.00000 0.00000 -0.01242 -0.03566
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210 20F-2 0.00876 0.00000 0.00000 -0.08642 -0.03905
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211 20F+3 0.00000 0.01547 0.04698 0.00000 0.00000
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212 20F-3 0.00000 0.03669 0.01383 0.00000 0.00000
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213 21G 0 0.00000 0.06144 -0.01480 0.00000 0.00000
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214 21G+1 0.00189 0.00000 0.00000 0.00303 -0.00032
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215 21G-1 0.00245 0.00000 0.00000 -0.01111 -0.02852
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216 21G+2 0.00000 0.09390 -0.02027 0.00000 0.00000
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217 21G-2 0.00000 0.00483 0.00020 0.00000 0.00000
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218 21G+3 0.00431 0.00000 0.00000 0.00970 -0.00349
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219 21G-3 0.00661 0.00000 0.00000 0.01090 -0.02307
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220 21G+4 0.00000 0.14292 -0.04340 0.00000 0.00000
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221 21G-4 0.00000 0.01787 0.02439 0.00000 0.00000
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222 22G 0 0.00000 -0.00737 0.00221 0.00000 0.00000
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223 22G+1 -0.00034 0.00000 0.00000 -0.00011 0.00015
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224 22G-1 -0.00034 0.00000 0.00000 0.00365 0.00273
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225 22G+2 0.00000 -0.01074 0.00252 0.00000 0.00000
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226 22G-2 0.00000 -0.00156 -0.00030 0.00000 0.00000
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227 22G+3 -0.00108 0.00000 0.00000 -0.00217 0.00105
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228 22G-3 -0.00106 0.00000 0.00000 -0.00048 0.00198
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229 22G+4 0.00000 -0.01733 0.00612 0.00000 0.00000
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230 22G-4 0.00000 -0.00338 -0.00722 0.00000 0.00000
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231 23H 0 0.00086 0.00000 0.00000 -0.00076 0.00203
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232 23H+1 0.00000 -0.00009 0.00097 0.00000 0.00000
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233 23H-1 0.00000 0.00900 0.00009 0.00000 0.00000
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234 23H+2 0.00125 0.00000 0.00000 -0.00126 0.00275
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235 23H-2 0.00021 0.00000 0.00000 0.00261 0.00185
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236 23H+3 0.00000 -0.00018 0.00190 0.00000 0.00000
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237 23H-3 0.00000 0.00839 -0.00036 0.00000 0.00000
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238 23H+4 0.00104 0.00000 0.00000 -0.00310 0.00264
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239 23H-4 0.00067 0.00000 0.00000 0.00605 0.00266
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240 23H+5 0.00000 -0.00137 0.00123 0.00000 0.00000
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241 23H-5 0.00000 0.00975 -0.00576 0.00000 0.00000
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46 47 48 49 50
|
|
V V V V V
|
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Eigenvalues -- 1.36158 1.41367 1.43591 1.46973 1.50528
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1 1 O 1S -0.00720 0.01219 0.00000 -0.00853 0.00000
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2 2S 0.02726 -0.03842 0.00000 0.01739 0.00000
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3 3S 0.06367 -0.05042 0.00000 0.00615 0.00000
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4 4S -0.23946 0.14912 0.00000 -0.03337 0.00000
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5 5S -0.45678 -1.27671 0.00000 0.28973 0.00000
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6 6S -0.43925 -3.38909 0.00000 -1.82066 0.00000
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7 7PX -0.05520 -0.03281 0.00000 0.01207 0.00000
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8 7PY 0.02055 0.02092 0.00000 -0.01890 0.00000
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9 7PZ 0.00000 0.00000 -0.01928 0.00000 -0.09096
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10 8PX -0.04677 -0.05609 0.00000 0.03066 0.00000
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11 8PY 0.05413 0.11667 0.00000 -0.03796 0.00000
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12 8PZ 0.00000 0.00000 -0.01321 0.00000 -0.09574
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13 9PX -0.05458 0.30307 0.00000 -0.05036 0.00000
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14 9PY 0.00501 -0.50987 0.00000 0.01337 0.00000
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15 9PZ 0.00000 0.00000 -0.10896 0.00000 -0.41034
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16 10PX -0.62976 -1.92825 0.00000 0.44143 0.00000
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17 10PY -1.57541 4.47571 0.00000 -0.70735 0.00000
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18 10PZ 0.00000 0.00000 0.03464 0.00000 1.70077
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19 11PX -0.50818 -0.73354 0.00000 1.13543 0.00000
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20 11PY 0.30868 1.34489 0.00000 -0.55026 0.00000
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21 11PZ 0.00000 0.00000 -0.17722 0.00000 -1.04921
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22 12D 0 0.00419 0.00223 0.00000 0.00239 0.00000
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23 12D+1 0.00000 0.00000 -0.00050 0.00000 -0.01172
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24 12D-1 0.00000 0.00000 -0.00365 0.00000 0.00071
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25 12D+2 -0.00387 0.00492 0.00000 0.00214 0.00000
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26 12D-2 0.00129 -0.00215 0.00000 -0.00306 0.00000
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27 13D 0 -0.02846 -0.01557 0.00000 -0.01598 0.00000
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28 13D+1 0.00000 0.00000 0.00821 0.00000 0.07342
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29 13D-1 0.00000 0.00000 0.02524 0.00000 0.00669
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30 13D+2 0.03060 -0.02368 0.00000 -0.01850 0.00000
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31 13D-2 -0.00482 0.01580 0.00000 0.01809 0.00000
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32 14D 0 0.08439 0.06836 0.00000 0.02307 0.00000
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33 14D+1 0.00000 0.00000 -0.02332 0.00000 -0.39190
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34 14D-1 0.00000 0.00000 -0.06949 0.00000 0.01809
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35 14D+2 -0.03703 -0.04721 0.00000 0.09471 0.00000
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36 14D-2 0.14147 0.00802 0.00000 -0.07310 0.00000
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37 15D 0 -0.91608 0.03962 0.00000 -0.41030 0.00000
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38 15D+1 0.00000 0.00000 0.19021 0.00000 -0.48369
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39 15D-1 0.00000 0.00000 0.55410 0.00000 1.08881
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40 15D+2 1.45366 2.73986 0.00000 -0.54390 0.00000
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41 15D-2 1.26156 0.09317 0.00000 0.29787 0.00000
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42 16F 0 0.00000 0.00000 0.00189 0.00000 0.01085
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43 16F+1 0.00246 0.00287 0.00000 -0.00125 0.00000
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44 16F-1 -0.00198 -0.00273 0.00000 0.00114 0.00000
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45 16F+2 0.00000 0.00000 -0.00147 0.00000 0.00243
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46 16F-2 0.00000 0.00000 -0.00210 0.00000 0.00103
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47 16F+3 0.00467 -0.00205 0.00000 0.00028 0.00000
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48 16F-3 0.00051 -0.00273 0.00000 -0.00014 0.00000
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49 17F 0 0.00000 0.00000 -0.00965 0.00000 -0.05598
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50 17F+1 -0.01637 -0.02456 0.00000 0.00636 0.00000
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51 17F-1 0.00956 0.02009 0.00000 -0.00840 0.00000
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52 17F+2 0.00000 0.00000 0.00580 0.00000 -0.00195
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53 17F-2 0.00000 0.00000 0.01257 0.00000 -0.00634
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54 17F+3 -0.02597 0.02022 0.00000 -0.00691 0.00000
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55 17F-3 -0.00693 0.01376 0.00000 0.00365 0.00000
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56 18F 0 0.00000 0.00000 0.02838 0.00000 -0.06869
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57 18F+1 0.20310 0.20283 0.00000 0.01372 0.00000
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58 18F-1 0.07658 -0.20292 0.00000 0.04873 0.00000
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59 18F+2 0.00000 0.00000 -0.01073 0.00000 0.45847
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60 18F-2 0.00000 0.00000 -0.09523 0.00000 -0.18025
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61 18F+3 -0.25797 -0.19365 0.00000 -0.04076 0.00000
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62 18F-3 -0.27263 -0.19803 0.00000 -0.01009 0.00000
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63 19G 0 -0.00266 -0.00130 0.00000 -0.00208 0.00000
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64 19G+1 0.00000 0.00000 0.00072 0.00000 -0.00281
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65 19G-1 0.00000 0.00000 0.00231 0.00000 0.00458
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66 19G+2 0.00367 0.00551 0.00000 -0.00103 0.00000
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67 19G-2 0.00260 -0.00033 0.00000 0.00092 0.00000
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68 19G+3 0.00000 0.00000 0.00046 0.00000 0.00137
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69 19G-3 0.00000 0.00000 -0.00162 0.00000 -0.00101
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70 19G+4 -0.00407 0.00085 0.00000 -0.00012 0.00000
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71 19G-4 -0.00270 0.00175 0.00000 -0.00153 0.00000
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72 20G 0 0.02069 0.00798 0.00000 0.01286 0.00000
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73 20G+1 0.00000 0.00000 0.00021 0.00000 0.05781
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74 20G-1 0.00000 0.00000 -0.01376 0.00000 -0.03669
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75 20G+2 -0.03429 -0.03685 0.00000 0.00125 0.00000
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76 20G-2 -0.02547 0.00241 0.00000 -0.00471 0.00000
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78 20G-3 0.00000 0.00000 0.01226 0.00000 0.02528
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79 20G+4 0.06711 -0.00300 0.00000 0.00915 0.00000
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80 20G-4 0.03544 -0.01057 0.00000 0.00896 0.00000
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81 21H 0 0.00000 0.00000 0.00058 0.00000 0.00500
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82 21H+1 -0.00230 -0.00175 0.00000 -0.00020 0.00000
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83 21H-1 -0.00080 0.00119 0.00000 -0.00084 0.00000
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84 21H+2 0.00000 0.00000 -0.00099 0.00000 -0.00753
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85 21H-2 0.00000 0.00000 0.00135 0.00000 0.00294
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86 21H+3 0.00367 0.00132 0.00000 0.00078 0.00000
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87 21H-3 0.00217 0.00050 0.00000 0.00035 0.00000
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88 21H+4 0.00000 0.00000 -0.00030 0.00000 0.00444
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89 21H-4 0.00000 0.00000 -0.00085 0.00000 -0.00474
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90 21H+5 -0.00971 -0.00088 0.00000 -0.00251 0.00000
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91 21H-5 -0.00286 0.00218 0.00000 0.00012 0.00000
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92 2 H 1S -0.01034 -0.01056 0.00000 0.00358 0.00000
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93 2S 0.02136 -0.07741 0.00000 0.01292 0.00000
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94 3S -2.12806 -2.66787 0.00000 -0.13456 0.00000
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95 4S 2.62294 -0.19675 0.00000 3.20412 0.00000
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96 5S -0.70466 -0.75814 0.00000 0.03475 0.00000
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97 6PX 0.01727 0.00523 0.00000 0.00209 0.00000
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98 6PY 0.00867 -0.00023 0.00000 0.00426 0.00000
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99 6PZ 0.00000 0.00000 -0.00126 0.00000 0.00691
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100 7PX -0.09870 -0.05568 0.00000 -0.00870 0.00000
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101 7PY -0.08551 -0.00109 0.00000 -0.02376 0.00000
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102 7PZ 0.00000 0.00000 0.00247 0.00000 0.01453
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103 8PX 0.21070 -0.12039 0.00000 -0.10916 0.00000
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104 8PY 0.91614 0.17936 0.00000 0.20798 0.00000
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105 8PZ 0.00000 0.00000 -0.04973 0.00000 -0.53505
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106 9PX 1.38266 -0.19243 0.00000 1.14031 0.00000
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107 9PY 0.34784 0.32700 0.00000 -0.44107 0.00000
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108 9PZ 0.00000 0.00000 -0.02360 0.00000 -0.70955
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109 10D 0 0.00746 0.00593 0.00000 0.00791 0.00000
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110 10D+1 0.00000 0.00000 0.00263 0.00000 0.00563
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111 10D-1 0.00000 0.00000 -0.01312 0.00000 -0.02259
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112 10D+2 -0.00028 -0.00557 0.00000 0.00405 0.00000
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113 10D-2 -0.01676 0.00281 0.00000 -0.00948 0.00000
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114 11D 0 -0.01423 -0.01778 0.00000 -0.02042 0.00000
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115 11D+1 0.00000 0.00000 -0.02119 0.00000 -0.09866
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116 11D-1 0.00000 0.00000 0.06172 0.00000 0.11954
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117 11D+2 0.00771 0.01770 0.00000 -0.03651 0.00000
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118 11D-2 0.14454 -0.00354 0.00000 0.06463 0.00000
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119 12D 0 -0.03462 -0.16007 0.00000 0.15684 0.00000
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120 12D+1 0.00000 0.00000 0.02393 0.00000 -0.91969
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121 12D-1 0.00000 0.00000 -0.29866 0.00000 -0.19702
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122 12D+2 0.80382 0.45087 0.00000 0.09158 0.00000
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123 12D-2 0.42104 0.02087 0.00000 -0.11323 0.00000
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124 13F 0 0.00000 0.00000 0.00105 0.00000 0.00144
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125 13F+1 0.00447 0.00627 0.00000 0.00107 0.00000
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126 13F-1 -0.00646 -0.00014 0.00000 -0.00032 0.00000
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127 13F+2 0.00000 0.00000 -0.00001 0.00000 -0.00066
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128 13F-2 0.00000 0.00000 0.00343 0.00000 0.00221
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129 13F+3 -0.00080 -0.00577 0.00000 0.00105 0.00000
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130 13F-3 0.00787 0.00388 0.00000 0.00409 0.00000
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131 14F 0 0.00000 0.00000 0.00150 0.00000 0.13549
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132 14F+1 -0.03865 -0.07284 0.00000 0.01258 0.00000
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133 14F-1 -0.01494 0.00695 0.00000 -0.00745 0.00000
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134 14F+2 0.00000 0.00000 -0.02153 0.00000 -0.17715
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135 14F-2 0.00000 0.00000 -0.02913 0.00000 0.06351
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136 14F+3 0.14819 0.10187 0.00000 -0.01320 0.00000
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137 14F-3 0.07773 -0.05586 0.00000 -0.00044 0.00000
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138 15G 0 -0.00032 0.00098 0.00000 -0.00050 0.00000
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139 15G+1 0.00000 0.00000 0.00075 0.00000 0.01409
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140 15G-1 0.00000 0.00000 0.00051 0.00000 -0.00298
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141 15G+2 -0.00151 -0.00187 0.00000 0.00055 0.00000
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142 15G-2 -0.00462 0.00117 0.00000 -0.00045 0.00000
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143 15G+3 0.00000 0.00000 -0.00235 0.00000 -0.01216
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144 15G-3 0.00000 0.00000 -0.00118 0.00000 0.00781
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145 15G+4 0.01159 0.00386 0.00000 -0.00034 0.00000
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146 15G-4 0.00620 -0.00392 0.00000 0.00039 0.00000
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147 3 Cl 1S -0.00888 0.03144 0.00000 -0.00174 0.00000
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148 2S 0.01891 -0.05534 0.00000 -0.00267 0.00000
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149 3S -0.03280 0.14786 0.00000 -0.02441 0.00000
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150 4S 0.10865 -0.15988 0.00000 -0.09548 0.00000
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151 5S -0.34947 0.07663 0.00000 0.35186 0.00000
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152 6S 0.32690 0.10145 0.00000 -0.29924 0.00000
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153 7S 0.01644 5.35739 0.00000 -1.05379 0.00000
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154 8PX 0.02318 0.00608 0.00000 0.00690 0.00000
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155 8PY -0.02956 0.04276 0.00000 0.00294 0.00000
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156 8PZ 0.00000 0.00000 0.00099 0.00000 -0.01146
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157 9PX -0.05024 -0.01270 0.00000 -0.01508 0.00000
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158 9PY 0.06664 -0.09183 0.00000 -0.00759 0.00000
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159 9PZ 0.00000 0.00000 -0.00036 0.00000 0.02902
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160 10PX 0.06907 0.02288 0.00000 0.01968 0.00000
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161 10PY -0.08426 0.16436 0.00000 -0.00408 0.00000
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162 10PZ 0.00000 0.00000 0.01684 0.00000 0.00210
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163 11PX -0.76091 -0.23143 0.00000 -0.22626 0.00000
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164 11PY 0.95569 -2.08769 0.00000 0.07337 0.00000
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165 11PZ 0.00000 0.00000 -0.10492 0.00000 0.16305
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166 12PX 1.39152 0.47832 0.00000 0.37951 0.00000
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167 12PY -1.34735 7.07354 0.00000 -0.91028 0.00000
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168 12PZ 0.00000 0.00000 0.28379 0.00000 0.03703
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169 13PX -0.27586 -0.09483 0.00000 -0.21465 0.00000
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170 13PY 0.51884 0.23571 0.00000 -0.28268 0.00000
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171 13PZ 0.00000 0.00000 0.02519 0.00000 0.55947
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172 14D 0 -0.01601 -1.30260 0.00000 1.18568 0.00000
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173 14D+1 0.00000 0.00000 -1.03521 0.00000 0.08712
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174 14D-1 0.00000 0.00000 0.18283 0.00000 1.48738
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175 14D+2 0.07087 -2.46847 0.00000 -0.08063 0.00000
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|
176 14D-2 0.45846 0.22255 0.00000 -0.22593 0.00000
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|
177 15D 0 0.29086 -0.38742 0.00000 -0.94333 0.00000
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178 15D+1 0.00000 0.00000 1.22785 0.00000 -0.10033
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|
179 15D-1 0.00000 0.00000 0.09822 0.00000 -0.94210
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180 15D+2 0.02060 -0.56646 0.00000 0.66829 0.00000
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181 15D-2 0.17887 0.01679 0.00000 0.39173 0.00000
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182 16D 0 0.00148 0.01995 0.00000 -0.00563 0.00000
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183 16D+1 0.00000 0.00000 0.00826 0.00000 0.00072
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184 16D-1 0.00000 0.00000 0.00737 0.00000 -0.00376
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|
185 16D+2 -0.00552 0.03499 0.00000 -0.00154 0.00000
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186 16D-2 0.00522 0.00312 0.00000 0.00505 0.00000
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187 17D 0 0.04263 -0.05206 0.00000 -0.11657 0.00000
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188 17D+1 0.00000 0.00000 0.15403 0.00000 -0.01276
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189 17D-1 0.00000 0.00000 0.01612 0.00000 -0.10744
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|
190 17D+2 0.00797 -0.07880 0.00000 0.08323 0.00000
|
|
191 17D-2 0.02856 0.00530 0.00000 0.04996 0.00000
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|
192 18F 0 0.00000 0.00000 -0.11097 0.00000 -0.33871
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|
193 18F+1 0.12360 0.05705 0.00000 0.02448 0.00000
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|
194 18F-1 0.44751 -0.82346 0.00000 0.45171 0.00000
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195 18F+2 0.00000 0.00000 -0.22002 0.00000 -0.54482
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196 18F-2 0.00000 0.00000 -0.09895 0.00000 0.06117
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197 18F+3 -0.61593 -0.25288 0.00000 -0.10808 0.00000
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198 18F-3 -0.29895 -1.42552 0.00000 0.10629 0.00000
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199 19F 0 0.00000 0.00000 0.01607 0.00000 0.04354
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200 19F+1 -0.06325 -0.02700 0.00000 -0.01145 0.00000
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|
201 19F-1 -0.09967 0.00451 0.00000 -0.09303 0.00000
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202 19F+2 0.00000 0.00000 0.04892 0.00000 0.08950
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203 19F-2 0.00000 0.00000 0.02040 0.00000 -0.02122
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204 19F+3 0.12399 0.05911 0.00000 0.01884 0.00000
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205 19F-3 0.09500 0.08779 0.00000 -0.00023 0.00000
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206 20F 0 0.00000 0.00000 -0.00233 0.00000 -0.00481
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207 20F+1 0.02311 0.01022 0.00000 0.00467 0.00000
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208 20F-1 0.02619 0.00135 0.00000 0.02812 0.00000
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|
209 20F+2 0.00000 0.00000 -0.01265 0.00000 -0.01820
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210 20F-2 0.00000 0.00000 -0.00201 0.00000 0.00893
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211 20F+3 -0.03384 -0.01492 0.00000 -0.00694 0.00000
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212 20F-3 -0.03819 -0.02284 0.00000 0.00199 0.00000
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213 21G 0 -0.03018 0.08566 0.00000 -0.00908 0.00000
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214 21G+1 0.00000 0.00000 0.00508 0.00000 0.01448
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215 21G-1 0.00000 0.00000 -0.02742 0.00000 -0.09075
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216 21G+2 -0.03100 0.13311 0.00000 -0.00324 0.00000
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217 21G-2 -0.03248 -0.01580 0.00000 -0.01464 0.00000
|
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218 21G+3 0.00000 0.00000 0.00986 0.00000 0.01654
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219 21G-3 0.00000 0.00000 -0.02050 0.00000 -0.05878
|
|
220 21G+4 0.00503 0.20235 0.00000 -0.00370 0.00000
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221 21G-4 -0.04573 -0.01253 0.00000 -0.00264 0.00000
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222 22G 0 0.00421 -0.00754 0.00000 0.00231 0.00000
|
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223 22G+1 0.00000 0.00000 -0.00216 0.00000 -0.00318
|
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224 22G-1 0.00000 0.00000 0.00408 0.00000 0.01837
|
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225 22G+2 0.00518 -0.01145 0.00000 0.00013 0.00000
|
|
226 22G-2 0.00479 0.00282 0.00000 0.00199 0.00000
|
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227 22G+3 0.00000 0.00000 -0.00502 0.00000 -0.00346
|
|
228 22G-3 0.00000 0.00000 0.00338 0.00000 0.01175
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229 22G+4 0.00079 -0.01978 0.00000 -0.00349 0.00000
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230 22G-4 0.00755 0.00333 0.00000 -0.00224 0.00000
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231 23H 0 0.00000 0.00000 0.00182 0.00000 0.01092
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232 23H+1 0.00031 0.00036 0.00000 0.00027 0.00000
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233 23H-1 -0.00920 0.01109 0.00000 -0.00269 0.00000
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234 23H+2 0.00000 0.00000 0.00251 0.00000 0.01442
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235 23H-2 0.00000 0.00000 0.00232 0.00000 0.00271
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236 23H+3 0.00139 0.00106 0.00000 0.00013 0.00000
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237 23H-3 -0.00556 0.01376 0.00000 -0.00077 0.00000
|
|
238 23H+4 0.00000 0.00000 0.00218 0.00000 0.01279
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239 23H-4 0.00000 0.00000 0.00407 0.00000 0.00256
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240 23H+5 0.00213 -0.00029 0.00000 -0.00167 0.00000
|
|
241 23H-5 0.00704 0.02495 0.00000 0.00251 0.00000
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|
51 52 53 54 55
|
|
V V V V V
|
|
Eigenvalues -- 1.51969 1.57329 1.62291 1.71955 1.76009
|
|
1 1 O 1S 0.01400 -0.00237 0.00109 0.00000 0.00845
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|
2 2S -0.02988 0.04217 0.00184 0.00000 -0.01924
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3 3S -0.04440 0.16658 0.02968 0.00000 -0.02528
|
|
4 4S 0.56488 -1.18782 -0.38927 0.00000 0.57130
|
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5 5S -1.83985 4.64106 1.67865 0.00000 -4.48048
|
|
6 6S -4.43703 9.04315 4.65586 0.00000 -6.55742
|
|
7 7PX 0.01601 0.00929 -0.01301 0.00000 0.00811
|
|
8 7PY 0.03592 0.07816 0.02386 0.00000 0.01561
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|
9 7PZ 0.00000 0.00000 0.00000 -0.00168 0.00000
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10 8PX -0.07391 0.14870 0.10373 0.00000 -0.13051
|
|
11 8PY 0.08814 0.03070 0.03231 0.00000 0.05926
|
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12 8PZ 0.00000 0.00000 0.00000 -0.01965 0.00000
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13 9PX 0.16189 -0.88869 -0.55511 0.00000 0.94538
|
|
14 9PY 0.21197 0.98726 0.09399 0.00000 -0.15005
|
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15 9PZ 0.00000 0.00000 0.00000 0.03465 0.00000
|
|
16 10PX 5.57871 -2.97444 -2.56841 0.00000 3.15293
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|
17 10PY -5.47381 -4.92906 1.41010 0.00000 -3.16386
|
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18 10PZ 0.00000 0.00000 0.00000 1.98604 0.00000
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|
19 11PX 1.62988 -0.06554 -0.40317 0.00000 1.28697
|
|
20 11PY -0.84469 -0.47385 0.08997 0.00000 -0.78513
|
|
21 11PZ 0.00000 0.00000 0.00000 0.56097 0.00000
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22 12D 0 -0.00174 -0.00685 -0.00209 0.00000 0.00256
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23 12D+1 0.00000 0.00000 0.00000 -0.01213 0.00000
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24 12D-1 0.00000 0.00000 0.00000 0.00334 0.00000
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25 12D+2 -0.00787 -0.00990 0.00122 0.00000 0.00819
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26 12D-2 0.00687 0.00624 0.00728 0.00000 0.00979
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27 13D 0 0.01151 0.03937 0.00913 0.00000 -0.01806
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28 13D+1 0.00000 0.00000 0.00000 0.05855 0.00000
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29 13D-1 0.00000 0.00000 0.00000 -0.01954 0.00000
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30 13D+2 0.05291 0.02900 -0.01319 0.00000 -0.04262
|
|
31 13D-2 -0.03944 -0.05025 -0.04615 0.00000 -0.05826
|
|
32 14D 0 0.13477 -0.38626 -0.14716 0.00000 0.29648
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33 14D+1 0.00000 0.00000 0.00000 -0.35107 0.00000
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34 14D-1 0.00000 0.00000 0.00000 0.11672 0.00000
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35 14D+2 -0.31731 0.30788 0.22641 0.00000 -0.11295
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|
36 14D-2 0.44326 -0.01126 0.13544 0.00000 0.52058
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37 15D 0 1.53805 -1.24231 -0.55912 0.00000 0.69506
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38 15D+1 0.00000 0.00000 0.00000 -0.67847 0.00000
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39 15D-1 0.00000 0.00000 0.00000 -0.26172 0.00000
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40 15D+2 -2.43288 -0.23450 1.68243 0.00000 -1.06867
|
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41 15D-2 2.24683 -0.58966 -2.18488 0.00000 2.32931
|
|
42 16F 0 0.00000 0.00000 0.00000 -0.00581 0.00000
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|
43 16F+1 0.00073 -0.00460 -0.00432 0.00000 0.00673
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|
44 16F-1 -0.00306 -0.00247 -0.00189 0.00000 -0.00157
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45 16F+2 0.00000 0.00000 0.00000 -0.00272 0.00000
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46 16F-2 0.00000 0.00000 0.00000 0.00118 0.00000
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47 16F+3 -0.00210 0.00940 -0.00724 0.00000 0.00273
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|
48 16F-3 0.00809 -0.00348 0.00167 0.00000 0.00060
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49 17F 0 0.00000 0.00000 0.00000 0.02231 0.00000
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50 17F+1 -0.00947 0.04771 0.03317 0.00000 -0.04886
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|
51 17F-1 0.01768 0.00098 0.00492 0.00000 0.01049
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52 17F+2 0.00000 0.00000 0.00000 0.02792 0.00000
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53 17F-2 0.00000 0.00000 0.00000 -0.00200 0.00000
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54 17F+3 0.00961 -0.07290 0.03890 0.00000 -0.00131
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55 17F-3 -0.05628 0.03100 -0.00874 0.00000 -0.03588
|
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56 18F 0 0.00000 0.00000 0.00000 -0.36496 0.00000
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57 18F+1 -0.43672 0.14978 0.05734 0.00000 -0.05891
|
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58 18F-1 0.25946 0.15201 -0.05413 0.00000 0.16112
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59 18F+2 0.00000 0.00000 0.00000 0.11398 0.00000
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60 18F-2 0.00000 0.00000 0.00000 -0.13796 0.00000
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61 18F+3 0.07613 -0.24761 -0.54837 0.00000 0.00173
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62 18F-3 -0.54624 0.15005 0.22616 0.00000 -0.59713
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63 19G 0 0.00346 0.00141 0.00108 0.00000 -0.00162
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64 19G+1 0.00000 0.00000 0.00000 -0.00017 0.00000
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65 19G-1 0.00000 0.00000 0.00000 -0.00164 0.00000
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66 19G+2 -0.00156 -0.00232 -0.00184 0.00000 -0.00027
|
|
67 19G-2 0.00268 0.00217 -0.00347 0.00000 0.00165
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68 19G+3 0.00000 0.00000 0.00000 -0.00109 0.00000
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69 19G-3 0.00000 0.00000 0.00000 -0.00480 0.00000
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70 19G+4 -0.00289 -0.00254 -0.00261 0.00000 -0.00610
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71 19G-4 -0.00617 -0.00408 -0.00105 0.00000 0.00094
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72 20G 0 -0.04216 0.01512 0.00638 0.00000 -0.00578
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73 20G+1 0.00000 0.00000 0.00000 0.02233 0.00000
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74 20G-1 0.00000 0.00000 0.00000 0.00760 0.00000
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|
75 20G+2 0.03690 -0.01278 -0.00722 0.00000 0.01292
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|
76 20G-2 -0.04946 -0.01130 0.02403 0.00000 -0.03416
|
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77 20G+3 0.00000 0.00000 0.00000 -0.01041 0.00000
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78 20G-3 0.00000 0.00000 0.00000 0.03536 0.00000
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79 20G+4 0.02899 0.07719 0.03417 0.00000 0.04357
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|
80 20G-4 0.11139 0.00931 -0.00808 0.00000 0.04919
|
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81 21H 0 0.00000 0.00000 0.00000 0.00157 0.00000
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|
82 21H+1 0.00458 -0.00107 -0.00147 0.00000 -0.00079
|
|
83 21H-1 -0.00229 -0.00164 -0.00057 0.00000 -0.00089
|
|
84 21H+2 0.00000 0.00000 0.00000 -0.00192 0.00000
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|
85 21H-2 0.00000 0.00000 0.00000 -0.00024 0.00000
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|
86 21H+3 -0.00117 0.00334 0.00337 0.00000 0.00112
|
|
87 21H-3 0.00652 0.00086 -0.00120 0.00000 0.00153
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00235 0.00000
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|
89 21H-4 0.00000 0.00000 0.00000 0.00080 0.00000
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|
90 21H+5 -0.00514 -0.00990 -0.00064 0.00000 -0.00314
|
|
91 21H-5 -0.01076 -0.00188 0.00270 0.00000 -0.00677
|
|
92 2 H 1S -0.00611 0.00661 -0.00970 0.00000 0.00633
|
|
93 2S -0.10339 0.33088 0.07561 0.00000 -0.32811
|
|
94 3S 7.67297 -4.48459 -4.56612 0.00000 5.01279
|
|
95 4S 4.34061 -1.57032 -3.68584 0.00000 6.88043
|
|
96 5S 0.24409 0.42550 -0.01045 0.00000 -0.03502
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|
97 6PX -0.01607 0.00936 0.00549 0.00000 -0.00594
|
|
98 6PY -0.00082 0.00431 -0.01243 0.00000 -0.01332
|
|
99 6PZ 0.00000 0.00000 0.00000 0.01974 0.00000
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100 7PX 0.07118 0.02023 -0.00410 0.00000 -0.06003
|
|
101 7PY -0.04483 -0.05380 0.06077 0.00000 0.01262
|
|
102 7PZ 0.00000 0.00000 0.00000 -0.04659 0.00000
|
|
103 8PX 2.17890 -1.76918 -1.26198 0.00000 1.97781
|
|
104 8PY 0.11341 1.01820 0.00010 0.00000 -0.00220
|
|
105 8PZ 0.00000 0.00000 0.00000 -0.02115 0.00000
|
|
106 9PX 2.36121 -1.23256 -2.06884 0.00000 3.92055
|
|
107 9PY 1.27452 -0.52307 0.51768 0.00000 0.83711
|
|
108 9PZ 0.00000 0.00000 0.00000 -1.36885 0.00000
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109 10D 0 0.00129 -0.01243 -0.03121 0.00000 -0.01791
|
|
110 10D+1 0.00000 0.00000 0.00000 -0.02897 0.00000
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|
111 10D-1 0.00000 0.00000 0.00000 -0.04569 0.00000
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|
112 10D+2 -0.01110 0.01262 -0.00770 0.00000 -0.01563
|
|
113 10D-2 -0.00809 -0.02466 0.01455 0.00000 0.02777
|
|
114 11D 0 -0.12570 0.16208 0.18951 0.00000 0.00415
|
|
115 11D+1 0.00000 0.00000 0.00000 0.10746 0.00000
|
|
116 11D-1 0.00000 0.00000 0.00000 0.20988 0.00000
|
|
117 11D+2 0.26397 -0.18103 -0.04268 0.00000 0.21304
|
|
118 11D-2 0.01031 0.24203 -0.00937 0.00000 -0.13796
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|
119 12D 0 -0.02849 0.27374 -0.45703 0.00000 -0.84771
|
|
120 12D+1 0.00000 0.00000 0.00000 -1.44310 0.00000
|
|
121 12D-1 0.00000 0.00000 0.00000 -0.59122 0.00000
|
|
122 12D+2 0.28731 -0.47817 -0.58536 0.00000 1.34063
|
|
123 12D-2 0.96821 0.33628 0.46055 0.00000 1.33273
|
|
124 13F 0 0.00000 0.00000 0.00000 -0.00712 0.00000
|
|
125 13F+1 -0.02003 0.01285 0.00990 0.00000 -0.01044
|
|
126 13F-1 0.00607 -0.01220 0.00435 0.00000 0.00247
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|
127 13F+2 0.00000 0.00000 0.00000 0.00501 0.00000
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|
128 13F-2 0.00000 0.00000 0.00000 -0.00337 0.00000
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|
129 13F+3 0.01834 -0.00095 -0.00473 0.00000 0.00352
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|
130 13F-3 -0.01561 0.01020 0.00618 0.00000 -0.01171
|
|
131 14F 0 0.00000 0.00000 0.00000 0.13737 0.00000
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|
132 14F+1 0.02047 0.07602 -0.02446 0.00000 -0.09429
|
|
133 14F-1 -0.07488 -0.00215 -0.03555 0.00000 -0.04341
|
|
134 14F+2 0.00000 0.00000 0.00000 -0.14595 0.00000
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|
135 14F-2 0.00000 0.00000 0.00000 0.05390 0.00000
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|
136 14F+3 0.11438 -0.08612 -0.02594 0.00000 0.27395
|
|
137 14F-3 0.22978 0.17563 0.06983 0.00000 0.13885
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|
138 15G 0 0.00012 -0.00336 0.00009 0.00000 0.00565
|
|
139 15G+1 0.00000 0.00000 0.00000 0.01127 0.00000
|
|
140 15G-1 0.00000 0.00000 0.00000 -0.00046 0.00000
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|
141 15G+2 -0.00382 0.00505 -0.00029 0.00000 -0.00939
|
|
142 15G-2 -0.00668 -0.00531 -0.00088 0.00000 -0.00365
|
|
143 15G+3 0.00000 0.00000 0.00000 -0.00946 0.00000
|
|
144 15G-3 0.00000 0.00000 0.00000 0.00287 0.00000
|
|
145 15G+4 0.01526 0.00064 0.00007 0.00000 0.02104
|
|
146 15G-4 0.01203 0.01392 0.00814 0.00000 0.00710
|
|
147 3 Cl 1S -0.01423 -0.03316 -0.00072 0.00000 -0.00459
|
|
148 2S 0.01961 0.04878 0.01377 0.00000 0.01743
|
|
149 3S -0.08283 -0.18352 0.03129 0.00000 0.00359
|
|
150 4S -0.01359 0.04080 0.22149 0.00000 0.18434
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|
151 5S 0.18484 -0.03262 -0.71616 0.00000 -0.40588
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|
152 6S -0.19541 0.85227 0.86714 0.00000 0.10300
|
|
153 7S -2.50918 -6.62223 0.12165 0.00000 -0.44263
|
|
154 8PX 0.01174 -0.00224 -0.00414 0.00000 0.01303
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|
155 8PY 0.00043 -0.00576 -0.00558 0.00000 0.00362
|
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156 8PZ 0.00000 0.00000 0.00000 -0.00907 0.00000
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157 9PX -0.02714 0.00576 0.00873 0.00000 -0.03157
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158 9PY -0.00248 0.00260 0.01261 0.00000 -0.00447
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159 9PZ 0.00000 0.00000 0.00000 0.01975 0.00000
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160 10PX 0.01633 0.00047 -0.02529 0.00000 0.01722
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161 10PY -0.03101 -0.14216 -0.00982 0.00000 0.04043
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162 10PZ 0.00000 0.00000 0.00000 -0.03117 0.00000
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163 11PX -0.27518 0.04748 0.33105 0.00000 -0.42152
|
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164 11PY 0.44221 1.46091 0.08490 0.00000 -0.22830
|
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165 11PZ 0.00000 0.00000 0.00000 0.37669 0.00000
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166 12PX 0.42611 -0.12408 -0.99317 0.00000 0.90165
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167 12PY -2.76421 -6.17149 0.55711 0.00000 -0.24881
|
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168 12PZ 0.00000 0.00000 0.00000 -0.71129 0.00000
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169 13PX -0.52926 0.26300 -0.16859 0.00000 -0.10835
|
|
170 13PY -0.53127 -1.51997 0.12389 0.00000 0.00680
|
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171 13PZ 0.00000 0.00000 0.00000 -0.18555 0.00000
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172 14D 0 0.84908 2.54388 -0.23668 0.00000 0.03755
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173 14D+1 0.00000 0.00000 0.00000 0.11394 0.00000
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174 14D-1 0.00000 0.00000 0.00000 -1.27667 0.00000
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175 14D+2 2.15665 3.70171 -0.77576 0.00000 -0.27798
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176 14D-2 -0.83018 0.53888 -1.63769 0.00000 1.10744
|
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177 15D 0 -0.07089 -0.62632 -0.01069 0.00000 0.01620
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178 15D+1 0.00000 0.00000 0.00000 -0.09026 0.00000
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179 15D-1 0.00000 0.00000 0.00000 0.63839 0.00000
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180 15D+2 -0.49079 -0.56850 0.20780 0.00000 0.38880
|
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181 15D-2 0.82098 -0.48865 0.55073 0.00000 -0.44148
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182 16D 0 -0.02684 -0.03314 0.01055 0.00000 -0.01409
|
|
183 16D+1 0.00000 0.00000 0.00000 0.00552 0.00000
|
|
184 16D-1 0.00000 0.00000 0.00000 -0.00752 0.00000
|
|
185 16D+2 -0.02967 -0.06627 -0.00985 0.00000 -0.00748
|
|
186 16D-2 0.01969 -0.00326 0.01592 0.00000 0.00904
|
|
187 17D 0 -0.00845 -0.06209 0.00001 0.00000 -0.00496
|
|
188 17D+1 0.00000 0.00000 0.00000 -0.01033 0.00000
|
|
189 17D-1 0.00000 0.00000 0.00000 0.06655 0.00000
|
|
190 17D+2 -0.05256 -0.04891 0.02204 0.00000 0.03872
|
|
191 17D-2 0.09661 -0.05750 0.05534 0.00000 -0.04808
|
|
192 18F 0 0.00000 0.00000 0.00000 0.60081 0.00000
|
|
193 18F+1 -0.09863 -0.03533 0.20711 0.00000 -0.30977
|
|
194 18F-1 0.22493 1.06025 -0.18552 0.00000 -0.11344
|
|
195 18F+2 0.00000 0.00000 0.00000 0.59706 0.00000
|
|
196 18F-2 0.00000 0.00000 0.00000 0.19842 0.00000
|
|
197 18F+3 -0.02916 -0.05885 1.17542 0.00000 -0.83059
|
|
198 18F-3 0.98138 0.91855 -0.76032 0.00000 -0.28937
|
|
199 19F 0 0.00000 0.00000 0.00000 -0.11094 0.00000
|
|
200 19F+1 0.04734 0.00451 -0.00349 0.00000 0.05461
|
|
201 19F-1 0.08060 0.01043 0.01333 0.00000 0.05248
|
|
202 19F+2 0.00000 0.00000 0.00000 -0.10217 0.00000
|
|
203 19F-2 0.00000 0.00000 0.00000 -0.06061 0.00000
|
|
204 19F+3 0.04684 -0.00006 -0.12922 0.00000 0.13943
|
|
205 19F-3 -0.07258 0.12457 0.20852 0.00000 0.06228
|
|
206 20F 0 0.00000 0.00000 0.00000 0.03277 0.00000
|
|
207 20F+1 -0.01952 0.00004 -0.00224 0.00000 -0.02290
|
|
208 20F-1 -0.02949 -0.02221 -0.00445 0.00000 -0.00630
|
|
209 20F+2 0.00000 0.00000 0.00000 0.02438 0.00000
|
|
210 20F-2 0.00000 0.00000 0.00000 0.02247 0.00000
|
|
211 20F+3 -0.02284 0.00337 0.03034 0.00000 -0.04545
|
|
212 20F-3 0.00865 -0.05824 -0.06158 0.00000 -0.02288
|
|
213 21G 0 -0.06013 -0.16843 0.00995 0.00000 0.03547
|
|
214 21G+1 0.00000 0.00000 0.00000 0.04686 0.00000
|
|
215 21G-1 0.00000 0.00000 0.00000 0.00577 0.00000
|
|
216 21G+2 -0.10811 -0.23961 -0.01194 0.00000 -0.00490
|
|
217 21G-2 0.05836 -0.02042 0.08044 0.00000 0.07533
|
|
218 21G+3 0.00000 0.00000 0.00000 0.05408 0.00000
|
|
219 21G-3 0.00000 0.00000 0.00000 0.09050 0.00000
|
|
220 21G+4 -0.17554 -0.27825 -0.02909 0.00000 -0.05222
|
|
221 21G-4 0.03226 -0.01904 0.16218 0.00000 -0.04004
|
|
222 22G 0 0.00957 0.02621 -0.00253 0.00000 -0.00868
|
|
223 22G+1 0.00000 0.00000 0.00000 -0.00967 0.00000
|
|
224 22G-1 0.00000 0.00000 0.00000 -0.00127 0.00000
|
|
225 22G+2 0.01799 0.03617 0.00059 0.00000 -0.00009
|
|
226 22G-2 -0.01305 0.00620 -0.01190 0.00000 -0.01664
|
|
227 22G+3 0.00000 0.00000 0.00000 -0.01018 0.00000
|
|
228 22G-3 0.00000 0.00000 0.00000 -0.01874 0.00000
|
|
229 22G+4 0.03305 0.03821 -0.00025 0.00000 0.01145
|
|
230 22G-4 -0.00924 0.00780 -0.02380 0.00000 0.00816
|
|
231 23H 0 0.00000 0.00000 0.00000 -0.00877 0.00000
|
|
232 23H+1 -0.00377 0.00099 -0.00499 0.00000 -0.00211
|
|
233 23H-1 -0.00656 -0.02689 -0.00076 0.00000 0.00749
|
|
234 23H+2 0.00000 0.00000 0.00000 -0.01446 0.00000
|
|
235 23H-2 0.00000 0.00000 0.00000 0.00395 0.00000
|
|
236 23H+3 -0.00862 0.00184 -0.01573 0.00000 -0.00024
|
|
237 23H-3 -0.01008 -0.02573 -0.00145 0.00000 0.00413
|
|
238 23H+4 0.00000 0.00000 0.00000 -0.01520 0.00000
|
|
239 23H-4 0.00000 0.00000 0.00000 0.00159 0.00000
|
|
240 23H+5 -0.00534 -0.00108 -0.03677 0.00000 0.01643
|
|
241 23H-5 -0.01586 -0.02731 -0.00008 0.00000 0.01166
|
|
56 57 58 59 60
|
|
V V V V V
|
|
Eigenvalues -- 1.82215 1.85364 1.91721 1.93115 2.01927
|
|
1 1 O 1S 0.00000 -0.01846 0.00000 -0.04052 0.00015
|
|
2 2S 0.00000 0.03680 0.00000 0.12552 -0.03763
|
|
3 3S 0.00000 0.06030 0.00000 0.23553 -0.15564
|
|
4 4S 0.00000 -1.72581 0.00000 -0.52448 -0.50416
|
|
5 5S 0.00000 10.68258 0.00000 -3.62199 10.33584
|
|
6 6S 0.00000 18.24062 0.00000 5.35045 8.04036
|
|
7 7PX 0.00000 0.07870 0.00000 0.00439 -0.00108
|
|
8 7PY 0.00000 0.02793 0.00000 -0.02492 -0.05522
|
|
9 7PZ -0.06960 0.00000 -0.07702 0.00000 0.00000
|
|
10 8PX 0.00000 0.41517 0.00000 -0.09967 0.34282
|
|
11 8PY 0.00000 -0.05216 0.00000 0.01116 -0.07582
|
|
12 8PZ -0.01506 0.00000 0.04817 0.00000 0.00000
|
|
13 9PX 0.00000 -1.58762 0.00000 1.71537 -2.99694
|
|
14 9PY 0.00000 0.63950 0.00000 -0.45603 0.18777
|
|
15 9PZ -0.60784 0.00000 -0.89527 0.00000 0.00000
|
|
16 10PX 0.00000 -14.94376 0.00000 -1.72784 -4.96581
|
|
17 10PY 0.00000 2.61499 0.00000 -3.29653 -0.19324
|
|
18 10PZ 3.33642 0.00000 0.38836 0.00000 0.00000
|
|
19 11PX 0.00000 -2.30200 0.00000 0.08578 -1.42785
|
|
20 11PY 0.00000 -0.29893 0.00000 -1.41891 0.28692
|
|
21 11PZ 0.16642 0.00000 -0.59579 0.00000 0.00000
|
|
22 12D 0 0.00000 -0.00766 0.00000 -0.01033 -0.00140
|
|
23 12D+1 -0.00850 0.00000 0.00975 0.00000 0.00000
|
|
24 12D-1 0.00943 0.00000 0.00031 0.00000 0.00000
|
|
25 12D+2 0.00000 0.01404 0.00000 0.00841 -0.00425
|
|
26 12D-2 0.00000 -0.00218 0.00000 0.00264 0.00295
|
|
27 13D 0 0.00000 0.05930 0.00000 0.05004 0.02117
|
|
28 13D+1 0.06349 0.00000 -0.04589 0.00000 0.00000
|
|
29 13D-1 -0.07159 0.00000 -0.00600 0.00000 0.00000
|
|
30 13D+2 0.00000 -0.13892 0.00000 -0.05133 0.01459
|
|
31 13D-2 0.00000 0.04160 0.00000 -0.01684 -0.01573
|
|
32 14D 0 0.00000 -0.88023 0.00000 0.10655 -0.70234
|
|
33 14D+1 -0.33609 0.00000 0.25763 0.00000 0.00000
|
|
34 14D-1 0.26841 0.00000 0.01175 0.00000 0.00000
|
|
35 14D+2 0.00000 1.51601 0.00000 -0.21010 0.99507
|
|
36 14D-2 0.00000 -0.54232 0.00000 0.38305 -0.38927
|
|
37 15D 0 0.00000 -2.61589 0.00000 -1.21538 -0.16339
|
|
38 15D+1 -0.68635 0.00000 0.65953 0.00000 0.00000
|
|
39 15D-1 -1.84361 0.00000 -0.77372 0.00000 0.00000
|
|
40 15D+2 0.00000 3.42364 0.00000 0.92534 0.76049
|
|
41 15D-2 0.00000 -0.90879 0.00000 -0.16380 0.50144
|
|
42 16F 0 0.00412 0.00000 0.00862 0.00000 0.00000
|
|
43 16F+1 0.00000 -0.01713 0.00000 0.00070 -0.00532
|
|
44 16F-1 0.00000 0.00196 0.00000 0.00944 0.01245
|
|
45 16F+2 -0.00504 0.00000 -0.00734 0.00000 0.00000
|
|
46 16F-2 0.00303 0.00000 0.00173 0.00000 0.00000
|
|
47 16F+3 0.00000 0.01705 0.00000 -0.00297 0.00966
|
|
48 16F-3 0.00000 -0.01205 0.00000 0.00712 -0.00682
|
|
49 17F 0 -0.01457 0.00000 -0.02704 0.00000 0.00000
|
|
50 17F+1 0.00000 0.13618 0.00000 -0.03996 0.09830
|
|
51 17F-1 0.00000 -0.02334 0.00000 -0.03021 -0.06538
|
|
52 17F+2 0.03851 0.00000 0.03520 0.00000 0.00000
|
|
53 17F-2 -0.02314 0.00000 -0.00290 0.00000 0.00000
|
|
54 17F+3 0.00000 -0.15297 0.00000 0.05490 -0.12432
|
|
55 17F-3 0.00000 0.09535 0.00000 -0.06761 0.09201
|
|
56 18F 0 -0.30054 0.00000 0.21499 0.00000 0.00000
|
|
57 18F+1 0.00000 0.61875 0.00000 0.29368 0.07379
|
|
58 18F-1 0.00000 -0.09955 0.00000 0.27219 0.26158
|
|
59 18F+2 0.19817 0.00000 -0.31776 0.00000 0.00000
|
|
60 18F-2 -0.02908 0.00000 0.08090 0.00000 0.00000
|
|
61 18F+3 0.00000 -0.71898 0.00000 -0.61928 -0.06738
|
|
62 18F-3 0.00000 0.32977 0.00000 0.22184 -0.05692
|
|
63 19G 0 0.00000 0.00022 0.00000 -0.00550 0.00817
|
|
64 19G+1 -0.00359 0.00000 -0.00138 0.00000 0.00000
|
|
65 19G-1 -0.00644 0.00000 -0.00149 0.00000 0.00000
|
|
66 19G+2 0.00000 -0.00383 0.00000 0.00730 -0.00899
|
|
67 19G-2 0.00000 0.00194 0.00000 -0.00358 0.00505
|
|
68 19G+3 0.00408 0.00000 0.00047 0.00000 0.00000
|
|
69 19G-3 -0.00143 0.00000 -0.00322 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00030 0.00000 -0.00936 0.00887
|
|
71 19G-4 0.00000 -0.00374 0.00000 0.00572 -0.00969
|
|
72 20G 0 0.00000 0.06024 0.00000 0.03500 -0.01047
|
|
73 20G+1 0.05622 0.00000 0.00934 0.00000 0.00000
|
|
74 20G-1 0.02739 0.00000 0.00920 0.00000 0.00000
|
|
75 20G+2 0.00000 -0.06729 0.00000 -0.04408 0.00905
|
|
76 20G-2 0.00000 0.01987 0.00000 0.01365 -0.00669
|
|
77 20G+3 -0.05049 0.00000 -0.00463 0.00000 0.00000
|
|
78 20G-3 0.02881 0.00000 0.01739 0.00000 0.00000
|
|
79 20G+4 0.00000 0.09694 0.00000 0.07813 -0.00867
|
|
80 20G-4 0.00000 -0.05680 0.00000 -0.02028 0.00381
|
|
81 21H 0 0.00526 0.00000 0.00284 0.00000 0.00000
|
|
82 21H+1 0.00000 -0.00545 0.00000 -0.00458 0.00083
|
|
83 21H-1 0.00000 -0.00038 0.00000 0.00066 0.00116
|
|
84 21H+2 -0.00459 0.00000 -0.00353 0.00000 0.00000
|
|
85 21H-2 0.00223 0.00000 0.00110 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00651 0.00000 0.00507 -0.00212
|
|
87 21H-3 0.00000 -0.00259 0.00000 -0.00238 -0.00079
|
|
88 21H+4 0.00385 0.00000 0.00253 0.00000 0.00000
|
|
89 21H-4 -0.00385 0.00000 -0.00110 0.00000 0.00000
|
|
90 21H+5 0.00000 -0.00925 0.00000 -0.00432 0.00386
|
|
91 21H-5 0.00000 0.00483 0.00000 0.00630 0.00077
|
|
92 2 H 1S 0.00000 0.00588 0.00000 0.03641 -0.02713
|
|
93 2S 0.00000 0.79347 0.00000 -0.76728 1.26267
|
|
94 3S 0.00000 -16.11395 0.00000 -0.82339 -7.06628
|
|
95 4S 0.00000 -15.50198 0.00000 1.85220 -9.51762
|
|
96 5S 0.00000 0.35833 0.00000 0.11269 -0.13929
|
|
97 6PX 0.00000 0.00521 0.00000 0.01059 0.00606
|
|
98 6PY 0.00000 -0.01637 0.00000 -0.00391 -0.00292
|
|
99 6PZ 0.00151 0.00000 -0.03081 0.00000 0.00000
|
|
100 7PX 0.00000 0.11498 0.00000 -0.24418 0.23301
|
|
101 7PY 0.00000 0.02006 0.00000 0.03103 -0.06060
|
|
102 7PZ 0.03446 0.00000 0.11420 0.00000 0.00000
|
|
103 8PX 0.00000 -6.40605 0.00000 0.72553 -3.60536
|
|
104 8PY 0.00000 1.38132 0.00000 0.14951 0.87193
|
|
105 8PZ -0.53503 0.00000 -0.48483 0.00000 0.00000
|
|
106 9PX 0.00000 -7.90452 0.00000 2.73340 -6.34675
|
|
107 9PY 0.00000 2.79469 0.00000 0.86396 2.54359
|
|
108 9PZ -1.05321 0.00000 1.85085 0.00000 0.00000
|
|
109 10D 0 0.00000 -0.00813 0.00000 0.00392 -0.02030
|
|
110 10D+1 0.01045 0.00000 0.03370 0.00000 0.00000
|
|
111 10D-1 0.03965 0.00000 -0.03112 0.00000 0.00000
|
|
112 10D+2 0.00000 0.03631 0.00000 -0.00649 0.04085
|
|
113 10D-2 0.00000 -0.02969 0.00000 0.02252 0.01184
|
|
114 11D 0 0.00000 0.35423 0.00000 -0.01207 0.24989
|
|
115 11D+1 -0.10961 0.00000 -0.17594 0.00000 0.00000
|
|
116 11D-1 -0.17500 0.00000 0.14602 0.00000 0.00000
|
|
117 11D+2 0.00000 -0.65552 0.00000 0.02504 -0.43852
|
|
118 11D-2 0.00000 0.39655 0.00000 -0.07689 0.04102
|
|
119 12D 0 0.00000 1.29985 0.00000 -1.26757 1.72731
|
|
120 12D+1 -0.82558 0.00000 1.40893 0.00000 0.00000
|
|
121 12D-1 1.12482 0.00000 -0.75149 0.00000 0.00000
|
|
122 12D+2 0.00000 -1.36801 0.00000 2.31449 -2.26328
|
|
123 12D-2 0.00000 0.96142 0.00000 0.29454 2.25909
|
|
124 13F 0 -0.00225 0.00000 0.00636 0.00000 0.00000
|
|
125 13F+1 0.00000 0.04081 0.00000 0.00861 0.01377
|
|
126 13F-1 0.00000 -0.00732 0.00000 -0.00198 -0.00637
|
|
127 13F+2 -0.00626 0.00000 -0.01700 0.00000 0.00000
|
|
128 13F-2 -0.00293 0.00000 0.00574 0.00000 0.00000
|
|
129 13F+3 0.00000 -0.04508 0.00000 -0.00937 -0.02067
|
|
130 13F-3 0.00000 0.03299 0.00000 0.00334 0.00313
|
|
131 14F 0 0.15792 0.00000 -0.06961 0.00000 0.00000
|
|
132 14F+1 0.00000 0.19130 0.00000 -0.29179 0.37051
|
|
133 14F-1 0.00000 -0.07770 0.00000 0.02272 -0.07687
|
|
134 14F+2 -0.11840 0.00000 0.13345 0.00000 0.00000
|
|
135 14F-2 0.11782 0.00000 -0.05829 0.00000 0.00000
|
|
136 14F+3 0.00000 -0.13129 0.00000 0.37620 -0.33687
|
|
137 14F-3 0.00000 0.23469 0.00000 -0.08467 0.37268
|
|
138 15G 0 0.00000 -0.01007 0.00000 0.01208 -0.01654
|
|
139 15G+1 0.01455 0.00000 -0.00490 0.00000 0.00000
|
|
140 15G-1 -0.00494 0.00000 0.00206 0.00000 0.00000
|
|
141 15G+2 0.00000 0.01207 0.00000 -0.01874 0.02199
|
|
142 15G-2 0.00000 -0.00862 0.00000 0.00230 -0.01331
|
|
143 15G+3 -0.00742 0.00000 0.00243 0.00000 0.00000
|
|
144 15G-3 0.01066 0.00000 -0.00399 0.00000 0.00000
|
|
145 15G+4 0.00000 -0.00669 0.00000 0.02376 -0.01821
|
|
146 15G-4 0.00000 0.01919 0.00000 -0.01010 0.02817
|
|
147 3 Cl 1S 0.00000 -0.00175 0.00000 0.01276 0.01626
|
|
148 2S 0.00000 0.00245 0.00000 -0.06095 -0.04515
|
|
149 3S 0.00000 -0.01141 0.00000 -0.05417 0.02746
|
|
150 4S 0.00000 -0.02113 0.00000 -0.87567 -0.48129
|
|
151 5S 0.00000 0.13074 0.00000 2.90764 1.61839
|
|
152 6S 0.00000 -0.71670 0.00000 -2.69188 -1.65372
|
|
153 7S 0.00000 0.02922 0.00000 -2.99936 0.41651
|
|
154 8PX 0.00000 -0.00406 0.00000 -0.00496 0.00313
|
|
155 8PY 0.00000 0.01011 0.00000 -0.01540 -0.01671
|
|
156 8PZ -0.00839 0.00000 -0.00948 0.00000 0.00000
|
|
157 9PX 0.00000 0.01371 0.00000 0.00783 -0.01054
|
|
158 9PY 0.00000 -0.01990 0.00000 0.04116 0.04470
|
|
159 9PZ 0.01222 0.00000 0.01899 0.00000 0.00000
|
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160 10PX 0.00000 0.02639 0.00000 -0.03775 -0.01978
|
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161 10PY 0.00000 0.04477 0.00000 -0.02532 0.00186
|
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162 10PZ -0.07845 0.00000 -0.04478 0.00000 0.00000
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163 11PX 0.00000 -0.03262 0.00000 0.27382 -0.00069
|
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164 11PY 0.00000 -0.32933 0.00000 0.94799 0.52795
|
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165 11PZ 0.61904 0.00000 0.45064 0.00000 0.00000
|
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166 12PX 0.00000 0.22807 0.00000 -0.35917 -0.06486
|
|
167 12PY 0.00000 0.33072 0.00000 -3.81547 -1.00388
|
|
168 12PZ -1.52449 0.00000 -0.84289 0.00000 0.00000
|
|
169 13PX 0.00000 -0.11880 0.00000 -0.14257 0.02879
|
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170 13PY 0.00000 -0.00213 0.00000 -0.74365 0.15194
|
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171 13PZ 0.03747 0.00000 0.05914 0.00000 0.00000
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172 14D 0 0.00000 -0.63848 0.00000 1.07537 0.35049
|
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173 14D+1 -0.34769 0.00000 0.30943 0.00000 0.00000
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|
174 14D-1 -1.54177 0.00000 -0.99548 0.00000 0.00000
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175 14D+2 0.00000 -0.29344 0.00000 2.10103 0.78259
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176 14D-2 0.00000 0.02938 0.00000 -0.64506 0.12692
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177 15D 0 0.00000 0.38014 0.00000 -0.06577 -0.15532
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178 15D+1 0.26161 0.00000 -0.20005 0.00000 0.00000
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179 15D-1 0.22649 0.00000 0.32209 0.00000 0.00000
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180 15D+2 0.00000 0.05568 0.00000 -0.32782 -0.23923
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181 15D-2 0.00000 0.23982 0.00000 0.29321 -0.10535
|
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182 16D 0 0.00000 -0.00562 0.00000 -0.02551 0.01193
|
|
183 16D+1 -0.00978 0.00000 0.00430 0.00000 0.00000
|
|
184 16D-1 -0.03845 0.00000 -0.03155 0.00000 0.00000
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185 16D+2 0.00000 -0.02650 0.00000 -0.02531 -0.00261
|
|
186 16D-2 0.00000 0.02761 0.00000 -0.01908 -0.00936
|
|
187 17D 0 0.00000 0.04287 0.00000 -0.00365 -0.01410
|
|
188 17D+1 0.02919 0.00000 -0.02160 0.00000 0.00000
|
|
189 17D-1 0.00539 0.00000 0.02425 0.00000 0.00000
|
|
190 17D+2 0.00000 0.00204 0.00000 -0.02783 -0.02162
|
|
191 17D-2 0.00000 0.03691 0.00000 0.02479 -0.01586
|
|
192 18F 0 0.66840 0.00000 0.59075 0.00000 0.00000
|
|
193 18F+1 0.00000 0.00356 0.00000 0.21103 -0.14090
|
|
194 18F-1 0.00000 -0.31140 0.00000 0.60720 0.44806
|
|
195 18F+2 1.15317 0.00000 0.61422 0.00000 0.00000
|
|
196 18F-2 -0.38588 0.00000 0.30669 0.00000 0.00000
|
|
197 18F+3 0.00000 -0.49252 0.00000 0.34974 -0.11717
|
|
198 18F-3 0.00000 -0.24470 0.00000 0.90217 0.44224
|
|
199 19F 0 -0.10958 0.00000 -0.12357 0.00000 0.00000
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|
200 19F+1 0.00000 0.00335 0.00000 -0.05596 0.00896
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|
201 19F-1 0.00000 0.05856 0.00000 -0.03086 -0.10460
|
|
202 19F+2 -0.21479 0.00000 -0.11706 0.00000 0.00000
|
|
203 19F-2 0.11820 0.00000 -0.07636 0.00000 0.00000
|
|
204 19F+3 0.00000 0.12775 0.00000 -0.07062 -0.01835
|
|
205 19F-3 0.00000 0.07805 0.00000 -0.13968 -0.02693
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|
206 20F 0 0.01557 0.00000 0.03123 0.00000 0.00000
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|
207 20F+1 0.00000 0.00443 0.00000 0.01377 -0.01150
|
|
208 20F-1 0.00000 -0.01929 0.00000 0.00468 0.03212
|
|
209 20F+2 0.04789 0.00000 0.02756 0.00000 0.00000
|
|
210 20F-2 -0.04196 0.00000 0.02609 0.00000 0.00000
|
|
211 20F+3 0.00000 -0.02475 0.00000 0.01268 -0.00346
|
|
212 20F-3 0.00000 -0.01304 0.00000 0.03198 0.00523
|
|
213 21G 0 0.00000 -0.00681 0.00000 0.01394 0.10583
|
|
214 21G+1 -0.05926 0.00000 0.02107 0.00000 0.00000
|
|
215 21G-1 0.15321 0.00000 0.02007 0.00000 0.00000
|
|
216 21G+2 0.00000 -0.01177 0.00000 0.00290 0.05539
|
|
217 21G-2 0.00000 -0.05066 0.00000 0.01119 0.11841
|
|
218 21G+3 -0.10193 0.00000 0.06456 0.00000 0.00000
|
|
219 21G-3 0.03272 0.00000 0.02836 0.00000 0.00000
|
|
220 21G+4 0.00000 -0.00551 0.00000 0.02582 -0.06268
|
|
221 21G-4 0.00000 -0.00363 0.00000 0.07687 -0.05782
|
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222 22G 0 0.00000 -0.00403 0.00000 -0.00891 -0.01894
|
|
223 22G+1 0.00978 0.00000 -0.00184 0.00000 0.00000
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224 22G-1 -0.02734 0.00000 -0.00626 0.00000 0.00000
|
|
225 22G+2 0.00000 -0.00374 0.00000 -0.00579 -0.01010
|
|
226 22G-2 0.00000 0.00918 0.00000 -0.00422 -0.02403
|
|
227 22G+3 0.01662 0.00000 -0.00916 0.00000 0.00000
|
|
228 22G-3 -0.00568 0.00000 -0.00486 0.00000 0.00000
|
|
229 22G+4 0.00000 -0.00367 0.00000 -0.00594 0.00940
|
|
230 22G-4 0.00000 0.00136 0.00000 -0.01175 0.00700
|
|
231 23H 0 -0.01803 0.00000 -0.01245 0.00000 0.00000
|
|
232 23H+1 0.00000 0.00266 0.00000 -0.00390 -0.00161
|
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233 23H-1 0.00000 -0.00128 0.00000 -0.01022 -0.00453
|
|
234 23H+2 -0.02308 0.00000 -0.01529 0.00000 0.00000
|
|
235 23H-2 -0.00255 0.00000 -0.00204 0.00000 0.00000
|
|
236 23H+3 0.00000 0.00732 0.00000 -0.00880 -0.00151
|
|
237 23H-3 0.00000 0.00006 0.00000 -0.01320 -0.00781
|
|
238 23H+4 -0.01647 0.00000 -0.01148 0.00000 0.00000
|
|
239 23H-4 -0.00273 0.00000 -0.00036 0.00000 0.00000
|
|
240 23H+5 0.00000 0.00897 0.00000 -0.01651 0.01021
|
|
241 23H-5 0.00000 0.00522 0.00000 -0.01042 -0.00906
|
|
61 62 63 64 65
|
|
V V V V V
|
|
Eigenvalues -- 2.19219 2.23263 2.29237 2.40445 2.47845
|
|
1 1 O 1S 0.00000 0.01250 -0.00527 -0.04698 0.00000
|
|
2 2S 0.00000 -0.03479 0.01591 0.06271 0.00000
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|
3 3S 0.00000 -0.07327 0.01521 -0.09601 0.00000
|
|
4 4S 0.00000 0.63521 0.42533 0.50587 0.00000
|
|
5 5S 0.00000 -2.09754 -3.54894 -1.03879 0.00000
|
|
6 6S 0.00000 0.51808 -3.83909 10.20445 0.00000
|
|
7 7PX 0.00000 -0.02201 -0.00321 0.00316 0.00000
|
|
8 7PY 0.00000 0.01001 0.02873 0.07559 0.00000
|
|
9 7PZ 0.03313 0.00000 0.00000 0.00000 0.02168
|
|
10 8PX 0.00000 -0.08085 -0.09746 0.08785 0.00000
|
|
11 8PY 0.00000 0.02611 -0.02252 -0.12094 0.00000
|
|
12 8PZ -0.00581 0.00000 0.00000 0.00000 0.05615
|
|
13 9PX 0.00000 -0.14976 0.64658 -0.28731 0.00000
|
|
14 9PY 0.00000 0.01892 0.33825 1.59718 0.00000
|
|
15 9PZ 0.31859 0.00000 0.00000 0.00000 0.06166
|
|
16 10PX 0.00000 3.93374 5.02175 0.61687 0.00000
|
|
17 10PY 0.00000 -2.79134 0.77738 -7.71362 0.00000
|
|
18 10PZ 2.68163 0.00000 0.00000 0.00000 -0.42949
|
|
19 11PX 0.00000 0.21723 1.41792 -0.23803 0.00000
|
|
20 11PY 0.00000 -0.64171 -0.44903 -1.71186 0.00000
|
|
21 11PZ 0.02571 0.00000 0.00000 0.00000 0.02553
|
|
22 12D 0 0.00000 0.00850 -0.00533 -0.00961 0.00000
|
|
23 12D+1 0.00540 0.00000 0.00000 0.00000 0.00488
|
|
24 12D-1 -0.00139 0.00000 0.00000 0.00000 0.02557
|
|
25 12D+2 0.00000 0.00363 -0.00004 0.00658 0.00000
|
|
26 12D-2 0.00000 0.00694 0.00442 -0.00516 0.00000
|
|
27 13D 0 0.00000 -0.05539 0.00562 0.02928 0.00000
|
|
28 13D+1 0.02770 0.00000 0.00000 0.00000 -0.01687
|
|
29 13D-1 -0.00295 0.00000 0.00000 0.00000 -0.05572
|
|
30 13D+2 0.00000 -0.01593 0.04513 -0.02330 0.00000
|
|
31 13D-2 0.00000 -0.09292 0.01524 0.01151 0.00000
|
|
32 14D 0 0.00000 0.29681 0.16442 -0.12165 0.00000
|
|
33 14D+1 -0.11899 0.00000 0.00000 0.00000 0.07862
|
|
34 14D-1 0.01147 0.00000 0.00000 0.00000 0.45796
|
|
35 14D+2 0.00000 0.01931 -0.41738 0.37466 0.00000
|
|
36 14D-2 0.00000 0.46605 0.04839 -0.08960 0.00000
|
|
37 15D 0 0.00000 0.14811 0.25361 -1.44040 0.00000
|
|
38 15D+1 -2.29238 0.00000 0.00000 0.00000 0.06736
|
|
39 15D-1 0.72636 0.00000 0.00000 0.00000 -0.07027
|
|
40 15D+2 0.00000 -1.91758 -2.67068 -3.21478 0.00000
|
|
41 15D-2 0.00000 0.08726 -2.59156 0.27961 0.00000
|
|
42 16F 0 0.01282 0.00000 0.00000 0.00000 0.01942
|
|
43 16F+1 0.00000 0.00294 0.01166 0.00929 0.00000
|
|
44 16F-1 0.00000 -0.00224 0.01591 -0.00752 0.00000
|
|
45 16F+2 -0.00909 0.00000 0.00000 0.00000 0.00818
|
|
46 16F-2 0.00110 0.00000 0.00000 0.00000 -0.01609
|
|
47 16F+3 0.00000 -0.00214 -0.00636 0.00226 0.00000
|
|
48 16F-3 0.00000 0.00183 -0.00252 0.01325 0.00000
|
|
49 17F 0 -0.04989 0.00000 0.00000 0.00000 -0.07646
|
|
50 17F+1 0.00000 -0.02044 -0.06765 -0.03176 0.00000
|
|
51 17F-1 0.00000 0.01179 -0.06336 0.00921 0.00000
|
|
52 17F+2 0.03027 0.00000 0.00000 0.00000 -0.02221
|
|
53 17F-2 -0.00226 0.00000 0.00000 0.00000 0.06196
|
|
54 17F+3 0.00000 0.00470 0.05479 -0.02656 0.00000
|
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55 17F-3 0.00000 -0.02892 -0.02208 -0.08074 0.00000
|
|
56 18F 0 -0.13232 0.00000 0.00000 0.00000 0.44239
|
|
57 18F+1 0.00000 -0.20689 -0.00841 0.32671 0.00000
|
|
58 18F-1 0.00000 0.11514 0.24525 0.08453 0.00000
|
|
59 18F+2 0.27919 0.00000 0.00000 0.00000 0.21017
|
|
60 18F-2 -0.20831 0.00000 0.00000 0.00000 -0.35501
|
|
61 18F+3 0.00000 -0.03984 0.54661 -0.09375 0.00000
|
|
62 18F-3 0.00000 -0.65701 0.53010 0.55141 0.00000
|
|
63 19G 0 0.00000 -0.00220 -0.00165 -0.00717 0.00000
|
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64 19G+1 -0.00673 0.00000 0.00000 0.00000 -0.00022
|
|
65 19G-1 0.00299 0.00000 0.00000 0.00000 -0.00503
|
|
66 19G+2 0.00000 -0.00115 -0.00217 -0.00997 0.00000
|
|
67 19G-2 0.00000 -0.00076 -0.00651 0.00190 0.00000
|
|
68 19G+3 0.00404 0.00000 0.00000 0.00000 -0.00067
|
|
69 19G-3 -0.00342 0.00000 0.00000 0.00000 -0.00224
|
|
70 19G+4 0.00000 0.00108 0.00111 -0.00907 0.00000
|
|
71 19G-4 0.00000 -0.00560 0.00670 -0.00035 0.00000
|
|
72 20G 0 0.00000 -0.00518 -0.00223 0.05625 0.00000
|
|
73 20G+1 0.05984 0.00000 0.00000 0.00000 0.00263
|
|
74 20G-1 -0.02150 0.00000 0.00000 0.00000 0.02107
|
|
75 20G+2 0.00000 0.01843 0.04123 0.03418 0.00000
|
|
76 20G-2 0.00000 -0.01800 0.04289 -0.00915 0.00000
|
|
77 20G+3 -0.04168 0.00000 0.00000 0.00000 -0.00504
|
|
78 20G-3 0.03288 0.00000 0.00000 0.00000 0.00602
|
|
79 20G+4 0.00000 0.00266 -0.06627 0.08659 0.00000
|
|
80 20G-4 0.00000 0.08839 -0.05716 0.00031 0.00000
|
|
81 21H 0 -0.00043 0.00000 0.00000 0.00000 0.00236
|
|
82 21H+1 0.00000 0.00266 0.00089 -0.00622 0.00000
|
|
83 21H-1 0.00000 -0.00178 0.00042 -0.00354 0.00000
|
|
84 21H+2 -0.00024 0.00000 0.00000 0.00000 0.00088
|
|
85 21H-2 -0.00033 0.00000 0.00000 0.00000 -0.00070
|
|
86 21H+3 0.00000 -0.00098 -0.00086 0.00569 0.00000
|
|
87 21H-3 0.00000 0.00309 -0.00347 -0.00499 0.00000
|
|
88 21H+4 -0.00018 0.00000 0.00000 0.00000 0.00254
|
|
89 21H-4 0.00034 0.00000 0.00000 0.00000 0.00051
|
|
90 21H+5 0.00000 -0.00340 0.00619 -0.00669 0.00000
|
|
91 21H-5 0.00000 -0.00571 0.00227 -0.00132 0.00000
|
|
92 2 H 1S 0.00000 -0.01076 0.00466 0.01187 0.00000
|
|
93 2S 0.00000 -0.08904 -0.36777 0.24010 0.00000
|
|
94 3S 0.00000 5.59999 4.43340 0.14423 0.00000
|
|
95 4S 0.00000 -2.89086 5.74181 0.08480 0.00000
|
|
96 5S 0.00000 0.23947 -0.02086 -0.10177 0.00000
|
|
97 6PX 0.00000 -0.00852 -0.00765 0.02920 0.00000
|
|
98 6PY 0.00000 -0.02295 -0.06211 0.00125 0.00000
|
|
99 6PZ -0.06765 0.00000 0.00000 0.00000 0.00245
|
|
100 7PX 0.00000 0.04101 -0.02684 -0.16319 0.00000
|
|
101 7PY 0.00000 0.08136 0.35783 -0.01759 0.00000
|
|
102 7PZ 0.34424 0.00000 0.00000 0.00000 -0.00779
|
|
103 8PX 0.00000 1.66812 1.37876 0.38888 0.00000
|
|
104 8PY 0.00000 -0.59605 -2.91539 0.14791 0.00000
|
|
105 8PZ -2.25605 0.00000 0.00000 0.00000 0.13501
|
|
106 9PX 0.00000 -0.72624 2.37062 -0.18123 0.00000
|
|
107 9PY 0.00000 2.82219 -2.62057 -0.15961 0.00000
|
|
108 9PZ -1.55481 0.00000 0.00000 0.00000 0.04652
|
|
109 10D 0 0.00000 0.04980 0.02014 0.00456 0.00000
|
|
110 10D+1 -0.04706 0.00000 0.00000 0.00000 0.00205
|
|
111 10D-1 -0.00046 0.00000 0.00000 0.00000 -0.01687
|
|
112 10D+2 0.00000 0.02685 -0.01234 -0.02141 0.00000
|
|
113 10D-2 0.00000 -0.00338 -0.01535 -0.00786 0.00000
|
|
114 11D 0 0.00000 -0.32987 -0.16574 0.00757 0.00000
|
|
115 11D+1 0.18423 0.00000 0.00000 0.00000 -0.01080
|
|
116 11D-1 0.00967 0.00000 0.00000 0.00000 0.07542
|
|
117 11D+2 0.00000 0.01264 0.14405 0.04534 0.00000
|
|
118 11D-2 0.00000 -0.00654 -0.03696 0.08930 0.00000
|
|
119 12D 0 0.00000 1.23012 -0.26013 0.25453 0.00000
|
|
120 12D+1 -2.50084 0.00000 0.00000 0.00000 0.10426
|
|
121 12D-1 0.31613 0.00000 0.00000 0.00000 -0.24878
|
|
122 12D+2 0.00000 1.12918 -0.33067 -0.34368 0.00000
|
|
123 12D-2 0.00000 1.09075 -2.67929 -0.07677 0.00000
|
|
124 13F 0 0.00249 0.00000 0.00000 0.00000 -0.01300
|
|
125 13F+1 0.00000 -0.01534 -0.00902 0.00304 0.00000
|
|
126 13F-1 0.00000 0.00961 0.00022 0.00801 0.00000
|
|
127 13F+2 -0.00904 0.00000 0.00000 0.00000 -0.01499
|
|
128 13F-2 0.00264 0.00000 0.00000 0.00000 -0.00857
|
|
129 13F+3 0.00000 0.00298 0.00417 -0.00521 0.00000
|
|
130 13F-3 0.00000 -0.01391 -0.01855 0.01505 0.00000
|
|
131 14F 0 0.14219 0.00000 0.00000 0.00000 0.07513
|
|
132 14F+1 0.00000 0.05399 -0.06748 0.02165 0.00000
|
|
133 14F-1 0.00000 -0.10321 0.10986 -0.08285 0.00000
|
|
134 14F+2 -0.13299 0.00000 0.00000 0.00000 0.07750
|
|
135 14F-2 0.06461 0.00000 0.00000 0.00000 0.04460
|
|
136 14F+3 0.00000 0.17440 -0.08291 0.03899 0.00000
|
|
137 14F-3 0.00000 0.22155 -0.23627 0.00700 0.00000
|
|
138 15G 0 0.00000 -0.00470 0.00411 -0.00166 0.00000
|
|
139 15G+1 0.01790 0.00000 0.00000 0.00000 -0.00039
|
|
140 15G-1 -0.00391 0.00000 0.00000 0.00000 -0.00059
|
|
141 15G+2 0.00000 -0.00140 -0.00114 0.00039 0.00000
|
|
142 15G-2 0.00000 -0.00872 0.01033 -0.00386 0.00000
|
|
143 15G+3 -0.01324 0.00000 0.00000 0.00000 -0.00196
|
|
144 15G-3 0.00895 0.00000 0.00000 0.00000 -0.00064
|
|
145 15G+4 0.00000 0.01676 -0.01343 0.00293 0.00000
|
|
146 15G-4 0.00000 0.00957 -0.02026 0.00617 0.00000
|
|
147 3 Cl 1S 0.00000 -0.00340 0.00406 0.01792 0.00000
|
|
148 2S 0.00000 0.01045 -0.01107 -0.09310 0.00000
|
|
149 3S 0.00000 -0.00559 0.00541 -0.10502 0.00000
|
|
150 4S 0.00000 0.08066 -0.16179 -1.58854 0.00000
|
|
151 5S 0.00000 0.10274 0.81265 6.22528 0.00000
|
|
152 6S 0.00000 -1.56501 -0.80213 -7.62600 0.00000
|
|
153 7S 0.00000 0.85387 -1.52961 -5.03204 0.00000
|
|
154 8PX 0.00000 -0.01256 0.00162 0.00300 0.00000
|
|
155 8PY 0.00000 0.01394 -0.00484 0.00022 0.00000
|
|
156 8PZ 0.00134 0.00000 0.00000 0.00000 -0.00773
|
|
157 9PX 0.00000 0.01444 -0.00079 -0.01014 0.00000
|
|
158 9PY 0.00000 -0.02492 0.01952 0.01537 0.00000
|
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159 9PZ -0.00395 0.00000 0.00000 0.00000 0.03119
|
|
160 10PX 0.00000 -0.14853 0.02036 -0.01571 0.00000
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161 10PY 0.00000 0.10251 0.05269 0.07206 0.00000
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162 10PZ -0.00279 0.00000 0.00000 0.00000 0.08601
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163 11PX 0.00000 1.02461 -0.02319 -0.05400 0.00000
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164 11PY 0.00000 -0.80571 0.15960 0.87622 0.00000
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165 11PZ -0.04093 0.00000 0.00000 0.00000 -0.08855
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166 12PX 0.00000 -2.09697 -0.46476 0.14242 0.00000
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167 12PY 0.00000 0.12547 -1.73826 -8.54181 0.00000
|
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168 12PZ 0.10331 0.00000 0.00000 0.00000 0.22242
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169 13PX 0.00000 -0.27920 -0.04237 0.05243 0.00000
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170 13PY 0.00000 0.31948 -0.34366 -0.87030 0.00000
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171 13PZ 0.03185 0.00000 0.00000 0.00000 -0.06752
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172 14D 0 0.00000 -0.51118 0.74319 2.02131 0.00000
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173 14D+1 0.12483 0.00000 0.00000 0.00000 -0.03033
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174 14D-1 0.15408 0.00000 0.00000 0.00000 0.09605
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175 14D+2 0.00000 0.05473 0.66260 3.67824 0.00000
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176 14D-2 0.00000 -2.35410 -0.47866 0.18369 0.00000
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177 15D 0 0.00000 0.30854 -0.05445 0.32137 0.00000
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178 15D+1 -0.02327 0.00000 0.00000 0.00000 -0.00017
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179 15D-1 -0.04109 0.00000 0.00000 0.00000 0.09593
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180 15D+2 0.00000 0.23087 0.17094 0.50349 0.00000
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181 15D-2 0.00000 0.59187 -0.11657 -0.05716 0.00000
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182 16D 0 0.00000 -0.01824 -0.00107 -0.07608 0.00000
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183 16D+1 -0.00482 0.00000 0.00000 0.00000 -0.02751
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184 16D-1 -0.00641 0.00000 0.00000 0.00000 0.09327
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185 16D+2 0.00000 -0.01292 -0.05637 -0.12308 0.00000
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186 16D-2 0.00000 -0.10375 0.03806 -0.02108 0.00000
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187 17D 0 0.00000 0.02028 -0.00774 0.02763 0.00000
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188 17D+1 -0.00205 0.00000 0.00000 0.00000 -0.00489
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189 17D-1 -0.00485 0.00000 0.00000 0.00000 0.03142
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190 17D+2 0.00000 0.01192 0.00558 0.04540 0.00000
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191 17D-2 0.00000 0.02512 -0.00951 -0.00862 0.00000
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192 18F 0 -0.13580 0.00000 0.00000 0.00000 -0.35852
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193 18F+1 0.00000 0.48767 -0.02986 -0.04453 0.00000
|
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194 18F-1 0.00000 -0.30842 0.45717 0.71048 0.00000
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195 18F+2 0.01915 0.00000 0.00000 0.00000 -0.43982
|
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196 18F-2 0.13625 0.00000 0.00000 0.00000 -0.21694
|
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197 18F+3 0.00000 1.53473 0.28949 0.01492 0.00000
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198 18F-3 0.00000 0.28682 -0.03082 1.15901 0.00000
|
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199 19F 0 -0.00708 0.00000 0.00000 0.00000 0.40813
|
|
200 19F+1 0.00000 -0.15329 0.09186 -0.00510 0.00000
|
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201 19F-1 0.00000 0.10686 -0.07820 0.20806 0.00000
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202 19F+2 -0.02486 0.00000 0.00000 0.00000 0.49493
|
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203 19F-2 0.03024 0.00000 0.00000 0.00000 0.25337
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204 19F+3 0.00000 -0.51051 0.13260 -0.10606 0.00000
|
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205 19F-3 0.00000 -0.01117 0.26742 0.20003 0.00000
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206 20F 0 -0.00483 0.00000 0.00000 0.00000 -0.05184
|
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207 20F+1 0.00000 0.02413 -0.01926 -0.00141 0.00000
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208 20F-1 0.00000 -0.01060 0.02705 -0.04250 0.00000
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209 20F+2 0.00799 0.00000 0.00000 0.00000 -0.06106
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210 20F-2 -0.00600 0.00000 0.00000 0.00000 -0.03936
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211 20F+3 0.00000 0.08117 -0.02904 0.01610 0.00000
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212 20F-3 0.00000 0.01489 -0.04997 -0.04260 0.00000
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213 21G 0 0.00000 0.01264 0.13406 -0.23151 0.00000
|
|
214 21G+1 -0.01008 0.00000 0.00000 0.00000 -0.08876
|
|
215 21G-1 0.12935 0.00000 0.00000 0.00000 0.25116
|
|
216 21G+2 0.00000 0.03849 0.15686 -0.22407 0.00000
|
|
217 21G-2 0.00000 0.01087 0.14923 0.13417 0.00000
|
|
218 21G+3 -0.01575 0.00000 0.00000 0.00000 -0.30876
|
|
219 21G-3 -0.18163 0.00000 0.00000 0.00000 0.11560
|
|
220 21G+4 0.00000 -0.00741 -0.31053 -0.09777 0.00000
|
|
221 21G-4 0.00000 -0.02445 0.08510 -0.11398 0.00000
|
|
222 22G 0 0.00000 -0.00580 -0.02406 0.01952 0.00000
|
|
223 22G+1 0.00086 0.00000 0.00000 0.00000 0.01235
|
|
224 22G-1 -0.02586 0.00000 0.00000 0.00000 -0.03208
|
|
225 22G+2 0.00000 -0.00985 -0.03412 0.00848 0.00000
|
|
226 22G-2 0.00000 -0.01049 -0.02022 -0.02408 0.00000
|
|
227 22G+3 0.00246 0.00000 0.00000 0.00000 0.04583
|
|
228 22G-3 0.03170 0.00000 0.00000 0.00000 -0.01101
|
|
229 22G+4 0.00000 0.00626 0.03371 -0.01754 0.00000
|
|
230 22G-4 0.00000 -0.00969 -0.00780 0.01585 0.00000
|
|
231 23H 0 -0.00132 0.00000 0.00000 0.00000 0.00392
|
|
232 23H+1 0.00000 -0.00708 -0.00127 -0.00027 0.00000
|
|
233 23H-1 0.00000 0.01190 -0.00104 -0.00830 0.00000
|
|
234 23H+2 0.00094 0.00000 0.00000 0.00000 0.00653
|
|
235 23H-2 -0.00477 0.00000 0.00000 0.00000 -0.00013
|
|
236 23H+3 0.00000 -0.01880 -0.00547 -0.00100 0.00000
|
|
237 23H-3 0.00000 0.00728 -0.00412 -0.00945 0.00000
|
|
238 23H+4 0.01050 0.00000 0.00000 0.00000 0.00876
|
|
239 23H-4 -0.00784 0.00000 0.00000 0.00000 -0.00033
|
|
240 23H+5 0.00000 -0.02325 -0.00568 0.00427 0.00000
|
|
241 23H-5 0.00000 0.00159 -0.02334 -0.02092 0.00000
|
|
66 67 68 69 70
|
|
V V V V V
|
|
Eigenvalues -- 2.54413 2.54866 2.61738 2.65600 2.66354
|
|
1 1 O 1S 0.02331 0.00000 0.02423 0.00000 -0.00318
|
|
2 2S -0.05929 0.00000 -0.02957 0.00000 0.00920
|
|
3 3S -0.03552 0.00000 0.07028 0.00000 -0.00165
|
|
4 4S -0.34829 0.00000 -0.51507 0.00000 0.16426
|
|
5 5S -0.34722 0.00000 0.81145 0.00000 -0.46665
|
|
6 6S -2.69256 0.00000 -0.45566 0.00000 0.66278
|
|
7 7PX 0.05427 0.00000 0.03507 0.00000 -0.00747
|
|
8 7PY -0.02200 0.00000 -0.00601 0.00000 0.01341
|
|
9 7PZ 0.00000 0.00285 0.00000 -0.01562 0.00000
|
|
10 8PX 0.16412 0.00000 0.10831 0.00000 -0.04224
|
|
11 8PY -0.05677 0.00000 -0.11252 0.00000 -0.02621
|
|
12 8PZ 0.00000 -0.07789 0.00000 0.02272 0.00000
|
|
13 9PX -0.12001 0.00000 -0.14076 0.00000 -0.06847
|
|
14 9PY 0.05462 0.00000 0.23974 0.00000 0.31642
|
|
15 9PZ 0.00000 0.22762 0.00000 -0.19404 0.00000
|
|
16 10PX 0.42636 0.00000 -0.13609 0.00000 1.68372
|
|
17 10PY 0.11833 0.00000 2.56751 0.00000 -1.04191
|
|
18 10PZ 0.00000 1.07600 0.00000 -0.98045 0.00000
|
|
19 11PX 0.95349 0.00000 0.09465 0.00000 0.19456
|
|
20 11PY -0.31768 0.00000 0.22478 0.00000 -0.35568
|
|
21 11PZ 0.00000 0.19593 0.00000 -0.05935 0.00000
|
|
22 12D 0 -0.00363 0.00000 0.00876 0.00000 0.00637
|
|
23 12D+1 0.00000 0.00457 0.00000 -0.00018 0.00000
|
|
24 12D-1 0.00000 -0.01172 0.00000 -0.00309 0.00000
|
|
25 12D+2 0.01374 0.00000 0.00539 0.00000 -0.00141
|
|
26 12D-2 -0.00941 0.00000 0.00889 0.00000 0.00303
|
|
27 13D 0 0.01614 0.00000 -0.02308 0.00000 -0.02304
|
|
28 13D+1 0.00000 0.01395 0.00000 -0.03078 0.00000
|
|
29 13D-1 0.00000 0.01866 0.00000 0.01456 0.00000
|
|
30 13D+2 -0.02899 0.00000 0.01923 0.00000 0.02496
|
|
31 13D-2 0.02928 0.00000 0.02072 0.00000 -0.00358
|
|
32 14D 0 -0.30802 0.00000 0.04346 0.00000 0.17084
|
|
33 14D+1 0.00000 -0.09228 0.00000 0.15317 0.00000
|
|
34 14D-1 0.00000 -0.18651 0.00000 -0.09143 0.00000
|
|
35 14D+2 0.65477 0.00000 0.17233 0.00000 -0.07465
|
|
36 14D-2 -0.39492 0.00000 -0.19449 0.00000 0.03908
|
|
37 15D 0 0.35348 0.00000 -0.17945 0.00000 -0.02262
|
|
38 15D+1 0.00000 -1.03353 0.00000 0.92430 0.00000
|
|
39 15D-1 0.00000 0.60085 0.00000 -0.14945 0.00000
|
|
40 15D+2 -0.45824 0.00000 -0.34644 0.00000 -1.31810
|
|
41 15D-2 0.26690 0.00000 -1.85530 0.00000 -0.56830
|
|
42 16F 0 0.00000 -0.00340 0.00000 0.00041 0.00000
|
|
43 16F+1 -0.02506 0.00000 0.00160 0.00000 -0.00578
|
|
44 16F-1 0.00485 0.00000 -0.00721 0.00000 -0.00311
|
|
45 16F+2 0.00000 -0.01410 0.00000 -0.00206 0.00000
|
|
46 16F-2 0.00000 -0.02351 0.00000 -0.00302 0.00000
|
|
47 16F+3 0.00907 0.00000 0.00978 0.00000 -0.00163
|
|
48 16F-3 -0.01047 0.00000 -0.01267 0.00000 0.00190
|
|
49 17F 0 0.00000 0.00391 0.00000 0.00156 0.00000
|
|
50 17F+1 0.14856 0.00000 0.00965 0.00000 0.02348
|
|
51 17F-1 -0.03261 0.00000 0.01909 0.00000 0.00905
|
|
52 17F+2 0.00000 0.06153 0.00000 0.00357 0.00000
|
|
53 17F-2 0.00000 0.09610 0.00000 0.01621 0.00000
|
|
54 17F+3 -0.09219 0.00000 -0.04233 0.00000 0.01029
|
|
55 17F-3 0.07292 0.00000 0.08137 0.00000 -0.01631
|
|
56 18F 0 0.00000 -0.46166 0.00000 0.36089 0.00000
|
|
57 18F+1 -0.30642 0.00000 0.15218 0.00000 -0.32897
|
|
58 18F-1 0.07193 0.00000 -0.52279 0.00000 -0.06195
|
|
59 18F+2 0.00000 0.05519 0.00000 -0.47603 0.00000
|
|
60 18F-2 0.00000 -0.89488 0.00000 0.10724 0.00000
|
|
61 18F+3 -0.09060 0.00000 0.80525 0.00000 0.27782
|
|
62 18F-3 0.02618 0.00000 0.63157 0.00000 0.18385
|
|
63 19G 0 0.00360 0.00000 -0.00044 0.00000 -0.00065
|
|
64 19G+1 0.00000 -0.00577 0.00000 0.00471 0.00000
|
|
65 19G-1 0.00000 0.00531 0.00000 0.00022 0.00000
|
|
66 19G+2 -0.00699 0.00000 -0.00315 0.00000 -0.00355
|
|
67 19G-2 0.00326 0.00000 -0.00551 0.00000 -0.00186
|
|
68 19G+3 0.00000 0.00073 0.00000 -0.00409 0.00000
|
|
69 19G-3 0.00000 -0.00413 0.00000 0.00151 0.00000
|
|
70 19G+4 0.00276 0.00000 0.01050 0.00000 0.00123
|
|
71 19G-4 -0.00260 0.00000 0.00271 0.00000 0.00116
|
|
72 20G 0 0.02335 0.00000 0.01581 0.00000 -0.00743
|
|
73 20G+1 0.00000 0.07386 0.00000 -0.06883 0.00000
|
|
74 20G-1 0.00000 -0.03787 0.00000 0.00765 0.00000
|
|
75 20G+2 -0.02084 0.00000 0.00755 0.00000 0.03653
|
|
76 20G-2 0.01110 0.00000 0.07614 0.00000 0.01122
|
|
77 20G+3 0.00000 -0.03743 0.00000 0.05514 0.00000
|
|
78 20G-3 0.00000 0.05748 0.00000 -0.02931 0.00000
|
|
79 20G+4 0.03870 0.00000 -0.12414 0.00000 -0.03301
|
|
80 20G-4 -0.04648 0.00000 -0.11565 0.00000 -0.00793
|
|
81 21H 0 0.00000 0.00600 0.00000 -0.00742 0.00000
|
|
82 21H+1 -0.00690 0.00000 -0.00327 0.00000 0.00401
|
|
83 21H-1 0.00029 0.00000 0.00407 0.00000 -0.00079
|
|
84 21H+2 0.00000 -0.00830 0.00000 0.00869 0.00000
|
|
85 21H-2 0.00000 0.00659 0.00000 -0.00395 0.00000
|
|
86 21H+3 0.00678 0.00000 -0.00333 0.00000 -0.00411
|
|
87 21H-3 -0.00396 0.00000 -0.01175 0.00000 -0.00027
|
|
88 21H+4 0.00000 -0.00052 0.00000 -0.00575 0.00000
|
|
89 21H-4 0.00000 -0.01081 0.00000 0.00549 0.00000
|
|
90 21H+5 -0.00782 0.00000 0.02239 0.00000 0.00607
|
|
91 21H-5 0.00890 0.00000 0.01374 0.00000 -0.00168
|
|
92 2 H 1S 0.03266 0.00000 0.01345 0.00000 -0.01184
|
|
93 2S 0.80805 0.00000 0.27211 0.00000 -0.05632
|
|
94 3S -1.81125 0.00000 -1.25420 0.00000 1.97721
|
|
95 4S 4.96370 0.00000 -0.22134 0.00000 0.17610
|
|
96 5S -0.55111 0.00000 -0.09556 0.00000 0.22570
|
|
97 6PX 0.08351 0.00000 0.02582 0.00000 -0.01799
|
|
98 6PY -0.02036 0.00000 -0.02965 0.00000 -0.00550
|
|
99 6PZ 0.00000 -0.00913 0.00000 0.01099 0.00000
|
|
100 7PX -0.37622 0.00000 -0.08972 0.00000 0.10609
|
|
101 7PY 0.08418 0.00000 0.20225 0.00000 0.03644
|
|
102 7PZ 0.00000 0.07986 0.00000 -0.08568 0.00000
|
|
103 8PX 0.47634 0.00000 -0.51684 0.00000 0.15751
|
|
104 8PY -0.16555 0.00000 -2.05669 0.00000 -0.72056
|
|
105 8PZ 0.00000 -1.03451 0.00000 1.07881 0.00000
|
|
106 9PX 1.27564 0.00000 -0.55747 0.00000 0.19308
|
|
107 9PY -0.60043 0.00000 -0.54623 0.00000 -0.43755
|
|
108 9PZ 0.00000 -0.77688 0.00000 0.55288 0.00000
|
|
109 10D 0 -0.03460 0.00000 -0.00532 0.00000 0.00092
|
|
110 10D+1 0.00000 0.02266 0.00000 -0.02034 0.00000
|
|
111 10D-1 0.00000 -0.01248 0.00000 0.00495 0.00000
|
|
112 10D+2 0.01602 0.00000 0.04425 0.00000 0.00296
|
|
113 10D-2 -0.02185 0.00000 0.04025 0.00000 0.00512
|
|
114 11D 0 0.31423 0.00000 0.08041 0.00000 -0.04255
|
|
115 11D+1 0.00000 -0.19370 0.00000 0.18180 0.00000
|
|
116 11D-1 0.00000 0.08080 0.00000 -0.04261 0.00000
|
|
117 11D+2 -0.31190 0.00000 -0.37158 0.00000 0.02803
|
|
118 11D-2 0.21661 0.00000 -0.30141 0.00000 -0.08392
|
|
119 12D 0 -0.83115 0.00000 0.23372 0.00000 0.08321
|
|
120 12D+1 0.00000 -0.80143 0.00000 0.67317 0.00000
|
|
121 12D-1 0.00000 -0.37581 0.00000 -0.19202 0.00000
|
|
122 12D+2 0.34036 0.00000 -0.02644 0.00000 -0.29814
|
|
123 12D-2 -0.51493 0.00000 -0.99950 0.00000 -0.40429
|
|
124 13F 0 0.00000 0.00741 0.00000 -0.00379 0.00000
|
|
125 13F+1 0.01617 0.00000 0.00445 0.00000 -0.00294
|
|
126 13F-1 0.00442 0.00000 0.00213 0.00000 -0.00196
|
|
127 13F+2 0.00000 -0.00243 0.00000 0.01126 0.00000
|
|
128 13F-2 0.00000 0.00538 0.00000 -0.00532 0.00000
|
|
129 13F+3 -0.01887 0.00000 -0.01219 0.00000 -0.00204
|
|
130 13F-3 0.02020 0.00000 -0.01170 0.00000 -0.00641
|
|
131 14F 0 0.00000 0.10780 0.00000 -0.12230 0.00000
|
|
132 14F+1 0.04226 0.00000 0.09948 0.00000 0.00039
|
|
133 14F-1 -0.05525 0.00000 0.07937 0.00000 0.04036
|
|
134 14F+2 0.00000 -0.19076 0.00000 0.09723 0.00000
|
|
135 14F-2 0.00000 -0.02167 0.00000 -0.06194 0.00000
|
|
136 14F+3 -0.07804 0.00000 -0.25522 0.00000 -0.04140
|
|
137 14F-3 0.00373 0.00000 -0.22694 0.00000 -0.03586
|
|
138 15G 0 -0.00116 0.00000 -0.00419 0.00000 0.00129
|
|
139 15G+1 0.00000 0.01314 0.00000 -0.01110 0.00000
|
|
140 15G-1 0.00000 0.00047 0.00000 0.00348 0.00000
|
|
141 15G+2 0.00218 0.00000 0.00954 0.00000 0.00094
|
|
142 15G-2 -0.00040 0.00000 0.00882 0.00000 0.00256
|
|
143 15G+3 0.00000 -0.01278 0.00000 0.00716 0.00000
|
|
144 15G-3 0.00000 -0.00074 0.00000 -0.00731 0.00000
|
|
145 15G+4 -0.00860 0.00000 -0.02172 0.00000 -0.00460
|
|
146 15G-4 0.00502 0.00000 -0.01606 0.00000 -0.00157
|
|
147 3 Cl 1S 0.00375 0.00000 0.00288 0.00000 0.00519
|
|
148 2S -0.00221 0.00000 0.01196 0.00000 -0.01545
|
|
149 3S 0.02925 0.00000 0.06390 0.00000 0.00441
|
|
150 4S 0.02283 0.00000 0.30875 0.00000 -0.22658
|
|
151 5S 0.05732 0.00000 -0.91787 0.00000 1.01214
|
|
152 6S 0.04333 0.00000 0.97285 0.00000 -1.18811
|
|
153 7S -0.32648 0.00000 0.54384 0.00000 -1.14896
|
|
154 8PX 0.00464 0.00000 -0.00881 0.00000 0.00024
|
|
155 8PY -0.00754 0.00000 -0.01101 0.00000 -0.00474
|
|
156 8PZ 0.00000 0.00289 0.00000 0.00096 0.00000
|
|
157 9PX -0.01424 0.00000 0.02895 0.00000 -0.00101
|
|
158 9PY 0.02711 0.00000 0.03952 0.00000 0.01685
|
|
159 9PZ 0.00000 -0.01223 0.00000 -0.00327 0.00000
|
|
160 10PX -0.01323 0.00000 0.04775 0.00000 -0.00526
|
|
161 10PY 0.06054 0.00000 0.10490 0.00000 0.03016
|
|
162 10PZ 0.00000 -0.03699 0.00000 -0.00640 0.00000
|
|
163 11PX -0.13751 0.00000 0.12446 0.00000 0.04480
|
|
164 11PY 0.03977 0.00000 -0.21059 0.00000 0.22769
|
|
165 11PZ 0.00000 0.04248 0.00000 -0.00249 0.00000
|
|
166 12PX 0.35229 0.00000 -0.42438 0.00000 -0.24253
|
|
167 12PY -0.22780 0.00000 1.00783 0.00000 -1.71920
|
|
168 12PZ 0.00000 -0.04302 0.00000 0.00146 0.00000
|
|
169 13PX -0.07539 0.00000 -0.00121 0.00000 0.02558
|
|
170 13PY -0.09128 0.00000 0.09755 0.00000 -0.18242
|
|
171 13PZ 0.00000 -0.01495 0.00000 -0.00401 0.00000
|
|
172 14D 0 0.12889 0.00000 -0.24695 0.00000 0.46069
|
|
173 14D+1 0.00000 -0.00060 0.00000 -0.03021 0.00000
|
|
174 14D-1 0.00000 -0.03732 0.00000 -0.00841 0.00000
|
|
175 14D+2 0.03617 0.00000 -0.39208 0.00000 0.77503
|
|
176 14D-2 0.32667 0.00000 -0.41768 0.00000 -0.20420
|
|
177 15D 0 -0.03237 0.00000 -0.05831 0.00000 0.01105
|
|
178 15D+1 0.00000 -0.01428 0.00000 -0.00189 0.00000
|
|
179 15D-1 0.00000 -0.00527 0.00000 -0.01315 0.00000
|
|
180 15D+2 -0.00686 0.00000 -0.07619 0.00000 0.05656
|
|
181 15D-2 -0.06924 0.00000 0.11929 0.00000 -0.01851
|
|
182 16D 0 -0.02014 0.00000 -0.03490 0.00000 -0.01364
|
|
183 16D+1 0.00000 -0.03629 0.00000 -0.00206 0.00000
|
|
184 16D-1 0.00000 -0.03809 0.00000 -0.00341 0.00000
|
|
185 16D+2 -0.02488 0.00000 0.00210 0.00000 -0.01205
|
|
186 16D-2 -0.01153 0.00000 0.02703 0.00000 -0.00337
|
|
187 17D 0 -0.00868 0.00000 -0.02010 0.00000 -0.00182
|
|
188 17D+1 0.00000 -0.00884 0.00000 -0.00097 0.00000
|
|
189 17D-1 0.00000 -0.00996 0.00000 -0.00282 0.00000
|
|
190 17D+2 -0.01007 0.00000 -0.01917 0.00000 0.00390
|
|
191 17D-2 -0.00714 0.00000 0.02115 0.00000 -0.00431
|
|
192 18F 0 0.00000 0.20694 0.00000 0.01336 0.00000
|
|
193 18F+1 0.02585 0.00000 -0.04765 0.00000 0.01756
|
|
194 18F-1 -0.05627 0.00000 -0.43625 0.00000 0.10858
|
|
195 18F+2 0.00000 0.19735 0.00000 0.07884 0.00000
|
|
196 18F-2 0.00000 -0.29806 0.00000 -0.04084 0.00000
|
|
197 18F+3 -0.03573 0.00000 -0.14645 0.00000 0.11698
|
|
198 18F-3 -0.17104 0.00000 -0.08827 0.00000 0.24589
|
|
199 19F 0 0.00000 -0.26653 0.00000 0.01279 0.00000
|
|
200 19F+1 -0.09624 0.00000 0.13241 0.00000 0.01619
|
|
201 19F-1 0.11119 0.00000 0.46193 0.00000 0.14773
|
|
202 19F+2 0.00000 -0.27607 0.00000 -0.11701 0.00000
|
|
203 19F-2 0.00000 0.42883 0.00000 -0.00128 0.00000
|
|
204 19F+3 -0.21684 0.00000 0.50307 0.00000 0.03149
|
|
205 19F-3 0.19425 0.00000 -0.03101 0.00000 0.05511
|
|
206 20F 0 0.00000 0.03561 0.00000 -0.00319 0.00000
|
|
207 20F+1 0.01611 0.00000 -0.01372 0.00000 -0.00418
|
|
208 20F-1 -0.00916 0.00000 -0.04370 0.00000 -0.01534
|
|
209 20F+2 0.00000 0.03211 0.00000 0.01311 0.00000
|
|
210 20F-2 0.00000 -0.05701 0.00000 0.00156 0.00000
|
|
211 20F+3 0.02837 0.00000 -0.05035 0.00000 -0.00763
|
|
212 20F-3 -0.01793 0.00000 0.02138 0.00000 -0.00819
|
|
213 21G 0 0.01514 0.00000 -0.22147 0.00000 0.74372
|
|
214 21G+1 0.00000 -0.08133 0.00000 0.94820 0.00000
|
|
215 21G-1 0.00000 -0.37033 0.00000 0.16826 0.00000
|
|
216 21G+2 -0.01491 0.00000 -0.04444 0.00000 -0.72618
|
|
217 21G-2 -0.44338 0.00000 0.20171 0.00000 -0.04317
|
|
218 21G+3 0.00000 -0.45098 0.00000 -0.36124 0.00000
|
|
219 21G-3 0.00000 0.13451 0.00000 -0.23297 0.00000
|
|
220 21G+4 -0.02699 0.00000 0.24089 0.00000 0.11246
|
|
221 21G-4 0.03438 0.00000 0.10339 0.00000 0.05649
|
|
222 22G 0 -0.00476 0.00000 0.03156 0.00000 -0.12494
|
|
223 22G+1 0.00000 0.00930 0.00000 -0.15489 0.00000
|
|
224 22G-1 0.00000 0.05444 0.00000 -0.02654 0.00000
|
|
225 22G+2 -0.00093 0.00000 0.00197 0.00000 0.11227
|
|
226 22G-2 0.07159 0.00000 -0.03107 0.00000 0.00753
|
|
227 22G+3 0.00000 0.06465 0.00000 0.05894 0.00000
|
|
228 22G-3 0.00000 -0.02801 0.00000 0.03620 0.00000
|
|
229 22G+4 -0.00311 0.00000 -0.03663 0.00000 -0.02491
|
|
230 22G-4 -0.01117 0.00000 -0.01169 0.00000 -0.00801
|
|
231 23H 0 0.00000 -0.00041 0.00000 -0.00173 0.00000
|
|
232 23H+1 0.00343 0.00000 0.00127 0.00000 -0.00081
|
|
233 23H-1 0.00343 0.00000 0.00976 0.00000 0.00124
|
|
234 23H+2 0.00000 -0.00306 0.00000 -0.00320 0.00000
|
|
235 23H-2 0.00000 0.00410 0.00000 0.00591 0.00000
|
|
236 23H+3 0.00791 0.00000 0.00379 0.00000 -0.00073
|
|
237 23H-3 0.00300 0.00000 0.00589 0.00000 -0.00605
|
|
238 23H+4 0.00000 -0.00597 0.00000 -0.00128 0.00000
|
|
239 23H-4 0.00000 0.00361 0.00000 0.00106 0.00000
|
|
240 23H+5 0.00268 0.00000 0.01340 0.00000 -0.00288
|
|
241 23H-5 0.00089 0.00000 -0.00928 0.00000 -0.00792
|
|
71 72 73 74 75
|
|
V V V V V
|
|
Eigenvalues -- 2.72428 2.72991 2.76696 2.85514 2.90506
|
|
1 1 O 1S 0.00000 0.00551 -0.00664 0.03321 0.00000
|
|
2 2S 0.00000 -0.02428 0.03203 -0.06114 0.00000
|
|
3 3S 0.00000 -0.01508 0.07039 0.03260 0.00000
|
|
4 4S 0.00000 -0.19531 -0.35100 -0.73478 0.00000
|
|
5 5S 0.00000 -1.29302 1.46027 3.28109 0.00000
|
|
6 6S 0.00000 -4.14855 3.24570 -0.26764 0.00000
|
|
7 7PX 0.00000 0.03007 -0.01431 -0.00959 0.00000
|
|
8 7PY 0.00000 -0.02666 -0.02243 0.03641 0.00000
|
|
9 7PZ 0.02016 0.00000 0.00000 0.00000 -0.02413
|
|
10 8PX 0.00000 0.07419 -0.02979 0.07420 0.00000
|
|
11 8PY 0.00000 0.06431 -0.05609 0.09871 0.00000
|
|
12 8PZ 0.00298 0.00000 0.00000 0.00000 0.06637
|
|
13 9PX 0.00000 0.69491 -0.22747 -0.64516 0.00000
|
|
14 9PY 0.00000 -0.84316 0.01515 -0.17390 0.00000
|
|
15 9PZ 0.17536 0.00000 0.00000 0.00000 -0.41256
|
|
16 10PX 0.00000 -2.50039 -1.79618 -1.11265 0.00000
|
|
17 10PY 0.00000 3.64058 1.66062 3.70310 0.00000
|
|
18 10PZ 1.47561 0.00000 0.00000 0.00000 -1.14407
|
|
19 11PX 0.00000 0.19074 -0.35752 -0.32868 0.00000
|
|
20 11PY 0.00000 0.70618 -0.41470 0.88203 0.00000
|
|
21 11PZ 0.09903 0.00000 0.00000 0.00000 -0.08474
|
|
22 12D 0 0.00000 -0.02155 0.01923 -0.00609 0.00000
|
|
23 12D+1 0.00095 0.00000 0.00000 0.00000 -0.00859
|
|
24 12D-1 0.00757 0.00000 0.00000 0.00000 -0.00022
|
|
25 12D+2 0.00000 0.00423 0.00463 -0.00995 0.00000
|
|
26 12D-2 0.00000 -0.00679 -0.00830 0.00106 0.00000
|
|
27 13D 0 0.00000 0.06025 -0.03503 0.01167 0.00000
|
|
28 13D+1 0.03269 0.00000 0.00000 0.00000 -0.03729
|
|
29 13D-1 -0.03260 0.00000 0.00000 0.00000 0.01347
|
|
30 13D+2 0.00000 -0.04704 0.00539 0.01737 0.00000
|
|
31 13D-2 0.00000 0.02338 0.04183 0.02118 0.00000
|
|
32 14D 0 0.00000 -0.43732 0.28355 -0.37200 0.00000
|
|
33 14D+1 -0.14892 0.00000 0.00000 0.00000 0.15742
|
|
34 14D-1 0.18922 0.00000 0.00000 0.00000 -0.06897
|
|
35 14D+2 0.00000 0.04785 0.22913 -0.12813 0.00000
|
|
36 14D-2 0.00000 -0.09135 -0.27530 -0.21512 0.00000
|
|
37 15D 0 0.00000 0.15436 -0.60196 0.48078 0.00000
|
|
38 15D+1 -1.29110 0.00000 0.00000 0.00000 1.24453
|
|
39 15D-1 0.07543 0.00000 0.00000 0.00000 -0.25318
|
|
40 15D+2 0.00000 2.67178 0.29921 1.11834 0.00000
|
|
41 15D-2 0.00000 0.21794 -1.20418 -1.81677 0.00000
|
|
42 16F 0 0.00649 0.00000 0.00000 0.00000 0.00473
|
|
43 16F+1 0.00000 0.00019 -0.02261 -0.01332 0.00000
|
|
44 16F-1 0.00000 0.00511 -0.00635 -0.00620 0.00000
|
|
45 16F+2 0.00512 0.00000 0.00000 0.00000 -0.00123
|
|
46 16F-2 0.00361 0.00000 0.00000 0.00000 -0.00906
|
|
47 16F+3 0.00000 -0.00014 -0.00756 -0.00292 0.00000
|
|
48 16F-3 0.00000 0.00109 0.00331 -0.00722 0.00000
|
|
49 17F 0 -0.02769 0.00000 0.00000 0.00000 -0.00563
|
|
50 17F+1 0.00000 -0.00017 0.09912 0.07747 0.00000
|
|
51 17F-1 0.00000 -0.01021 0.01993 0.03863 0.00000
|
|
52 17F+2 -0.01809 0.00000 0.00000 0.00000 -0.01007
|
|
53 17F-2 -0.01661 0.00000 0.00000 0.00000 0.04690
|
|
54 17F+3 0.00000 -0.00197 0.01907 -0.00675 0.00000
|
|
55 17F-3 0.00000 0.00739 -0.02103 0.06918 0.00000
|
|
56 18F 0 -0.19971 0.00000 0.00000 0.00000 0.80372
|
|
57 18F+1 0.00000 0.39335 -0.50683 -0.23128 0.00000
|
|
58 18F-1 0.00000 -0.01532 -0.21868 -0.44844 0.00000
|
|
59 18F+2 0.56965 0.00000 0.00000 0.00000 -0.87327
|
|
60 18F-2 -0.12600 0.00000 0.00000 0.00000 0.13339
|
|
61 18F+3 0.00000 -0.54737 -0.15319 0.06366 0.00000
|
|
62 18F-3 0.00000 0.11218 0.43737 0.16479 0.00000
|
|
63 19G 0 0.00000 0.00110 -0.00191 0.00720 0.00000
|
|
64 19G+1 -0.00551 0.00000 0.00000 0.00000 0.00811
|
|
65 19G-1 -0.00166 0.00000 0.00000 0.00000 -0.00215
|
|
66 19G+2 0.00000 0.00591 -0.00312 0.00443 0.00000
|
|
67 19G-2 0.00000 0.00194 0.00048 -0.00105 0.00000
|
|
68 19G+3 0.00344 0.00000 0.00000 0.00000 -0.00983
|
|
69 19G-3 -0.00338 0.00000 0.00000 0.00000 0.00321
|
|
70 19G+4 0.00000 -0.00050 -0.00004 0.01388 0.00000
|
|
71 19G-4 0.00000 0.00359 0.00388 -0.00063 0.00000
|
|
72 20G 0 0.00000 0.01691 0.00919 -0.02672 0.00000
|
|
73 20G+1 0.06907 0.00000 0.00000 0.00000 -0.13271
|
|
74 20G-1 -0.00208 0.00000 0.00000 0.00000 0.03054
|
|
75 20G+2 0.00000 -0.06652 0.01672 -0.03669 0.00000
|
|
76 20G-2 0.00000 -0.00126 0.00629 0.02786 0.00000
|
|
77 20G+3 -0.04169 0.00000 0.00000 0.00000 0.12376
|
|
78 20G-3 0.04205 0.00000 0.00000 0.00000 -0.06296
|
|
79 20G+4 0.00000 0.04536 -0.01383 -0.08969 0.00000
|
|
80 20G-4 0.00000 -0.05379 -0.03095 -0.03552 0.00000
|
|
81 21H 0 0.00530 0.00000 0.00000 0.00000 -0.01493
|
|
82 21H+1 0.00000 -0.00600 0.00207 -0.00037 0.00000
|
|
83 21H-1 0.00000 0.00248 -0.00064 0.00458 0.00000
|
|
84 21H+2 -0.00525 0.00000 0.00000 0.00000 0.01812
|
|
85 21H-2 0.00407 0.00000 0.00000 0.00000 -0.00767
|
|
86 21H+3 0.00000 0.00472 -0.00339 -0.00160 0.00000
|
|
87 21H-3 0.00000 -0.00464 -0.00173 0.00151 0.00000
|
|
88 21H+4 0.00368 0.00000 0.00000 0.00000 -0.01138
|
|
89 21H-4 -0.00753 0.00000 0.00000 0.00000 0.00977
|
|
90 21H+5 0.00000 -0.00836 0.00462 0.00822 0.00000
|
|
91 21H-5 0.00000 0.01370 -0.00046 0.00643 0.00000
|
|
92 2 H 1S 0.00000 0.03863 -0.00998 -0.00122 0.00000
|
|
93 2S 0.00000 0.12005 -0.13159 0.34679 0.00000
|
|
94 3S 0.00000 -3.88207 -2.11432 -2.68181 0.00000
|
|
95 4S 0.00000 2.88126 -2.72637 -2.21238 0.00000
|
|
96 5S 0.00000 -0.68350 0.49678 -0.08375 0.00000
|
|
97 6PX 0.00000 0.05509 -0.02463 0.00004 0.00000
|
|
98 6PY 0.00000 -0.00599 -0.00734 -0.02576 0.00000
|
|
99 6PZ -0.01478 0.00000 0.00000 0.00000 0.00475
|
|
100 7PX 0.00000 -0.34676 0.15292 0.06425 0.00000
|
|
101 7PY 0.00000 0.04559 0.04048 0.13410 0.00000
|
|
102 7PZ 0.09879 0.00000 0.00000 0.00000 -0.08736
|
|
103 8PX 0.00000 0.22802 -1.45532 -1.37377 0.00000
|
|
104 8PY 0.00000 0.45489 -0.56971 -1.17378 0.00000
|
|
105 8PZ -1.28628 0.00000 0.00000 0.00000 1.62561
|
|
106 9PX 0.00000 1.17728 -1.00812 -1.58388 0.00000
|
|
107 9PY 0.00000 0.16240 -0.32810 -0.51899 0.00000
|
|
108 9PZ -0.94138 0.00000 0.00000 0.00000 0.62811
|
|
109 10D 0 0.00000 0.00828 -0.01933 -0.01602 0.00000
|
|
110 10D+1 0.00882 0.00000 0.00000 0.00000 -0.05657
|
|
111 10D-1 0.00994 0.00000 0.00000 0.00000 0.01092
|
|
112 10D+2 0.00000 0.00898 0.00021 0.00822 0.00000
|
|
113 10D-2 0.00000 -0.00210 -0.00362 -0.01305 0.00000
|
|
114 11D 0 0.00000 0.05421 0.11573 0.12924 0.00000
|
|
115 11D+1 -0.11827 0.00000 0.00000 0.00000 0.44984
|
|
116 11D-1 -0.02670 0.00000 0.00000 0.00000 -0.09176
|
|
117 11D+2 0.00000 -0.17383 -0.05659 -0.14407 0.00000
|
|
118 11D-2 0.00000 0.08593 -0.00126 0.04855 0.00000
|
|
119 12D 0 0.00000 -0.61396 -0.21715 0.06393 0.00000
|
|
120 12D+1 -1.05160 0.00000 0.00000 0.00000 0.68569
|
|
121 12D-1 0.52022 0.00000 0.00000 0.00000 -0.24676
|
|
122 12D+2 0.00000 1.20033 -0.65256 -0.94432 0.00000
|
|
123 12D-2 0.00000 -0.08352 -0.56564 -0.91418 0.00000
|
|
124 13F 0 0.01868 0.00000 0.00000 0.00000 -0.00430
|
|
125 13F+1 0.00000 0.01215 -0.00587 0.00974 0.00000
|
|
126 13F-1 0.00000 -0.02272 0.00598 0.00787 0.00000
|
|
127 13F+2 0.00763 0.00000 0.00000 0.00000 0.01542
|
|
128 13F-2 0.00776 0.00000 0.00000 0.00000 -0.00644
|
|
129 13F+3 0.00000 -0.00958 -0.01549 -0.01765 0.00000
|
|
130 13F-3 0.00000 -0.00544 0.00184 0.00201 0.00000
|
|
131 14F 0 0.03250 0.00000 0.00000 0.00000 -0.25450
|
|
132 14F+1 0.00000 -0.11684 0.06006 0.06212 0.00000
|
|
133 14F-1 0.00000 0.13182 -0.01318 -0.01716 0.00000
|
|
134 14F+2 -0.22287 0.00000 0.00000 0.00000 0.22260
|
|
135 14F-2 0.02770 0.00000 0.00000 0.00000 -0.14322
|
|
136 14F+3 0.00000 0.10670 -0.04046 -0.11461 0.00000
|
|
137 14F-3 0.00000 0.06414 -0.04886 -0.09925 0.00000
|
|
138 15G 0 0.00000 0.00480 0.00191 -0.00455 0.00000
|
|
139 15G+1 0.01169 0.00000 0.00000 0.00000 -0.02091
|
|
140 15G-1 0.00000 0.00000 0.00000 0.00000 0.00689
|
|
141 15G+2 0.00000 -0.00471 0.00033 0.00712 0.00000
|
|
142 15G-2 0.00000 0.00012 0.00288 0.00370 0.00000
|
|
143 15G+3 -0.01128 0.00000 0.00000 0.00000 0.01291
|
|
144 15G-3 0.00701 0.00000 0.00000 0.00000 -0.01457
|
|
145 15G+4 0.00000 0.00721 -0.00787 -0.01397 0.00000
|
|
146 15G-4 0.00000 -0.00037 -0.00058 -0.00846 0.00000
|
|
147 3 Cl 1S 0.00000 -0.01636 0.00769 0.00171 0.00000
|
|
148 2S 0.00000 0.04697 -0.00332 -0.00102 0.00000
|
|
149 3S 0.00000 -0.02028 0.06483 0.02173 0.00000
|
|
150 4S 0.00000 0.66261 0.07952 0.12370 0.00000
|
|
151 5S 0.00000 -2.84886 -0.05596 -0.91844 0.00000
|
|
152 6S 0.00000 3.21682 0.26990 1.96067 0.00000
|
|
153 7S 0.00000 2.84652 -0.84786 1.05483 0.00000
|
|
154 8PX 0.00000 -0.00061 0.00532 0.00375 0.00000
|
|
155 8PY 0.00000 0.01619 -0.01713 -0.00926 0.00000
|
|
156 8PZ -0.00259 0.00000 0.00000 0.00000 0.00072
|
|
157 9PX 0.00000 0.00461 -0.01749 -0.01292 0.00000
|
|
158 9PY 0.00000 -0.05219 0.06022 0.01003 0.00000
|
|
159 9PZ 0.00855 0.00000 0.00000 0.00000 -0.00209
|
|
160 10PX 0.00000 0.02474 -0.03261 -0.02835 0.00000
|
|
161 10PY 0.00000 -0.05747 0.12510 -0.10954 0.00000
|
|
162 10PZ 0.01600 0.00000 0.00000 0.00000 -0.00266
|
|
163 11PX 0.00000 -0.09100 -0.01090 0.03121 0.00000
|
|
164 11PY 0.00000 -0.79665 0.13994 0.41144 0.00000
|
|
165 11PZ 0.01390 0.00000 0.00000 0.00000 -0.00202
|
|
166 12PX 0.00000 0.33771 -0.17857 -0.34093 0.00000
|
|
167 12PY 0.00000 4.61024 -0.39063 1.67322 0.00000
|
|
168 12PZ -0.03410 0.00000 0.00000 0.00000 -0.01703
|
|
169 13PX 0.00000 -0.12354 0.05965 0.00140 0.00000
|
|
170 13PY 0.00000 0.40479 -0.15305 0.12012 0.00000
|
|
171 13PZ 0.02075 0.00000 0.00000 0.00000 -0.01180
|
|
172 14D 0 0.00000 -1.22369 0.10267 -0.25971 0.00000
|
|
173 14D+1 -0.00018 0.00000 0.00000 0.00000 -0.04361
|
|
174 14D-1 0.00024 0.00000 0.00000 0.00000 -0.04554
|
|
175 14D+2 0.00000 -2.14873 0.09066 -0.52392 0.00000
|
|
176 14D-2 0.00000 0.19102 -0.13321 -0.33647 0.00000
|
|
177 15D 0 0.00000 0.01240 -0.05914 -0.24183 0.00000
|
|
178 15D+1 0.01286 0.00000 0.00000 0.00000 0.00066
|
|
179 15D-1 0.03282 0.00000 0.00000 0.00000 -0.01468
|
|
180 15D+2 0.00000 -0.01860 -0.06752 -0.37184 0.00000
|
|
181 15D-2 0.00000 0.00776 -0.10679 -0.06877 0.00000
|
|
182 16D 0 0.00000 0.01946 -0.01407 0.02964 0.00000
|
|
183 16D+1 0.02451 0.00000 0.00000 0.00000 -0.00598
|
|
184 16D-1 0.00174 0.00000 0.00000 0.00000 0.00714
|
|
185 16D+2 0.00000 0.00738 -0.02658 0.05112 0.00000
|
|
186 16D-2 0.00000 0.03306 -0.01168 -0.00514 0.00000
|
|
187 17D 0 0.00000 0.00301 -0.01233 -0.01591 0.00000
|
|
188 17D+1 0.00545 0.00000 0.00000 0.00000 -0.00121
|
|
189 17D-1 0.00674 0.00000 0.00000 0.00000 -0.00163
|
|
190 17D+2 0.00000 -0.00411 -0.01749 -0.02088 0.00000
|
|
191 17D-2 0.00000 0.00747 -0.01808 -0.01213 0.00000
|
|
192 18F 0 0.01147 0.00000 0.00000 0.00000 -0.51530
|
|
193 18F+1 0.00000 -0.13802 0.01357 0.06535 0.00000
|
|
194 18F-1 0.00000 -0.33325 -0.24858 0.09049 0.00000
|
|
195 18F+2 -0.25014 0.00000 0.00000 0.00000 0.53349
|
|
196 18F-2 0.23561 0.00000 0.00000 0.00000 0.31377
|
|
197 18F+3 0.00000 -0.10353 0.46995 0.40355 0.00000
|
|
198 18F-3 0.00000 -0.68786 -0.24724 0.68452 0.00000
|
|
199 19F 0 -0.12980 0.00000 0.00000 0.00000 0.87689
|
|
200 19F+1 0.00000 0.25974 0.08623 -0.02751 0.00000
|
|
201 19F-1 0.00000 -0.35879 0.43499 -0.31980 0.00000
|
|
202 19F+2 0.43789 0.00000 0.00000 0.00000 -0.79991
|
|
203 19F-2 -0.37687 0.00000 0.00000 0.00000 -0.60017
|
|
204 19F+3 0.00000 -0.04132 -0.55566 -0.25753 0.00000
|
|
205 19F-3 0.00000 -0.09594 0.32897 -1.45173 0.00000
|
|
206 20F 0 0.02343 0.00000 0.00000 0.00000 -0.10959
|
|
207 20F+1 0.00000 -0.03237 -0.01580 -0.00081 0.00000
|
|
208 20F-1 0.00000 0.04094 -0.04020 0.03842 0.00000
|
|
209 20F+2 -0.04855 0.00000 0.00000 0.00000 0.09365
|
|
210 20F-2 0.04816 0.00000 0.00000 0.00000 0.07391
|
|
211 20F+3 0.00000 0.00704 0.05019 0.01710 0.00000
|
|
212 20F-3 0.00000 0.00905 -0.02876 0.16357 0.00000
|
|
213 21G 0 0.00000 0.13506 -0.15875 -0.02788 0.00000
|
|
214 21G+1 0.40030 0.00000 0.00000 0.00000 -0.13376
|
|
215 21G-1 -0.49248 0.00000 0.00000 0.00000 -0.21391
|
|
216 21G+2 0.00000 -0.18375 0.03891 0.10708 0.00000
|
|
217 21G-2 0.00000 0.59690 0.47764 -0.00033 0.00000
|
|
218 21G+3 0.05350 0.00000 0.00000 0.00000 -0.05735
|
|
219 21G-3 0.67324 0.00000 0.00000 0.00000 0.27495
|
|
220 21G+4 0.00000 0.12674 -0.01730 0.32600 0.00000
|
|
221 21G-4 0.00000 -0.32876 -0.23869 0.04915 0.00000
|
|
222 22G 0 0.00000 -0.01499 0.01930 0.01485 0.00000
|
|
223 22G+1 -0.06204 0.00000 0.00000 0.00000 0.01948
|
|
224 22G-1 0.07722 0.00000 0.00000 0.00000 0.03513
|
|
225 22G+2 0.00000 0.03882 -0.01354 0.00073 0.00000
|
|
226 22G-2 0.00000 -0.09133 -0.07399 0.00083 0.00000
|
|
227 22G+3 -0.00513 0.00000 0.00000 0.00000 0.00990
|
|
228 22G-3 -0.10157 0.00000 0.00000 0.00000 -0.04255
|
|
229 22G+4 0.00000 -0.00850 -0.00433 -0.02172 0.00000
|
|
230 22G-4 0.00000 0.05253 0.03241 -0.00727 0.00000
|
|
231 23H 0 0.00434 0.00000 0.00000 0.00000 -0.00789
|
|
232 23H+1 0.00000 -0.00113 0.00041 -0.00046 0.00000
|
|
233 23H-1 0.00000 0.01027 -0.00087 0.00201 0.00000
|
|
234 23H+2 0.00513 0.00000 0.00000 0.00000 -0.00712
|
|
235 23H-2 -0.00097 0.00000 0.00000 0.00000 0.00887
|
|
236 23H+3 0.00000 -0.00143 0.00001 -0.00302 0.00000
|
|
237 23H-3 0.00000 0.00940 -0.00186 0.00015 0.00000
|
|
238 23H+4 0.00402 0.00000 0.00000 0.00000 0.00456
|
|
239 23H-4 -0.00163 0.00000 0.00000 0.00000 0.00961
|
|
240 23H+5 0.00000 -0.00147 -0.01080 -0.01143 0.00000
|
|
241 23H-5 0.00000 0.00931 0.00056 -0.00436 0.00000
|
|
76 77 78 79 80
|
|
V V V V V
|
|
Eigenvalues -- 2.91196 2.92277 2.95867 3.00475 3.04388
|
|
1 1 O 1S 0.03866 0.01602 0.00000 0.00000 0.00173
|
|
2 2S -0.06240 -0.02174 0.00000 0.00000 -0.00558
|
|
3 3S 0.01856 0.03138 0.00000 0.00000 -0.03687
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38 15D+1 0.00000 0.00000 2.27851 1.09942 0.00000
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51 17F-1 0.06296 0.02084 0.00000 0.00000 -0.02483
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52 17F+2 0.00000 0.00000 -0.01815 -0.02012 0.00000
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53 17F-2 0.00000 0.00000 0.02762 -0.00715 0.00000
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54 17F+3 -0.00784 -0.02451 0.00000 0.00000 0.00385
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55 17F-3 0.02293 0.02504 0.00000 0.00000 -0.08192
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56 18F 0 0.00000 0.00000 0.99668 0.55681 0.00000
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57 18F+1 -0.82609 0.06600 0.00000 0.00000 -0.75230
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58 18F-1 -0.15760 -0.05602 0.00000 0.00000 0.53388
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59 18F+2 0.00000 0.00000 -1.21779 -0.45336 0.00000
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60 18F-2 0.00000 0.00000 0.42745 0.25236 0.00000
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61 18F+3 0.57469 0.10676 0.00000 0.00000 0.34480
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62 18F-3 -0.80222 -0.39941 0.00000 0.00000 -0.50379
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63 19G 0 0.00043 -0.00018 0.00000 0.00000 0.00162
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64 19G+1 0.00000 0.00000 0.01209 0.00863 0.00000
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65 19G-1 0.00000 0.00000 -0.00435 -0.00089 0.00000
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66 19G+2 -0.00292 0.00089 0.00000 0.00000 -0.00129
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67 19G-2 0.00266 0.00223 0.00000 0.00000 0.00391
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68 19G+3 0.00000 0.00000 -0.01067 0.00016 0.00000
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69 19G-3 0.00000 0.00000 0.00658 0.00039 0.00000
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70 19G+4 0.00383 -0.00055 0.00000 0.00000 -0.00954
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71 19G-4 -0.00439 -0.00333 0.00000 0.00000 -0.00042
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72 20G 0 -0.02415 0.00009 0.00000 0.00000 -0.03589
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73 20G+1 0.00000 0.00000 -0.18726 -0.10375 0.00000
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74 20G-1 0.00000 0.00000 0.05147 0.01431 0.00000
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75 20G+2 0.05199 -0.00482 0.00000 0.00000 0.03976
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76 20G-2 -0.03591 -0.01996 0.00000 0.00000 -0.05888
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77 20G+3 0.00000 0.00000 0.14907 0.04160 0.00000
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78 20G-3 0.00000 0.00000 -0.10100 -0.02680 0.00000
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79 20G+4 -0.04395 0.01288 0.00000 0.00000 0.06272
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80 20G-4 0.06898 0.03587 0.00000 0.00000 0.07322
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81 21H 0 0.00000 0.00000 -0.01815 -0.00978 0.00000
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82 21H+1 0.00595 -0.00130 0.00000 0.00000 0.00591
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83 21H-1 -0.00044 -0.00008 0.00000 0.00000 -0.00181
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84 21H+2 0.00000 0.00000 0.02355 0.01213 0.00000
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85 21H-2 0.00000 0.00000 -0.01115 -0.00233 0.00000
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86 21H+3 -0.00410 0.00082 0.00000 0.00000 -0.00259
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87 21H-3 0.00660 0.00324 0.00000 0.00000 0.00521
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88 21H+4 0.00000 0.00000 -0.01500 -0.00757 0.00000
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89 21H-4 0.00000 0.00000 0.01595 0.00777 0.00000
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90 21H+5 0.00116 -0.00291 0.00000 0.00000 -0.00792
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91 21H-5 -0.00561 -0.00314 0.00000 0.00000 -0.01211
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92 2 H 1S -0.01943 -0.00240 0.00000 0.00000 -0.01591
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93 2S -0.16968 0.00144 0.00000 0.00000 -0.30067
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94 3S 7.62258 1.21786 0.00000 0.00000 8.79044
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95 4S 5.66769 0.51598 0.00000 0.00000 3.56629
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96 5S 0.02884 -0.01722 0.00000 0.00000 0.14293
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97 6PX -0.00652 0.00146 0.00000 0.00000 -0.00401
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98 6PY 0.01070 0.00355 0.00000 0.00000 0.02103
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99 6PZ 0.00000 0.00000 0.01115 0.00858 0.00000
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100 7PX 0.05078 0.00454 0.00000 0.00000 -0.02304
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101 7PY -0.06640 -0.03259 0.00000 0.00000 -0.12278
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102 7PZ 0.00000 0.00000 -0.14106 -0.08535 0.00000
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103 8PX 2.61886 0.39736 0.00000 0.00000 3.39463
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104 8PY 0.06659 0.41460 0.00000 0.00000 0.77502
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105 8PZ 0.00000 0.00000 2.50555 1.25167 0.00000
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106 9PX 2.96479 0.14285 0.00000 0.00000 2.62110
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107 9PY -0.62237 0.08926 0.00000 0.00000 0.61734
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108 9PZ 0.00000 0.00000 1.46815 0.26064 0.00000
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109 10D 0 -0.00810 -0.00402 0.00000 0.00000 0.01174
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110 10D+1 0.00000 0.00000 -0.07017 -0.03454 0.00000
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111 10D-1 0.00000 0.00000 0.00975 0.02041 0.00000
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112 10D+2 0.00743 -0.00007 0.00000 0.00000 -0.01177
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113 10D-2 -0.00585 -0.00766 0.00000 0.00000 -0.00623
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114 11D 0 -0.06526 0.01029 0.00000 0.00000 -0.18414
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115 11D+1 0.00000 0.00000 0.57585 0.27407 0.00000
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116 11D-1 0.00000 0.00000 -0.09861 -0.12526 0.00000
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117 11D+2 0.15106 0.03619 0.00000 0.00000 0.27993
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118 11D-2 -0.03152 0.06117 0.00000 0.00000 -0.00039
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119 12D 0 -0.45959 0.07510 0.00000 0.00000 -0.40549
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120 12D+1 0.00000 0.00000 1.43679 0.52050 0.00000
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121 12D-1 0.00000 0.00000 -0.47297 0.22097 0.00000
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|
122 12D+2 0.65936 0.02006 0.00000 0.00000 1.07753
|
|
123 12D-2 0.08561 0.32538 0.00000 0.00000 0.78568
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|
124 13F 0 0.00000 0.00000 -0.01453 0.00358 0.00000
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|
125 13F+1 -0.01460 -0.00254 0.00000 0.00000 -0.02170
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|
126 13F-1 0.00736 0.00906 0.00000 0.00000 -0.01018
|
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127 13F+2 0.00000 0.00000 0.01230 0.02031 0.00000
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|
128 13F-2 0.00000 0.00000 -0.00444 0.00244 0.00000
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|
129 13F+3 0.02270 0.00998 0.00000 0.00000 0.01282
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|
130 13F-3 -0.01435 0.00106 0.00000 0.00000 -0.00960
|
|
131 14F 0 0.00000 0.00000 -0.30455 -0.20568 0.00000
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|
132 14F+1 0.00594 0.04250 0.00000 0.00000 -0.05577
|
|
133 14F-1 -0.04255 -0.08436 0.00000 0.00000 0.03712
|
|
134 14F+2 0.00000 0.00000 0.38981 0.06099 0.00000
|
|
135 14F-2 0.00000 0.00000 -0.19717 -0.12379 0.00000
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|
136 14F+3 -0.01690 -0.01741 0.00000 0.00000 0.20700
|
|
137 14F-3 0.07916 0.05941 0.00000 0.00000 0.16199
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|
138 15G 0 0.00273 -0.00181 0.00000 0.00000 0.00645
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|
139 15G+1 0.00000 0.00000 -0.03042 -0.01330 0.00000
|
|
140 15G-1 0.00000 0.00000 0.00757 0.00347 0.00000
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|
141 15G+2 -0.00060 0.00189 0.00000 0.00000 -0.00950
|
|
142 15G-2 0.00079 -0.00231 0.00000 0.00000 -0.00453
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|
143 15G+3 0.00000 0.00000 0.02111 0.00675 0.00000
|
|
144 15G-3 0.00000 0.00000 -0.01795 -0.00690 0.00000
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|
145 15G+4 0.00506 0.00286 0.00000 0.00000 0.01652
|
|
146 15G-4 0.00178 0.00352 0.00000 0.00000 0.00897
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|
147 3 Cl 1S 0.01147 0.00528 0.00000 0.00000 0.00361
|
|
148 2S -0.03888 -0.01499 0.00000 0.00000 -0.03321
|
|
149 3S 0.00363 0.00987 0.00000 0.00000 -0.06840
|
|
150 4S -0.51697 -0.17969 0.00000 0.00000 -0.72115
|
|
151 5S 1.88261 0.64787 0.00000 0.00000 3.05905
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|
152 6S -1.60172 -0.52078 0.00000 0.00000 -4.24807
|
|
153 7S -1.51717 -0.35812 0.00000 0.00000 -2.29977
|
|
154 8PX -0.00015 -0.00077 0.00000 0.00000 -0.00024
|
|
155 8PY -0.00977 -0.00536 0.00000 0.00000 0.01762
|
|
156 8PZ 0.00000 0.00000 0.00150 0.00025 0.00000
|
|
157 9PX -0.00003 0.00222 0.00000 0.00000 -0.00015
|
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158 9PY 0.01137 0.00965 0.00000 0.00000 -0.05917
|
|
159 9PZ 0.00000 0.00000 -0.00455 -0.00113 0.00000
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160 10PX -0.00073 0.00414 0.00000 0.00000 -0.00162
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161 10PY -0.12474 -0.03962 0.00000 0.00000 -0.13267
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|
162 10PZ 0.00000 0.00000 -0.00775 -0.00315 0.00000
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163 11PX -0.02979 -0.02010 0.00000 0.00000 -0.06248
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164 11PY 0.91204 0.35338 0.00000 0.00000 0.41399
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|
165 11PZ 0.00000 0.00000 0.00364 0.00150 0.00000
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166 12PX 0.18356 0.14322 0.00000 0.00000 0.47108
|
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167 12PY -2.79244 -0.85526 0.00000 0.00000 -4.63128
|
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168 12PZ 0.00000 0.00000 -0.04508 -0.02406 0.00000
|
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169 13PX -0.00236 0.02066 0.00000 0.00000 0.00749
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170 13PY -0.22476 -0.03396 0.00000 0.00000 -0.23362
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171 13PZ 0.00000 0.00000 -0.02259 0.01075 0.00000
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172 14D 0 0.85169 0.26197 0.00000 0.00000 0.96618
|
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173 14D+1 0.00000 0.00000 -0.03366 -0.14939 0.00000
|
|
174 14D-1 0.00000 0.00000 -0.11047 -0.00511 0.00000
|
|
175 14D+2 1.44369 0.46010 0.00000 0.00000 2.09839
|
|
176 14D-2 0.22483 0.17491 0.00000 0.00000 0.52291
|
|
177 15D 0 -0.14457 -0.06779 0.00000 0.00000 0.19260
|
|
178 15D+1 0.00000 0.00000 -0.00795 0.01807 0.00000
|
|
179 15D-1 0.00000 0.00000 -0.02743 -0.00281 0.00000
|
|
180 15D+2 -0.23966 -0.12450 0.00000 0.00000 0.26168
|
|
181 15D-2 0.01665 0.02028 0.00000 0.00000 0.03925
|
|
182 16D 0 0.02011 0.01240 0.00000 0.00000 0.05653
|
|
183 16D+1 0.00000 0.00000 -0.01216 0.04688 0.00000
|
|
184 16D-1 0.00000 0.00000 0.02079 -0.00998 0.00000
|
|
185 16D+2 0.08456 0.03317 0.00000 0.00000 0.02373
|
|
186 16D-2 -0.01283 -0.01048 0.00000 0.00000 -0.03213
|
|
187 17D 0 -0.00622 -0.00269 0.00000 0.00000 0.03308
|
|
188 17D+1 0.00000 0.00000 -0.00299 0.00747 0.00000
|
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189 17D-1 0.00000 0.00000 -0.00261 -0.00111 0.00000
|
|
190 17D+2 -0.00328 -0.00450 0.00000 0.00000 0.04129
|
|
191 17D-2 0.00223 0.00284 0.00000 0.00000 0.00306
|
|
192 18F 0 0.00000 0.00000 0.72443 -0.18288 0.00000
|
|
193 18F+1 0.14038 -0.99807 0.00000 0.00000 -0.13471
|
|
194 18F-1 0.91724 0.18009 0.00000 0.00000 -0.25075
|
|
195 18F+2 0.00000 0.00000 -0.20748 0.10343 0.00000
|
|
196 18F-2 0.00000 0.00000 0.05712 -1.10278 0.00000
|
|
197 18F+3 -0.34401 0.07414 0.00000 0.00000 -0.79360
|
|
198 18F-3 0.34018 0.15573 0.00000 0.00000 1.19286
|
|
199 19F 0 0.00000 0.00000 -1.07206 0.24780 0.00000
|
|
200 19F+1 -0.26029 1.58892 0.00000 0.00000 0.13104
|
|
201 19F-1 -1.00541 -0.14095 0.00000 0.00000 1.05349
|
|
202 19F+2 0.00000 0.00000 0.48545 -0.11737 0.00000
|
|
203 19F-2 0.00000 0.00000 -0.15064 1.51622 0.00000
|
|
204 19F+3 0.33038 -0.31314 0.00000 0.00000 0.64368
|
|
205 19F-3 0.22367 -0.03016 0.00000 0.00000 -0.46696
|
|
206 20F 0 0.00000 0.00000 0.11702 -0.02774 0.00000
|
|
207 20F+1 0.03496 -0.18741 0.00000 0.00000 -0.00942
|
|
208 20F-1 0.11595 0.01521 0.00000 0.00000 -0.13855
|
|
209 20F+2 0.00000 0.00000 -0.06438 0.01643 0.00000
|
|
210 20F-2 0.00000 0.00000 0.02153 -0.16871 0.00000
|
|
211 20F+3 -0.03122 0.04498 0.00000 0.00000 -0.05746
|
|
212 20F-3 -0.02544 0.00748 0.00000 0.00000 0.02866
|
|
213 21G 0 0.17612 0.10324 0.00000 0.00000 0.14727
|
|
214 21G+1 0.00000 0.00000 -0.19789 0.11522 0.00000
|
|
215 21G-1 0.00000 0.00000 -0.03075 -0.15628 0.00000
|
|
216 21G+2 0.26536 0.12295 0.00000 0.00000 0.13340
|
|
217 21G-2 0.28172 -0.11040 0.00000 0.00000 0.10742
|
|
218 21G+3 0.00000 0.00000 -0.13772 0.32453 0.00000
|
|
219 21G-3 0.00000 0.00000 0.13589 0.22709 0.00000
|
|
220 21G+4 0.10458 0.03449 0.00000 0.00000 -0.43235
|
|
221 21G-4 -0.08348 0.05014 0.00000 0.00000 -0.31480
|
|
222 22G 0 -0.01807 -0.01193 0.00000 0.00000 -0.02559
|
|
223 22G+1 0.00000 0.00000 0.02864 -0.01615 0.00000
|
|
224 22G-1 0.00000 0.00000 0.00618 0.02349 0.00000
|
|
225 22G+2 -0.02914 -0.01444 0.00000 0.00000 -0.02595
|
|
226 22G-2 -0.04198 0.01888 0.00000 0.00000 -0.01782
|
|
227 22G+3 0.00000 0.00000 0.02112 -0.04524 0.00000
|
|
228 22G-3 0.00000 0.00000 -0.01857 -0.03176 0.00000
|
|
229 22G+4 -0.00953 -0.00127 0.00000 0.00000 0.04654
|
|
230 22G-4 0.01287 -0.00930 0.00000 0.00000 0.04102
|
|
231 23H 0 0.00000 0.00000 -0.00597 -0.00340 0.00000
|
|
232 23H+1 0.00391 -0.00170 0.00000 0.00000 0.00329
|
|
233 23H-1 -0.00155 -0.00461 0.00000 0.00000 -0.01651
|
|
234 23H+2 0.00000 0.00000 -0.00832 -0.00159 0.00000
|
|
235 23H-2 0.00000 0.00000 0.01090 -0.00181 0.00000
|
|
236 23H+3 0.00940 -0.00174 0.00000 0.00000 0.01060
|
|
237 23H-3 -0.00605 -0.00308 0.00000 0.00000 -0.01827
|
|
238 23H+4 0.00000 0.00000 -0.00447 0.00648 0.00000
|
|
239 23H-4 0.00000 0.00000 0.01014 -0.00466 0.00000
|
|
240 23H+5 0.00559 0.01019 0.00000 0.00000 0.01154
|
|
241 23H-5 -0.01222 0.00103 0.00000 0.00000 -0.01052
|
|
81 82 83 84 85
|
|
V V V V V
|
|
Eigenvalues -- 3.11403 3.14653 3.16818 3.22652 3.27851
|
|
1 1 O 1S 0.00000 -0.00221 -0.02488 0.00000 -0.02808
|
|
2 2S 0.00000 -0.00548 0.03031 0.00000 0.01445
|
|
3 3S 0.00000 -0.07393 -0.11964 0.00000 -0.17078
|
|
4 4S 0.00000 1.29482 1.34746 0.00000 0.88467
|
|
5 5S 0.00000 -7.01636 -3.81624 0.00000 -0.78760
|
|
6 6S 0.00000 -5.97844 -1.52966 0.00000 -4.00006
|
|
7 7PX 0.00000 0.02822 -0.00898 0.00000 -0.02708
|
|
8 7PY 0.00000 0.01138 0.03489 0.00000 -0.02490
|
|
9 7PZ -0.00245 0.00000 0.00000 0.01435 0.00000
|
|
10 8PX 0.00000 -0.26002 -0.23960 0.00000 -0.03863
|
|
11 8PY 0.00000 0.02278 0.01766 0.00000 -0.03969
|
|
12 8PZ 0.02464 0.00000 0.00000 0.02230 0.00000
|
|
13 9PX 0.00000 1.72433 0.50968 0.00000 0.11905
|
|
14 9PY 0.00000 -0.12658 0.68342 0.00000 -0.57663
|
|
15 9PZ 0.01240 0.00000 0.00000 0.10049 0.00000
|
|
16 10PX 0.00000 5.79082 7.89720 0.00000 -1.97944
|
|
17 10PY 0.00000 -1.21607 -5.07769 0.00000 5.90903
|
|
18 10PZ -1.18826 0.00000 0.00000 0.53573 0.00000
|
|
19 11PX 0.00000 0.81650 1.24755 0.00000 -0.09131
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|
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24 12D-1 -0.01455 0.00000 0.00000 -0.02643 0.00000
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25 12D+2 0.00000 -0.00432 0.00296 0.00000 -0.00365
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26 12D-2 0.00000 0.00726 0.00739 0.00000 0.00981
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28 13D+1 0.01225 0.00000 0.00000 0.02320 0.00000
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29 13D-1 0.01839 0.00000 0.00000 0.06518 0.00000
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30 13D+2 0.00000 0.03963 0.07163 0.00000 -0.02913
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31 13D-2 0.00000 -0.03319 -0.01237 0.00000 -0.04012
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32 14D 0 0.00000 -0.18285 0.05852 0.00000 -0.54801
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33 14D+1 -0.14807 0.00000 0.00000 -0.23608 0.00000
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34 14D-1 -0.32274 0.00000 0.00000 -0.51759 0.00000
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35 14D+2 0.00000 -0.76510 -0.44281 0.00000 -0.21259
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36 14D-2 0.00000 0.54250 0.19740 0.00000 0.30862
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37 15D 0 0.00000 1.54087 1.00276 0.00000 1.17103
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38 15D+1 0.41524 0.00000 0.00000 -0.92256 0.00000
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39 15D-1 0.89399 0.00000 0.00000 0.62975 0.00000
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40 15D+2 0.00000 -1.39528 -5.03903 0.00000 2.78069
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41 15D-2 0.00000 0.47785 -0.38641 0.00000 -0.88692
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42 16F 0 -0.00771 0.00000 0.00000 0.00028 0.00000
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43 16F+1 0.00000 0.01022 -0.01468 0.00000 -0.00785
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44 16F-1 0.00000 0.00252 0.02058 0.00000 -0.00945
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45 16F+2 -0.00818 0.00000 0.00000 0.01323 0.00000
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46 16F-2 -0.00296 0.00000 0.00000 0.03485 0.00000
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47 16F+3 0.00000 0.00239 -0.01464 0.00000 -0.01794
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48 16F-3 0.00000 0.00652 0.01243 0.00000 0.00199
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49 17F 0 0.03018 0.00000 0.00000 -0.00309 0.00000
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50 17F+1 0.00000 -0.08566 0.04109 0.00000 0.02716
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51 17F-1 0.00000 -0.00077 -0.09847 0.00000 0.05267
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52 17F+2 0.02742 0.00000 0.00000 -0.05464 0.00000
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53 17F-2 0.01802 0.00000 0.00000 -0.15170 0.00000
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54 17F+3 0.00000 0.04530 0.10948 0.00000 0.08847
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55 17F-3 0.00000 -0.07292 -0.07582 0.00000 -0.01395
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56 18F 0 0.09966 0.00000 0.00000 -0.17278 0.00000
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57 18F+1 0.00000 -0.38994 -1.36996 0.00000 -0.19759
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58 18F-1 0.00000 0.18218 0.75239 0.00000 -0.38899
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59 18F+2 -0.22870 0.00000 0.00000 0.60326 0.00000
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60 18F-2 -0.05459 0.00000 0.00000 0.94245 0.00000
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61 18F+3 0.00000 0.47038 0.79223 0.00000 -0.73189
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62 18F-3 0.00000 -0.47325 0.64949 0.00000 -0.33695
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63 19G 0 0.00000 0.00133 0.00161 0.00000 0.00240
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64 19G+1 0.00240 0.00000 0.00000 -0.00080 0.00000
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65 19G-1 0.00768 0.00000 0.00000 0.00074 0.00000
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66 19G+2 0.00000 0.00201 -0.01012 0.00000 0.00260
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67 19G-2 0.00000 -0.00232 -0.00166 0.00000 0.00212
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68 19G+3 -0.00308 0.00000 0.00000 0.00211 0.00000
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69 19G-3 0.00438 0.00000 0.00000 0.00070 0.00000
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70 19G+4 0.00000 -0.00245 0.00069 0.00000 -0.00056
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71 19G-4 0.00000 -0.00095 0.00262 0.00000 -0.00023
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72 20G 0 0.00000 -0.04975 -0.05739 0.00000 -0.01941
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73 20G+1 -0.03132 0.00000 0.00000 0.02104 0.00000
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74 20G-1 -0.05054 0.00000 0.00000 -0.00223 0.00000
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75 20G+2 0.00000 0.04515 0.13541 0.00000 -0.01541
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76 20G-2 0.00000 -0.01495 0.00620 0.00000 -0.03054
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77 20G+3 0.03405 0.00000 0.00000 -0.03317 0.00000
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78 20G-3 -0.03860 0.00000 0.00000 0.00480 0.00000
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79 20G+4 0.00000 -0.03099 -0.11058 0.00000 0.02770
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80 20G-4 0.00000 0.08145 -0.01362 0.00000 0.01913
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81 21H 0 -0.00446 0.00000 0.00000 0.00390 0.00000
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82 21H+1 0.00000 0.00733 0.01534 0.00000 0.00287
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83 21H-1 0.00000 -0.00198 -0.00449 0.00000 -0.00098
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84 21H+2 0.00407 0.00000 0.00000 -0.00474 0.00000
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85 21H-2 -0.00016 0.00000 0.00000 -0.00124 0.00000
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86 21H+3 0.00000 -0.00412 -0.01348 0.00000 0.00219
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87 21H-3 0.00000 0.00550 -0.00300 0.00000 0.00750
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88 21H+4 -0.00470 0.00000 0.00000 0.00111 0.00000
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89 21H-4 -0.00087 0.00000 0.00000 -0.00080 0.00000
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90 21H+5 0.00000 0.00252 0.01782 0.00000 -0.00893
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91 21H-5 0.00000 -0.00456 -0.00150 0.00000 -0.00214
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92 2 H 1S 0.00000 -0.02047 -0.03170 0.00000 -0.00367
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93 2S 0.00000 -0.77803 -0.36496 0.00000 0.15775
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94 3S 0.00000 8.73169 10.55501 0.00000 -2.60778
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95 4S 0.00000 3.85835 2.87418 0.00000 -0.69239
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96 5S 0.00000 -0.02905 0.45872 0.00000 -0.35686
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97 6PX 0.00000 -0.01794 -0.04125 0.00000 -0.01120
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98 6PY 0.00000 0.01837 -0.00266 0.00000 -0.01100
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99 6PZ -0.00077 0.00000 0.00000 -0.01469 0.00000
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100 7PX 0.00000 0.01407 0.22165 0.00000 0.03640
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101 7PY 0.00000 -0.07861 0.05633 0.00000 0.02962
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102 7PZ -0.01062 0.00000 0.00000 0.08946 0.00000
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103 8PX 0.00000 3.61366 2.56890 0.00000 -0.48820
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104 8PY 0.00000 -0.35750 -2.06692 0.00000 0.04382
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|
105 8PZ 0.30592 0.00000 0.00000 -0.81021 0.00000
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|
106 9PX 0.00000 2.46774 1.46603 0.00000 -0.97964
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|
107 9PY 0.00000 -0.47864 -0.74086 0.00000 -0.32438
|
|
108 9PZ 0.22438 0.00000 0.00000 -0.31981 0.00000
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109 10D 0 0.00000 0.03124 0.01472 0.00000 0.00449
|
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110 10D+1 -0.01199 0.00000 0.00000 0.00866 0.00000
|
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111 10D-1 0.01369 0.00000 0.00000 0.01754 0.00000
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112 10D+2 0.00000 -0.01164 -0.00128 0.00000 -0.03539
|
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113 10D-2 0.00000 0.00824 0.04800 0.00000 -0.01902
|
|
114 11D 0 0.00000 -0.33719 -0.25184 0.00000 -0.03111
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|
115 11D+1 0.09627 0.00000 0.00000 -0.06724 0.00000
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|
116 11D-1 -0.07376 0.00000 0.00000 -0.08954 0.00000
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|
117 11D+2 0.00000 0.33116 0.24547 0.00000 0.23833
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|
118 11D-2 0.00000 -0.15710 -0.46342 0.00000 0.15263
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119 12D 0 0.00000 -0.43949 -0.11694 0.00000 -0.29152
|
|
120 12D+1 0.11937 0.00000 0.00000 -0.39611 0.00000
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|
121 12D-1 -0.13322 0.00000 0.00000 0.50136 0.00000
|
|
122 12D+2 0.00000 1.00774 -0.51565 0.00000 -0.64467
|
|
123 12D-2 0.00000 -0.20824 -0.35105 0.00000 -0.14042
|
|
124 13F 0 0.01367 0.00000 0.00000 -0.02717 0.00000
|
|
125 13F+1 0.00000 -0.00898 -0.01524 0.00000 0.01461
|
|
126 13F-1 0.00000 0.00944 -0.01728 0.00000 0.00018
|
|
127 13F+2 0.01504 0.00000 0.00000 -0.01796 0.00000
|
|
128 13F-2 0.00086 0.00000 0.00000 0.02393 0.00000
|
|
129 13F+3 0.00000 0.03253 0.01755 0.00000 0.00365
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|
130 13F-3 0.00000 -0.01647 -0.02275 0.00000 0.01386
|
|
131 14F 0 -0.14574 0.00000 0.00000 0.25035 0.00000
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|
132 14F+1 0.00000 -0.23432 -0.11642 0.00000 -0.18602
|
|
133 14F-1 0.00000 -0.01532 0.24045 0.00000 -0.01472
|
|
134 14F+2 -0.04812 0.00000 0.00000 0.06872 0.00000
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|
135 14F-2 -0.06437 0.00000 0.00000 -0.05807 0.00000
|
|
136 14F+3 0.00000 0.12155 -0.18574 0.00000 0.09230
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|
137 14F-3 0.00000 -0.05694 -0.18430 0.00000 -0.03486
|
|
138 15G 0 0.00000 0.00705 0.00880 0.00000 0.00441
|
|
139 15G+1 -0.00299 0.00000 0.00000 0.00649 0.00000
|
|
140 15G-1 0.00091 0.00000 0.00000 -0.00593 0.00000
|
|
141 15G+2 0.00000 -0.01280 -0.00671 0.00000 -0.00296
|
|
142 15G-2 0.00000 0.00254 0.01074 0.00000 0.00228
|
|
143 15G+3 0.00114 0.00000 0.00000 0.00203 0.00000
|
|
144 15G-3 -0.00434 0.00000 0.00000 0.00854 0.00000
|
|
145 15G+4 0.00000 0.01495 -0.01631 0.00000 0.00375
|
|
146 15G-4 0.00000 -0.00973 -0.01070 0.00000 0.00229
|
|
147 3 Cl 1S 0.00000 -0.00826 -0.00059 0.00000 -0.01005
|
|
148 2S 0.00000 0.00870 -0.01239 0.00000 0.03345
|
|
149 3S 0.00000 -0.05464 -0.05331 0.00000 0.00846
|
|
150 4S 0.00000 0.04281 -0.43877 0.00000 0.67024
|
|
151 5S 0.00000 -0.42486 2.33792 0.00000 -3.38435
|
|
152 6S 0.00000 0.24484 -3.54309 0.00000 4.65062
|
|
153 7S 0.00000 0.93471 -3.05976 0.00000 3.59119
|
|
154 8PX 0.00000 -0.00674 0.00426 0.00000 0.01755
|
|
155 8PY 0.00000 0.01690 0.01449 0.00000 -0.00558
|
|
156 8PZ 0.00745 0.00000 0.00000 0.00060 0.00000
|
|
157 9PX 0.00000 0.02448 -0.01920 0.00000 -0.06858
|
|
158 9PY 0.00000 -0.06566 -0.02961 0.00000 0.00836
|
|
159 9PZ -0.02820 0.00000 0.00000 -0.00389 0.00000
|
|
160 10PX 0.00000 0.05147 -0.07270 0.00000 -0.18915
|
|
161 10PY 0.00000 -0.16378 0.04777 0.00000 -0.01998
|
|
162 10PZ -0.06255 0.00000 0.00000 -0.01355 0.00000
|
|
163 11PX 0.00000 0.11072 0.19798 0.00000 0.03171
|
|
164 11PY 0.00000 -0.22524 0.01460 0.00000 -0.52992
|
|
165 11PZ -0.14081 0.00000 0.00000 -0.04790 0.00000
|
|
166 12PX 0.00000 -0.31440 -0.75023 0.00000 -0.07561
|
|
167 12PY 0.00000 0.95254 -4.75461 0.00000 6.02753
|
|
168 12PZ 0.52808 0.00000 0.00000 0.28677 0.00000
|
|
169 13PX 0.00000 -0.14433 0.01665 0.00000 0.08083
|
|
170 13PY 0.00000 0.21986 -0.52518 0.00000 0.53555
|
|
171 13PZ 0.17944 0.00000 0.00000 0.08800 0.00000
|
|
172 14D 0 0.00000 -0.37739 1.34903 0.00000 -1.56112
|
|
173 14D+1 -0.00837 0.00000 0.00000 0.24894 0.00000
|
|
174 14D-1 0.83429 0.00000 0.00000 0.35494 0.00000
|
|
175 14D+2 0.00000 -0.54877 2.25613 0.00000 -2.94264
|
|
176 14D-2 0.00000 -0.53789 -0.63026 0.00000 0.13015
|
|
177 15D 0 0.00000 0.02150 0.25983 0.00000 -0.19167
|
|
178 15D+1 -0.00565 0.00000 0.00000 -0.08825 0.00000
|
|
179 15D-1 -0.05928 0.00000 0.00000 0.03783 0.00000
|
|
180 15D+2 0.00000 0.05220 0.50539 0.00000 -0.27520
|
|
181 15D-2 0.00000 0.07657 0.02259 0.00000 -0.07379
|
|
182 16D 0 0.00000 0.07188 -0.09410 0.00000 0.02751
|
|
183 16D+1 -0.00425 0.00000 0.00000 0.05672 0.00000
|
|
184 16D-1 -0.17131 0.00000 0.00000 -0.04677 0.00000
|
|
185 16D+2 0.00000 0.09169 -0.04367 0.00000 0.06820
|
|
186 16D-2 0.00000 0.11603 -0.08693 0.00000 -0.20644
|
|
187 17D 0 0.00000 0.01169 0.01161 0.00000 -0.01976
|
|
188 17D+1 -0.00200 0.00000 0.00000 0.00315 0.00000
|
|
189 17D-1 -0.02623 0.00000 0.00000 0.00101 0.00000
|
|
190 17D+2 0.00000 0.01831 0.04786 0.00000 -0.02598
|
|
191 17D-2 0.00000 0.02258 -0.01999 0.00000 -0.04785
|
|
192 18F 0 -0.88714 0.00000 0.00000 -0.24127 0.00000
|
|
193 18F+1 0.00000 0.23825 -0.19103 0.00000 -0.23311
|
|
194 18F-1 0.00000 -0.63720 1.02492 0.00000 -0.94232
|
|
195 18F+2 -1.27891 0.00000 0.00000 -0.07888 0.00000
|
|
196 18F-2 0.03205 0.00000 0.00000 0.33001 0.00000
|
|
197 18F+3 0.00000 0.96441 0.31480 0.00000 -0.60044
|
|
198 18F-3 0.00000 -0.44267 0.82565 0.00000 -1.60154
|
|
199 19F 0 0.85977 0.00000 0.00000 0.13919 0.00000
|
|
200 19F+1 0.00000 -0.22033 0.38200 0.00000 0.30301
|
|
201 19F-1 0.00000 0.59555 -0.35491 0.00000 0.14864
|
|
202 19F+2 1.28328 0.00000 0.00000 -0.09903 0.00000
|
|
203 19F-2 -0.07012 0.00000 0.00000 0.06496 0.00000
|
|
204 19F+3 0.00000 -0.95595 0.14043 0.00000 0.90566
|
|
205 19F-3 0.00000 0.33719 0.28014 0.00000 0.45252
|
|
206 20F 0 -0.08503 0.00000 0.00000 -0.00433 0.00000
|
|
207 20F+1 0.00000 0.02382 -0.04471 0.00000 -0.03780
|
|
208 20F-1 0.00000 -0.06061 0.02993 0.00000 0.00759
|
|
209 20F+2 -0.13026 0.00000 0.00000 0.02499 0.00000
|
|
210 20F-2 0.01346 0.00000 0.00000 0.00598 0.00000
|
|
211 20F+3 0.00000 0.10187 -0.02916 0.00000 -0.11914
|
|
212 20F-3 0.00000 -0.04618 -0.06583 0.00000 -0.02613
|
|
213 21G 0 0.00000 0.12531 -0.50982 0.00000 0.14090
|
|
214 21G+1 -0.06341 0.00000 0.00000 -0.22394 0.00000
|
|
215 21G-1 -0.43692 0.00000 0.00000 0.00099 0.00000
|
|
216 21G+2 0.00000 0.20070 -0.44473 0.00000 0.33985
|
|
217 21G-2 0.00000 0.19603 -0.04406 0.00000 -0.13287
|
|
218 21G+3 -0.04940 0.00000 0.00000 -0.83230 0.00000
|
|
219 21G-3 -0.46912 0.00000 0.00000 0.14746 0.00000
|
|
220 21G+4 0.00000 0.37129 -0.30023 0.00000 0.69639
|
|
221 21G-4 0.00000 0.41873 0.21739 0.00000 -0.15662
|
|
222 22G 0 0.00000 -0.01186 0.05459 0.00000 -0.00673
|
|
223 22G+1 0.00764 0.00000 0.00000 0.03319 0.00000
|
|
224 22G-1 0.05697 0.00000 0.00000 -0.00595 0.00000
|
|
225 22G+2 0.00000 -0.02071 0.04088 0.00000 -0.02516
|
|
226 22G-2 0.00000 -0.02573 0.00346 0.00000 0.01711
|
|
227 22G+3 0.00543 0.00000 0.00000 0.11443 0.00000
|
|
228 22G-3 0.05997 0.00000 0.00000 -0.02023 0.00000
|
|
229 22G+4 0.00000 -0.04417 0.01348 0.00000 -0.06416
|
|
230 22G-4 0.00000 -0.05313 -0.02575 0.00000 0.02001
|
|
231 23H 0 0.00230 0.00000 0.00000 0.01178 0.00000
|
|
232 23H+1 0.00000 0.00118 -0.00468 0.00000 -0.00563
|
|
233 23H-1 0.00000 0.00783 0.01448 0.00000 0.01896
|
|
234 23H+2 0.00062 0.00000 0.00000 0.02146 0.00000
|
|
235 23H-2 0.00768 0.00000 0.00000 0.00259 0.00000
|
|
236 23H+3 0.00000 0.00307 -0.00879 0.00000 -0.01645
|
|
237 23H-3 0.00000 0.00104 -0.01136 0.00000 0.01515
|
|
238 23H+4 -0.00245 0.00000 0.00000 0.02374 0.00000
|
|
239 23H-4 0.00719 0.00000 0.00000 0.02012 0.00000
|
|
240 23H+5 0.00000 0.00651 -0.01269 0.00000 -0.03698
|
|
241 23H-5 0.00000 -0.01739 -0.04079 0.00000 0.01480
|
|
86 87 88 89 90
|
|
V V V V V
|
|
Eigenvalues -- 3.33555 3.36854 3.43593 3.59499 3.62394
|
|
1 1 O 1S -0.00041 0.00000 -0.05763 0.01167 0.00000
|
|
2 2S 0.00620 0.00000 0.06735 0.00298 0.00000
|
|
3 3S 0.00679 0.00000 -0.24826 0.13642 0.00000
|
|
4 4S 0.38683 0.00000 2.76807 -1.36048 0.00000
|
|
5 5S -2.97720 0.00000 -10.00187 6.31815 0.00000
|
|
6 6S -2.96409 0.00000 -11.10105 4.15232 0.00000
|
|
7 7PX 0.02708 0.00000 0.03528 -0.02935 0.00000
|
|
8 7PY -0.02990 0.00000 -0.08513 -0.08094 0.00000
|
|
9 7PZ 0.00000 0.03023 0.00000 0.00000 -0.00542
|
|
10 8PX -0.08931 0.00000 -0.44755 0.23085 0.00000
|
|
11 8PY 0.09365 0.00000 0.00584 -0.07314 0.00000
|
|
12 8PZ 0.00000 0.03420 0.00000 0.00000 0.05314
|
|
13 9PX 1.01004 0.00000 3.26116 -1.92875 0.00000
|
|
14 9PY -0.66883 0.00000 -1.74172 -0.44718 0.00000
|
|
15 9PZ 0.00000 0.33972 0.00000 0.00000 -0.47574
|
|
16 10PX 1.20302 0.00000 5.59345 0.11414 0.00000
|
|
17 10PY -1.40489 0.00000 2.50717 -2.87034 0.00000
|
|
18 10PZ 0.00000 -1.11184 0.00000 0.00000 4.56554
|
|
19 11PX 0.14652 0.00000 0.94170 0.00695 0.00000
|
|
20 11PY -0.07890 0.00000 0.74138 0.03840 0.00000
|
|
21 11PZ 0.00000 -0.58188 0.00000 0.00000 0.27960
|
|
22 12D 0 0.01400 0.00000 -0.02213 -0.01137 0.00000
|
|
23 12D+1 0.00000 -0.01729 0.00000 0.00000 -0.04511
|
|
24 12D-1 0.00000 -0.06054 0.00000 0.00000 0.00215
|
|
25 12D+2 -0.00715 0.00000 0.01935 -0.02824 0.00000
|
|
26 12D-2 -0.02219 0.00000 -0.00569 0.01686 0.00000
|
|
27 13D 0 -0.05282 0.00000 0.02167 0.05472 0.00000
|
|
28 13D+1 0.00000 0.05689 0.00000 0.00000 0.13045
|
|
29 13D-1 0.00000 0.14784 0.00000 0.00000 -0.02091
|
|
30 13D+2 0.02908 0.00000 0.01736 0.05713 0.00000
|
|
31 13D-2 -0.01285 0.00000 -0.02835 -0.10076 0.00000
|
|
32 14D 0 0.49761 0.00000 0.29056 -0.60486 0.00000
|
|
33 14D+1 0.00000 -0.43214 0.00000 0.00000 -1.11443
|
|
34 14D-1 0.00000 -1.29933 0.00000 0.00000 0.22863
|
|
35 14D+2 -0.39745 0.00000 -0.99022 -0.00229 0.00000
|
|
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48 16F-3 -0.00152 0.00000 0.00209 -0.00296 0.00000
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50 17F+1 -0.06869 0.00000 -0.18102 0.12489 0.00000
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51 17F-1 -0.06164 0.00000 0.15252 0.08622 0.00000
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52 17F+2 0.00000 -0.06346 0.00000 0.00000 0.08659
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53 17F-2 0.00000 0.08272 0.00000 0.00000 0.04445
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54 17F+3 -0.05148 0.00000 0.12571 -0.00478 0.00000
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55 17F-3 -0.02303 0.00000 -0.07515 0.02027 0.00000
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56 18F 0 0.00000 0.66482 0.00000 0.00000 -1.52054
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57 18F+1 0.19466 0.00000 -0.25233 -0.34977 0.00000
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58 18F-1 0.85389 0.00000 -0.61951 -0.16398 0.00000
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59 18F+2 0.00000 0.59195 0.00000 0.00000 -0.10840
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60 18F-2 0.00000 -0.75199 0.00000 0.00000 -0.58258
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61 18F+3 0.07269 0.00000 0.50292 -1.47087 0.00000
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62 18F-3 -1.35469 0.00000 -1.09330 -0.63493 0.00000
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63 19G 0 -0.00114 0.00000 -0.00334 0.00432 0.00000
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64 19G+1 0.00000 -0.00139 0.00000 0.00000 -0.00149
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65 19G-1 0.00000 0.00467 0.00000 0.00000 -0.00961
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66 19G+2 0.00645 0.00000 0.00740 -0.00266 0.00000
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67 19G-2 0.00411 0.00000 -0.00152 -0.00046 0.00000
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68 19G+3 0.00000 -0.00297 0.00000 0.00000 -0.00078
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69 19G-3 0.00000 -0.00274 0.00000 0.00000 -0.00982
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70 19G+4 -0.00497 0.00000 -0.00382 -0.00731 0.00000
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71 19G-4 -0.00951 0.00000 0.00742 -0.01859 0.00000
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72 20G 0 -0.01097 0.00000 -0.04736 0.00043 0.00000
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73 20G+1 0.00000 0.03003 0.00000 0.00000 0.05287
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74 20G-1 0.00000 -0.02385 0.00000 0.00000 0.04671
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75 20G+2 -0.03642 0.00000 0.05073 -0.02050 0.00000
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76 20G-2 -0.07385 0.00000 -0.04487 -0.02749 0.00000
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77 20G+3 0.00000 0.01081 0.00000 0.00000 -0.01890
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78 20G-3 0.00000 0.04561 0.00000 0.00000 0.08157
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79 20G+4 0.09091 0.00000 -0.04602 0.19022 0.00000
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80 20G-4 0.17975 0.00000 0.08526 0.14646 0.00000
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81 21H 0 0.00000 0.00074 0.00000 0.00000 0.01276
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82 21H+1 -0.00163 0.00000 0.00656 0.00286 0.00000
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83 21H-1 -0.00629 0.00000 0.00008 -0.00232 0.00000
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84 21H+2 0.00000 -0.00501 0.00000 0.00000 -0.00252
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85 21H-2 0.00000 0.00560 0.00000 0.00000 0.00616
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86 21H+3 0.00562 0.00000 -0.00526 0.00948 0.00000
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87 21H-3 0.01275 0.00000 0.01008 0.00800 0.00000
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88 21H+4 0.00000 -0.00363 0.00000 0.00000 0.00806
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89 21H-4 0.00000 -0.00686 0.00000 0.00000 -0.00716
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90 21H+5 -0.01760 0.00000 0.00007 -0.02016 0.00000
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91 21H-5 -0.02161 0.00000 -0.01039 -0.00746 0.00000
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92 2 H 1S -0.02144 0.00000 -0.02187 0.00869 0.00000
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93 2S -0.19803 0.00000 -1.38426 0.74184 0.00000
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94 3S 2.75600 0.00000 11.42203 -3.78159 0.00000
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95 4S 3.42315 0.00000 4.85188 -2.13141 0.00000
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96 5S -0.06598 0.00000 -0.00704 0.01190 0.00000
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97 6PX -0.01579 0.00000 -0.04471 0.01457 0.00000
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98 6PY 0.00928 0.00000 0.00684 -0.01765 0.00000
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99 6PZ 0.00000 0.00566 0.00000 0.00000 -0.03289
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100 7PX 0.05605 0.00000 0.06872 -0.01224 0.00000
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101 7PY -0.12327 0.00000 -0.01370 0.02467 0.00000
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102 7PZ 0.00000 -0.01233 0.00000 0.00000 0.21332
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103 8PX 1.79915 0.00000 5.16694 -1.51850 0.00000
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104 8PY 1.50314 0.00000 -0.74389 1.52688 0.00000
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105 8PZ 0.00000 -0.06929 0.00000 0.00000 -2.25678
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106 9PX 2.04963 0.00000 3.35947 -1.42297 0.00000
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107 9PY -0.39901 0.00000 -0.19278 0.99737 0.00000
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108 9PZ 0.00000 0.25206 0.00000 0.00000 -0.86538
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109 10D 0 -0.00515 0.00000 0.03622 -0.00727 0.00000
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110 10D+1 0.00000 0.01696 0.00000 0.00000 -0.00914
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111 10D-1 0.00000 0.00403 0.00000 0.00000 0.00467
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112 10D+2 -0.04515 0.00000 -0.05874 0.01295 0.00000
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113 10D-2 -0.06751 0.00000 0.01069 -0.05388 0.00000
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114 11D 0 -0.06325 0.00000 -0.46719 0.11617 0.00000
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115 11D+1 0.00000 -0.12604 0.00000 0.00000 -0.02698
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116 11D-1 0.00000 -0.00618 0.00000 0.00000 -0.01555
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117 11D+2 0.44677 0.00000 0.76266 -0.09777 0.00000
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118 11D-2 0.44039 0.00000 -0.23764 0.51114 0.00000
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119 12D 0 -0.43325 0.00000 -0.72520 0.36138 0.00000
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120 12D+1 0.00000 -0.01290 0.00000 0.00000 -1.56305
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121 12D-1 0.00000 -0.43748 0.00000 0.00000 0.27994
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122 12D+2 0.64810 0.00000 1.58205 -0.25946 0.00000
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123 12D-2 0.09581 0.00000 -0.28219 1.11365 0.00000
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124 13F 0 0.00000 0.00553 0.00000 0.00000 0.01411
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125 13F+1 -0.01483 0.00000 -0.02208 0.01184 0.00000
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126 13F-1 0.02208 0.00000 0.02274 -0.03363 0.00000
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127 13F+2 0.00000 0.00884 0.00000 0.00000 -0.02667
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128 13F-2 0.00000 0.01640 0.00000 0.00000 0.00756
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|
129 13F+3 0.00855 0.00000 0.03641 -0.00167 0.00000
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130 13F-3 0.01150 0.00000 -0.02902 0.00142 0.00000
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|
131 14F 0 0.00000 0.02708 0.00000 0.00000 0.11517
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132 14F+1 -0.00314 0.00000 -0.37098 0.05544 0.00000
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133 14F-1 -0.25605 0.00000 -0.06363 0.08089 0.00000
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134 14F+2 0.00000 -0.16534 0.00000 0.00000 -0.06860
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135 14F-2 0.00000 -0.13583 0.00000 0.00000 0.01910
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136 14F+3 0.40884 0.00000 0.39650 0.10109 0.00000
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137 14F-3 0.13342 0.00000 -0.14616 0.62796 0.00000
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138 15G 0 -0.00216 0.00000 0.01443 -0.00554 0.00000
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139 15G+1 0.00000 0.00397 0.00000 0.00000 0.01748
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140 15G-1 0.00000 0.00314 0.00000 0.00000 -0.00365
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141 15G+2 -0.00662 0.00000 -0.01983 0.00471 0.00000
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|
142 15G-2 -0.00933 0.00000 0.00689 -0.01284 0.00000
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143 15G+3 0.00000 -0.00861 0.00000 0.00000 -0.01251
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144 15G-3 0.00000 0.00083 0.00000 0.00000 0.00327
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145 15G+4 0.02575 0.00000 0.02847 0.01898 0.00000
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|
146 15G-4 0.00381 0.00000 -0.01880 0.03603 0.00000
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147 3 Cl 1S 0.00555 0.00000 0.00889 0.02131 0.00000
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148 2S -0.01080 0.00000 0.01273 -0.04502 0.00000
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149 3S 0.02480 0.00000 0.14081 0.08320 0.00000
|
|
150 4S -0.09772 0.00000 0.65505 -0.54638 0.00000
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151 5S 0.32389 0.00000 -2.80473 2.28279 0.00000
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152 6S 0.04483 0.00000 4.28956 -1.38633 0.00000
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153 7S -0.32643 0.00000 2.46656 -2.24824 0.00000
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154 8PX 0.00465 0.00000 -0.00042 -0.00132 0.00000
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|
155 8PY -0.00843 0.00000 -0.04670 -0.01741 0.00000
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156 8PZ 0.00000 -0.00580 0.00000 0.00000 0.00286
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157 9PX -0.01964 0.00000 0.00028 -0.00124 0.00000
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158 9PY 0.02257 0.00000 0.15965 0.03599 0.00000
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159 9PZ 0.00000 0.02334 0.00000 0.00000 -0.02367
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160 10PX -0.05039 0.00000 -0.00283 -0.06427 0.00000
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161 10PY -0.00770 0.00000 0.35215 -0.13583 0.00000
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162 10PZ 0.00000 0.08505 0.00000 0.00000 -0.15841
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163 11PX -0.16927 0.00000 -0.02669 0.58769 0.00000
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164 11PY 0.34443 0.00000 -0.28604 1.62172 0.00000
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165 11PZ 0.00000 -0.30848 0.00000 0.00000 0.71556
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166 12PX 0.93410 0.00000 0.24654 -1.79420 0.00000
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167 12PY -0.40671 0.00000 4.57972 -3.73451 0.00000
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168 12PZ 0.00000 1.22362 0.00000 0.00000 -1.95351
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169 13PX 0.08850 0.00000 -0.09846 -0.12460 0.00000
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170 13PY -0.05590 0.00000 0.26693 -0.43281 0.00000
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171 13PZ 0.00000 0.12123 0.00000 0.00000 -0.06154
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172 14D 0 0.46797 0.00000 -1.11035 1.36512 0.00000
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173 14D+1 0.00000 -0.15788 0.00000 0.00000 -0.04505
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174 14D-1 0.00000 1.26045 0.00000 0.00000 -2.33614
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175 14D+2 0.03944 0.00000 -1.60420 2.41635 0.00000
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176 14D-2 0.97840 0.00000 0.21753 -2.16162 0.00000
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177 15D 0 -0.19219 0.00000 -0.26181 -0.45083 0.00000
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178 15D+1 0.00000 0.07019 0.00000 0.00000 -0.01928
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|
179 15D-1 0.00000 0.01481 0.00000 0.00000 0.64208
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|
180 15D+2 -0.13374 0.00000 -0.49345 -0.72331 0.00000
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181 15D-2 0.02449 0.00000 -0.00076 0.40013 0.00000
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182 16D 0 0.04408 0.00000 -0.07054 0.17971 0.00000
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|
183 16D+1 0.00000 -0.05939 0.00000 0.00000 0.03999
|
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184 16D-1 0.00000 0.04855 0.00000 0.00000 -0.44689
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185 16D+2 0.01942 0.00000 -0.15433 0.23151 0.00000
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186 16D-2 -0.06059 0.00000 0.04433 -0.22328 0.00000
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187 17D 0 -0.00491 0.00000 -0.05014 0.00795 0.00000
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188 17D+1 0.00000 -0.00520 0.00000 0.00000 0.00435
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189 17D-1 0.00000 0.02855 0.00000 0.00000 -0.04537
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190 17D+2 -0.00664 0.00000 -0.09334 0.00618 0.00000
|
|
191 17D-2 0.00143 0.00000 0.01039 -0.02932 0.00000
|
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192 18F 0 0.00000 -0.32170 0.00000 0.00000 1.01626
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193 18F+1 -0.09220 0.00000 -0.04673 0.39875 0.00000
|
|
194 18F-1 0.50518 0.00000 -0.34502 0.83154 0.00000
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195 18F+2 0.00000 -0.59068 0.00000 0.00000 1.32758
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196 18F-2 0.00000 -0.16508 0.00000 0.00000 -0.12520
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197 18F+3 -0.68495 0.00000 -0.21140 1.55229 0.00000
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198 18F-3 -0.26988 0.00000 0.09855 1.13956 0.00000
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199 19F 0 0.00000 -0.22518 0.00000 0.00000 0.02755
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200 19F+1 -0.04359 0.00000 0.00565 0.00680 0.00000
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|
201 19F-1 -0.13970 0.00000 -0.43060 -0.06356 0.00000
|
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202 19F+2 0.00000 -0.11102 0.00000 0.00000 -0.00947
|
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203 19F-2 0.00000 -0.09025 0.00000 0.00000 0.06809
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204 19F+3 0.20564 0.00000 0.01065 -0.02123 0.00000
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205 19F-3 -0.01874 0.00000 -0.85690 -0.15098 0.00000
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206 20F 0 0.00000 0.05763 0.00000 0.00000 -0.01223
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207 20F+1 0.01126 0.00000 0.00270 -0.00916 0.00000
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208 20F-1 0.02443 0.00000 0.09993 0.00114 0.00000
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209 20F+2 0.00000 0.05594 0.00000 0.00000 -0.01658
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210 20F-2 0.00000 0.00371 0.00000 0.00000 -0.00307
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211 20F+3 0.00707 0.00000 0.01150 -0.02650 0.00000
|
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212 20F-3 -0.00006 0.00000 0.15416 0.00315 0.00000
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213 21G 0 -0.46164 0.00000 0.07380 -0.31931 0.00000
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214 21G+1 0.00000 0.09932 0.00000 0.00000 0.07417
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215 21G-1 0.00000 0.00569 0.00000 0.00000 0.99820
|
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216 21G+2 -0.47089 0.00000 0.00523 -0.42982 0.00000
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|
217 21G-2 0.06090 0.00000 -0.03451 0.42946 0.00000
|
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218 21G+3 0.00000 0.39661 0.00000 0.00000 0.09401
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219 21G-3 0.00000 -0.13243 0.00000 0.00000 0.78539
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220 21G+4 0.58185 0.00000 -0.28631 -0.59923 0.00000
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221 21G-4 -0.06922 0.00000 -0.12262 1.14253 0.00000
|
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222 22G 0 0.06592 0.00000 0.00378 0.04530 0.00000
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223 22G+1 0.00000 -0.01552 0.00000 0.00000 -0.00707
|
|
224 22G-1 0.00000 -0.00717 0.00000 0.00000 -0.11687
|
|
225 22G+2 0.06734 0.00000 0.01662 0.06514 0.00000
|
|
226 22G-2 -0.00846 0.00000 0.00268 -0.04844 0.00000
|
|
227 22G+3 0.00000 -0.05430 0.00000 0.00000 -0.01165
|
|
228 22G-3 0.00000 0.00642 0.00000 0.00000 -0.09078
|
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229 22G+4 -0.06870 0.00000 0.05528 0.08854 0.00000
|
|
230 22G-4 -0.00049 0.00000 0.01278 -0.12626 0.00000
|
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231 23H 0 0.00000 0.04875 0.00000 0.00000 -0.01069
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232 23H+1 0.00888 0.00000 0.00153 -0.00730 0.00000
|
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233 23H-1 0.00814 0.00000 0.04203 -0.00646 0.00000
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234 23H+2 0.00000 0.06191 0.00000 0.00000 -0.01898
|
|
235 23H-2 0.00000 0.00310 0.00000 0.00000 -0.00441
|
|
236 23H+3 0.02218 0.00000 0.00476 -0.01679 0.00000
|
|
237 23H-3 0.01213 0.00000 0.04357 -0.01209 0.00000
|
|
238 23H+4 0.00000 0.04715 0.00000 0.00000 -0.03036
|
|
239 23H-4 0.00000 -0.00612 0.00000 0.00000 0.00652
|
|
240 23H+5 0.03422 0.00000 0.01583 -0.03425 0.00000
|
|
241 23H-5 -0.00103 0.00000 0.05032 -0.00142 0.00000
|
|
91 92 93 94 95
|
|
V V V V V
|
|
Eigenvalues -- 3.65239 3.67235 3.80330 3.84073 3.91403
|
|
1 1 O 1S 0.02609 0.00000 -0.00657 0.03654 0.00000
|
|
2 2S -0.02980 0.00000 -0.00295 0.03373 0.00000
|
|
3 3S 0.14165 0.00000 -0.05196 0.42781 0.00000
|
|
4 4S -2.67755 0.00000 -0.66114 0.44819 0.00000
|
|
5 5S 14.70789 0.00000 6.55007 -14.90668 0.00000
|
|
6 6S 7.62048 0.00000 1.33579 -7.50611 0.00000
|
|
7 7PX -0.05586 0.00000 -0.03189 0.12345 0.00000
|
|
8 7PY -0.03651 0.00000 0.00343 -0.03104 0.00000
|
|
9 7PZ 0.00000 -0.03660 0.00000 0.00000 -0.00367
|
|
10 8PX 0.28557 0.00000 0.08524 -0.34848 0.00000
|
|
11 8PY -0.17179 0.00000 -0.06341 0.10638 0.00000
|
|
12 8PZ 0.00000 -0.03980 0.00000 0.00000 0.00385
|
|
13 9PX -3.56587 0.00000 -1.67645 5.51211 0.00000
|
|
14 9PY 0.83419 0.00000 0.45544 -1.27909 0.00000
|
|
15 9PZ 0.00000 -0.38718 0.00000 0.00000 -0.08188
|
|
16 10PX -8.16037 0.00000 -2.63453 9.40920 0.00000
|
|
17 10PY -2.91781 0.00000 3.64733 -3.13457 0.00000
|
|
18 10PZ 0.00000 -1.33733 0.00000 0.00000 0.79479
|
|
19 11PX -0.63942 0.00000 -0.22854 1.07994 0.00000
|
|
20 11PY 0.17122 0.00000 0.24358 -0.27748 0.00000
|
|
21 11PZ 0.00000 0.33556 0.00000 0.00000 0.07140
|
|
22 12D 0 -0.02221 0.00000 -0.01331 0.00010 0.00000
|
|
23 12D+1 0.00000 0.05327 0.00000 0.00000 0.00460
|
|
24 12D-1 0.00000 -0.02088 0.00000 0.00000 -0.00238
|
|
25 12D+2 -0.01696 0.00000 -0.03326 -0.02520 0.00000
|
|
26 12D-2 0.03359 0.00000 -0.04913 0.01108 0.00000
|
|
27 13D 0 0.10073 0.00000 0.05363 -0.04552 0.00000
|
|
28 13D+1 0.00000 -0.16009 0.00000 0.00000 -0.00654
|
|
29 13D-1 0.00000 0.05131 0.00000 0.00000 -0.00373
|
|
30 13D+2 0.02300 0.00000 0.09014 0.15888 0.00000
|
|
31 13D-2 -0.05648 0.00000 0.17565 -0.05634 0.00000
|
|
32 14D 0 -1.50163 0.00000 -0.80629 1.39300 0.00000
|
|
33 14D+1 0.00000 1.37609 0.00000 0.00000 0.04999
|
|
34 14D-1 0.00000 -0.40721 0.00000 0.00000 -0.01884
|
|
35 14D+2 1.22213 0.00000 -0.13061 -2.86435 0.00000
|
|
36 14D-2 -0.03012 0.00000 -1.82107 1.29022 0.00000
|
|
37 15D 0 -0.97020 0.00000 0.15011 0.89762 0.00000
|
|
38 15D+1 0.00000 1.51793 0.00000 0.00000 -0.31737
|
|
39 15D-1 0.00000 -1.57983 0.00000 0.00000 -0.61475
|
|
40 15D+2 1.53220 0.00000 -0.40587 -1.94705 0.00000
|
|
41 15D-2 1.36188 0.00000 -1.14491 0.22520 0.00000
|
|
42 16F 0 0.00000 -0.00430 0.00000 0.00000 0.00093
|
|
43 16F+1 -0.01209 0.00000 -0.00702 0.03062 0.00000
|
|
44 16F-1 0.00420 0.00000 -0.00646 -0.01135 0.00000
|
|
45 16F+2 0.00000 -0.02421 0.00000 0.00000 -0.00583
|
|
46 16F-2 0.00000 0.00464 0.00000 0.00000 0.00355
|
|
47 16F+3 0.03105 0.00000 0.03061 -0.03169 0.00000
|
|
48 16F-3 -0.03192 0.00000 -0.00086 0.02369 0.00000
|
|
49 17F 0 0.00000 0.03623 0.00000 0.00000 -0.00694
|
|
50 17F+1 0.16130 0.00000 0.08372 -0.29515 0.00000
|
|
51 17F-1 -0.04354 0.00000 0.01234 0.08962 0.00000
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54 17F+3 -0.26923 0.00000 -0.20014 0.29815 0.00000
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55 17F-3 0.22309 0.00000 0.05912 -0.23105 0.00000
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56 18F 0 0.00000 0.41569 0.00000 0.00000 0.01240
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57 18F+1 0.46715 0.00000 0.00143 -0.11451 0.00000
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58 18F-1 0.29271 0.00000 -0.56791 -0.08070 0.00000
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59 18F+2 0.00000 -1.73001 0.00000 0.00000 -0.00365
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60 18F-2 0.00000 0.45754 0.00000 0.00000 0.19284
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61 18F+3 0.03649 0.00000 1.58310 0.30286 0.00000
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62 18F-3 -0.51077 0.00000 1.59027 0.08089 0.00000
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63 19G 0 0.00831 0.00000 0.00492 -0.00987 0.00000
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64 19G+1 0.00000 0.00175 0.00000 0.00000 -0.00244
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65 19G-1 0.00000 -0.00675 0.00000 0.00000 -0.00052
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66 19G+2 -0.00968 0.00000 -0.00507 0.01776 0.00000
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67 19G-2 0.00812 0.00000 0.00347 -0.00652 0.00000
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69 19G-3 0.00000 -0.00532 0.00000 0.00000 0.00162
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71 19G-4 -0.00527 0.00000 0.00321 0.01679 0.00000
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72 20G 0 0.02571 0.00000 0.00565 -0.04013 0.00000
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73 20G+1 0.00000 -0.07462 0.00000 0.00000 0.02402
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74 20G-1 0.00000 0.05526 0.00000 0.00000 -0.00007
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75 20G+2 -0.03237 0.00000 0.01202 0.04200 0.00000
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76 20G-2 -0.01950 0.00000 0.03933 -0.02534 0.00000
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77 20G+3 0.00000 0.05931 0.00000 0.00000 -0.00714
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78 20G-3 0.00000 0.00193 0.00000 0.00000 -0.01119
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80 20G-4 -0.05263 0.00000 -0.12792 0.05683 0.00000
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82 21H+1 -0.00379 0.00000 0.00192 0.00148 0.00000
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86 21H+3 0.00289 0.00000 -0.00962 -0.00435 0.00000
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87 21H-3 0.00318 0.00000 -0.00820 -0.00008 0.00000
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90 21H+5 -0.01360 0.00000 0.01882 0.00524 0.00000
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91 21H-5 -0.00123 0.00000 0.01279 -0.00512 0.00000
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92 2 H 1S -0.00849 0.00000 -0.00982 0.01255 0.00000
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93 2S 1.63790 0.00000 0.99616 -2.96461 0.00000
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94 3S -12.50569 0.00000 -5.50873 17.90903 0.00000
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95 4S -4.24340 0.00000 -1.52300 9.03346 0.00000
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96 5S 0.02695 0.00000 0.00473 0.14350 0.00000
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97 6PX 0.01394 0.00000 -0.00802 -0.01073 0.00000
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98 6PY 0.02316 0.00000 -0.03590 0.00469 0.00000
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99 6PZ 0.00000 0.03254 0.00000 0.00000 -0.00053
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100 7PX 0.19685 0.00000 0.20099 -0.32783 0.00000
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101 7PY -0.23415 0.00000 0.22965 0.05535 0.00000
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102 7PZ 0.00000 -0.22824 0.00000 0.00000 0.00459
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103 8PX -6.30796 0.00000 -3.93923 9.51677 0.00000
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104 8PY 3.02065 0.00000 -2.64521 -2.50018 0.00000
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105 8PZ 0.00000 2.81444 0.00000 0.00000 -0.16713
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106 9PX -3.32824 0.00000 -1.86958 6.32405 0.00000
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107 9PY 0.73610 0.00000 -1.28266 -2.06995 0.00000
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108 9PZ 0.00000 1.04286 0.00000 0.00000 0.00754
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109 10D 0 -0.04603 0.00000 -0.00784 0.03870 0.00000
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110 10D+1 0.00000 0.00294 0.00000 0.00000 0.00900
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111 10D-1 0.00000 0.00505 0.00000 0.00000 0.03266
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112 10D+2 0.05619 0.00000 0.02795 -0.06197 0.00000
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113 10D-2 -0.03991 0.00000 -0.01648 0.03166 0.00000
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114 11D 0 0.53525 0.00000 0.17392 -0.62215 0.00000
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115 11D+1 0.00000 0.09200 0.00000 0.00000 -0.05306
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116 11D-1 0.00000 -0.05566 0.00000 0.00000 -0.17513
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117 11D+2 -0.74080 0.00000 -0.42071 0.98132 0.00000
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118 11D-2 0.45330 0.00000 0.03060 -0.49079 0.00000
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119 12D 0 1.03718 0.00000 0.59224 -2.01408 0.00000
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120 12D+1 0.00000 1.91731 0.00000 0.00000 -0.02671
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121 12D-1 0.00000 -0.45717 0.00000 0.00000 0.12838
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122 12D+2 -1.69676 0.00000 -2.14428 2.83316 0.00000
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123 12D-2 1.59593 0.00000 -1.74496 -1.81535 0.00000
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124 13F 0 0.00000 -0.03180 0.00000 0.00000 0.10108
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125 13F+1 0.04975 0.00000 0.03565 -0.08276 0.00000
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126 13F-1 0.01292 0.00000 0.00987 -0.00347 0.00000
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127 13F+2 0.00000 0.01569 0.00000 0.00000 0.07828
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128 13F-2 0.00000 -0.00665 0.00000 0.00000 -0.03920
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129 13F+3 -0.01754 0.00000 -0.03986 0.06908 0.00000
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130 13F-3 0.04282 0.00000 -0.02044 -0.06236 0.00000
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131 14F 0 0.00000 -0.05319 0.00000 0.00000 -0.72683
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132 14F+1 0.32668 0.00000 0.10804 -0.36413 0.00000
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133 14F-1 -0.31254 0.00000 -0.00025 0.24911 0.00000
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134 14F+2 0.00000 0.21190 0.00000 0.00000 -0.61818
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135 14F-2 0.00000 -0.13399 0.00000 0.00000 0.31691
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136 14F+3 -0.46475 0.00000 -0.43668 0.51583 0.00000
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137 14F-3 0.35474 0.00000 -0.07464 -0.38863 0.00000
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138 15G 0 -0.01878 0.00000 -0.00861 0.02579 0.00000
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139 15G+1 0.00000 -0.02001 0.00000 0.00000 0.00427
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140 15G-1 0.00000 0.00454 0.00000 0.00000 -0.00356
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141 15G+2 0.02457 0.00000 0.01859 -0.03538 0.00000
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142 15G-2 -0.01724 0.00000 0.00494 0.01697 0.00000
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143 15G+3 0.00000 0.01456 0.00000 0.00000 -0.00060
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144 15G-3 0.00000 -0.01525 0.00000 0.00000 0.00311
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145 15G+4 -0.01753 0.00000 -0.04010 0.03596 0.00000
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146 15G-4 0.03359 0.00000 -0.00782 -0.04554 0.00000
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147 3 Cl 1S 0.01798 0.00000 -0.00398 0.00973 0.00000
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148 2S -0.04300 0.00000 -0.00115 -0.01990 0.00000
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149 3S 0.05239 0.00000 -0.04629 0.04069 0.00000
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150 4S -0.62627 0.00000 -0.12643 -0.24537 0.00000
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151 5S 2.68219 0.00000 0.22374 1.13165 0.00000
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152 6S -1.93375 0.00000 0.25011 -0.56002 0.00000
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153 7S -2.89819 0.00000 -0.49277 -2.03509 0.00000
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154 8PX -0.00213 0.00000 0.00607 0.01606 0.00000
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155 8PY -0.01093 0.00000 0.00480 -0.01219 0.00000
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156 8PZ 0.00000 0.00993 0.00000 0.00000 -0.02264
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157 9PX 0.01833 0.00000 -0.02500 -0.06597 0.00000
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158 9PY 0.02013 0.00000 -0.01912 0.03708 0.00000
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159 9PZ 0.00000 -0.05216 0.00000 0.00000 0.09918
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160 10PX 0.12390 0.00000 -0.06157 -0.21663 0.00000
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161 10PY -0.13424 0.00000 -0.08157 0.01503 0.00000
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162 10PZ 0.00000 -0.23725 0.00000 0.00000 0.35216
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163 11PX -0.53889 0.00000 -0.25372 0.09649 0.00000
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164 11PY 1.60816 0.00000 0.33116 0.71627 0.00000
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165 11PZ 0.00000 0.58006 0.00000 0.00000 -0.17474
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166 12PX 1.43938 0.00000 0.85517 0.03502 0.00000
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167 12PY -4.60985 0.00000 -0.54036 -2.47482 0.00000
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168 12PZ 0.00000 -1.24810 0.00000 0.00000 -0.36229
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169 13PX 0.10810 0.00000 0.13285 0.11226 0.00000
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170 13PY -0.57626 0.00000 -0.15351 -0.47460 0.00000
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171 13PZ 0.00000 -0.07666 0.00000 0.00000 -0.09255
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172 14D 0 1.72844 0.00000 0.20586 0.95419 0.00000
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173 14D+1 0.00000 -0.02595 0.00000 0.00000 0.14449
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174 14D-1 0.00000 -1.54870 0.00000 0.00000 -0.60373
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175 14D+2 2.72129 0.00000 0.66040 1.64859 0.00000
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176 14D-2 1.79711 0.00000 1.14581 0.19933 0.00000
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177 15D 0 -0.41450 0.00000 0.13502 -0.05077 0.00000
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178 15D+1 0.00000 0.07163 0.00000 0.00000 -0.01018
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179 15D-1 0.00000 0.60599 0.00000 0.00000 -0.10542
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180 15D+2 -0.57209 0.00000 -0.45332 -0.72942 0.00000
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181 15D-2 -0.47595 0.00000 -0.21583 -0.01191 0.00000
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182 16D 0 0.19125 0.00000 -0.15005 -0.09513 0.00000
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183 16D+1 0.00000 -0.07845 0.00000 0.00000 -0.03536
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184 16D-1 0.00000 -0.47481 0.00000 0.00000 0.21784
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185 16D+2 0.21481 0.00000 0.40153 0.48620 0.00000
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186 16D-2 0.29787 0.00000 0.08996 -0.13674 0.00000
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187 17D 0 0.01783 0.00000 -0.00679 -0.01288 0.00000
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188 17D+1 0.00000 -0.00637 0.00000 0.00000 -0.00966
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189 17D-1 0.00000 -0.04830 0.00000 0.00000 0.03416
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190 17D+2 0.01907 0.00000 0.05058 0.04114 0.00000
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191 17D-2 0.02807 0.00000 0.01542 -0.03406 0.00000
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192 18F 0 0.00000 0.60007 0.00000 0.00000 0.46839
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193 18F+1 -0.31319 0.00000 -0.26436 -0.09664 0.00000
|
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194 18F-1 1.04648 0.00000 0.18255 0.60880 0.00000
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195 18F+2 0.00000 0.74821 0.00000 0.00000 0.47402
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196 18F-2 0.00000 0.04216 0.00000 0.00000 0.30297
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197 18F+3 -1.26276 0.00000 -0.75058 -0.19757 0.00000
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198 18F-3 1.08767 0.00000 0.21415 0.52835 0.00000
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199 19F 0 0.00000 0.09888 0.00000 0.00000 -0.19747
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200 19F+1 0.00850 0.00000 0.01696 0.04874 0.00000
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201 19F-1 0.00037 0.00000 0.02533 -0.11655 0.00000
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202 19F+2 0.00000 0.18748 0.00000 0.00000 -0.15738
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203 19F-2 0.00000 -0.06130 0.00000 0.00000 -0.14365
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204 19F+3 0.03602 0.00000 -0.04119 0.14891 0.00000
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205 19F-3 -0.05826 0.00000 0.33599 0.07054 0.00000
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206 20F 0 0.00000 -0.01641 0.00000 0.00000 0.04412
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207 20F+1 0.00690 0.00000 0.00477 -0.02860 0.00000
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208 20F-1 -0.01405 0.00000 -0.02909 0.00239 0.00000
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209 20F+2 0.00000 -0.01874 0.00000 0.00000 0.03631
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210 20F-2 0.00000 -0.00606 0.00000 0.00000 0.04336
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211 20F+3 0.00198 0.00000 0.04401 -0.07246 0.00000
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212 20F-3 -0.01003 0.00000 -0.04866 -0.02606 0.00000
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213 21G 0 -0.41673 0.00000 -0.02034 -0.16040 0.00000
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214 21G+1 0.00000 -0.02710 0.00000 0.00000 -0.17130
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215 21G-1 0.00000 0.66314 0.00000 0.00000 0.38668
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216 21G+2 -0.55537 0.00000 -0.07859 -0.23738 0.00000
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217 21G-2 -0.27831 0.00000 -0.23529 -0.21717 0.00000
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218 21G+3 0.00000 0.03728 0.00000 0.00000 -0.29870
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219 21G-3 0.00000 0.69184 0.00000 0.00000 0.16769
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220 21G+4 -0.39620 0.00000 -0.47499 -0.25314 0.00000
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221 21G-4 -0.96279 0.00000 -0.37200 -0.23186 0.00000
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222 22G 0 0.05442 0.00000 0.00177 0.02414 0.00000
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223 22G+1 0.00000 0.00145 0.00000 0.00000 0.00679
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224 22G-1 0.00000 -0.08295 0.00000 0.00000 -0.02116
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225 22G+2 0.07140 0.00000 0.01144 0.03543 0.00000
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226 22G-2 0.03704 0.00000 0.02001 0.02031 0.00000
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227 22G+3 0.00000 -0.00328 0.00000 0.00000 0.01903
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228 22G-3 0.00000 -0.08717 0.00000 0.00000 -0.01679
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229 22G+4 0.04935 0.00000 0.06965 0.04913 0.00000
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230 22G-4 0.11461 0.00000 0.03186 0.02752 0.00000
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231 23H 0 0.00000 -0.01060 0.00000 0.00000 0.03153
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232 23H+1 0.00740 0.00000 0.00658 -0.02010 0.00000
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233 23H-1 -0.00856 0.00000 -0.01435 -0.00022 0.00000
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234 23H+2 0.00000 -0.00787 0.00000 0.00000 0.02040
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235 23H-2 0.00000 -0.00132 0.00000 0.00000 0.04171
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236 23H+3 0.01183 0.00000 0.02414 -0.04842 0.00000
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237 23H-3 -0.00312 0.00000 -0.01426 -0.00918 0.00000
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238 23H+4 0.00000 0.01115 0.00000 0.00000 -0.01350
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239 23H-4 0.00000 -0.01754 0.00000 0.00000 0.03259
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240 23H+5 -0.01548 0.00000 0.07496 -0.03733 0.00000
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|
241 23H-5 -0.01664 0.00000 0.00925 -0.02441 0.00000
|
|
96 97 98 99 100
|
|
V V V V V
|
|
Eigenvalues -- 3.92748 4.00375 4.03549 4.12729 4.28712
|
|
1 1 O 1S 0.02919 -0.03537 0.00000 -0.02012 0.00000
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2 2S -0.02307 0.04309 0.00000 0.03469 0.00000
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3 3S 0.17072 -0.17403 0.00000 -0.07062 0.00000
|
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4 4S -1.47010 2.64306 0.00000 2.11677 0.00000
|
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5 5S 5.21197 -12.46328 0.00000 -12.04779 0.00000
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|
6 6S 4.41542 -6.23919 0.00000 -10.19368 0.00000
|
|
7 7PX -0.02575 0.07455 0.00000 0.07385 0.00000
|
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8 7PY 0.00777 -0.00405 0.00000 0.00456 0.00000
|
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9 7PZ 0.00000 0.00000 -0.00093 0.00000 -0.04526
|
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10 8PX 0.00708 -0.04993 0.00000 -0.13723 0.00000
|
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11 8PY -0.00222 0.05536 0.00000 0.07807 0.00000
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12 8PZ 0.00000 0.00000 0.00022 0.00000 -0.14677
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13 9PX -1.16379 2.65862 0.00000 3.07599 0.00000
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14 9PY 0.42758 -0.58432 0.00000 -0.62052 0.00000
|
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15 9PZ 0.00000 0.00000 -0.03019 0.00000 -0.23274
|
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16 10PX -2.22007 9.91748 0.00000 9.88846 0.00000
|
|
17 10PY -0.59779 -2.69105 0.00000 -0.35263 0.00000
|
|
18 10PZ 0.00000 0.00000 0.34929 0.00000 0.39306
|
|
19 11PX 0.08096 0.54243 0.00000 1.36561 0.00000
|
|
20 11PY -0.49932 -0.09148 0.00000 0.08627 0.00000
|
|
21 11PZ 0.00000 0.00000 0.07555 0.00000 -0.03397
|
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22 12D 0 -0.01100 0.02262 0.00000 0.01629 0.00000
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23 12D+1 0.00000 0.00000 -0.00248 0.00000 0.00837
|
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24 12D-1 0.00000 0.00000 0.00526 0.00000 -0.00350
|
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25 12D+2 0.00791 -0.02398 0.00000 -0.02560 0.00000
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26 12D-2 -0.00850 0.02175 0.00000 -0.00128 0.00000
|
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27 13D 0 0.03464 -0.09255 0.00000 -0.07412 0.00000
|
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28 13D+1 0.00000 0.00000 -0.00001 0.00000 -0.04761
|
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29 13D-1 0.00000 0.00000 -0.01472 0.00000 -0.01231
|
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30 13D+2 -0.01434 0.09215 0.00000 0.11340 0.00000
|
|
31 13D-2 0.04090 -0.08101 0.00000 0.00818 0.00000
|
|
32 14D 0 -0.51807 1.35937 0.00000 1.24989 0.00000
|
|
33 14D+1 0.00000 0.00000 -0.06679 0.00000 0.40013
|
|
34 14D-1 0.00000 0.00000 0.13323 0.00000 -0.11694
|
|
35 14D+2 0.66956 -1.87863 0.00000 -2.13443 0.00000
|
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36 14D-2 -0.42810 1.17788 0.00000 0.43088 0.00000
|
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37 15D 0 -0.82957 1.58947 0.00000 1.74529 0.00000
|
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38 15D+1 0.00000 0.00000 -0.17738 0.00000 0.19960
|
|
39 15D-1 0.00000 0.00000 -0.02382 0.00000 -0.79713
|
|
40 15D+2 -0.07320 -2.69238 0.00000 -2.73128 0.00000
|
|
41 15D-2 -1.62498 0.62360 0.00000 0.21933 0.00000
|
|
42 16F 0 0.00000 0.00000 -0.00202 0.00000 -0.01855
|
|
43 16F+1 0.00343 0.00439 0.00000 0.00901 0.00000
|
|
44 16F-1 0.00470 0.00463 0.00000 -0.00290 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00217 0.00000 -0.00385
|
|
46 16F-2 0.00000 0.00000 0.00229 0.00000 -0.00420
|
|
47 16F+3 -0.00409 -0.01218 0.00000 -0.00955 0.00000
|
|
48 16F-3 0.00664 0.00426 0.00000 0.00500 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00958 0.00000 0.10047
|
|
50 17F+1 0.00821 -0.10116 0.00000 -0.12647 0.00000
|
|
51 17F-1 -0.03325 -0.00424 0.00000 0.02882 0.00000
|
|
52 17F+2 0.00000 0.00000 -0.00913 0.00000 0.00961
|
|
53 17F-2 0.00000 0.00000 -0.00587 0.00000 0.02758
|
|
54 17F+3 -0.00100 0.14357 0.00000 0.14020 0.00000
|
|
55 17F-3 -0.01131 -0.07293 0.00000 -0.07020 0.00000
|
|
56 18F 0 0.00000 0.00000 -0.11463 0.00000 -0.31590
|
|
57 18F+1 0.31506 -1.08258 0.00000 -0.90408 0.00000
|
|
58 18F-1 0.19098 0.48815 0.00000 -0.02427 0.00000
|
|
59 18F+2 0.00000 0.00000 0.08344 0.00000 -0.63492
|
|
60 18F-2 0.00000 0.00000 -0.04652 0.00000 0.01239
|
|
61 18F+3 -0.57766 0.63622 0.00000 1.27985 0.00000
|
|
62 18F-3 1.04020 -0.64801 0.00000 0.01522 0.00000
|
|
63 19G 0 0.00224 0.00003 0.00000 -0.00624 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00315 0.00000 0.00271
|
|
65 19G-1 0.00000 0.00000 0.00153 0.00000 0.00431
|
|
66 19G+2 -0.00391 0.00380 0.00000 0.00387 0.00000
|
|
67 19G-2 -0.00448 -0.00606 0.00000 -0.00190 0.00000
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68 19G+3 0.00000 0.00000 0.00401 0.00000 -0.00207
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69 19G-3 0.00000 0.00000 -0.00332 0.00000 0.00262
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70 19G+4 -0.00065 -0.00606 0.00000 0.00026 0.00000
|
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71 19G-4 -0.00195 0.00472 0.00000 0.00753 0.00000
|
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72 20G 0 -0.00236 -0.06523 0.00000 -0.02822 0.00000
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73 20G+1 0.00000 0.00000 -0.02009 0.00000 -0.06523
|
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74 20G-1 0.00000 0.00000 -0.01383 0.00000 -0.02782
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75 20G+2 0.01430 0.05992 0.00000 0.07809 0.00000
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76 20G-2 0.04767 -0.00149 0.00000 -0.01013 0.00000
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77 20G+3 0.00000 0.00000 -0.02137 0.00000 0.04924
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78 20G-3 0.00000 0.00000 0.02744 0.00000 -0.04913
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79 20G+4 0.00620 -0.02837 0.00000 -0.11860 0.00000
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80 20G-4 -0.02872 0.04683 0.00000 0.00407 0.00000
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81 21H 0 0.00000 0.00000 0.00063 0.00000 -0.00313
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82 21H+1 -0.00172 0.00919 0.00000 0.01013 0.00000
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83 21H-1 -0.00255 -0.00396 0.00000 -0.00183 0.00000
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84 21H+2 0.00000 0.00000 0.00013 0.00000 0.00887
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85 21H-2 0.00000 0.00000 0.00341 0.00000 -0.00131
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86 21H+3 0.00595 -0.00302 0.00000 -0.01067 0.00000
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87 21H-3 -0.00058 0.00984 0.00000 0.00187 0.00000
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88 21H+4 0.00000 0.00000 -0.00239 0.00000 -0.00491
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89 21H-4 0.00000 0.00000 -0.00071 0.00000 0.00419
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90 21H+5 0.00696 0.00634 0.00000 0.01190 0.00000
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91 21H-5 0.01167 -0.00771 0.00000 0.00045 0.00000
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92 2 H 1S 0.01818 -0.01744 0.00000 -0.01381 0.00000
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93 2S -0.44397 -0.07524 0.00000 -0.55583 0.00000
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94 3S -4.08511 14.45965 0.00000 14.24292 0.00000
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95 4S -2.71821 4.36162 0.00000 8.62347 0.00000
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96 5S 0.29757 -0.15903 0.00000 -0.15205 0.00000
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97 6PX -0.00229 0.00102 0.00000 -0.00598 0.00000
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98 6PY -0.00570 -0.00448 0.00000 -0.00845 0.00000
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99 6PZ 0.00000 0.00000 -0.00541 0.00000 -0.00360
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100 7PX 0.08380 -0.21465 0.00000 -0.17466 0.00000
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101 7PY 0.04169 0.07967 0.00000 0.12443 0.00000
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102 7PZ 0.00000 0.00000 0.03237 0.00000 -0.01285
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103 8PX -2.57872 7.11101 0.00000 6.70032 0.00000
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|
104 8PY -0.29233 -1.50314 0.00000 -2.90741 0.00000
|
|
105 8PZ 0.00000 0.00000 -0.21297 0.00000 0.48879
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|
106 9PX -1.27367 2.97918 0.00000 4.51153 0.00000
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107 9PY 0.54403 0.03722 0.00000 -2.08120 0.00000
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108 9PZ 0.00000 0.00000 -0.27027 0.00000 0.17695
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109 10D 0 -0.02852 0.01403 0.00000 0.03293 0.00000
|
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110 10D+1 0.00000 0.00000 -0.00416 0.00000 -0.01953
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111 10D-1 0.00000 0.00000 -0.00090 0.00000 0.00889
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112 10D+2 0.03040 -0.06370 0.00000 -0.04991 0.00000
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113 10D-2 0.00233 0.03950 0.00000 0.03304 0.00000
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|
114 11D 0 0.24542 -0.37440 0.00000 -0.46595 0.00000
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115 11D+1 0.00000 0.00000 0.01679 0.00000 0.16462
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116 11D-1 0.00000 0.00000 0.00644 0.00000 -0.06571
|
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117 11D+2 -0.32856 0.80822 0.00000 0.70779 0.00000
|
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118 11D-2 0.02009 -0.42543 0.00000 -0.45183 0.00000
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119 12D 0 0.34219 -0.84126 0.00000 -1.19839 0.00000
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|
120 12D+1 0.00000 0.00000 -0.21864 0.00000 0.34778
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|
121 12D-1 0.00000 0.00000 0.07151 0.00000 -0.07042
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|
122 12D+2 -0.49662 1.59102 0.00000 1.09500 0.00000
|
|
123 12D-2 0.03779 -0.25371 0.00000 -1.74783 0.00000
|
|
124 13F 0 0.00000 0.00000 -0.00015 0.00000 -0.01020
|
|
125 13F+1 0.01871 0.01370 0.00000 -0.00073 0.00000
|
|
126 13F-1 0.09764 0.07385 0.00000 0.00242 0.00000
|
|
127 13F+2 0.00000 0.00000 0.00032 0.00000 -0.01016
|
|
128 13F-2 0.00000 0.00000 0.01802 0.00000 0.00909
|
|
129 13F+3 0.03350 0.03170 0.00000 0.02977 0.00000
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|
130 13F-3 0.00043 0.00442 0.00000 -0.02660 0.00000
|
|
131 14F 0 0.00000 0.00000 0.00758 0.00000 -0.09016
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|
132 14F+1 0.01157 -0.67930 0.00000 -0.57549 0.00000
|
|
133 14F-1 -0.71978 -0.43555 0.00000 0.18632 0.00000
|
|
134 14F+2 0.00000 0.00000 -0.03343 0.00000 0.26080
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|
135 14F-2 0.00000 0.00000 -0.15476 0.00000 -0.19205
|
|
136 14F+3 -0.54215 0.31811 0.00000 0.19086 0.00000
|
|
137 14F-3 0.05976 -0.42387 0.00000 -0.50973 0.00000
|
|
138 15G 0 -0.00132 0.01406 0.00000 0.01587 0.00000
|
|
139 15G+1 0.00000 0.00000 0.00011 0.00000 -0.01492
|
|
140 15G-1 0.00000 0.00000 0.00102 0.00000 0.00243
|
|
141 15G+2 0.00355 -0.01753 0.00000 -0.01585 0.00000
|
|
142 15G-2 0.00112 0.00784 0.00000 0.01638 0.00000
|
|
143 15G+3 0.00000 0.00000 -0.00325 0.00000 0.00956
|
|
144 15G-3 0.00000 0.00000 -0.00229 0.00000 -0.01151
|
|
145 15G+4 -0.01116 0.01292 0.00000 -0.00039 0.00000
|
|
146 15G-4 0.00394 -0.01187 0.00000 -0.03093 0.00000
|
|
147 3 Cl 1S -0.00744 -0.00667 0.00000 -0.00592 0.00000
|
|
148 2S 0.00307 0.00718 0.00000 0.00382 0.00000
|
|
149 3S -0.07644 -0.05021 0.00000 -0.04747 0.00000
|
|
150 4S -0.19906 0.00473 0.00000 0.01200 0.00000
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|
151 5S 0.83108 -0.11658 0.00000 -0.41352 0.00000
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|
152 6S -1.35720 -0.52099 0.00000 0.78393 0.00000
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|
153 7S -1.25471 0.69016 0.00000 0.01189 0.00000
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|
154 8PX 0.00239 -0.01990 0.00000 0.00835 0.00000
|
|
155 8PY 0.02066 0.01414 0.00000 -0.01063 0.00000
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|
156 8PZ 0.00000 0.00000 -0.00046 0.00000 0.08086
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|
157 9PX -0.01757 0.08488 0.00000 -0.03771 0.00000
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158 9PY -0.07056 -0.05320 0.00000 0.04778 0.00000
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159 9PZ 0.00000 0.00000 0.00233 0.00000 -0.39659
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160 10PX -0.10807 0.29007 0.00000 -0.14009 0.00000
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161 10PY -0.17099 -0.14177 0.00000 0.18278 0.00000
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162 10PZ 0.00000 0.00000 0.00983 0.00000 -1.70864
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163 11PX 0.38648 -0.02591 0.00000 0.07376 0.00000
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164 11PY 0.14673 -0.23189 0.00000 -0.28261 0.00000
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165 11PZ 0.00000 0.00000 -0.00592 0.00000 2.27647
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166 12PX -0.95244 -0.67323 0.00000 0.03806 0.00000
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167 12PY -1.88162 0.16128 0.00000 0.51901 0.00000
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168 12PZ 0.00000 0.00000 -0.03336 0.00000 -1.92065
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169 13PX -0.12658 -0.14362 0.00000 0.08180 0.00000
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170 13PY -0.20378 0.25229 0.00000 -0.13483 0.00000
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171 13PZ 0.00000 0.00000 -0.00701 0.00000 0.45539
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172 14D 0 0.52539 -0.49193 0.00000 0.65941 0.00000
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173 14D+1 0.00000 0.00000 -0.71441 0.00000 -0.02079
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174 14D-1 0.00000 0.00000 -0.03819 0.00000 -0.17326
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|
175 14D+2 0.89811 -0.01118 0.00000 -0.30573 0.00000
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|
176 14D-2 -1.40370 -1.02842 0.00000 0.26544 0.00000
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177 15D 0 -0.15947 0.76953 0.00000 -1.41464 0.00000
|
|
178 15D+1 0.00000 0.00000 1.69006 0.00000 0.01423
|
|
179 15D-1 0.00000 0.00000 0.01067 0.00000 -1.24682
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180 15D+2 0.35621 -0.08961 0.00000 0.48801 0.00000
|
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181 15D-2 0.91446 0.21195 0.00000 -0.13783 0.00000
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|
182 16D 0 0.26768 -0.56124 0.00000 1.08306 0.00000
|
|
183 16D+1 0.00000 0.00000 -1.39089 0.00000 -0.00769
|
|
184 16D-1 0.00000 0.00000 -0.01154 0.00000 0.96500
|
|
185 16D+2 -0.14541 0.16694 0.00000 -0.39784 0.00000
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186 16D-2 -0.68143 -0.03887 0.00000 0.05448 0.00000
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187 17D 0 0.04297 -0.04006 0.00000 0.08989 0.00000
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188 17D+1 0.00000 0.00000 -0.11932 0.00000 -0.00008
|
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189 17D-1 0.00000 0.00000 -0.00151 0.00000 0.08632
|
|
190 17D+2 0.01759 0.01911 0.00000 -0.03794 0.00000
|
|
191 17D-2 -0.05829 0.00941 0.00000 0.00313 0.00000
|
|
192 18F 0 0.00000 0.00000 -0.01567 0.00000 0.28834
|
|
193 18F+1 0.23736 0.26477 0.00000 -0.08254 0.00000
|
|
194 18F-1 0.15478 -0.16133 0.00000 0.14104 0.00000
|
|
195 18F+2 0.00000 0.00000 0.02847 0.00000 0.38642
|
|
196 18F-2 0.00000 0.00000 -0.06667 0.00000 -0.03555
|
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197 18F+3 0.63537 0.74058 0.00000 -0.08817 0.00000
|
|
198 18F-3 0.52491 0.13667 0.00000 -0.08414 0.00000
|
|
199 19F 0 0.00000 0.00000 0.02098 0.00000 0.10862
|
|
200 19F+1 -0.04849 -0.08183 0.00000 0.01966 0.00000
|
|
201 19F-1 0.18069 0.04135 0.00000 -0.15894 0.00000
|
|
202 19F+2 0.00000 0.00000 -0.01545 0.00000 0.12812
|
|
203 19F-2 0.00000 0.00000 0.05515 0.00000 0.01744
|
|
204 19F+3 0.06523 -0.21389 0.00000 -0.06953 0.00000
|
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205 19F-3 0.08887 -0.08477 0.00000 0.08942 0.00000
|
|
206 20F 0 0.00000 0.00000 0.00006 0.00000 0.02831
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|
207 20F+1 0.00123 0.01880 0.00000 -0.00149 0.00000
|
|
208 20F-1 -0.04186 -0.02028 0.00000 -0.00103 0.00000
|
|
209 20F+2 0.00000 0.00000 -0.00285 0.00000 0.03619
|
|
210 20F-2 0.00000 0.00000 -0.00135 0.00000 -0.00387
|
|
211 20F+3 -0.00978 0.02482 0.00000 -0.00594 0.00000
|
|
212 20F-3 -0.04133 0.02322 0.00000 0.00941 0.00000
|
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213 21G 0 -0.00651 0.07357 0.00000 -0.01086 0.00000
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214 21G+1 0.00000 0.00000 0.01869 0.00000 0.01758
|
|
215 21G-1 0.00000 0.00000 -0.01635 0.00000 0.35127
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216 21G+2 -0.14530 0.03412 0.00000 0.00147 0.00000
|
|
217 21G-2 0.19470 0.23667 0.00000 -0.08146 0.00000
|
|
218 21G+3 0.00000 0.00000 0.01980 0.00000 0.02940
|
|
219 21G-3 0.00000 0.00000 -0.00094 0.00000 0.32339
|
|
220 21G+4 -0.33592 -0.13913 0.00000 -0.07779 0.00000
|
|
221 21G-4 0.37636 0.18329 0.00000 -0.16338 0.00000
|
|
222 22G 0 -0.00124 -0.00050 0.00000 0.00415 0.00000
|
|
223 22G+1 0.00000 0.00000 0.00006 0.00000 0.00115
|
|
224 22G-1 0.00000 0.00000 0.00119 0.00000 -0.03323
|
|
225 22G+2 0.00089 0.00103 0.00000 0.00745 0.00000
|
|
226 22G-2 -0.01836 -0.01163 0.00000 0.00977 0.00000
|
|
227 22G+3 0.00000 0.00000 -0.00119 0.00000 -0.00035
|
|
228 22G-3 0.00000 0.00000 0.00341 0.00000 -0.02735
|
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229 22G+4 0.02039 0.00979 0.00000 0.01996 0.00000
|
|
230 22G-4 -0.05822 -0.00626 0.00000 0.02951 0.00000
|
|
231 23H 0 0.00000 0.00000 -0.00340 0.00000 0.01612
|
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232 23H+1 0.00634 0.01403 0.00000 -0.00257 0.00000
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|
233 23H-1 -0.02171 0.00219 0.00000 0.00897 0.00000
|
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234 23H+2 0.00000 0.00000 -0.00428 0.00000 0.02534
|
|
235 23H-2 0.00000 0.00000 -0.00133 0.00000 -0.00712
|
|
236 23H+3 0.00129 0.01667 0.00000 -0.00861 0.00000
|
|
237 23H-3 0.00143 0.01679 0.00000 0.00023 0.00000
|
|
238 23H+4 0.00000 0.00000 -0.00551 0.00000 0.02424
|
|
239 23H-4 0.00000 0.00000 0.00279 0.00000 -0.00552
|
|
240 23H+5 -0.01069 -0.05027 0.00000 -0.02234 0.00000
|
|
241 23H-5 -0.01194 0.03808 0.00000 0.02052 0.00000
|
|
101 102 103 104 105
|
|
V V V V V
|
|
Eigenvalues -- 4.30298 4.32778 4.41357 4.49537 4.50030
|
|
1 1 O 1S -0.01930 0.00555 0.00000 0.01307 0.00000
|
|
2 2S -0.00161 -0.00049 0.00000 0.00335 0.00000
|
|
3 3S -0.18519 0.04725 0.00000 0.12975 0.00000
|
|
4 4S 0.98084 -0.03309 0.00000 -0.33289 0.00000
|
|
5 5S -1.66315 -1.11123 0.00000 -1.13068 0.00000
|
|
6 6S -2.60955 1.48214 0.00000 -1.12448 0.00000
|
|
7 7PX -0.00612 -0.00847 0.00000 0.00738 0.00000
|
|
8 7PY 0.03907 -0.00087 0.00000 -0.01413 0.00000
|
|
9 7PZ 0.00000 0.00000 0.02377 0.00000 0.13471
|
|
10 8PX -0.06746 -0.05703 0.00000 -0.07638 0.00000
|
|
11 8PY 0.21774 0.04557 0.00000 -0.08869 0.00000
|
|
12 8PZ 0.00000 0.00000 0.02150 0.00000 0.59538
|
|
13 9PX 0.38542 0.25707 0.00000 0.62194 0.00000
|
|
14 9PY -0.57826 -0.22841 0.00000 0.23932 0.00000
|
|
15 9PZ 0.00000 0.00000 0.25889 0.00000 0.15637
|
|
16 10PX -1.43787 0.94814 0.00000 2.56258 0.00000
|
|
17 10PY 4.78470 -0.32664 0.00000 -0.82137 0.00000
|
|
18 10PZ 0.00000 0.00000 -0.06506 0.00000 3.60702
|
|
19 11PX -0.12823 -0.23698 0.00000 0.43809 0.00000
|
|
20 11PY 0.62138 -0.20304 0.00000 -0.15518 0.00000
|
|
21 11PZ 0.00000 0.00000 -0.03818 0.00000 -0.15655
|
|
22 12D 0 0.00205 0.00045 0.00000 -0.01973 0.00000
|
|
23 12D+1 0.00000 0.00000 -0.00630 0.00000 -0.04022
|
|
24 12D-1 0.00000 0.00000 -0.00468 0.00000 0.01223
|
|
25 12D+2 0.02237 0.00912 0.00000 -0.01707 0.00000
|
|
26 12D-2 -0.00691 0.00502 0.00000 -0.00028 0.00000
|
|
27 13D 0 -0.01507 -0.00735 0.00000 0.04651 0.00000
|
|
28 13D+1 0.00000 0.00000 0.03173 0.00000 0.22751
|
|
29 13D-1 0.00000 0.00000 0.05478 0.00000 -0.07502
|
|
30 13D+2 -0.06433 -0.02732 0.00000 0.07730 0.00000
|
|
31 13D-2 0.02576 -0.04358 0.00000 -0.02646 0.00000
|
|
32 14D 0 0.02103 0.15463 0.00000 -0.32921 0.00000
|
|
33 14D+1 0.00000 0.00000 -0.27576 0.00000 -2.08278
|
|
34 14D-1 0.00000 0.00000 -0.07366 0.00000 0.63006
|
|
35 14D+2 0.23744 0.05424 0.00000 -0.88827 0.00000
|
|
36 14D-2 -0.29082 0.35208 0.00000 -0.11289 0.00000
|
|
37 15D 0 0.37654 -0.12418 0.00000 -0.04178 0.00000
|
|
38 15D+1 0.00000 0.00000 -0.43720 0.00000 -0.81705
|
|
39 15D-1 0.00000 0.00000 0.52364 0.00000 -0.57425
|
|
40 15D+2 1.69481 -0.10354 0.00000 -1.10515 0.00000
|
|
41 15D-2 -0.27645 -1.10815 0.00000 -0.95409 0.00000
|
|
42 16F 0 0.00000 0.00000 0.01677 0.00000 0.02978
|
|
43 16F+1 0.00290 0.00196 0.00000 0.00549 0.00000
|
|
44 16F-1 0.00137 -0.00075 0.00000 -0.00319 0.00000
|
|
45 16F+2 0.00000 0.00000 0.01205 0.00000 -0.04953
|
|
46 16F-2 0.00000 0.00000 0.00107 0.00000 0.02078
|
|
47 16F+3 -0.01343 -0.01280 0.00000 -0.01848 0.00000
|
|
48 16F-3 -0.01035 0.00710 0.00000 -0.00074 0.00000
|
|
49 17F 0 0.00000 0.00000 -0.08416 0.00000 -0.19807
|
|
50 17F+1 -0.02623 -0.02960 0.00000 -0.06829 0.00000
|
|
51 17F-1 0.00704 0.01045 0.00000 0.01638 0.00000
|
|
52 17F+2 0.00000 0.00000 -0.04900 0.00000 0.29359
|
|
53 17F-2 0.00000 0.00000 -0.01145 0.00000 -0.12869
|
|
54 17F+3 0.07610 0.07663 0.00000 0.11138 0.00000
|
|
55 17F-3 0.07732 -0.04264 0.00000 0.01831 0.00000
|
|
56 18F 0 0.00000 0.00000 0.32437 0.00000 -0.70054
|
|
57 18F+1 0.24094 -0.11813 0.00000 0.32326 0.00000
|
|
58 18F-1 -0.21860 0.11613 0.00000 -0.17100 0.00000
|
|
59 18F+2 0.00000 0.00000 0.86084 0.00000 0.04061
|
|
60 18F-2 0.00000 0.00000 0.21940 0.00000 -0.33650
|
|
61 18F+3 -0.19655 -0.71482 0.00000 0.16739 0.00000
|
|
62 18F-3 -0.20885 0.17213 0.00000 0.26270 0.00000
|
|
63 19G 0 0.00268 0.00186 0.00000 -0.00512 0.00000
|
|
64 19G+1 0.00000 0.00000 -0.00261 0.00000 -0.00752
|
|
65 19G-1 0.00000 0.00000 -0.01813 0.00000 0.00506
|
|
66 19G+2 0.00567 0.00010 0.00000 0.00262 0.00000
|
|
67 19G-2 -0.00124 -0.00180 0.00000 0.00474 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00205 0.00000 0.00287
|
|
69 19G-3 0.00000 0.00000 -0.00674 0.00000 -0.00584
|
|
70 19G+4 0.00806 -0.00513 0.00000 -0.00020 0.00000
|
|
71 19G-4 0.00398 0.00263 0.00000 0.00402 0.00000
|
|
72 20G 0 -0.01571 -0.02869 0.00000 0.03965 0.00000
|
|
73 20G+1 0.00000 0.00000 0.04682 0.00000 0.26551
|
|
74 20G-1 0.00000 0.00000 0.13678 0.00000 -0.09386
|
|
75 20G+2 -0.03001 0.01507 0.00000 0.00759 0.00000
|
|
76 20G-2 0.02497 -0.00794 0.00000 -0.02968 0.00000
|
|
77 20G+3 0.00000 0.00000 -0.04565 0.00000 -0.16490
|
|
78 20G-3 0.00000 0.00000 0.05589 0.00000 0.15943
|
|
79 20G+4 -0.10227 0.04154 0.00000 -0.05550 0.00000
|
|
80 20G-4 -0.05119 -0.00144 0.00000 -0.00305 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00213 0.00000 0.02039
|
|
82 21H+1 -0.00426 0.00004 0.00000 -0.01563 0.00000
|
|
83 21H-1 0.00391 -0.00111 0.00000 0.00263 0.00000
|
|
84 21H+2 0.00000 0.00000 -0.00547 0.00000 -0.02125
|
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85 21H-2 0.00000 0.00000 -0.00418 0.00000 0.01263
|
|
86 21H+3 -0.00002 0.00433 0.00000 0.00554 0.00000
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87 21H-3 -0.00090 0.00250 0.00000 -0.00302 0.00000
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88 21H+4 0.00000 0.00000 0.01162 0.00000 0.01359
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89 21H-4 0.00000 0.00000 0.00183 0.00000 -0.01890
|
|
90 21H+5 0.00937 -0.00159 0.00000 0.00491 0.00000
|
|
91 21H-5 0.00166 -0.00044 0.00000 -0.01789 0.00000
|
|
92 2 H 1S 0.00343 0.01265 0.00000 0.00616 0.00000
|
|
93 2S 0.00272 -0.46125 0.00000 -0.68826 0.00000
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|
94 3S -1.57474 1.14215 0.00000 3.02877 0.00000
|
|
95 4S -1.01756 -1.20002 0.00000 2.65704 0.00000
|
|
96 5S -0.13413 0.24863 0.00000 0.10573 0.00000
|
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97 6PX -0.00814 -0.00544 0.00000 -0.01144 0.00000
|
|
98 6PY -0.00170 -0.01668 0.00000 -0.01185 0.00000
|
|
99 6PZ 0.00000 0.00000 -0.00224 0.00000 0.03495
|
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100 7PX 0.04167 -0.01548 0.00000 0.02525 0.00000
|
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101 7PY 0.04279 0.10374 0.00000 0.08468 0.00000
|
|
102 7PZ 0.00000 0.00000 0.03567 0.00000 -0.08499
|
|
103 8PX -0.33216 0.65976 0.00000 1.08313 0.00000
|
|
104 8PY -0.16098 -0.13995 0.00000 -1.27034 0.00000
|
|
105 8PZ 0.00000 0.00000 -0.56774 0.00000 -2.13889
|
|
106 9PX -0.56097 -0.21309 0.00000 1.37059 0.00000
|
|
107 9PY 0.29107 0.26397 0.00000 -1.43078 0.00000
|
|
108 9PZ 0.00000 0.00000 -0.24129 0.00000 -1.21493
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109 10D 0 -0.01481 -0.03724 0.00000 -0.04145 0.00000
|
|
110 10D+1 0.00000 0.00000 0.00967 0.00000 0.05835
|
|
111 10D-1 0.00000 0.00000 0.00492 0.00000 -0.03563
|
|
112 10D+2 -0.01456 -0.02921 0.00000 -0.04476 0.00000
|
|
113 10D-2 0.02584 0.01194 0.00000 -0.01213 0.00000
|
|
114 11D 0 0.07690 0.18468 0.00000 0.16747 0.00000
|
|
115 11D+1 0.00000 0.00000 -0.08991 0.00000 -0.52387
|
|
116 11D-1 0.00000 0.00000 -0.02505 0.00000 0.24698
|
|
117 11D+2 0.07606 0.23549 0.00000 0.37148 0.00000
|
|
118 11D-2 -0.19111 -0.05773 0.00000 0.04241 0.00000
|
|
119 12D 0 0.06014 -0.26181 0.00000 -0.09009 0.00000
|
|
120 12D+1 0.00000 0.00000 -0.31866 0.00000 -2.19550
|
|
121 12D-1 0.00000 0.00000 0.33877 0.00000 0.33965
|
|
122 12D+2 0.09236 0.21861 0.00000 -0.06352 0.00000
|
|
123 12D-2 -0.10542 0.20668 0.00000 -1.28617 0.00000
|
|
124 13F 0 0.00000 0.00000 0.03288 0.00000 -0.04528
|
|
125 13F+1 -0.01280 -0.00013 0.00000 -0.08735 0.00000
|
|
126 13F-1 0.01609 0.03337 0.00000 0.02502 0.00000
|
|
127 13F+2 0.00000 0.00000 0.00572 0.00000 0.04345
|
|
128 13F-2 0.00000 0.00000 -0.04791 0.00000 -0.00360
|
|
129 13F+3 -0.00999 0.01671 0.00000 -0.00829 0.00000
|
|
130 13F-3 0.01461 -0.00840 0.00000 0.03499 0.00000
|
|
131 14F 0 0.00000 0.00000 -0.15929 0.00000 1.16110
|
|
132 14F+1 0.09574 -0.15002 0.00000 0.68408 0.00000
|
|
133 14F-1 -0.06454 -0.26148 0.00000 -0.17028 0.00000
|
|
134 14F+2 0.00000 0.00000 -0.13578 0.00000 -1.30304
|
|
135 14F-2 0.00000 0.00000 0.54215 0.00000 0.41820
|
|
136 14F+3 0.02414 0.02418 0.00000 0.19634 0.00000
|
|
137 14F-3 -0.34614 0.09433 0.00000 -0.63982 0.00000
|
|
138 15G 0 -0.00082 0.00754 0.00000 -0.00400 0.00000
|
|
139 15G+1 0.00000 0.00000 0.00826 0.00000 0.07840
|
|
140 15G-1 0.00000 0.00000 -0.00459 0.00000 -0.01605
|
|
141 15G+2 0.00243 -0.00794 0.00000 0.00699 0.00000
|
|
142 15G-2 0.00651 0.00196 0.00000 0.00633 0.00000
|
|
143 15G+3 0.00000 0.00000 0.00105 0.00000 -0.06013
|
|
144 15G-3 0.00000 0.00000 0.01482 0.00000 0.03747
|
|
145 15G+4 -0.00859 0.00826 0.00000 -0.00458 0.00000
|
|
146 15G-4 -0.01612 0.00548 0.00000 -0.02726 0.00000
|
|
147 3 Cl 1S -0.03490 -0.00846 0.00000 0.00667 0.00000
|
|
148 2S 0.02851 0.00536 0.00000 -0.00914 0.00000
|
|
149 3S -0.27062 -0.07513 0.00000 0.03743 0.00000
|
|
150 4S 0.12513 -0.07003 0.00000 -0.14737 0.00000
|
|
151 5S -2.61881 -0.04168 0.00000 0.90861 0.00000
|
|
152 6S 3.36715 -0.06037 0.00000 -0.61735 0.00000
|
|
153 7S 3.01714 -0.38284 0.00000 -1.78978 0.00000
|
|
154 8PX -0.04002 0.09422 0.00000 -0.05257 0.00000
|
|
155 8PY -0.07644 -0.00407 0.00000 0.03666 0.00000
|
|
156 8PZ 0.00000 0.00000 0.09570 0.00000 0.01303
|
|
157 9PX 0.18911 -0.46228 0.00000 0.25005 0.00000
|
|
158 9PY 0.37540 0.03110 0.00000 -0.17974 0.00000
|
|
159 9PZ 0.00000 0.00000 -0.46216 0.00000 -0.06360
|
|
160 10PX 0.78522 -2.00875 0.00000 1.08425 0.00000
|
|
161 10PY 1.64836 0.17963 0.00000 -0.83584 0.00000
|
|
162 10PZ 0.00000 0.00000 -1.99200 0.00000 -0.29257
|
|
163 11PX -0.86306 2.73029 0.00000 -1.29824 0.00000
|
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164 11PY -2.90176 -0.36345 0.00000 1.57049 0.00000
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|
165 11PZ 0.00000 0.00000 2.31737 0.00000 0.54732
|
|
166 12PX 0.34389 -2.40953 0.00000 0.49320 0.00000
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|
167 12PY 6.46818 0.00128 0.00000 -2.82764 0.00000
|
|
168 12PZ 0.00000 0.00000 -0.80540 0.00000 -0.95394
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169 13PX -0.20865 0.52663 0.00000 -0.06702 0.00000
|
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170 13PY -0.03052 -0.16697 0.00000 -0.18369 0.00000
|
|
171 13PZ 0.00000 0.00000 0.35107 0.00000 0.13540
|
|
172 14D 0 -1.27976 0.01593 0.00000 0.88021 0.00000
|
|
173 14D+1 0.00000 0.00000 0.03348 0.00000 -0.07305
|
|
174 14D-1 0.00000 0.00000 0.17452 0.00000 -0.63984
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|
175 14D+2 -2.05592 0.13621 0.00000 1.06139 0.00000
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|
176 14D-2 -0.22808 -0.58092 0.00000 0.20594 0.00000
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|
177 15D 0 -0.55466 -0.02216 0.00000 -0.21009 0.00000
|
|
178 15D+1 0.00000 0.00000 0.04522 0.00000 0.05041
|
|
179 15D-1 0.00000 0.00000 0.86592 0.00000 -0.24927
|
|
180 15D+2 -1.18405 -0.11479 0.00000 0.27335 0.00000
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|
181 15D-2 -0.00944 -0.95587 0.00000 -0.78559 0.00000
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|
182 16D 0 0.41290 0.05454 0.00000 0.10187 0.00000
|
|
183 16D+1 0.00000 0.00000 -0.03963 0.00000 -0.02504
|
|
184 16D-1 0.00000 0.00000 -0.61952 0.00000 0.19199
|
|
185 16D+2 0.85813 0.13844 0.00000 -0.24674 0.00000
|
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186 16D-2 0.05568 0.75546 0.00000 0.54104 0.00000
|
|
187 17D 0 0.02729 0.01102 0.00000 0.01969 0.00000
|
|
188 17D+1 0.00000 0.00000 -0.00451 0.00000 -0.00209
|
|
189 17D-1 0.00000 0.00000 -0.05642 0.00000 0.01045
|
|
190 17D+2 0.05543 0.02198 0.00000 -0.01012 0.00000
|
|
191 17D-2 0.01388 0.06663 0.00000 0.06169 0.00000
|
|
192 18F 0 0.00000 0.00000 -0.18700 0.00000 0.32896
|
|
193 18F+1 0.07307 0.17787 0.00000 -0.03064 0.00000
|
|
194 18F-1 -0.75695 -0.05162 0.00000 0.45967 0.00000
|
|
195 18F+2 0.00000 0.00000 -0.24354 0.00000 0.46962
|
|
196 18F-2 0.00000 0.00000 0.08879 0.00000 -0.06327
|
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197 18F+3 0.16848 0.68055 0.00000 0.10441 0.00000
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|
198 18F-3 -0.88089 0.00669 0.00000 0.38857 0.00000
|
|
199 19F 0 0.00000 0.00000 -0.12589 0.00000 0.02573
|
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200 19F+1 -0.02611 0.02615 0.00000 0.03938 0.00000
|
|
201 19F-1 -0.08594 0.04598 0.00000 0.00428 0.00000
|
|
202 19F+2 0.00000 0.00000 -0.15822 0.00000 0.01890
|
|
203 19F-2 0.00000 0.00000 -0.00889 0.00000 0.01161
|
|
204 19F+3 -0.02863 0.10750 0.00000 0.06417 0.00000
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|
205 19F-3 -0.19437 0.03437 0.00000 0.15272 0.00000
|
|
206 20F 0 0.00000 0.00000 -0.03027 0.00000 -0.02883
|
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207 20F+1 0.01471 0.00810 0.00000 0.02944 0.00000
|
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208 20F-1 0.00423 -0.01855 0.00000 -0.05023 0.00000
|
|
209 20F+2 0.00000 0.00000 -0.03830 0.00000 -0.03183
|
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210 20F-2 0.00000 0.00000 0.00998 0.00000 0.00075
|
|
211 20F+3 0.03706 0.02584 0.00000 0.08621 0.00000
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212 20F-3 0.02588 -0.01905 0.00000 0.01097 0.00000
|
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213 21G 0 0.19184 0.02297 0.00000 -0.08667 0.00000
|
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214 21G+1 0.00000 0.00000 -0.03977 0.00000 0.00912
|
|
215 21G-1 0.00000 0.00000 -0.25047 0.00000 0.17357
|
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216 21G+2 0.24818 0.01559 0.00000 -0.17561 0.00000
|
|
217 21G-2 0.08008 0.17674 0.00000 0.01120 0.00000
|
|
218 21G+3 0.00000 0.00000 -0.10187 0.00000 0.03975
|
|
219 21G-3 0.00000 0.00000 -0.23185 0.00000 0.19383
|
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220 21G+4 0.31517 -0.01076 0.00000 -0.26894 0.00000
|
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221 21G-4 0.12003 0.47017 0.00000 0.16102 0.00000
|
|
222 22G 0 -0.00676 -0.00150 0.00000 0.01375 0.00000
|
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223 22G+1 0.00000 0.00000 -0.00013 0.00000 -0.00556
|
|
224 22G-1 0.00000 0.00000 0.02337 0.00000 -0.00592
|
|
225 22G+2 -0.01267 -0.00374 0.00000 0.01996 0.00000
|
|
226 22G-2 -0.00344 -0.01249 0.00000 -0.00617 0.00000
|
|
227 22G+3 0.00000 0.00000 0.00590 0.00000 -0.00428
|
|
228 22G-3 0.00000 0.00000 0.01805 0.00000 -0.00952
|
|
229 22G+4 -0.02159 -0.00123 0.00000 0.04476 0.00000
|
|
230 22G-4 -0.01384 -0.03823 0.00000 -0.01089 0.00000
|
|
231 23H 0 0.00000 0.00000 -0.00856 0.00000 -0.03132
|
|
232 23H+1 0.00921 0.00256 0.00000 0.00337 0.00000
|
|
233 23H-1 0.00384 -0.00721 0.00000 -0.01427 0.00000
|
|
234 23H+2 0.00000 0.00000 -0.01681 0.00000 -0.04116
|
|
235 23H-2 0.00000 0.00000 0.01265 0.00000 0.00699
|
|
236 23H+3 0.01811 0.00497 0.00000 0.00248 0.00000
|
|
237 23H-3 0.02072 0.00012 0.00000 0.01984 0.00000
|
|
238 23H+4 0.00000 0.00000 -0.01923 0.00000 -0.01550
|
|
239 23H-4 0.00000 0.00000 0.02054 0.00000 -0.00065
|
|
240 23H+5 0.01544 0.01205 0.00000 0.02858 0.00000
|
|
241 23H-5 0.02035 0.00310 0.00000 0.03874 0.00000
|
|
106 107 108 109 110
|
|
V V V V V
|
|
Eigenvalues -- 4.62292 4.65646 4.77229 4.88867 4.95569
|
|
1 1 O 1S 0.00000 -0.06293 0.03308 0.03237 0.00000
|
|
2 2S 0.00000 -0.01060 0.01020 0.02321 0.00000
|
|
3 3S 0.00000 -0.73904 0.41951 0.51444 0.00000
|
|
4 4S 0.00000 3.18030 -2.00381 -2.31352 0.00000
|
|
5 5S 0.00000 3.83016 -0.32037 -2.66346 0.00000
|
|
6 6S 0.00000 -1.77526 -0.93653 0.92566 0.00000
|
|
7 7PX 0.00000 0.05665 -0.01381 -0.03774 0.00000
|
|
8 7PY 0.00000 0.05209 0.03775 0.01159 0.00000
|
|
9 7PZ 0.00796 0.00000 0.00000 0.00000 -0.08462
|
|
10 8PX 0.00000 0.38896 -0.18706 -0.33750 0.00000
|
|
11 8PY 0.00000 0.17512 0.02470 0.14675 0.00000
|
|
12 8PZ 0.06511 0.00000 0.00000 0.00000 -0.85476
|
|
13 9PX 0.00000 -3.37568 2.00717 3.29552 0.00000
|
|
14 9PY 0.00000 0.77893 0.30285 -0.96576 0.00000
|
|
15 9PZ -0.09762 0.00000 0.00000 0.00000 1.91715
|
|
16 10PX 0.00000 1.11886 -1.04428 -2.66812 0.00000
|
|
17 10PY 0.00000 3.26018 4.15477 1.33514 0.00000
|
|
18 10PZ 0.42336 0.00000 0.00000 0.00000 -0.10357
|
|
19 11PX 0.00000 -0.43460 -0.03420 -0.06224 0.00000
|
|
20 11PY 0.00000 0.69956 0.50137 -0.32363 0.00000
|
|
21 11PZ 0.03789 0.00000 0.00000 0.00000 0.36774
|
|
22 12D 0 0.00000 0.00788 -0.00226 -0.02036 0.00000
|
|
23 12D+1 -0.00846 0.00000 0.00000 0.00000 0.00239
|
|
24 12D-1 -0.02099 0.00000 0.00000 0.00000 -0.00325
|
|
25 12D+2 0.00000 -0.03599 -0.00343 0.02170 0.00000
|
|
26 12D-2 0.00000 -0.01055 -0.03742 -0.00912 0.00000
|
|
27 13D 0 0.00000 -0.04695 0.02883 0.10556 0.00000
|
|
28 13D+1 0.03414 0.00000 0.00000 0.00000 -0.00098
|
|
29 13D-1 0.04931 0.00000 0.00000 0.00000 -0.00188
|
|
30 13D+2 0.00000 0.16958 0.03475 -0.07409 0.00000
|
|
31 13D-2 0.00000 0.08837 0.17358 0.08435 0.00000
|
|
32 14D 0 0.00000 -0.57015 0.28666 -0.05933 0.00000
|
|
33 14D+1 -0.25884 0.00000 0.00000 0.00000 -0.26711
|
|
34 14D-1 -0.62429 0.00000 0.00000 0.00000 -0.08767
|
|
35 14D+2 0.00000 -0.24228 -1.08814 -0.44037 0.00000
|
|
36 14D-2 0.00000 -1.32237 -1.66495 0.06789 0.00000
|
|
37 15D 0 0.00000 0.78922 -0.09385 -0.58687 0.00000
|
|
38 15D+1 -0.31775 0.00000 0.00000 0.00000 -0.80297
|
|
39 15D-1 -0.65479 0.00000 0.00000 0.00000 0.77982
|
|
40 15D+2 0.00000 -0.10223 1.58432 1.18534 0.00000
|
|
41 15D-2 0.00000 -0.02114 -2.15213 0.64054 0.00000
|
|
42 16F 0 -0.00130 0.00000 0.00000 0.00000 0.00429
|
|
43 16F+1 0.00000 0.00755 -0.00444 -0.00753 0.00000
|
|
44 16F-1 0.00000 0.00278 0.00754 -0.00003 0.00000
|
|
45 16F+2 -0.00187 0.00000 0.00000 0.00000 0.00854
|
|
46 16F-2 0.00300 0.00000 0.00000 0.00000 0.01044
|
|
47 16F+3 0.00000 -0.02055 -0.03019 0.01002 0.00000
|
|
48 16F-3 0.00000 -0.02480 -0.03087 -0.02332 0.00000
|
|
49 17F 0 0.00197 0.00000 0.00000 0.00000 -0.04598
|
|
50 17F+1 0.00000 0.02591 0.00077 -0.01406 0.00000
|
|
51 17F-1 0.00000 -0.03594 -0.05414 0.01294 0.00000
|
|
52 17F+2 -0.01278 0.00000 0.00000 0.00000 -0.02215
|
|
53 17F-2 -0.03056 0.00000 0.00000 0.00000 -0.08641
|
|
54 17F+3 0.00000 0.05768 0.21819 0.02650 0.00000
|
|
55 17F-3 0.00000 0.21388 0.15542 0.09980 0.00000
|
|
56 18F 0 -0.17125 0.00000 0.00000 0.00000 0.05113
|
|
57 18F+1 0.00000 0.12067 -0.21855 0.77575 0.00000
|
|
58 18F-1 0.00000 -0.35064 -0.31545 -0.32917 0.00000
|
|
59 18F+2 0.38216 0.00000 0.00000 0.00000 0.29934
|
|
60 18F-2 1.10449 0.00000 0.00000 0.00000 0.01860
|
|
61 18F+3 0.00000 0.83960 -0.60011 0.57676 0.00000
|
|
62 18F-3 0.00000 -0.33785 0.74522 -0.67404 0.00000
|
|
63 19G 0 0.00000 0.00491 -0.00560 -0.00593 0.00000
|
|
64 19G+1 0.00307 0.00000 0.00000 0.00000 0.01065
|
|
65 19G-1 0.00761 0.00000 0.00000 0.00000 0.00022
|
|
66 19G+2 0.00000 -0.00656 0.00291 0.00897 0.00000
|
|
67 19G-2 0.00000 -0.00420 0.00166 -0.01738 0.00000
|
|
68 19G+3 0.00905 0.00000 0.00000 0.00000 -0.00988
|
|
69 19G-3 0.00732 0.00000 0.00000 0.00000 -0.00845
|
|
70 19G+4 0.00000 0.01438 -0.00142 -0.00271 0.00000
|
|
71 19G-4 0.00000 -0.01400 0.01185 -0.00641 0.00000
|
|
72 20G 0 0.00000 -0.00654 0.02229 0.07845 0.00000
|
|
73 20G+1 -0.00298 0.00000 0.00000 0.00000 -0.08755
|
|
74 20G-1 -0.02981 0.00000 0.00000 0.00000 0.00325
|
|
75 20G+2 0.00000 0.05342 0.03491 -0.07826 0.00000
|
|
76 20G-2 0.00000 0.09561 0.04866 0.15164 0.00000
|
|
77 20G+3 -0.11170 0.00000 0.00000 0.00000 0.08895
|
|
78 20G-3 -0.09370 0.00000 0.00000 0.00000 0.07850
|
|
79 20G+4 0.00000 -0.21655 -0.13840 -0.00103 0.00000
|
|
80 20G-4 0.00000 0.00806 -0.22022 0.05631 0.00000
|
|
81 21H 0 0.00203 0.00000 0.00000 0.00000 -0.01282
|
|
82 21H+1 0.00000 -0.00225 0.01066 -0.01715 0.00000
|
|
83 21H-1 0.00000 0.00474 0.00121 0.00615 0.00000
|
|
84 21H+2 -0.01202 0.00000 0.00000 0.00000 0.01387
|
|
85 21H-2 -0.01588 0.00000 0.00000 0.00000 -0.00936
|
|
86 21H+3 0.00000 -0.00625 -0.00809 0.00985 0.00000
|
|
87 21H-3 0.00000 -0.00460 -0.00408 -0.00450 0.00000
|
|
88 21H+4 0.02883 0.00000 0.00000 0.00000 -0.00563
|
|
89 21H-4 0.02050 0.00000 0.00000 0.00000 0.01381
|
|
90 21H+5 0.00000 0.02641 0.01033 0.00526 0.00000
|
|
91 21H-5 0.00000 -0.00470 0.02738 -0.00624 0.00000
|
|
92 2 H 1S 0.00000 -0.05513 0.03087 0.03693 0.00000
|
|
93 2S 0.00000 1.70978 -0.99786 -0.67078 0.00000
|
|
94 3S 0.00000 -3.06638 -0.79535 1.02931 0.00000
|
|
95 4S 0.00000 -2.60299 1.20094 -0.71316 0.00000
|
|
96 5S 0.00000 -0.13263 0.00659 0.14358 0.00000
|
|
97 6PX 0.00000 -0.01106 0.01464 0.01498 0.00000
|
|
98 6PY 0.00000 0.03290 0.03877 -0.01266 0.00000
|
|
99 6PZ 0.01063 0.00000 0.00000 0.00000 0.01205
|
|
100 7PX 0.00000 0.32977 -0.19683 -0.27972 0.00000
|
|
101 7PY 0.00000 -0.18749 -0.14343 0.14912 0.00000
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|
102 7PZ -0.06370 0.00000 0.00000 0.00000 -0.09454
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|
103 8PX 0.00000 -3.33902 0.55103 2.22563 0.00000
|
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104 8PY 0.00000 -0.47385 -2.04216 -0.34202 0.00000
|
|
105 8PZ -0.10519 0.00000 0.00000 0.00000 -0.51506
|
|
106 9PX 0.00000 -2.61081 0.83882 0.82745 0.00000
|
|
107 9PY 0.00000 -0.07868 -2.20836 0.82910 0.00000
|
|
108 9PZ -0.21601 0.00000 0.00000 0.00000 -0.96853
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|
109 10D 0 0.00000 -0.00695 0.05764 0.07635 0.00000
|
|
110 10D+1 0.01010 0.00000 0.00000 0.00000 -0.13890
|
|
111 10D-1 -0.02181 0.00000 0.00000 0.00000 -0.15578
|
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112 10D+2 0.00000 0.06234 0.01573 -0.00858 0.00000
|
|
113 10D-2 0.00000 0.00554 0.00935 -0.00288 0.00000
|
|
114 11D 0 0.00000 -0.03697 -0.28835 -0.40782 0.00000
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115 11D+1 -0.08531 0.00000 0.00000 0.00000 0.97572
|
|
116 11D-1 0.10818 0.00000 0.00000 0.00000 0.93522
|
|
117 11D+2 0.00000 -0.31134 -0.18224 -0.08273 0.00000
|
|
118 11D-2 0.00000 -0.16949 -0.10643 0.06939 0.00000
|
|
119 12D 0 0.00000 1.87241 -1.19136 -0.12979 0.00000
|
|
120 12D+1 0.08645 0.00000 0.00000 0.00000 -1.66359
|
|
121 12D-1 1.06106 0.00000 0.00000 0.00000 -0.43570
|
|
122 12D+2 0.00000 -2.49220 -0.11825 2.55252 0.00000
|
|
123 12D-2 0.00000 -0.32037 -2.85674 -0.83918 0.00000
|
|
124 13F 0 -0.00628 0.00000 0.00000 0.00000 -0.03218
|
|
125 13F+1 0.00000 -0.08498 0.06681 -0.01715 0.00000
|
|
126 13F-1 0.00000 -0.00046 -0.03151 -0.00280 0.00000
|
|
127 13F+2 -0.06939 0.00000 0.00000 0.00000 0.05682
|
|
128 13F-2 -0.13987 0.00000 0.00000 0.00000 -0.01894
|
|
129 13F+3 0.00000 0.03978 0.05786 -0.09426 0.00000
|
|
130 13F-3 0.00000 0.01865 0.04172 0.08347 0.00000
|
|
131 14F 0 0.09215 0.00000 0.00000 0.00000 0.32171
|
|
132 14F+1 0.00000 1.34440 -0.89206 -0.06551 0.00000
|
|
133 14F-1 0.00000 0.06935 0.59758 0.11154 0.00000
|
|
134 14F+2 0.64989 0.00000 0.00000 0.00000 -0.58346
|
|
135 14F-2 1.45535 0.00000 0.00000 0.00000 0.13731
|
|
136 14F+3 0.00000 -1.23551 -0.89934 1.27954 0.00000
|
|
137 14F-3 0.00000 -0.38605 -1.32025 -1.22977 0.00000
|
|
138 15G 0 0.00000 -0.03488 0.02247 0.00464 0.00000
|
|
139 15G+1 -0.00034 0.00000 0.00000 0.00000 0.01671
|
|
140 15G-1 -0.01400 0.00000 0.00000 0.00000 0.00008
|
|
141 15G+2 0.00000 0.04977 -0.00943 -0.01376 0.00000
|
|
142 15G-2 0.00000 0.00028 0.03927 0.01026 0.00000
|
|
143 15G+3 0.01708 0.00000 0.00000 0.00000 -0.01756
|
|
144 15G-3 0.02725 0.00000 0.00000 0.00000 -0.00019
|
|
145 15G+4 0.00000 -0.06761 -0.05349 0.03037 0.00000
|
|
146 15G-4 0.00000 -0.00908 -0.06534 -0.05277 0.00000
|
|
147 3 Cl 1S 0.00000 -0.00217 0.00411 -0.02102 0.00000
|
|
148 2S 0.00000 -0.00006 -0.00749 0.00552 0.00000
|
|
149 3S 0.00000 -0.01340 0.03072 -0.21263 0.00000
|
|
150 4S 0.00000 0.08840 0.01386 -0.27347 0.00000
|
|
151 5S 0.00000 -0.88955 -0.33228 -0.51113 0.00000
|
|
152 6S 0.00000 1.38908 1.51215 1.02910 0.00000
|
|
153 7S 0.00000 1.86204 0.04791 0.42905 0.00000
|
|
154 8PX 0.00000 0.03501 -0.00876 0.03543 0.00000
|
|
155 8PY 0.00000 -0.00256 0.00025 0.01274 0.00000
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|
156 8PZ -0.02043 0.00000 0.00000 0.00000 -0.00278
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|
157 9PX 0.00000 -0.17205 0.04625 -0.18668 0.00000
|
|
158 9PY 0.00000 -0.00880 -0.02859 -0.06429 0.00000
|
|
159 9PZ 0.09881 0.00000 0.00000 0.00000 0.01225
|
|
160 10PX 0.00000 -0.78584 0.22737 -0.93164 0.00000
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161 10PY 0.00000 -0.11478 -0.26129 -0.33091 0.00000
|
|
162 10PZ 0.44080 0.00000 0.00000 0.00000 0.05819
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163 11PX 0.00000 1.03105 -0.30596 1.38639 0.00000
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164 11PY 0.00000 0.08769 0.79960 0.37228 0.00000
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165 11PZ -0.53681 0.00000 0.00000 0.00000 -0.15063
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|
166 12PX 0.00000 -0.59810 -0.06511 -0.57123 0.00000
|
|
167 12PY 0.00000 2.13369 0.55793 1.11290 0.00000
|
|
168 12PZ 0.13604 0.00000 0.00000 0.00000 0.41386
|
|
169 13PX 0.00000 0.18123 0.10092 -0.02151 0.00000
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170 13PY 0.00000 0.39248 -0.05986 0.01862 0.00000
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|
171 13PZ -0.06631 0.00000 0.00000 0.00000 -0.10165
|
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172 14D 0 0.00000 -0.57535 0.04596 -0.45497 0.00000
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173 14D+1 -0.06545 0.00000 0.00000 0.00000 0.11356
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|
174 14D-1 -0.00296 0.00000 0.00000 0.00000 0.28543
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|
175 14D+2 0.00000 -0.84636 -0.16770 -0.23398 0.00000
|
|
176 14D-2 0.00000 -0.21707 -0.02381 -0.46920 0.00000
|
|
177 15D 0 0.00000 -0.08022 -0.09029 -0.11792 0.00000
|
|
178 15D+1 0.24569 0.00000 0.00000 0.00000 -0.05664
|
|
179 15D-1 -0.31456 0.00000 0.00000 0.00000 0.11235
|
|
180 15D+2 0.00000 -0.29949 -0.34522 -0.54244 0.00000
|
|
181 15D-2 0.00000 0.43837 -0.48585 0.98480 0.00000
|
|
182 16D 0 0.00000 -0.01270 -0.05478 0.05384 0.00000
|
|
183 16D+1 -0.15687 0.00000 0.00000 0.00000 0.02153
|
|
184 16D-1 0.20354 0.00000 0.00000 0.00000 -0.06172
|
|
185 16D+2 0.00000 0.08563 0.05780 0.20852 0.00000
|
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186 16D-2 0.00000 -0.25512 0.26778 -0.46489 0.00000
|
|
187 17D 0 0.00000 -0.01700 -0.01972 0.01175 0.00000
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|
188 17D+1 -0.01104 0.00000 0.00000 0.00000 0.00037
|
|
189 17D-1 0.01815 0.00000 0.00000 0.00000 -0.00190
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|
190 17D+2 0.00000 -0.01923 -0.01584 0.01098 0.00000
|
|
191 17D-2 0.00000 -0.01810 0.01966 -0.01489 0.00000
|
|
192 18F 0 -0.07661 0.00000 0.00000 0.00000 -0.13939
|
|
193 18F+1 0.00000 0.02389 0.10958 0.20557 0.00000
|
|
194 18F-1 0.00000 -0.18449 0.15772 -0.25706 0.00000
|
|
195 18F+2 0.09213 0.00000 0.00000 0.00000 -0.21788
|
|
196 18F-2 -0.01775 0.00000 0.00000 0.00000 0.17983
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197 18F+3 0.00000 0.15795 0.19599 0.14773 0.00000
|
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198 18F-3 0.00000 -0.09789 0.01731 0.18960 0.00000
|
|
199 19F 0 0.11108 0.00000 0.00000 0.00000 -0.02790
|
|
200 19F+1 0.00000 -0.05772 -0.01191 -0.18296 0.00000
|
|
201 19F-1 0.00000 -0.10083 -0.06164 0.01369 0.00000
|
|
202 19F+2 0.02905 0.00000 0.00000 0.00000 -0.01176
|
|
203 19F-2 0.15240 0.00000 0.00000 0.00000 -0.06337
|
|
204 19F+3 0.00000 -0.20747 0.17531 -0.41209 0.00000
|
|
205 19F-3 0.00000 -0.22291 -0.13426 -0.27828 0.00000
|
|
206 20F 0 -0.00480 0.00000 0.00000 0.00000 0.03256
|
|
207 20F+1 0.00000 0.00177 -0.00792 0.03401 0.00000
|
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208 20F-1 0.00000 0.04672 0.06308 -0.05738 0.00000
|
|
209 20F+2 0.03415 0.00000 0.00000 0.00000 0.04936
|
|
210 20F-2 -0.00433 0.00000 0.00000 0.00000 -0.00279
|
|
211 20F+3 0.00000 -0.02417 0.02023 0.06127 0.00000
|
|
212 20F-3 0.00000 0.04357 0.02849 0.05611 0.00000
|
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213 21G 0 0.00000 0.02172 -0.10894 0.09001 0.00000
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|
214 21G+1 -0.00172 0.00000 0.00000 0.00000 -0.05822
|
|
215 21G-1 -0.04222 0.00000 0.00000 0.00000 -0.03060
|
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216 21G+2 0.00000 0.00208 -0.15139 -0.00002 0.00000
|
|
217 21G-2 0.00000 -0.01644 0.13197 0.11111 0.00000
|
|
218 21G+3 -0.13781 0.00000 0.00000 0.00000 -0.10879
|
|
219 21G-3 0.17376 0.00000 0.00000 0.00000 -0.05217
|
|
220 21G+4 0.00000 -0.00380 -0.04541 -0.17818 0.00000
|
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221 21G-4 0.00000 -0.03497 0.27480 -0.16785 0.00000
|
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222 22G 0 0.00000 0.01988 0.02351 0.00979 0.00000
|
|
223 22G+1 0.01760 0.00000 0.00000 0.00000 -0.01013
|
|
224 22G-1 -0.03276 0.00000 0.00000 0.00000 -0.01462
|
|
225 22G+2 0.00000 0.01089 0.01616 0.00902 0.00000
|
|
226 22G-2 0.00000 0.01391 0.00834 0.02231 0.00000
|
|
227 22G+3 0.03629 0.00000 0.00000 0.00000 -0.00811
|
|
228 22G-3 -0.00330 0.00000 0.00000 0.00000 -0.02252
|
|
229 22G+4 0.00000 -0.01043 -0.01195 0.00598 0.00000
|
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230 22G-4 0.00000 0.01351 -0.05221 0.02241 0.00000
|
|
231 23H 0 -0.03305 0.00000 0.00000 0.00000 0.05460
|
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232 23H+1 0.00000 0.00991 0.01803 0.04675 0.00000
|
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233 23H-1 0.00000 0.02278 0.02733 -0.04158 0.00000
|
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234 23H+2 0.00549 0.00000 0.00000 0.00000 0.05712
|
|
235 23H-2 -0.02719 0.00000 0.00000 0.00000 0.03639
|
|
236 23H+3 0.00000 0.00457 0.03634 0.08259 0.00000
|
|
237 23H-3 0.00000 0.04441 0.03001 0.04756 0.00000
|
|
238 23H+4 0.10327 0.00000 0.00000 0.00000 0.04402
|
|
239 23H-4 0.03970 0.00000 0.00000 0.00000 0.02720
|
|
240 23H+5 0.00000 -0.01652 0.05461 -0.04171 0.00000
|
|
241 23H-5 0.00000 0.02250 -0.03129 0.08775 0.00000
|
|
111 112 113 114 115
|
|
V V V V V
|
|
Eigenvalues -- 5.03167 5.16573 5.44648 5.52646 5.55840
|
|
1 1 O 1S 0.00000 0.00243 -0.01873 -0.01540 0.00000
|
|
2 2S 0.00000 0.01244 0.01127 0.02155 0.00000
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|
3 3S 0.00000 0.11543 -0.18929 -0.09724 0.00000
|
|
4 4S 0.00000 -0.79315 1.38061 0.84747 0.00000
|
|
5 5S 0.00000 1.81557 -1.22214 -0.01651 0.00000
|
|
6 6S 0.00000 -2.95940 -1.55622 -1.09819 0.00000
|
|
7 7PX 0.00000 0.01206 0.01374 0.06145 0.00000
|
|
8 7PY 0.00000 0.08276 0.03686 -0.09568 0.00000
|
|
9 7PZ -0.06530 0.00000 0.00000 0.00000 0.03238
|
|
10 8PX 0.00000 0.07413 0.04300 0.23677 0.00000
|
|
11 8PY 0.00000 0.90837 0.57705 -0.29286 0.00000
|
|
12 8PZ -0.75671 0.00000 0.00000 0.00000 0.42754
|
|
13 9PX 0.00000 0.56847 -0.61277 -0.33991 0.00000
|
|
14 9PY 0.00000 -2.57790 -1.73894 -0.18231 0.00000
|
|
15 9PZ 1.91465 0.00000 0.00000 0.00000 -0.90008
|
|
16 10PX 0.00000 -3.64717 3.10213 -1.37478 0.00000
|
|
17 10PY 0.00000 4.65003 -0.05587 2.66246 0.00000
|
|
18 10PZ 0.32916 0.00000 0.00000 0.00000 1.61979
|
|
19 11PX 0.00000 -0.25822 0.01370 -0.32971 0.00000
|
|
20 11PY 0.00000 0.52180 0.15181 0.65818 0.00000
|
|
21 11PZ 0.34650 0.00000 0.00000 0.00000 -0.16693
|
|
22 12D 0 0.00000 -0.00631 0.00858 0.00786 0.00000
|
|
23 12D+1 -0.00252 0.00000 0.00000 0.00000 0.01998
|
|
24 12D-1 0.00332 0.00000 0.00000 0.00000 -0.00644
|
|
25 12D+2 0.00000 0.00098 -0.00146 -0.00116 0.00000
|
|
26 12D-2 0.00000 -0.02227 0.01461 0.01418 0.00000
|
|
27 13D 0 0.00000 0.02039 -0.02112 -0.00073 0.00000
|
|
28 13D+1 0.02228 0.00000 0.00000 0.00000 -0.08402
|
|
29 13D-1 0.01127 0.00000 0.00000 0.00000 0.01273
|
|
30 13D+2 0.00000 0.03096 0.04083 0.18655 0.00000
|
|
31 13D-2 0.00000 0.08657 -0.07651 -0.10560 0.00000
|
|
32 14D 0 0.00000 -0.25704 0.22652 0.31138 0.00000
|
|
33 14D+1 -0.60287 0.00000 0.00000 0.00000 0.33626
|
|
34 14D-1 0.17364 0.00000 0.00000 0.00000 -0.09338
|
|
35 14D+2 0.00000 -0.28032 0.03046 0.19149 0.00000
|
|
36 14D-2 0.00000 -0.55186 0.95944 0.56935 0.00000
|
|
37 15D 0 0.00000 0.63935 0.64264 0.48188 0.00000
|
|
38 15D+1 -0.73107 0.00000 0.00000 0.00000 -0.83708
|
|
39 15D-1 0.16875 0.00000 0.00000 0.00000 -0.09234
|
|
40 15D+2 0.00000 3.27855 -0.43412 1.92265 0.00000
|
|
41 15D-2 0.00000 1.07877 -0.49096 0.17011 0.00000
|
|
42 16F 0 0.00752 0.00000 0.00000 0.00000 0.02114
|
|
43 16F+1 0.00000 0.00584 -0.00377 0.00752 0.00000
|
|
44 16F-1 0.00000 -0.01238 -0.00631 -0.03290 0.00000
|
|
45 16F+2 -0.01158 0.00000 0.00000 0.00000 -0.03254
|
|
46 16F-2 -0.00429 0.00000 0.00000 0.00000 0.01779
|
|
47 16F+3 0.00000 0.00958 -0.00399 -0.00736 0.00000
|
|
48 16F-3 0.00000 -0.01810 0.01257 -0.00400 0.00000
|
|
49 17F 0 -0.06934 0.00000 0.00000 0.00000 -0.19669
|
|
50 17F+1 0.00000 -0.04192 0.03314 -0.01930 0.00000
|
|
51 17F-1 0.00000 0.08522 0.04158 0.19522 0.00000
|
|
52 17F+2 0.11216 0.00000 0.00000 0.00000 0.27373
|
|
53 17F-2 0.01831 0.00000 0.00000 0.00000 -0.14141
|
|
54 17F+3 0.00000 -0.08899 -0.02245 0.02383 0.00000
|
|
55 17F-3 0.00000 0.05303 -0.09093 0.05720 0.00000
|
|
56 18F 0 -0.05830 0.00000 0.00000 0.00000 -0.06117
|
|
57 18F+1 0.00000 0.30465 -0.38448 -0.08250 0.00000
|
|
58 18F-1 0.00000 -0.60422 -0.02656 -0.33609 0.00000
|
|
59 18F+2 0.21971 0.00000 0.00000 0.00000 -0.07996
|
|
60 18F-2 -0.08120 0.00000 0.00000 0.00000 0.15989
|
|
61 18F+3 0.00000 0.16642 -0.42430 -0.36503 0.00000
|
|
62 18F-3 0.00000 -0.48944 -0.24718 -0.96330 0.00000
|
|
63 19G 0 0.00000 -0.00183 -0.02236 -0.02128 0.00000
|
|
64 19G+1 0.00126 0.00000 0.00000 0.00000 -0.00353
|
|
65 19G-1 -0.00632 0.00000 0.00000 0.00000 0.02279
|
|
66 19G+2 0.00000 -0.01048 0.00434 -0.02166 0.00000
|
|
67 19G-2 0.00000 -0.00401 0.01649 0.00791 0.00000
|
|
68 19G+3 0.00364 0.00000 0.00000 0.00000 0.02192
|
|
69 19G-3 0.01468 0.00000 0.00000 0.00000 -0.00925
|
|
70 19G+4 0.00000 0.00324 0.01367 -0.00985 0.00000
|
|
71 19G-4 0.00000 0.00280 0.00160 -0.01160 0.00000
|
|
72 20G 0 0.00000 0.02461 0.17339 0.15458 0.00000
|
|
73 20G+1 0.01528 0.00000 0.00000 0.00000 0.06970
|
|
74 20G-1 0.04998 0.00000 0.00000 0.00000 -0.19757
|
|
75 20G+2 0.00000 0.11723 -0.01376 0.22606 0.00000
|
|
76 20G-2 0.00000 0.05466 -0.15630 -0.12228 0.00000
|
|
77 20G+3 -0.06095 0.00000 0.00000 0.00000 -0.21544
|
|
78 20G-3 -0.11120 0.00000 0.00000 0.00000 0.08546
|
|
79 20G+4 0.00000 -0.03575 -0.08717 0.14998 0.00000
|
|
80 20G-4 0.00000 -0.05200 0.06482 0.19128 0.00000
|
|
81 21H 0 -0.01001 0.00000 0.00000 0.00000 -0.00634
|
|
82 21H+1 0.00000 -0.00124 0.00561 0.01115 0.00000
|
|
83 21H-1 0.00000 0.00760 -0.00012 -0.00663 0.00000
|
|
84 21H+2 0.01135 0.00000 0.00000 0.00000 0.00539
|
|
85 21H-2 -0.00449 0.00000 0.00000 0.00000 -0.00156
|
|
86 21H+3 0.00000 -0.00961 -0.00857 -0.00438 0.00000
|
|
87 21H-3 0.00000 -0.00890 0.00280 0.01957 0.00000
|
|
88 21H+4 -0.01019 0.00000 0.00000 0.00000 -0.00258
|
|
89 21H-4 0.00812 0.00000 0.00000 0.00000 0.00971
|
|
90 21H+5 0.00000 0.03141 0.00777 -0.01684 0.00000
|
|
91 21H-5 0.00000 0.01470 0.00106 -0.02670 0.00000
|
|
92 2 H 1S 0.00000 -0.00453 -0.00162 -0.01892 0.00000
|
|
93 2S 0.00000 0.05896 -0.11665 0.49252 0.00000
|
|
94 3S 0.00000 -3.44576 3.72558 -1.84821 0.00000
|
|
95 4S 0.00000 0.26913 -2.10472 -1.29434 0.00000
|
|
96 5S 0.00000 -0.09706 0.08107 0.00565 0.00000
|
|
97 6PX 0.00000 0.00348 -0.01814 -0.07437 0.00000
|
|
98 6PY 0.00000 0.04499 0.00317 0.03459 0.00000
|
|
99 6PZ 0.00461 0.00000 0.00000 0.00000 -0.16446
|
|
100 7PX 0.00000 -0.01948 0.12139 0.61397 0.00000
|
|
101 7PY 0.00000 -0.29312 -0.06047 -0.35311 0.00000
|
|
102 7PZ -0.02098 0.00000 0.00000 0.00000 1.25657
|
|
103 8PX 0.00000 -0.63394 1.07746 -0.75232 0.00000
|
|
104 8PY 0.00000 0.62976 0.09436 1.44040 0.00000
|
|
105 8PZ -0.71666 0.00000 0.00000 0.00000 -1.48294
|
|
106 9PX 0.00000 0.16208 -0.76118 -0.79010 0.00000
|
|
107 9PY 0.00000 0.19337 1.73735 -0.15981 0.00000
|
|
108 9PZ -1.23121 0.00000 0.00000 0.00000 -0.15736
|
|
109 10D 0 0.00000 -0.11010 0.17307 0.01203 0.00000
|
|
110 10D+1 -0.05604 0.00000 0.00000 0.00000 -0.10861
|
|
111 10D-1 0.20016 0.00000 0.00000 0.00000 0.00206
|
|
112 10D+2 0.00000 -0.00879 0.11924 -0.05430 0.00000
|
|
113 10D-2 0.00000 0.14971 0.00997 -0.06245 0.00000
|
|
114 11D 0 0.00000 0.71160 -1.26158 -0.21502 0.00000
|
|
115 11D+1 0.45008 0.00000 0.00000 0.00000 0.76213
|
|
116 11D-1 -1.27560 0.00000 0.00000 0.00000 -0.02423
|
|
117 11D+2 0.00000 -0.03002 -0.67597 0.67371 0.00000
|
|
118 11D-2 0.00000 -1.08753 -0.20386 0.43881 0.00000
|
|
119 12D 0 0.00000 -0.85450 1.22853 0.09464 0.00000
|
|
120 12D+1 -1.65959 0.00000 0.00000 0.00000 -0.84475
|
|
121 12D-1 1.27675 0.00000 0.00000 0.00000 0.17125
|
|
122 12D+2 0.00000 0.35608 0.86060 -0.59579 0.00000
|
|
123 12D-2 0.00000 0.80891 1.53183 0.31123 0.00000
|
|
124 13F 0 -0.05199 0.00000 0.00000 0.00000 0.02835
|
|
125 13F+1 0.00000 0.02297 -0.01877 0.01422 0.00000
|
|
126 13F-1 0.00000 -0.01850 0.03803 -0.02346 0.00000
|
|
127 13F+2 0.03670 0.00000 0.00000 0.00000 -0.03110
|
|
128 13F-2 -0.03204 0.00000 0.00000 0.00000 0.00606
|
|
129 13F+3 0.00000 -0.03260 0.00215 0.02979 0.00000
|
|
130 13F-3 0.00000 -0.02183 -0.05110 0.01804 0.00000
|
|
131 14F 0 0.66101 0.00000 0.00000 0.00000 -0.08665
|
|
132 14F+1 0.00000 -0.28526 0.17865 -0.14757 0.00000
|
|
133 14F-1 0.00000 0.22221 -0.53319 0.10028 0.00000
|
|
134 14F+2 -0.47224 0.00000 0.00000 0.00000 0.02864
|
|
135 14F-2 0.45904 0.00000 0.00000 0.00000 0.05917
|
|
136 14F+3 0.00000 0.28555 0.29702 0.05835 0.00000
|
|
137 14F-3 0.00000 -0.00128 0.63869 0.17435 0.00000
|
|
138 15G 0 0.00000 0.00798 -0.00478 -0.00011 0.00000
|
|
139 15G+1 0.02615 0.00000 0.00000 0.00000 0.02083
|
|
140 15G-1 -0.00865 0.00000 0.00000 0.00000 -0.00817
|
|
141 15G+2 0.00000 -0.00718 0.00761 0.00617 0.00000
|
|
142 15G-2 0.00000 0.00151 -0.01502 -0.00903 0.00000
|
|
143 15G+3 -0.01144 0.00000 0.00000 0.00000 -0.01691
|
|
144 15G-3 0.02699 0.00000 0.00000 0.00000 0.01087
|
|
145 15G+4 0.00000 0.00459 0.02845 0.01290 0.00000
|
|
146 15G-4 0.00000 -0.00565 0.01767 0.01560 0.00000
|
|
147 3 Cl 1S 0.00000 -0.00425 -0.01534 -0.01391 0.00000
|
|
148 2S 0.00000 0.00022 0.00930 0.01552 0.00000
|
|
149 3S 0.00000 -0.03629 -0.14781 -0.11788 0.00000
|
|
150 4S 0.00000 0.09488 -0.10698 0.08932 0.00000
|
|
151 5S 0.00000 -1.70337 -0.64819 -1.87119 0.00000
|
|
152 6S 0.00000 3.88044 0.63723 3.43321 0.00000
|
|
153 7S 0.00000 1.30676 1.36593 0.96884 0.00000
|
|
154 8PX 0.00000 -0.00469 -0.00750 -0.00118 0.00000
|
|
155 8PY 0.00000 0.03020 0.01196 0.05691 0.00000
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156 8PZ -0.00572 0.00000 0.00000 0.00000 0.00208
|
|
157 9PX 0.00000 0.02624 0.02490 0.00972 0.00000
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158 9PY 0.00000 -0.18388 -0.05344 -0.27208 0.00000
|
|
159 9PZ 0.03069 0.00000 0.00000 0.00000 -0.01030
|
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160 10PX 0.00000 0.15447 0.06134 0.06749 0.00000
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161 10PY 0.00000 -1.09170 -0.24074 -1.41951 0.00000
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|
162 10PZ 0.16383 0.00000 0.00000 0.00000 -0.05731
|
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163 11PX 0.00000 -0.46667 0.37767 -0.17384 0.00000
|
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164 11PY 0.00000 1.90669 0.00149 1.85347 0.00000
|
|
165 11PZ -0.32628 0.00000 0.00000 0.00000 0.14246
|
|
166 12PX 0.00000 1.11608 -1.49590 0.24564 0.00000
|
|
167 12PY 0.00000 2.48775 1.35998 2.08191 0.00000
|
|
168 12PZ 0.37140 0.00000 0.00000 0.00000 -0.29122
|
|
169 13PX 0.00000 0.03267 -0.11126 0.05645 0.00000
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170 13PY 0.00000 0.23968 0.30769 0.17638 0.00000
|
|
171 13PZ -0.03727 0.00000 0.00000 0.00000 0.05004
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172 14D 0 0.00000 -0.44959 -0.46471 -0.43514 0.00000
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173 14D+1 -0.19757 0.00000 0.00000 0.00000 0.10503
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174 14D-1 0.35748 0.00000 0.00000 0.00000 -0.24430
|
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175 14D+2 0.00000 -0.98551 -0.32335 -0.91729 0.00000
|
|
176 14D-2 0.00000 1.06977 -1.45126 0.26483 0.00000
|
|
177 15D 0 0.00000 -0.57893 -0.10962 -0.66873 0.00000
|
|
178 15D+1 0.13491 0.00000 0.00000 0.00000 -0.05884
|
|
179 15D-1 -0.10594 0.00000 0.00000 0.00000 -0.00211
|
|
180 15D+2 0.00000 -0.90806 -0.21839 -1.22200 0.00000
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181 15D-2 0.00000 -0.00326 -0.24270 -0.10393 0.00000
|
|
182 16D 0 0.00000 0.16082 0.07155 0.28296 0.00000
|
|
183 16D+1 -0.05402 0.00000 0.00000 0.00000 0.02731
|
|
184 16D-1 0.02326 0.00000 0.00000 0.00000 0.00808
|
|
185 16D+2 0.00000 0.24108 0.09986 0.54409 0.00000
|
|
186 16D-2 0.00000 -0.04847 0.23125 0.02506 0.00000
|
|
187 17D 0 0.00000 -0.00294 0.00660 0.03788 0.00000
|
|
188 17D+1 -0.00187 0.00000 0.00000 0.00000 0.00699
|
|
189 17D-1 -0.00176 0.00000 0.00000 0.00000 0.00298
|
|
190 17D+2 0.00000 -0.00742 0.00708 0.07729 0.00000
|
|
191 17D-2 0.00000 -0.00713 0.04038 -0.00498 0.00000
|
|
192 18F 0 -0.27226 0.00000 0.00000 0.00000 0.08659
|
|
193 18F+1 0.00000 -0.21771 0.26174 -0.04968 0.00000
|
|
194 18F-1 0.00000 -0.02238 -0.13786 -0.27733 0.00000
|
|
195 18F+2 -0.16662 0.00000 0.00000 0.00000 0.19673
|
|
196 18F-2 -0.24151 0.00000 0.00000 0.00000 0.08653
|
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197 18F+3 0.00000 -0.71813 0.95749 -0.15109 0.00000
|
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198 18F-3 0.00000 -0.21792 0.17744 -0.58033 0.00000
|
|
199 19F 0 0.07379 0.00000 0.00000 0.00000 0.00615
|
|
200 19F+1 0.00000 0.02363 0.00325 0.02906 0.00000
|
|
201 19F-1 0.00000 -0.22982 -0.06116 -0.06252 0.00000
|
|
202 19F+2 0.02264 0.00000 0.00000 0.00000 -0.01280
|
|
203 19F-2 0.10848 0.00000 0.00000 0.00000 0.06395
|
|
204 19F+3 0.00000 0.03343 -0.05312 0.10462 0.00000
|
|
205 19F-3 0.00000 -0.24044 -0.08350 -0.02600 0.00000
|
|
206 20F 0 0.00983 0.00000 0.00000 0.00000 -0.01222
|
|
207 20F+1 0.00000 0.00919 0.04395 -0.01852 0.00000
|
|
208 20F-1 0.00000 0.05006 -0.02682 -0.19386 0.00000
|
|
209 20F+2 0.00053 0.00000 0.00000 0.00000 -0.04210
|
|
210 20F-2 -0.01999 0.00000 0.00000 0.00000 -0.12873
|
|
211 20F+3 0.00000 0.00622 0.17787 -0.06671 0.00000
|
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212 20F-3 0.00000 0.06160 -0.01629 -0.35257 0.00000
|
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213 21G 0 0.00000 -0.09724 0.01782 0.05716 0.00000
|
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214 21G+1 0.07194 0.00000 0.00000 0.00000 -0.00187
|
|
215 21G-1 -0.14901 0.00000 0.00000 0.00000 -0.00153
|
|
216 21G+2 0.00000 -0.10175 -0.01260 0.13486 0.00000
|
|
217 21G-2 0.00000 -0.11709 0.17427 -0.02082 0.00000
|
|
218 21G+3 0.13420 0.00000 0.00000 0.00000 -0.01338
|
|
219 21G-3 -0.00297 0.00000 0.00000 0.00000 0.06755
|
|
220 21G+4 0.00000 -0.07364 -0.16695 0.34354 0.00000
|
|
221 21G-4 0.00000 -0.24506 0.41730 -0.02408 0.00000
|
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222 22G 0 0.00000 0.02225 -0.01864 -0.01069 0.00000
|
|
223 22G+1 0.00139 0.00000 0.00000 0.00000 -0.01124
|
|
224 22G-1 -0.00752 0.00000 0.00000 0.00000 0.01473
|
|
225 22G+2 0.00000 0.04867 -0.00552 -0.01767 0.00000
|
|
226 22G-2 0.00000 -0.02184 -0.05046 0.00579 0.00000
|
|
227 22G+3 0.00770 0.00000 0.00000 0.00000 -0.03151
|
|
228 22G-3 0.00979 0.00000 0.00000 0.00000 0.06168
|
|
229 22G+4 0.00000 0.05833 0.03533 -0.05882 0.00000
|
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230 22G-4 0.00000 -0.02572 -0.03437 0.00393 0.00000
|
|
231 23H 0 -0.02262 0.00000 0.00000 0.00000 -0.12384
|
|
232 23H+1 0.00000 -0.00888 -0.01620 -0.01396 0.00000
|
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233 23H-1 0.00000 0.09738 0.08375 0.02882 0.00000
|
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234 23H+2 -0.00634 0.00000 0.00000 0.00000 -0.10790
|
|
235 23H-2 -0.05936 0.00000 0.00000 0.00000 -0.07868
|
|
236 23H+3 0.00000 0.01357 -0.02717 -0.02872 0.00000
|
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237 23H-3 0.00000 0.06592 0.05353 -0.02470 0.00000
|
|
238 23H+4 0.05413 0.00000 0.00000 0.00000 0.06332
|
|
239 23H-4 -0.06455 0.00000 0.00000 0.00000 -0.11788
|
|
240 23H+5 0.00000 0.07309 0.06241 -0.04292 0.00000
|
|
241 23H-5 0.00000 0.08604 0.08668 -0.16331 0.00000
|
|
116 117 118 119 120
|
|
V V V V V
|
|
Eigenvalues -- 5.67338 5.80907 5.88214 5.95655 6.05051
|
|
1 1 O 1S 0.02135 0.05263 0.00000 0.00000 -0.00319
|
|
2 2S -0.03749 -0.10345 0.00000 0.00000 -0.03656
|
|
3 3S 0.04658 0.14813 0.00000 0.00000 -0.23646
|
|
4 4S -0.90226 -2.44835 0.00000 0.00000 0.89747
|
|
5 5S 4.69906 8.44127 0.00000 0.00000 0.56705
|
|
6 6S 3.78931 4.90859 0.00000 0.00000 -0.34988
|
|
7 7PX 0.08853 0.09744 0.00000 0.00000 0.02083
|
|
8 7PY -0.03370 0.04629 0.00000 0.00000 0.00877
|
|
9 7PZ 0.00000 0.00000 0.01136 -0.02027 0.00000
|
|
10 8PX 0.64289 0.83983 0.00000 0.00000 -0.03161
|
|
11 8PY -0.28767 0.34480 0.00000 0.00000 0.05368
|
|
12 8PZ 0.00000 0.00000 0.14046 -0.04412 0.00000
|
|
13 9PX -2.02114 -2.36633 0.00000 0.00000 -0.84275
|
|
14 9PY 0.81040 -0.57069 0.00000 0.00000 0.13551
|
|
15 9PZ 0.00000 0.00000 -0.27770 -0.07460 0.00000
|
|
16 10PX -2.05528 -4.75983 0.00000 0.00000 1.48349
|
|
17 10PY -1.17446 2.51431 0.00000 0.00000 -0.53081
|
|
18 10PZ 0.00000 0.00000 0.51804 -1.04067 0.00000
|
|
19 11PX -0.76822 -0.73274 0.00000 0.00000 0.13208
|
|
20 11PY 0.10396 0.11340 0.00000 0.00000 -0.03297
|
|
21 11PZ 0.00000 0.00000 -0.07956 0.11739 0.00000
|
|
22 12D 0 0.00622 0.00723 0.00000 0.00000 0.01310
|
|
23 12D+1 0.00000 0.00000 0.00381 0.00525 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00119 -0.00719 0.00000
|
|
25 12D+2 -0.02061 0.00048 0.00000 0.00000 -0.00977
|
|
26 12D-2 0.00081 0.00440 0.00000 0.00000 0.01445
|
|
27 13D 0 -0.09587 -0.11758 0.00000 0.00000 -0.07096
|
|
28 13D+1 0.00000 0.00000 0.02171 -0.01285 0.00000
|
|
29 13D-1 0.00000 0.00000 -0.00330 -0.01432 0.00000
|
|
30 13D+2 0.16250 0.04618 0.00000 0.00000 0.02938
|
|
31 13D-2 -0.04232 -0.08549 0.00000 0.00000 -0.03699
|
|
32 14D 0 -0.18977 -0.33502 0.00000 0.00000 0.09720
|
|
33 14D+1 0.00000 0.00000 0.12486 0.48974 0.00000
|
|
34 14D-1 0.00000 0.00000 0.03516 -0.23007 0.00000
|
|
35 14D+2 0.21449 0.39079 0.00000 0.00000 -0.02857
|
|
36 14D-2 -0.10181 -0.22117 0.00000 0.00000 0.26209
|
|
37 15D 0 -0.45453 -0.88453 0.00000 0.00000 0.10900
|
|
38 15D+1 0.00000 0.00000 -0.22332 0.56375 0.00000
|
|
39 15D-1 0.00000 0.00000 0.02872 0.15757 0.00000
|
|
40 15D+2 0.31542 1.53807 0.00000 0.00000 -1.07352
|
|
41 15D-2 0.28830 -1.58993 0.00000 0.00000 -0.38985
|
|
42 16F 0 0.00000 0.00000 0.02085 -0.04755 0.00000
|
|
43 16F+1 0.00640 -0.00022 0.00000 0.00000 0.01206
|
|
44 16F-1 0.01311 0.00883 0.00000 0.00000 -0.00013
|
|
45 16F+2 0.00000 0.00000 -0.00468 -0.02572 0.00000
|
|
46 16F-2 0.00000 0.00000 -0.01636 -0.00683 0.00000
|
|
47 16F+3 0.00919 -0.03320 0.00000 0.00000 0.01712
|
|
48 16F-3 0.02109 -0.00361 0.00000 0.00000 -0.01422
|
|
49 17F 0 0.00000 0.00000 -0.17219 0.34136 0.00000
|
|
50 17F+1 0.01785 0.05878 0.00000 0.00000 -0.02842
|
|
51 17F-1 -0.08918 -0.07706 0.00000 0.00000 -0.01292
|
|
52 17F+2 0.00000 0.00000 0.04903 0.20690 0.00000
|
|
53 17F-2 0.00000 0.00000 0.09146 0.03888 0.00000
|
|
54 17F+3 -0.15406 0.18579 0.00000 0.00000 -0.18602
|
|
55 17F-3 -0.13572 0.09956 0.00000 0.00000 0.17937
|
|
56 18F 0 0.00000 0.00000 -0.01622 0.15377 0.00000
|
|
57 18F+1 0.02147 0.12237 0.00000 0.00000 -0.16991
|
|
58 18F-1 0.16778 -0.03056 0.00000 0.00000 0.01675
|
|
59 18F+2 0.00000 0.00000 -0.16297 -0.41555 0.00000
|
|
60 18F-2 0.00000 0.00000 -0.18326 0.00060 0.00000
|
|
61 18F+3 0.01277 -0.49284 0.00000 0.00000 0.31493
|
|
62 18F-3 0.02765 0.36250 0.00000 0.00000 0.01753
|
|
63 19G 0 0.03857 -0.00317 0.00000 0.00000 -0.00097
|
|
64 19G+1 0.00000 0.00000 -0.05165 0.00053 0.00000
|
|
65 19G-1 0.00000 0.00000 -0.02221 0.04931 0.00000
|
|
66 19G+2 0.02711 -0.00910 0.00000 0.00000 -0.02227
|
|
67 19G-2 -0.00947 0.01015 0.00000 0.00000 -0.05839
|
|
68 19G+3 0.00000 0.00000 -0.05579 -0.02316 0.00000
|
|
69 19G-3 0.00000 0.00000 0.01474 0.02598 0.00000
|
|
70 19G+4 -0.00444 0.01749 0.00000 0.00000 0.00766
|
|
71 19G-4 -0.01244 0.00978 0.00000 0.00000 -0.01580
|
|
72 20G 0 -0.32578 0.03510 0.00000 0.00000 0.01042
|
|
73 20G+1 0.00000 0.00000 0.45411 -0.08771 0.00000
|
|
74 20G-1 0.00000 0.00000 0.19047 -0.45065 0.00000
|
|
75 20G+2 -0.25017 0.08154 0.00000 0.00000 0.20754
|
|
76 20G-2 0.07034 -0.07381 0.00000 0.00000 0.51248
|
|
77 20G+3 0.00000 0.00000 0.48326 0.25613 0.00000
|
|
78 20G-3 0.00000 0.00000 -0.11196 -0.30657 0.00000
|
|
79 20G+4 0.05682 -0.18726 0.00000 0.00000 -0.06860
|
|
80 20G-4 0.14340 -0.15455 0.00000 0.00000 0.17264
|
|
81 21H 0 0.00000 0.00000 -0.00153 -0.01805 0.00000
|
|
82 21H+1 0.01148 0.00959 0.00000 0.00000 0.01309
|
|
83 21H-1 0.00416 -0.00280 0.00000 0.00000 -0.00604
|
|
84 21H+2 0.00000 0.00000 0.00556 0.00740 0.00000
|
|
85 21H-2 0.00000 0.00000 -0.00876 -0.00609 0.00000
|
|
86 21H+3 -0.00685 -0.01054 0.00000 0.00000 0.00145
|
|
87 21H-3 0.00847 0.00453 0.00000 0.00000 0.00228
|
|
88 21H+4 0.00000 0.00000 -0.00641 -0.01502 0.00000
|
|
89 21H-4 0.00000 0.00000 -0.01188 0.00443 0.00000
|
|
90 21H+5 0.01061 0.00426 0.00000 0.00000 0.01354
|
|
91 21H-5 -0.01513 -0.00630 0.00000 0.00000 -0.01718
|
|
92 2 H 1S -0.00777 -0.00419 0.00000 0.00000 -0.01326
|
|
93 2S 0.64610 0.65049 0.00000 0.00000 0.45819
|
|
94 3S -3.52964 -7.90445 0.00000 0.00000 0.66106
|
|
95 4S -4.17918 -5.23595 0.00000 0.00000 0.07743
|
|
96 5S 0.18342 0.20938 0.00000 0.00000 0.09731
|
|
97 6PX -0.07733 -0.10560 0.00000 0.00000 -0.05965
|
|
98 6PY 0.08600 -0.05592 0.00000 0.00000 -0.00377
|
|
99 6PZ 0.00000 0.00000 -0.05226 0.04376 0.00000
|
|
100 7PX 0.75321 1.00176 0.00000 0.00000 0.60274
|
|
101 7PY -0.71322 0.43534 0.00000 0.00000 0.03702
|
|
102 7PZ 0.00000 0.00000 0.41678 -0.40814 0.00000
|
|
103 8PX -2.63215 -4.39691 0.00000 0.00000 -0.89433
|
|
104 8PY 1.43636 -0.14726 0.00000 0.00000 -0.29030
|
|
105 8PZ 0.00000 0.00000 -0.42590 1.31557 0.00000
|
|
106 9PX -1.96034 -2.90749 0.00000 0.00000 -0.20087
|
|
107 9PY 0.95356 0.46534 0.00000 0.00000 -0.35182
|
|
108 9PZ 0.00000 0.00000 -0.09167 0.19420 0.00000
|
|
109 10D 0 0.02506 0.01971 0.00000 0.00000 -0.01641
|
|
110 10D+1 0.00000 0.00000 -0.03352 -0.03445 0.00000
|
|
111 10D-1 0.00000 0.00000 0.02280 0.00154 0.00000
|
|
112 10D+2 0.01554 -0.03680 0.00000 0.00000 0.01034
|
|
113 10D-2 0.04826 -0.02098 0.00000 0.00000 -0.03995
|
|
114 11D 0 -0.22205 -0.14605 0.00000 0.00000 0.01498
|
|
115 11D+1 0.00000 0.00000 0.27683 0.33853 0.00000
|
|
116 11D-1 0.00000 0.00000 -0.15755 -0.02977 0.00000
|
|
117 11D+2 -0.07724 0.26170 0.00000 0.00000 0.02908
|
|
118 11D-2 -0.37855 0.13075 0.00000 0.00000 0.17742
|
|
119 12D 0 0.85706 0.65129 0.00000 0.00000 0.42006
|
|
120 12D+1 0.00000 0.00000 -0.35410 0.50101 0.00000
|
|
121 12D-1 0.00000 0.00000 0.01238 -0.29210 0.00000
|
|
122 12D+2 -0.62525 -1.47536 0.00000 0.00000 -0.73600
|
|
123 12D-2 1.14504 0.05767 0.00000 0.00000 -0.03557
|
|
124 13F 0 0.00000 0.00000 -0.01589 -0.02281 0.00000
|
|
125 13F+1 0.02370 0.04203 0.00000 0.00000 0.00096
|
|
126 13F-1 -0.00691 0.00300 0.00000 0.00000 -0.01124
|
|
127 13F+2 0.00000 0.00000 -0.01590 0.01652 0.00000
|
|
128 13F-2 0.00000 0.00000 0.00954 -0.01223 0.00000
|
|
129 13F+3 -0.02507 -0.05440 0.00000 0.00000 -0.00776
|
|
130 13F-3 0.04003 0.00822 0.00000 0.00000 -0.03240
|
|
131 14F 0 0.00000 0.00000 0.22740 -0.06704 0.00000
|
|
132 14F+1 0.05199 -0.16048 0.00000 0.00000 0.26040
|
|
133 14F-1 -0.07227 -0.01139 0.00000 0.00000 0.12277
|
|
134 14F+2 0.00000 0.00000 0.10075 0.20787 0.00000
|
|
135 14F-2 0.00000 0.00000 -0.13384 -0.17627 0.00000
|
|
136 14F+3 0.06544 -0.02063 0.00000 0.00000 -0.15970
|
|
137 14F-3 0.04243 -0.03135 0.00000 0.00000 0.32180
|
|
138 15G 0 -0.01429 -0.00428 0.00000 0.00000 -0.01510
|
|
139 15G+1 0.00000 0.00000 0.00386 -0.01942 0.00000
|
|
140 15G-1 0.00000 0.00000 0.00838 0.00316 0.00000
|
|
141 15G+2 0.00678 0.01225 0.00000 0.00000 0.01323
|
|
142 15G-2 -0.01256 0.00181 0.00000 0.00000 -0.00639
|
|
143 15G+3 0.00000 0.00000 -0.01096 0.01216 0.00000
|
|
144 15G-3 0.00000 0.00000 -0.00039 -0.02443 0.00000
|
|
145 15G+4 -0.00039 -0.02698 0.00000 0.00000 -0.00974
|
|
146 15G-4 0.02783 0.00386 0.00000 0.00000 -0.00243
|
|
147 3 Cl 1S 0.00712 -0.00245 0.00000 0.00000 0.00816
|
|
148 2S -0.00114 -0.00717 0.00000 0.00000 -0.00280
|
|
149 3S 0.07884 -0.04492 0.00000 0.00000 0.08684
|
|
150 4S 0.11740 -0.19478 0.00000 0.00000 0.10335
|
|
151 5S 0.25971 0.39328 0.00000 0.00000 0.30172
|
|
152 6S -0.85356 -0.09480 0.00000 0.00000 -0.61737
|
|
153 7S 0.02195 0.05962 0.00000 0.00000 -0.38705
|
|
154 8PX 0.00019 0.00304 0.00000 0.00000 -0.00575
|
|
155 8PY -0.00726 -0.01539 0.00000 0.00000 -0.00594
|
|
156 8PZ 0.00000 0.00000 -0.00339 0.00712 0.00000
|
|
157 9PX -0.00486 -0.01245 0.00000 0.00000 0.02872
|
|
158 9PY 0.03776 0.06258 0.00000 0.00000 0.03092
|
|
159 9PZ 0.00000 0.00000 0.01635 -0.03344 0.00000
|
|
160 10PX -0.04560 -0.06023 0.00000 0.00000 0.16169
|
|
161 10PY 0.22871 0.27334 0.00000 0.00000 0.17463
|
|
162 10PZ 0.00000 0.00000 0.08831 -0.17420 0.00000
|
|
163 11PX 0.15715 0.12710 0.00000 0.00000 -0.24953
|
|
164 11PY -0.39374 -0.10445 0.00000 0.00000 -0.19183
|
|
165 11PZ 0.00000 0.00000 -0.12233 0.22530 0.00000
|
|
166 12PX -0.20193 -0.38111 0.00000 0.00000 0.02919
|
|
167 12PY -0.39678 0.08035 0.00000 0.00000 -0.70429
|
|
168 12PZ 0.00000 0.00000 0.01438 -0.02586 0.00000
|
|
169 13PX 0.04749 0.03511 0.00000 0.00000 0.01496
|
|
170 13PY 0.04474 -0.00201 0.00000 0.00000 -0.03753
|
|
171 13PZ 0.00000 0.00000 0.00987 -0.00489 0.00000
|
|
172 14D 0 0.00139 0.03234 0.00000 0.00000 0.21918
|
|
173 14D+1 0.00000 0.00000 -0.03805 -0.02751 0.00000
|
|
174 14D-1 0.00000 0.00000 0.01889 -0.04106 0.00000
|
|
175 14D+2 0.23105 -0.02291 0.00000 0.00000 0.23381
|
|
176 14D-2 -0.14317 -0.34209 0.00000 0.00000 0.07095
|
|
177 15D 0 0.09908 0.13390 0.00000 0.00000 0.08379
|
|
178 15D+1 0.00000 0.00000 0.07732 0.01012 0.00000
|
|
179 15D-1 0.00000 0.00000 -0.13191 0.25688 0.00000
|
|
180 15D+2 0.17641 0.18558 0.00000 0.00000 0.26338
|
|
181 15D-2 0.01524 0.01042 0.00000 0.00000 -0.24240
|
|
182 16D 0 -0.01178 -0.10182 0.00000 0.00000 -0.03799
|
|
183 16D+1 0.00000 0.00000 -0.04018 -0.00519 0.00000
|
|
184 16D-1 0.00000 0.00000 0.06060 -0.13312 0.00000
|
|
185 16D+2 -0.05312 -0.14207 0.00000 0.00000 -0.10616
|
|
186 16D-2 0.02382 -0.01456 0.00000 0.00000 0.10442
|
|
187 17D 0 0.00178 -0.02120 0.00000 0.00000 -0.00012
|
|
188 17D+1 0.00000 0.00000 -0.00932 -0.00130 0.00000
|
|
189 17D-1 0.00000 0.00000 0.00510 -0.00748 0.00000
|
|
190 17D+2 -0.01335 -0.02593 0.00000 0.00000 -0.00582
|
|
191 17D-2 0.01133 -0.00483 0.00000 0.00000 0.00356
|
|
192 18F 0 0.00000 0.00000 -0.00455 0.03407 0.00000
|
|
193 18F+1 0.06126 0.03678 0.00000 0.00000 -0.01142
|
|
194 18F-1 -0.04993 0.20559 0.00000 0.00000 0.06845
|
|
195 18F+2 0.00000 0.00000 0.00254 0.06228 0.00000
|
|
196 18F-2 0.00000 0.00000 0.04418 -0.01222 0.00000
|
|
197 18F+3 0.10643 0.18733 0.00000 0.00000 -0.12421
|
|
198 18F-3 0.20914 0.07224 0.00000 0.00000 0.00417
|
|
199 19F 0 0.00000 0.00000 0.01244 -0.07073 0.00000
|
|
200 19F+1 -0.04939 0.02340 0.00000 0.00000 -0.06260
|
|
201 19F-1 0.11402 -0.10290 0.00000 0.00000 0.14162
|
|
202 19F+2 0.00000 0.00000 0.06291 -0.18977 0.00000
|
|
203 19F-2 0.00000 0.00000 -0.19540 -0.05328 0.00000
|
|
204 19F+3 -0.06884 0.07560 0.00000 0.00000 0.28688
|
|
205 19F-3 -0.12725 -0.08519 0.00000 0.00000 0.13650
|
|
206 20F 0 0.00000 0.00000 0.04598 -0.06388 0.00000
|
|
207 20F+1 0.05516 -0.03422 0.00000 0.00000 0.12798
|
|
208 20F-1 -0.14369 0.19530 0.00000 0.00000 -0.09256
|
|
209 20F+2 0.00000 0.00000 -0.01023 0.04172 0.00000
|
|
210 20F-2 0.00000 0.00000 0.29515 0.07458 0.00000
|
|
211 20F+3 0.07170 -0.12691 0.00000 0.00000 -0.15295
|
|
212 20F-3 0.15242 0.21722 0.00000 0.00000 -0.01159
|
|
213 21G 0 0.09524 -0.13116 0.00000 0.00000 -0.05670
|
|
214 21G+1 0.00000 0.00000 -0.03640 -0.00914 0.00000
|
|
215 21G-1 0.00000 0.00000 0.04557 -0.16593 0.00000
|
|
216 21G+2 0.09281 -0.16051 0.00000 0.00000 -0.06128
|
|
217 21G-2 0.05709 -0.01633 0.00000 0.00000 0.05503
|
|
218 21G+3 0.00000 0.00000 -0.09943 -0.01229 0.00000
|
|
219 21G-3 0.00000 0.00000 0.04221 -0.13396 0.00000
|
|
220 21G+4 -0.06283 -0.09989 0.00000 0.00000 -0.05370
|
|
221 21G-4 0.05635 -0.00210 0.00000 0.00000 0.09800
|
|
222 22G 0 -0.06154 0.03498 0.00000 0.00000 0.03829
|
|
223 22G+1 0.00000 0.00000 0.05221 0.00960 0.00000
|
|
224 22G-1 0.00000 0.00000 -0.06161 0.27159 0.00000
|
|
225 22G+2 -0.06791 0.06265 0.00000 0.00000 0.08345
|
|
226 22G-2 -0.01719 0.03828 0.00000 0.00000 -0.11216
|
|
227 22G+3 0.00000 0.00000 0.13407 0.04389 0.00000
|
|
228 22G-3 0.00000 0.00000 -0.03360 0.22508 0.00000
|
|
229 22G+4 -0.03420 0.08711 0.00000 0.00000 0.11395
|
|
230 22G-4 -0.05346 0.11859 0.00000 0.00000 -0.19391
|
|
231 23H 0 0.00000 0.00000 0.05379 -0.33190 0.00000
|
|
232 23H+1 0.05457 -0.05393 0.00000 0.00000 0.22556
|
|
233 23H-1 -0.34076 0.17116 0.00000 0.00000 0.28476
|
|
234 23H+2 0.00000 0.00000 0.07050 -0.41080 0.00000
|
|
235 23H-2 0.00000 0.00000 0.28602 0.13015 0.00000
|
|
236 23H+3 0.12846 -0.13920 0.00000 0.00000 0.57419
|
|
237 23H-3 -0.19466 0.12500 0.00000 0.00000 -0.00943
|
|
238 23H+4 0.00000 0.00000 -0.00388 -0.21364 0.00000
|
|
239 23H-4 0.00000 0.00000 0.50066 0.12719 0.00000
|
|
240 23H+5 0.03514 -0.22514 0.00000 0.00000 0.05852
|
|
241 23H-5 0.15752 0.04073 0.00000 0.00000 0.05411
|
|
121 122 123 124 125
|
|
V V V V V
|
|
Eigenvalues -- 6.16381 6.17351 6.18441 6.20740 6.21296
|
|
1 1 O 1S 0.01567 0.00000 -0.02825 -0.02128 0.00000
|
|
2 2S 0.01234 0.00000 0.05374 0.05930 0.00000
|
|
3 3S 0.20751 0.00000 -0.10186 0.01069 0.00000
|
|
4 4S -0.36814 0.00000 0.84746 0.22563 0.00000
|
|
5 5S -2.66401 0.00000 0.68295 1.61379 0.00000
|
|
6 6S -0.79718 0.00000 -3.39027 -1.35558 0.00000
|
|
7 7PX 0.04080 0.00000 -0.01167 -0.00963 0.00000
|
|
8 7PY -0.01973 0.00000 0.01542 0.00942 0.00000
|
|
9 7PZ 0.00000 0.00903 0.00000 0.00000 -0.00038
|
|
10 8PX -0.02636 0.00000 -0.06124 0.13273 0.00000
|
|
11 8PY -0.35799 0.00000 0.24933 0.24860 0.00000
|
|
12 8PZ 0.00000 0.20632 0.00000 0.00000 -0.00277
|
|
13 9PX 1.43321 0.00000 -0.31110 -0.73060 0.00000
|
|
14 9PY 0.85741 0.00000 -0.82748 -1.07657 0.00000
|
|
15 9PZ 0.00000 -0.65295 0.00000 0.00000 0.00638
|
|
16 10PX 2.20040 0.00000 -0.96007 -1.62717 0.00000
|
|
17 10PY 0.45506 0.00000 4.99070 3.74032 0.00000
|
|
18 10PZ 0.00000 -0.47960 0.00000 0.00000 0.04933
|
|
19 11PX 0.12668 0.00000 0.06688 -0.15708 0.00000
|
|
20 11PY -0.10016 0.00000 0.65626 0.53459 0.00000
|
|
21 11PZ 0.00000 -0.03462 0.00000 0.00000 0.01129
|
|
22 12D 0 -0.00537 0.00000 0.00184 -0.00544 0.00000
|
|
23 12D+1 0.00000 0.00638 0.00000 0.00000 0.00009
|
|
24 12D-1 0.00000 -0.00020 0.00000 0.00000 -0.00031
|
|
25 12D+2 -0.00684 0.00000 -0.00675 0.00172 0.00000
|
|
26 12D-2 -0.01261 0.00000 0.00134 0.00102 0.00000
|
|
27 13D 0 -0.01227 0.00000 0.02521 0.05751 0.00000
|
|
28 13D+1 0.00000 -0.03160 0.00000 0.00000 -0.00195
|
|
29 13D-1 0.00000 0.02271 0.00000 0.00000 -0.00332
|
|
30 13D+2 0.04380 0.00000 0.07756 -0.00826 0.00000
|
|
31 13D-2 0.09550 0.00000 0.02268 -0.02032 0.00000
|
|
32 14D 0 0.30191 0.00000 -0.14577 -0.27629 0.00000
|
|
33 14D+1 0.00000 0.51987 0.00000 0.00000 -0.00815
|
|
34 14D-1 0.00000 -0.03605 0.00000 0.00000 -0.01863
|
|
35 14D+2 -1.12879 0.00000 -0.01462 0.36214 0.00000
|
|
36 14D-2 -0.52804 0.00000 -0.37943 -0.02277 0.00000
|
|
37 15D 0 0.18122 0.00000 0.69927 0.39975 0.00000
|
|
38 15D+1 0.00000 0.38002 0.00000 0.00000 -0.04272
|
|
39 15D-1 0.00000 0.01301 0.00000 0.00000 -0.03475
|
|
40 15D+2 -1.42078 0.00000 1.93222 1.79492 0.00000
|
|
41 15D-2 -0.69245 0.00000 -0.83325 -0.70333 0.00000
|
|
42 16F 0 0.00000 0.00113 0.00000 0.00000 -0.00054
|
|
43 16F+1 0.02981 0.00000 -0.00478 -0.00873 0.00000
|
|
44 16F-1 0.00975 0.00000 0.02394 0.01804 0.00000
|
|
45 16F+2 0.00000 0.01426 0.00000 0.00000 -0.00102
|
|
46 16F-2 0.00000 -0.00599 0.00000 0.00000 0.00110
|
|
47 16F+3 0.00173 0.00000 -0.00248 -0.00272 0.00000
|
|
48 16F-3 -0.00274 0.00000 -0.02782 0.00986 0.00000
|
|
49 17F 0 0.00000 -0.02413 0.00000 0.00000 0.00485
|
|
50 17F+1 -0.25399 0.00000 0.05667 0.07040 0.00000
|
|
51 17F-1 -0.06121 0.00000 -0.19670 -0.14676 0.00000
|
|
52 17F+2 0.00000 -0.08414 0.00000 0.00000 0.00486
|
|
53 17F-2 0.00000 0.04190 0.00000 0.00000 -0.00828
|
|
54 17F+3 -0.01045 0.00000 0.00224 -0.00438 0.00000
|
|
55 17F-3 -0.00309 0.00000 0.21567 -0.07203 0.00000
|
|
56 18F 0 0.00000 0.18209 0.00000 0.00000 -0.00732
|
|
57 18F+1 -0.02611 0.00000 -0.00803 0.15266 0.00000
|
|
58 18F-1 -0.18897 0.00000 -0.34357 -0.35573 0.00000
|
|
59 18F+2 0.00000 -0.22700 0.00000 0.00000 0.02022
|
|
60 18F-2 0.00000 -0.08538 0.00000 0.00000 0.05967
|
|
61 18F+3 1.16750 0.00000 -0.17283 -0.18217 0.00000
|
|
62 18F-3 0.48896 0.00000 -0.33376 -0.03150 0.00000
|
|
63 19G 0 -0.01052 0.00000 0.01951 0.00872 0.00000
|
|
64 19G+1 0.00000 0.00603 0.00000 0.00000 -0.00278
|
|
65 19G-1 0.00000 0.00397 0.00000 0.00000 -0.00102
|
|
66 19G+2 -0.00280 0.00000 0.01670 0.00306 0.00000
|
|
67 19G-2 -0.00338 0.00000 -0.01118 -0.00366 0.00000
|
|
68 19G+3 0.00000 -0.01112 0.00000 0.00000 0.00416
|
|
69 19G-3 0.00000 -0.01892 0.00000 0.00000 0.00285
|
|
70 19G+4 0.02711 0.00000 -0.00218 0.03690 0.00000
|
|
71 19G-4 -0.02899 0.00000 0.00464 0.00592 0.00000
|
|
72 20G 0 0.05022 0.00000 -0.15670 -0.05998 0.00000
|
|
73 20G+1 0.00000 -0.12768 0.00000 0.00000 0.02459
|
|
74 20G-1 0.00000 -0.00653 0.00000 0.00000 0.00696
|
|
75 20G+2 0.10052 0.00000 -0.14593 -0.05919 0.00000
|
|
76 20G-2 0.09099 0.00000 0.14959 0.03914 0.00000
|
|
77 20G+3 0.00000 0.15254 0.00000 0.00000 -0.03840
|
|
78 20G-3 0.00000 0.13071 0.00000 0.00000 -0.02479
|
|
79 20G+4 -0.45627 0.00000 -0.01749 -0.31483 0.00000
|
|
80 20G-4 0.24618 0.00000 -0.13474 -0.08592 0.00000
|
|
81 21H 0 0.00000 -0.01033 0.00000 0.00000 0.00074
|
|
82 21H+1 -0.00031 0.00000 0.00038 -0.00113 0.00000
|
|
83 21H-1 0.00388 0.00000 0.00972 0.00905 0.00000
|
|
84 21H+2 0.00000 0.01203 0.00000 0.00000 -0.00059
|
|
85 21H-2 0.00000 -0.00475 0.00000 0.00000 -0.00083
|
|
86 21H+3 -0.01159 0.00000 -0.00482 0.00094 0.00000
|
|
87 21H-3 -0.01045 0.00000 0.00634 0.00341 0.00000
|
|
88 21H+4 0.00000 -0.00300 0.00000 0.00000 -0.00029
|
|
89 21H-4 0.00000 0.00388 0.00000 0.00000 0.00169
|
|
90 21H+5 0.05319 0.00000 0.01107 0.00051 0.00000
|
|
91 21H-5 0.01347 0.00000 0.00537 0.02142 0.00000
|
|
92 2 H 1S -0.01859 0.00000 0.01018 -0.01158 0.00000
|
|
93 2S 0.23411 0.00000 -0.01150 0.12526 0.00000
|
|
94 3S 3.85523 0.00000 -2.19285 -3.10272 0.00000
|
|
95 4S 0.51979 0.00000 0.29045 -0.87234 0.00000
|
|
96 5S 0.03040 0.00000 -0.10006 -0.10895 0.00000
|
|
97 6PX -0.03564 0.00000 -0.02177 0.03005 0.00000
|
|
98 6PY -0.07628 0.00000 -0.08950 0.01721 0.00000
|
|
99 6PZ 0.00000 0.04011 0.00000 0.00000 0.00217
|
|
100 7PX 0.23733 0.00000 0.24177 -0.15566 0.00000
|
|
101 7PY 0.70357 0.00000 0.73621 -0.11380 0.00000
|
|
102 7PZ 0.00000 -0.36505 0.00000 0.00000 -0.01038
|
|
103 8PX 1.53018 0.00000 -1.23012 -1.15497 0.00000
|
|
104 8PY -3.03806 0.00000 -1.02998 0.10451 0.00000
|
|
105 8PZ 0.00000 1.03954 0.00000 0.00000 -0.01590
|
|
106 9PX 0.38254 0.00000 -0.15138 -0.66847 0.00000
|
|
107 9PY -0.38140 0.00000 -0.47228 0.05987 0.00000
|
|
108 9PZ 0.00000 0.18096 0.00000 0.00000 -0.03314
|
|
109 10D 0 0.01671 0.00000 -0.00809 -0.02876 0.00000
|
|
110 10D+1 0.00000 -0.02937 0.00000 0.00000 -0.00418
|
|
111 10D-1 0.00000 0.02900 0.00000 0.00000 -0.00286
|
|
112 10D+2 0.00748 0.00000 0.02749 0.02066 0.00000
|
|
113 10D-2 0.09923 0.00000 -0.02399 -0.03029 0.00000
|
|
114 11D 0 -0.32891 0.00000 0.11617 0.22652 0.00000
|
|
115 11D+1 0.00000 0.25195 0.00000 0.00000 0.02166
|
|
116 11D-1 0.00000 -0.21116 0.00000 0.00000 0.02155
|
|
117 11D+2 0.21323 0.00000 -0.26278 -0.25646 0.00000
|
|
118 11D-2 -0.95992 0.00000 0.23123 0.11280 0.00000
|
|
119 12D 0 0.13367 0.00000 -0.11854 -0.01315 0.00000
|
|
120 12D+1 0.00000 0.49900 0.00000 0.00000 -0.02977
|
|
121 12D-1 0.00000 -0.19037 0.00000 0.00000 0.05198
|
|
122 12D+2 0.17562 0.00000 -0.50291 -0.09699 0.00000
|
|
123 12D-2 -1.19823 0.00000 -0.75037 0.07515 0.00000
|
|
124 13F 0 0.00000 -0.00437 0.00000 0.00000 0.00183
|
|
125 13F+1 -0.00588 0.00000 0.00487 0.00678 0.00000
|
|
126 13F-1 0.00929 0.00000 -0.00716 0.00778 0.00000
|
|
127 13F+2 0.00000 0.00823 0.00000 0.00000 -0.00285
|
|
128 13F-2 0.00000 -0.00013 0.00000 0.00000 -0.00027
|
|
129 13F+3 -0.01795 0.00000 -0.00345 -0.02775 0.00000
|
|
130 13F-3 -0.02672 0.00000 -0.01682 -0.03261 0.00000
|
|
131 14F 0 0.00000 -0.22295 0.00000 0.00000 0.00663
|
|
132 14F+1 -0.01846 0.00000 0.04101 0.03075 0.00000
|
|
133 14F-1 0.09891 0.00000 0.08234 -0.07404 0.00000
|
|
134 14F+2 0.00000 0.17298 0.00000 0.00000 0.02271
|
|
135 14F-2 0.00000 -0.27470 0.00000 0.00000 0.05763
|
|
136 14F+3 0.18009 0.00000 -0.36462 0.09797 0.00000
|
|
137 14F-3 -0.82606 0.00000 -0.10747 0.20944 0.00000
|
|
138 15G 0 -0.00481 0.00000 -0.00016 -0.00360 0.00000
|
|
139 15G+1 0.00000 -0.01805 0.00000 0.00000 0.00051
|
|
140 15G-1 0.00000 0.01032 0.00000 0.00000 -0.00126
|
|
141 15G+2 0.01007 0.00000 0.00704 0.00256 0.00000
|
|
142 15G-2 0.01566 0.00000 0.00469 -0.00231 0.00000
|
|
143 15G+3 0.00000 0.00438 0.00000 0.00000 0.00108
|
|
144 15G-3 0.00000 -0.02112 0.00000 0.00000 0.00304
|
|
145 15G+4 -0.01467 0.00000 -0.02787 -0.00554 0.00000
|
|
146 15G-4 -0.05510 0.00000 -0.01186 -0.00970 0.00000
|
|
147 3 Cl 1S -0.01102 0.00000 0.01637 0.00205 0.00000
|
|
148 2S 0.00041 0.00000 0.00395 0.00499 0.00000
|
|
149 3S -0.12859 0.00000 0.22119 0.05088 0.00000
|
|
150 4S -0.25363 0.00000 0.71769 0.34706 0.00000
|
|
151 5S 0.29646 0.00000 -2.38440 -1.76687 0.00000
|
|
152 6S -0.44431 0.00000 3.91591 2.97418 0.00000
|
|
153 7S -0.08461 0.00000 1.42310 1.21504 0.00000
|
|
154 8PX 0.00101 0.00000 -0.00220 -0.00167 0.00000
|
|
155 8PY -0.00151 0.00000 0.02273 0.01938 0.00000
|
|
156 8PZ 0.00000 -0.00045 0.00000 0.00000 -0.00004
|
|
157 9PX -0.00673 0.00000 0.01376 0.00608 0.00000
|
|
158 9PY 0.00644 0.00000 -0.13354 -0.11207 0.00000
|
|
159 9PZ 0.00000 0.00283 0.00000 0.00000 0.00006
|
|
160 10PX -0.05029 0.00000 0.09279 0.02863 0.00000
|
|
161 10PY 0.05273 0.00000 -0.86010 -0.70128 0.00000
|
|
162 10PZ 0.00000 0.01768 0.00000 0.00000 -0.00011
|
|
163 11PX 0.11364 0.00000 -0.20026 -0.01040 0.00000
|
|
164 11PY -0.16721 0.00000 1.33841 1.00352 0.00000
|
|
165 11PZ 0.00000 -0.03420 0.00000 0.00000 0.00272
|
|
166 12PX -0.15922 0.00000 0.11131 -0.12265 0.00000
|
|
167 12PY -0.23964 0.00000 2.80617 2.30193 0.00000
|
|
168 12PZ 0.00000 0.04246 0.00000 0.00000 -0.01232
|
|
169 13PX 0.00117 0.00000 -0.00404 -0.02033 0.00000
|
|
170 13PY -0.02691 0.00000 0.21918 0.16292 0.00000
|
|
171 13PZ 0.00000 0.00745 0.00000 0.00000 -0.00244
|
|
172 14D 0 0.03501 0.00000 -0.50170 -0.46781 0.00000
|
|
173 14D+1 0.00000 -0.01575 0.00000 0.00000 0.00226
|
|
174 14D-1 0.00000 0.05349 0.00000 0.00000 -0.01481
|
|
175 14D+2 0.19628 0.00000 -1.12733 -0.83148 0.00000
|
|
176 14D-2 -0.10149 0.00000 0.11152 -0.15944 0.00000
|
|
177 15D 0 0.01956 0.00000 -0.59114 -0.47140 0.00000
|
|
178 15D+1 0.00000 -0.00720 0.00000 0.00000 0.00403
|
|
179 15D-1 0.00000 -0.03663 0.00000 0.00000 0.00248
|
|
180 15D+2 0.04670 0.00000 -0.93167 -0.80153 0.00000
|
|
181 15D-2 0.05641 0.00000 -0.14622 -0.02015 0.00000
|
|
182 16D 0 0.00874 0.00000 0.19184 0.16743 0.00000
|
|
183 16D+1 0.00000 0.00353 0.00000 0.00000 -0.00187
|
|
184 16D-1 0.00000 0.01547 0.00000 0.00000 -0.00082
|
|
185 16D+2 0.00231 0.00000 0.30689 0.28373 0.00000
|
|
186 16D-2 -0.00819 0.00000 0.04287 0.01193 0.00000
|
|
187 17D 0 0.00001 0.00000 0.00323 0.00347 0.00000
|
|
188 17D+1 0.00000 0.00001 0.00000 0.00000 -0.00041
|
|
189 17D-1 0.00000 -0.00136 0.00000 0.00000 0.00036
|
|
190 17D+2 -0.00973 0.00000 0.00577 0.00377 0.00000
|
|
191 17D-2 -0.00075 0.00000 -0.00422 0.00695 0.00000
|
|
192 18F 0 0.00000 -0.06623 0.00000 0.00000 0.01831
|
|
193 18F+1 0.00104 0.00000 -0.11292 0.08687 0.00000
|
|
194 18F-1 0.02563 0.00000 -0.04523 0.00258 0.00000
|
|
195 18F+2 0.00000 -0.07078 0.00000 0.00000 0.01588
|
|
196 18F-2 0.00000 -0.00155 0.00000 0.00000 0.01210
|
|
197 18F+3 -0.13890 0.00000 -0.18379 0.26973 0.00000
|
|
198 18F-3 0.33694 0.00000 -0.22611 0.12287 0.00000
|
|
199 19F 0 0.00000 0.14591 0.00000 0.00000 -0.04330
|
|
200 19F+1 -0.02754 0.00000 0.25055 -0.17501 0.00000
|
|
201 19F-1 -0.07174 0.00000 -0.36623 -0.54107 0.00000
|
|
202 19F+2 0.00000 0.09887 0.00000 0.00000 -0.01309
|
|
203 19F-2 0.00000 -0.05734 0.00000 0.00000 -0.01490
|
|
204 19F+3 0.32006 0.00000 0.34543 -0.37385 0.00000
|
|
205 19F-3 -0.42716 0.00000 -0.65112 -1.05480 0.00000
|
|
206 20F 0 0.00000 -0.13320 0.00000 0.00000 0.04331
|
|
207 20F+1 0.02717 0.00000 -0.23628 0.17973 0.00000
|
|
208 20F-1 0.06393 0.00000 0.07824 0.30066 0.00000
|
|
209 20F+2 0.00000 -0.06116 0.00000 0.00000 0.00720
|
|
210 20F-2 0.00000 0.05232 0.00000 0.00000 0.01629
|
|
211 20F+3 -0.32821 0.00000 -0.25572 0.34911 0.00000
|
|
212 20F-3 0.37873 0.00000 0.36445 0.74458 0.00000
|
|
213 21G 0 0.02092 0.00000 0.05083 0.07608 0.00000
|
|
214 21G+1 0.00000 -0.00638 0.00000 0.00000 -0.00215
|
|
215 21G-1 0.00000 0.01464 0.00000 0.00000 -0.00030
|
|
216 21G+2 0.01676 0.00000 0.10405 0.11344 0.00000
|
|
217 21G-2 0.00861 0.00000 -0.00942 0.01254 0.00000
|
|
218 21G+3 0.00000 0.01974 0.00000 0.00000 -0.00364
|
|
219 21G-3 0.00000 0.02971 0.00000 0.00000 -0.00308
|
|
220 21G+4 0.00001 0.00000 0.15504 0.16357 0.00000
|
|
221 21G-4 0.03035 0.00000 0.02709 0.01021 0.00000
|
|
222 22G 0 0.01355 0.00000 -0.10933 -0.10230 0.00000
|
|
223 22G+1 0.00000 0.00680 0.00000 0.00000 0.00237
|
|
224 22G-1 0.00000 -0.03456 0.00000 0.00000 -0.00066
|
|
225 22G+2 -0.02405 0.00000 -0.15486 -0.14704 0.00000
|
|
226 22G-2 -0.07771 0.00000 0.00113 -0.00832 0.00000
|
|
227 22G+3 0.00000 -0.00402 0.00000 0.00000 -0.00603
|
|
228 22G-3 0.00000 -0.08492 0.00000 0.00000 0.01864
|
|
229 22G+4 -0.19232 0.00000 -0.02577 -0.23628 0.00000
|
|
230 22G-4 -0.20639 0.00000 -0.07660 0.10144 0.00000
|
|
231 23H 0 0.00000 -0.12967 0.00000 0.00000 -0.63841
|
|
232 23H+1 0.00390 0.00000 -0.12093 -0.18114 0.00000
|
|
233 23H-1 -0.04512 0.00000 0.18384 -0.11496 0.00000
|
|
234 23H+2 0.00000 -0.11888 0.00000 0.00000 0.68662
|
|
235 23H-2 0.00000 0.71430 0.00000 0.00000 0.14325
|
|
236 23H+3 -0.14739 0.00000 -0.20391 0.37638 0.00000
|
|
237 23H-3 0.20587 0.00000 -0.65048 -0.04064 0.00000
|
|
238 23H+4 0.00000 0.47213 0.00000 0.00000 -0.29068
|
|
239 23H-4 0.00000 -0.38031 0.00000 0.00000 -0.11363
|
|
240 23H+5 0.51805 0.00000 0.17940 -0.33998 0.00000
|
|
241 23H-5 -0.41762 0.00000 0.13338 -0.42651 0.00000
|
|
126 127 128 129 130
|
|
V V V V V
|
|
Eigenvalues -- 6.21325 6.23023 6.24049 6.30566 6.31169
|
|
1 1 O 1S 0.00346 -0.03492 0.00000 0.00000 0.00145
|
|
2 2S 0.00483 0.04194 0.00000 0.00000 -0.00078
|
|
3 3S 0.06588 -0.23010 0.00000 0.00000 0.01079
|
|
4 4S -0.33148 1.20038 0.00000 0.00000 -0.04447
|
|
5 5S 0.33172 1.92757 0.00000 0.00000 0.21425
|
|
6 6S 0.90764 -3.32915 0.00000 0.00000 0.73247
|
|
7 7PX -0.00079 -0.01604 0.00000 0.00000 0.00285
|
|
8 7PY -0.00636 0.03226 0.00000 0.00000 -0.00150
|
|
9 7PZ 0.00000 0.00000 -0.00039 -0.00637 0.00000
|
|
10 8PX 0.03899 0.06071 0.00000 0.00000 0.02081
|
|
11 8PY -0.08487 0.57922 0.00000 0.00000 -0.03056
|
|
12 8PZ 0.00000 0.00000 -0.01384 -0.14801 0.00000
|
|
13 9PX 0.04344 -1.40157 0.00000 0.00000 -0.09098
|
|
14 9PY 0.14205 -1.72800 0.00000 0.00000 0.14233
|
|
15 9PZ 0.00000 0.00000 0.02411 0.44792 0.00000
|
|
16 10PX -0.49891 -1.24566 0.00000 0.00000 0.07026
|
|
17 10PY -0.01820 3.82311 0.00000 0.00000 -0.57157
|
|
18 10PZ 0.00000 0.00000 -0.27813 0.23540 0.00000
|
|
19 11PX -0.10994 0.03302 0.00000 0.00000 -0.10005
|
|
20 11PY -0.04507 0.71277 0.00000 0.00000 -0.05224
|
|
21 11PZ 0.00000 0.00000 -0.04141 0.01386 0.00000
|
|
22 12D 0 -0.00411 0.00752 0.00000 0.00000 0.00032
|
|
23 12D+1 0.00000 0.00000 -0.00115 -0.00462 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00165 0.00120 0.00000
|
|
25 12D+2 0.00075 0.00087 0.00000 0.00000 -0.00051
|
|
26 12D-2 -0.00430 0.01659 0.00000 0.00000 -0.00071
|
|
27 13D 0 0.01582 0.01381 0.00000 0.00000 -0.01535
|
|
28 13D+1 0.00000 0.00000 0.00688 0.00379 0.00000
|
|
29 13D-1 0.00000 0.00000 0.02061 -0.00209 0.00000
|
|
30 13D+2 -0.01872 0.03535 0.00000 0.00000 0.00254
|
|
31 13D-2 0.00342 -0.05917 0.00000 0.00000 0.00688
|
|
32 14D 0 -0.06874 -0.21050 0.00000 0.00000 -0.01525
|
|
33 14D+1 0.00000 0.00000 0.02067 -0.38239 0.00000
|
|
34 14D-1 0.00000 0.00000 0.10674 0.07909 0.00000
|
|
35 14D+2 -0.00527 0.73186 0.00000 0.00000 0.00508
|
|
36 14D-2 -0.12390 0.45302 0.00000 0.00000 0.01125
|
|
37 15D 0 -0.17011 0.79731 0.00000 0.00000 0.00081
|
|
38 15D+1 0.00000 0.00000 0.19093 -0.12816 0.00000
|
|
39 15D-1 0.00000 0.00000 0.27885 0.05911 0.00000
|
|
40 15D+2 0.00489 2.31137 0.00000 0.00000 -0.31604
|
|
41 15D-2 -0.12409 -0.17143 0.00000 0.00000 0.12125
|
|
42 16F 0 0.00000 0.00000 0.00072 0.00075 0.00000
|
|
43 16F+1 -0.00280 -0.00893 0.00000 0.00000 0.00122
|
|
44 16F-1 0.00022 0.01518 0.00000 0.00000 -0.00146
|
|
45 16F+2 0.00000 0.00000 0.00663 -0.00330 0.00000
|
|
46 16F-2 0.00000 0.00000 -0.00357 0.00195 0.00000
|
|
47 16F+3 -0.00260 0.00607 0.00000 0.00000 0.00094
|
|
48 16F-3 0.01149 -0.02103 0.00000 0.00000 0.00147
|
|
49 17F 0 0.00000 0.00000 -0.00400 0.00864 0.00000
|
|
50 17F+1 0.01301 0.10597 0.00000 0.00000 -0.01055
|
|
51 17F-1 0.00389 -0.14489 0.00000 0.00000 0.01085
|
|
52 17F+2 0.00000 0.00000 -0.03665 0.00973 0.00000
|
|
53 17F-2 0.00000 0.00000 0.02995 -0.00907 0.00000
|
|
54 17F+3 0.01117 -0.05538 0.00000 0.00000 -0.00616
|
|
55 17F-3 -0.10102 0.21148 0.00000 0.00000 -0.01227
|
|
56 18F 0 0.00000 0.00000 0.01128 -0.16192 0.00000
|
|
57 18F+1 0.12560 -0.14760 0.00000 0.00000 -0.00286
|
|
58 18F-1 -0.07413 -0.13528 0.00000 0.00000 0.03818
|
|
59 18F+2 0.00000 0.00000 -0.05415 0.20566 0.00000
|
|
60 18F-2 0.00000 0.00000 -0.36980 -0.10523 0.00000
|
|
61 18F+3 0.14493 -0.87650 0.00000 0.00000 0.05340
|
|
62 18F-3 0.25325 -0.84257 0.00000 0.00000 0.03429
|
|
63 19G 0 -0.00719 0.02558 0.00000 0.00000 -0.00280
|
|
64 19G+1 0.00000 0.00000 0.00894 -0.00267 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00677 0.00199 0.00000
|
|
66 19G+2 -0.00159 0.01026 0.00000 0.00000 0.00019
|
|
67 19G-2 0.00336 -0.01362 0.00000 0.00000 0.00399
|
|
68 19G+3 0.00000 0.00000 -0.01845 0.00127 0.00000
|
|
69 19G-3 0.00000 0.00000 -0.01746 -0.00039 0.00000
|
|
70 19G+4 0.01653 -0.01211 0.00000 0.00000 -0.00054
|
|
71 19G-4 0.00305 0.00407 0.00000 0.00000 -0.00242
|
|
72 20G 0 0.06182 -0.19097 0.00000 0.00000 0.02201
|
|
73 20G+1 0.00000 0.00000 -0.08579 0.06490 0.00000
|
|
74 20G-1 0.00000 0.00000 -0.04832 -0.02751 0.00000
|
|
75 20G+2 0.00864 -0.13043 0.00000 0.00000 -0.00137
|
|
76 20G-2 -0.03030 0.11433 0.00000 0.00000 -0.03915
|
|
77 20G+3 0.00000 0.00000 0.17469 -0.04238 0.00000
|
|
78 20G-3 0.00000 0.00000 0.15007 0.02659 0.00000
|
|
79 20G+4 -0.16674 0.23401 0.00000 0.00000 0.00439
|
|
80 20G-4 -0.03298 -0.05403 0.00000 0.00000 0.02936
|
|
81 21H 0 0.00000 0.00000 -0.00398 0.00647 0.00000
|
|
82 21H+1 -0.00173 0.00429 0.00000 0.00000 -0.00034
|
|
83 21H-1 0.00084 0.00552 0.00000 0.00000 -0.00206
|
|
84 21H+2 0.00000 0.00000 0.00273 -0.00858 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00438 0.00259 0.00000
|
|
86 21H+3 -0.00026 0.00573 0.00000 0.00000 -0.00018
|
|
87 21H-3 -0.00278 0.01387 0.00000 0.00000 -0.00131
|
|
88 21H+4 0.00000 0.00000 0.00467 0.00378 0.00000
|
|
89 21H-4 0.00000 0.00000 -0.00768 -0.00758 0.00000
|
|
90 21H+5 0.00452 -0.02382 0.00000 0.00000 0.00132
|
|
91 21H-5 0.01173 -0.01369 0.00000 0.00000 -0.00086
|
|
92 2 H 1S -0.00320 0.00273 0.00000 0.00000 -0.00252
|
|
93 2S 0.00584 0.08136 0.00000 0.00000 0.05145
|
|
94 3S -0.50884 -3.27781 0.00000 0.00000 0.28155
|
|
95 4S -0.57082 0.13900 0.00000 0.00000 -0.65218
|
|
96 5S 0.00136 -0.10748 0.00000 0.00000 0.02934
|
|
97 6PX 0.01617 -0.00763 0.00000 0.00000 0.00007
|
|
98 6PY 0.02701 -0.03384 0.00000 0.00000 0.00209
|
|
99 6PZ 0.00000 0.00000 0.00796 -0.00986 0.00000
|
|
100 7PX -0.12874 0.17631 0.00000 0.00000 -0.00243
|
|
101 7PY -0.19105 0.20259 0.00000 0.00000 -0.02201
|
|
102 7PZ 0.00000 0.00000 -0.09621 0.10475 0.00000
|
|
103 8PX -0.07043 -1.67691 0.00000 0.00000 0.03400
|
|
104 8PY -0.11214 1.29478 0.00000 0.00000 0.04394
|
|
105 8PZ 0.00000 0.00000 0.13631 -0.61590 0.00000
|
|
106 9PX -0.23516 -0.35500 0.00000 0.00000 -0.33429
|
|
107 9PY 0.13644 -0.12280 0.00000 0.00000 0.18365
|
|
108 9PZ 0.00000 0.00000 0.10076 -0.10846 0.00000
|
|
109 10D 0 -0.00708 -0.02325 0.00000 0.00000 -0.00077
|
|
110 10D+1 0.00000 0.00000 0.01996 0.03557 0.00000
|
|
111 10D-1 0.00000 0.00000 0.00713 -0.00502 0.00000
|
|
112 10D+2 0.00307 0.00651 0.00000 0.00000 -0.00176
|
|
113 10D-2 0.02109 -0.10735 0.00000 0.00000 0.00737
|
|
114 11D 0 0.04884 0.25736 0.00000 0.00000 -0.00699
|
|
115 11D+1 0.00000 0.00000 -0.12104 -0.30572 0.00000
|
|
116 11D-1 0.00000 0.00000 -0.05160 0.04374 0.00000
|
|
117 11D+2 -0.06658 -0.13100 0.00000 0.00000 0.03473
|
|
118 11D-2 -0.23423 0.94937 0.00000 0.00000 -0.06553
|
|
119 12D 0 0.05134 -0.16208 0.00000 0.00000 0.10250
|
|
120 12D+1 0.00000 0.00000 0.10813 -0.24509 0.00000
|
|
121 12D-1 0.00000 0.00000 -0.36282 0.08139 0.00000
|
|
122 12D+2 0.14018 -0.62143 0.00000 0.00000 -0.08133
|
|
123 12D-2 0.04808 0.40703 0.00000 0.00000 0.16070
|
|
124 13F 0 0.00000 0.00000 -0.00637 0.00280 0.00000
|
|
125 13F+1 -0.00062 0.01302 0.00000 0.00000 -0.00138
|
|
126 13F-1 0.00819 -0.01581 0.00000 0.00000 0.00125
|
|
127 13F+2 0.00000 0.00000 0.01004 -0.00367 0.00000
|
|
128 13F-2 0.00000 0.00000 0.00747 0.00185 0.00000
|
|
129 13F+3 -0.01585 0.01704 0.00000 0.00000 0.00150
|
|
130 13F-3 -0.00900 -0.00391 0.00000 0.00000 0.00211
|
|
131 14F 0 0.00000 0.00000 -0.07392 0.12888 0.00000
|
|
132 14F+1 0.03126 -0.02024 0.00000 0.00000 0.02916
|
|
133 14F-1 -0.04378 0.03279 0.00000 0.00000 -0.01393
|
|
134 14F+2 0.00000 0.00000 -0.17455 -0.14601 0.00000
|
|
135 14F-2 0.00000 0.00000 -0.34635 0.07136 0.00000
|
|
136 14F+3 0.13318 -0.29089 0.00000 0.00000 0.00964
|
|
137 14F-3 -0.06257 0.66420 0.00000 0.00000 0.00959
|
|
138 15G 0 -0.00129 -0.00385 0.00000 0.00000 -0.00124
|
|
139 15G+1 0.00000 0.00000 -0.00089 0.01126 0.00000
|
|
140 15G-1 0.00000 0.00000 0.00255 -0.00316 0.00000
|
|
141 15G+2 0.00132 -0.00123 0.00000 0.00000 0.00047
|
|
142 15G-2 0.00177 -0.01354 0.00000 0.00000 -0.00043
|
|
143 15G+3 0.00000 0.00000 -0.00374 -0.00734 0.00000
|
|
144 15G-3 0.00000 0.00000 -0.01624 0.00531 0.00000
|
|
145 15G+4 0.00013 -0.00271 0.00000 0.00000 0.00198
|
|
146 15G-4 -0.00783 0.02392 0.00000 0.00000 0.00111
|
|
147 3 Cl 1S -0.00968 0.03564 0.00000 0.00000 0.00303
|
|
148 2S 0.00117 0.00169 0.00000 0.00000 -0.00076
|
|
149 3S -0.11323 0.44624 0.00000 0.00000 0.03336
|
|
150 4S -0.22414 1.14520 0.00000 0.00000 0.03907
|
|
151 5S 0.22588 -2.62679 0.00000 0.00000 0.17872
|
|
152 6S -0.25424 3.95905 0.00000 0.00000 -0.45867
|
|
153 7S -0.03754 1.35985 0.00000 0.00000 -0.10365
|
|
154 8PX 0.00116 -0.00557 0.00000 0.00000 0.00052
|
|
155 8PY 0.00037 0.01943 0.00000 0.00000 -0.00326
|
|
156 8PZ 0.00000 0.00000 0.00091 0.00017 0.00000
|
|
157 9PX -0.00766 0.03098 0.00000 0.00000 -0.00257
|
|
158 9PY -0.00010 -0.11714 0.00000 0.00000 0.01787
|
|
159 9PZ 0.00000 0.00000 -0.00321 -0.00102 0.00000
|
|
160 10PX -0.05169 0.19677 0.00000 0.00000 -0.01626
|
|
161 10PY 0.01560 -0.78336 0.00000 0.00000 0.11442
|
|
162 10PZ 0.00000 0.00000 -0.01468 -0.00623 0.00000
|
|
163 11PX 0.10760 -0.36647 0.00000 0.00000 0.03529
|
|
164 11PY -0.07757 1.30459 0.00000 0.00000 -0.18588
|
|
165 11PZ 0.00000 0.00000 0.00156 0.00634 0.00000
|
|
166 12PX -0.08369 0.19711 0.00000 0.00000 -0.03823
|
|
167 12PY -0.08347 2.67345 0.00000 0.00000 -0.30500
|
|
168 12PZ 0.00000 0.00000 0.08847 0.01299 0.00000
|
|
169 13PX -0.00723 0.00271 0.00000 0.00000 0.00739
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170 13PY -0.02373 0.23942 0.00000 0.00000 0.00249
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171 13PZ 0.00000 0.00000 0.01485 -0.00209 0.00000
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172 14D 0 -0.01369 -0.45513 0.00000 0.00000 0.02123
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173 14D+1 0.00000 0.00000 -0.00375 -0.03301 0.00000
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174 14D-1 0.00000 0.00000 0.10842 0.00967 0.00000
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|
175 14D+2 0.08052 -1.13662 0.00000 0.00000 0.13108
|
|
176 14D-2 -0.09941 0.19004 0.00000 0.00000 -0.02063
|
|
177 15D 0 0.02075 -0.55194 0.00000 0.00000 0.08855
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|
178 15D+1 0.00000 0.00000 -0.03179 0.01959 0.00000
|
|
179 15D-1 0.00000 0.00000 0.00513 0.01727 0.00000
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|
180 15D+2 0.00250 -0.84599 0.00000 0.00000 0.11866
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|
181 15D-2 0.09357 -0.30247 0.00000 0.00000 0.01334
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182 16D 0 0.00235 0.16403 0.00000 0.00000 -0.02762
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|
183 16D+1 0.00000 0.00000 0.01434 -0.00485 0.00000
|
|
184 16D-1 0.00000 0.00000 -0.00416 -0.00737 0.00000
|
|
185 16D+2 0.01198 0.25740 0.00000 0.00000 -0.03904
|
|
186 16D-2 -0.03151 0.10306 0.00000 0.00000 -0.00309
|
|
187 17D 0 0.00066 0.00188 0.00000 0.00000 -0.00221
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|
188 17D+1 0.00000 0.00000 0.00294 0.00040 0.00000
|
|
189 17D-1 0.00000 0.00000 -0.00330 -0.00073 0.00000
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|
190 17D+2 0.00034 0.00619 0.00000 0.00000 -0.00328
|
|
191 17D-2 0.00249 0.00022 0.00000 0.00000 0.00043
|
|
192 18F 0 0.00000 0.00000 -0.17572 0.42645 0.00000
|
|
193 18F+1 0.06457 -0.08185 0.00000 0.00000 -0.64030
|
|
194 18F-1 0.02411 -0.06406 0.00000 0.00000 -0.22952
|
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195 18F+2 0.00000 0.00000 -0.11823 -0.29556 0.00000
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|
196 18F-2 0.00000 0.00000 -0.12491 -0.49511 0.00000
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197 18F+3 0.16811 -0.18554 0.00000 0.00000 0.15085
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198 18F-3 0.14826 -0.37008 0.00000 0.00000 0.17570
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199 19F 0 0.00000 0.00000 0.41246 -1.11909 0.00000
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|
200 19F+1 -0.13551 0.13653 0.00000 0.00000 1.63922
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|
201 19F-1 -0.11911 -0.22676 0.00000 0.00000 0.58492
|
|
202 19F+2 0.00000 0.00000 0.08201 0.74078 0.00000
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|
203 19F-2 0.00000 0.00000 0.26043 1.16366 0.00000
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|
204 19F+3 -0.31602 0.40483 0.00000 0.00000 -0.38167
|
|
205 19F-3 -0.20053 -0.44414 0.00000 0.00000 -0.25816
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206 20F 0 0.00000 0.00000 -0.41864 1.07864 0.00000
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|
207 20F+1 0.12150 -0.08466 0.00000 0.00000 -1.58298
|
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208 20F-1 0.12271 -0.02894 0.00000 0.00000 -0.52097
|
|
209 20F+2 0.00000 0.00000 -0.04810 -0.72811 0.00000
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|
210 20F-2 0.00000 0.00000 -0.27402 -1.09929 0.00000
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|
211 20F+3 0.24707 -0.23531 0.00000 0.00000 0.36274
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|
212 20F-3 0.17214 0.21900 0.00000 0.00000 0.27581
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213 21G 0 0.01430 0.03462 0.00000 0.00000 -0.00899
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214 21G+1 0.00000 0.00000 0.01517 -0.00313 0.00000
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|
215 21G-1 0.00000 0.00000 -0.00782 -0.01482 0.00000
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216 21G+2 0.01925 0.05648 0.00000 0.00000 -0.01613
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|
217 21G-2 -0.00380 0.01966 0.00000 0.00000 0.01359
|
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218 21G+3 0.00000 0.00000 0.02577 -0.00763 0.00000
|
|
219 21G-3 0.00000 0.00000 0.01036 -0.00542 0.00000
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|
220 21G+4 0.01093 0.13778 0.00000 0.00000 -0.01960
|
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221 21G-4 -0.03174 0.08056 0.00000 0.00000 -0.00684
|
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222 22G 0 0.00191 -0.12296 0.00000 0.00000 0.03666
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|
223 22G+1 0.00000 0.00000 -0.02815 0.03666 0.00000
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224 22G-1 0.00000 0.00000 0.02192 0.02830 0.00000
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|
225 22G+2 -0.02556 -0.06571 0.00000 0.00000 0.04969
|
|
226 22G-2 0.00878 -0.03696 0.00000 0.00000 -0.05331
|
|
227 22G+3 0.00000 0.00000 0.01348 0.08084 0.00000
|
|
228 22G-3 0.00000 0.00000 -0.13046 -0.00715 0.00000
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229 22G+4 -0.11307 0.13010 0.00000 0.00000 -0.02068
|
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230 22G-4 0.07849 -0.06138 0.00000 0.00000 0.00974
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231 23H 0 0.00000 0.00000 -0.44563 -0.04010 0.00000
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232 23H+1 0.85660 0.31132 0.00000 0.00000 0.05816
|
|
233 23H-1 0.17498 -0.49276 0.00000 0.00000 0.06650
|
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234 23H+2 0.00000 0.00000 0.01250 -0.03853 0.00000
|
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235 23H-2 0.00000 0.00000 -0.37507 0.14238 0.00000
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|
236 23H+3 -0.22930 -0.16497 0.00000 0.00000 0.10273
|
|
237 23H-3 -0.22266 0.42007 0.00000 0.00000 0.07587
|
|
238 23H+4 0.00000 0.00000 0.61518 0.03769 0.00000
|
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239 23H-4 0.00000 0.00000 0.36645 0.14215 0.00000
|
|
240 23H+5 -0.12933 0.02458 0.00000 0.00000 -0.02324
|
|
241 23H-5 -0.14192 0.06034 0.00000 0.00000 -0.06965
|
|
131 132 133 134 135
|
|
V V V V V
|
|
Eigenvalues -- 6.32612 6.34669 6.36481 6.42950 6.49550
|
|
1 1 O 1S 0.00000 -0.00211 0.00000 0.00316 0.00000
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|
2 2S 0.00000 0.00467 0.00000 0.00258 0.00000
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3 3S 0.00000 0.00654 0.00000 0.05742 0.00000
|
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4 4S 0.00000 -0.22051 0.00000 -0.10677 0.00000
|
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5 5S 0.00000 1.22641 0.00000 -1.19505 0.00000
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6 6S 0.00000 2.12261 0.00000 -0.55035 0.00000
|
|
7 7PX 0.00000 -0.01807 0.00000 -0.01178 0.00000
|
|
8 7PY 0.00000 0.00216 0.00000 0.00203 0.00000
|
|
9 7PZ 0.00168 0.00000 -0.00762 0.00000 0.04492
|
|
10 8PX 0.00000 -0.00994 0.00000 -0.02695 0.00000
|
|
11 8PY 0.00000 0.04941 0.00000 0.09354 0.00000
|
|
12 8PZ -0.00794 0.00000 -0.01648 0.00000 1.07937
|
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13 9PX 0.00000 -0.32508 0.00000 0.47365 0.00000
|
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14 9PY 0.00000 -0.00386 0.00000 -0.51868 0.00000
|
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15 9PZ 0.05922 0.00000 -0.02618 0.00000 -3.41244
|
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16 10PX 0.00000 -1.59217 0.00000 0.23450 0.00000
|
|
17 10PY 0.00000 -0.30642 0.00000 -0.91831 0.00000
|
|
18 10PZ 0.35944 0.00000 -0.40874 0.00000 -3.22147
|
|
19 11PX 0.00000 -0.40030 0.00000 0.03310 0.00000
|
|
20 11PY 0.00000 -0.08178 0.00000 0.04066 0.00000
|
|
21 11PZ 0.07329 0.00000 -0.01436 0.00000 -0.06563
|
|
22 12D 0 0.00000 -0.00190 0.00000 -0.00175 0.00000
|
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23 12D+1 -0.00080 0.00000 0.00197 0.00000 0.03295
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|
24 12D-1 0.00009 0.00000 -0.00194 0.00000 -0.00788
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25 12D+2 0.00000 -0.00093 0.00000 0.01149 0.00000
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26 12D-2 0.00000 0.00086 0.00000 0.00099 0.00000
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27 13D 0 0.00000 0.01652 0.00000 0.00012 0.00000
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28 13D+1 -0.00283 0.00000 -0.00278 0.00000 -0.08238
|
|
29 13D-1 0.01042 0.00000 -0.02505 0.00000 0.00381
|
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30 13D+2 0.00000 0.00475 0.00000 -0.04406 0.00000
|
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31 13D-2 0.00000 -0.02633 0.00000 -0.04628 0.00000
|
|
32 14D 0 0.00000 -0.15705 0.00000 0.08713 0.00000
|
|
33 14D+1 -0.11263 0.00000 0.14724 0.00000 2.88482
|
|
34 14D-1 0.03551 0.00000 -0.09074 0.00000 -0.65575
|
|
35 14D+2 0.00000 0.29099 0.00000 0.16000 0.00000
|
|
36 14D-2 0.00000 -0.03176 0.00000 0.44839 0.00000
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37 15D 0 0.00000 -0.24110 0.00000 0.05955 0.00000
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38 15D+1 -0.15183 0.00000 0.13246 0.00000 2.71695
|
|
39 15D-1 -0.09295 0.00000 0.03012 0.00000 -0.87286
|
|
40 15D+2 0.00000 0.45790 0.00000 0.21634 0.00000
|
|
41 15D-2 0.00000 0.19021 0.00000 0.52664 0.00000
|
|
42 16F 0 0.00369 0.00000 -0.01085 0.00000 -0.01836
|
|
43 16F+1 0.00000 -0.01050 0.00000 -0.00754 0.00000
|
|
44 16F-1 0.00000 0.00143 0.00000 -0.01226 0.00000
|
|
45 16F+2 -0.00054 0.00000 -0.00773 0.00000 0.03677
|
|
46 16F-2 -0.00032 0.00000 -0.00102 0.00000 -0.00251
|
|
47 16F+3 0.00000 -0.00195 0.00000 -0.01070 0.00000
|
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48 16F-3 0.00000 0.00357 0.00000 0.01567 0.00000
|
|
49 17F 0 -0.03036 0.00000 0.08954 0.00000 0.03951
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|
50 17F+1 0.00000 0.08763 0.00000 0.03408 0.00000
|
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51 17F-1 0.00000 -0.02218 0.00000 0.11053 0.00000
|
|
52 17F+2 0.00186 0.00000 0.07578 0.00000 -0.18875
|
|
53 17F-2 0.00060 0.00000 0.00514 0.00000 -0.04806
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54 17F+3 0.00000 0.01398 0.00000 0.13218 0.00000
|
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55 17F-3 0.00000 -0.03973 0.00000 -0.12477 0.00000
|
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56 18F 0 -0.04494 0.00000 -0.00459 0.00000 1.46122
|
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57 18F+1 0.00000 0.03191 0.00000 0.02200 0.00000
|
|
58 18F-1 0.00000 0.08832 0.00000 0.07487 0.00000
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59 18F+2 0.08141 0.00000 -0.20669 0.00000 -1.73127
|
|
60 18F-2 0.00260 0.00000 0.08491 0.00000 0.97013
|
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61 18F+3 0.00000 -0.35839 0.00000 -0.51060 0.00000
|
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62 18F-3 0.00000 0.04101 0.00000 -0.22829 0.00000
|
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63 19G 0 0.00000 0.00410 0.00000 -0.00930 0.00000
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64 19G+1 0.00146 0.00000 0.00159 0.00000 0.02515
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65 19G-1 -0.00088 0.00000 0.01204 0.00000 -0.02413
|
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66 19G+2 0.00000 0.00056 0.00000 0.00963 0.00000
|
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67 19G-2 0.00000 0.00475 0.00000 0.03597 0.00000
|
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68 19G+3 0.00168 0.00000 0.00005 0.00000 -0.00439
|
|
69 19G-3 -0.00096 0.00000 0.00461 0.00000 0.01808
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70 19G+4 0.00000 -0.00644 0.00000 -0.00128 0.00000
|
|
71 19G-4 0.00000 0.00879 0.00000 0.00353 0.00000
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72 20G 0 0.00000 -0.02775 0.00000 0.07538 0.00000
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73 20G+1 -0.00258 0.00000 -0.03375 0.00000 -0.60832
|
|
74 20G-1 0.00938 0.00000 -0.13165 0.00000 0.31382
|
|
75 20G+2 0.00000 -0.03259 0.00000 -0.08704 0.00000
|
|
76 20G-2 0.00000 -0.05206 0.00000 -0.39340 0.00000
|
|
77 20G+3 -0.02852 0.00000 0.00835 0.00000 0.28864
|
|
78 20G-3 0.01774 0.00000 -0.07190 0.00000 -0.37402
|
|
79 20G+4 0.00000 0.10206 0.00000 0.06125 0.00000
|
|
80 20G-4 0.00000 -0.09174 0.00000 0.00242 0.00000
|
|
81 21H 0 0.00051 0.00000 0.00530 0.00000 -0.05126
|
|
82 21H+1 0.00000 -0.00027 0.00000 -0.00035 0.00000
|
|
83 21H-1 0.00000 -0.00393 0.00000 0.00150 0.00000
|
|
84 21H+2 -0.00222 0.00000 0.01380 0.00000 0.06575
|
|
85 21H-2 -0.00126 0.00000 -0.00185 0.00000 -0.03158
|
|
86 21H+3 0.00000 0.00156 0.00000 0.01273 0.00000
|
|
87 21H-3 0.00000 -0.00199 0.00000 0.00605 0.00000
|
|
88 21H+4 -0.00120 0.00000 0.00333 0.00000 -0.04056
|
|
89 21H-4 -0.00227 0.00000 0.00103 0.00000 0.05253
|
|
90 21H+5 0.00000 -0.00879 0.00000 -0.01142 0.00000
|
|
91 21H-5 0.00000 -0.00237 0.00000 -0.00280 0.00000
|
|
92 2 H 1S 0.00000 0.00204 0.00000 -0.00133 0.00000
|
|
93 2S 0.00000 -0.00845 0.00000 -0.39456 0.00000
|
|
94 3S 0.00000 -1.92713 0.00000 1.24900 0.00000
|
|
95 4S 0.00000 -1.67105 0.00000 0.69530 0.00000
|
|
96 5S 0.00000 0.04526 0.00000 -0.08929 0.00000
|
|
97 6PX 0.00000 0.01363 0.00000 0.03274 0.00000
|
|
98 6PY 0.00000 0.02148 0.00000 0.02752 0.00000
|
|
99 6PZ -0.00763 0.00000 0.00710 0.00000 0.15264
|
|
100 7PX 0.00000 -0.09533 0.00000 -0.36470 0.00000
|
|
101 7PY 0.00000 -0.19057 0.00000 -0.28381 0.00000
|
|
102 7PZ 0.06670 0.00000 -0.06978 0.00000 -1.53366
|
|
103 8PX 0.00000 -0.72112 0.00000 1.25577 0.00000
|
|
104 8PY 0.00000 0.80083 0.00000 0.93976 0.00000
|
|
105 8PZ -0.23340 0.00000 0.35879 0.00000 6.44407
|
|
106 9PX 0.00000 -0.64854 0.00000 0.49419 0.00000
|
|
107 9PY 0.00000 0.46569 0.00000 0.27158 0.00000
|
|
108 9PZ -0.26734 0.00000 0.00981 0.00000 1.40608
|
|
109 10D 0 0.00000 -0.00478 0.00000 0.01844 0.00000
|
|
110 10D+1 0.00597 0.00000 -0.01609 0.00000 -0.23324
|
|
111 10D-1 0.01070 0.00000 0.00524 0.00000 0.04707
|
|
112 10D+2 0.00000 0.00696 0.00000 -0.01091 0.00000
|
|
113 10D-2 0.00000 -0.01759 0.00000 -0.00640 0.00000
|
|
114 11D 0 0.00000 0.08271 0.00000 -0.13274 0.00000
|
|
115 11D+1 -0.03668 0.00000 0.13862 0.00000 2.08848
|
|
116 11D-1 -0.09788 0.00000 -0.05246 0.00000 -0.44287
|
|
117 11D+2 0.00000 -0.14351 0.00000 0.13684 0.00000
|
|
118 11D-2 0.00000 0.17569 0.00000 0.12522 0.00000
|
|
119 12D 0 0.00000 0.02575 0.00000 -0.17789 0.00000
|
|
120 12D+1 -0.20998 0.00000 0.11731 0.00000 3.00253
|
|
121 12D-1 0.23795 0.00000 0.06151 0.00000 -0.48453
|
|
122 12D+2 0.00000 -0.02974 0.00000 0.61675 0.00000
|
|
123 12D-2 0.00000 0.33933 0.00000 0.56134 0.00000
|
|
124 13F 0 -0.00136 0.00000 -0.00367 0.00000 -0.03586
|
|
125 13F+1 0.00000 0.00144 0.00000 -0.00872 0.00000
|
|
126 13F-1 0.00000 -0.00028 0.00000 0.01140 0.00000
|
|
127 13F+2 -0.00001 0.00000 -0.00258 0.00000 0.04513
|
|
128 13F-2 -0.00288 0.00000 -0.00601 0.00000 -0.01769
|
|
129 13F+3 0.00000 0.00391 0.00000 0.02115 0.00000
|
|
130 13F-3 0.00000 0.00965 0.00000 0.01202 0.00000
|
|
131 14F 0 0.06816 0.00000 -0.00345 0.00000 -1.08312
|
|
132 14F+1 0.00000 -0.02656 0.00000 -0.10918 0.00000
|
|
133 14F-1 0.00000 -0.03649 0.00000 -0.22464 0.00000
|
|
134 14F+2 -0.02549 0.00000 0.11148 0.00000 1.30578
|
|
135 14F-2 0.07177 0.00000 0.00918 0.00000 -0.46486
|
|
136 14F+3 0.00000 -0.09945 0.00000 0.24948 0.00000
|
|
137 14F-3 0.00000 0.14684 0.00000 0.15834 0.00000
|
|
138 15G 0 0.00000 0.00127 0.00000 0.01070 0.00000
|
|
139 15G+1 0.00392 0.00000 -0.00394 0.00000 -0.09733
|
|
140 15G-1 -0.00118 0.00000 -0.00292 0.00000 0.01799
|
|
141 15G+2 0.00000 -0.00469 0.00000 -0.00327 0.00000
|
|
142 15G-2 0.00000 -0.00302 0.00000 0.00507 0.00000
|
|
143 15G+3 -0.00069 0.00000 0.00068 0.00000 0.07669
|
|
144 15G-3 0.00200 0.00000 -0.00476 0.00000 -0.04048
|
|
145 15G+4 0.00000 0.00152 0.00000 0.02582 0.00000
|
|
146 15G-4 0.00000 0.00977 0.00000 0.01533 0.00000
|
|
147 3 Cl 1S 0.00000 0.00982 0.00000 -0.01366 0.00000
|
|
148 2S 0.00000 -0.00128 0.00000 0.00173 0.00000
|
|
149 3S 0.00000 0.11490 0.00000 -0.16419 0.00000
|
|
150 4S 0.00000 0.20598 0.00000 -0.33430 0.00000
|
|
151 5S 0.00000 0.03035 0.00000 0.24056 0.00000
|
|
152 6S 0.00000 -0.42709 0.00000 -0.05542 0.00000
|
|
153 7S 0.00000 0.08680 0.00000 0.06993 0.00000
|
|
154 8PX 0.00000 0.00195 0.00000 -0.00190 0.00000
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|
155 8PY 0.00000 -0.00555 0.00000 0.00366 0.00000
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156 8PZ -0.00048 0.00000 -0.00037 0.00000 -0.00154
|
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157 9PX 0.00000 -0.00834 0.00000 0.00778 0.00000
|
|
158 9PY 0.00000 0.02818 0.00000 -0.01514 0.00000
|
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159 9PZ 0.00194 0.00000 0.00333 0.00000 0.00774
|
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160 10PX 0.00000 -0.04582 0.00000 0.04241 0.00000
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|
161 10PY 0.00000 0.17279 0.00000 -0.08297 0.00000
|
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162 10PZ 0.00959 0.00000 0.02733 0.00000 0.04626
|
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163 11PX 0.00000 0.07695 0.00000 -0.03604 0.00000
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164 11PY 0.00000 -0.28376 0.00000 0.10696 0.00000
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165 11PZ -0.00458 0.00000 -0.07013 0.00000 -0.04969
|
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166 12PX 0.00000 -0.02891 0.00000 -0.04567 0.00000
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167 12PY 0.00000 -0.05642 0.00000 0.00727 0.00000
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168 12PZ -0.04409 0.00000 0.05820 0.00000 -0.08960
|
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169 13PX 0.00000 0.00524 0.00000 0.05394 0.00000
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170 13PY 0.00000 0.06393 0.00000 -0.00388 0.00000
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171 13PZ -0.01113 0.00000 0.06673 0.00000 -0.02540
|
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172 14D 0 0.00000 -0.14012 0.00000 0.01009 0.00000
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|
173 14D+1 -0.06220 0.00000 -0.02579 0.00000 -0.05978
|
|
174 14D-1 -0.05188 0.00000 0.19898 0.00000 -0.13143
|
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175 14D+2 0.00000 -0.02402 0.00000 0.05024 0.00000
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176 14D-2 0.00000 -0.04914 0.00000 0.07906 0.00000
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177 15D 0 0.00000 0.17687 0.00000 -0.04601 0.00000
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178 15D+1 0.04937 0.00000 0.01944 0.00000 0.01447
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179 15D-1 -0.00592 0.00000 -0.14718 0.00000 -0.07070
|
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180 15D+2 0.00000 0.13134 0.00000 -0.09194 0.00000
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181 15D-2 0.00000 0.05515 0.00000 -0.16940 0.00000
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182 16D 0 0.00000 -0.05999 0.00000 0.01819 0.00000
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183 16D+1 -0.01564 0.00000 -0.00674 0.00000 -0.00558
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184 16D-1 0.00447 0.00000 0.04417 0.00000 0.03071
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185 16D+2 0.00000 -0.04577 0.00000 0.03331 0.00000
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186 16D-2 0.00000 -0.02172 0.00000 0.06279 0.00000
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187 17D 0 0.00000 -0.01221 0.00000 0.00726 0.00000
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188 17D+1 -0.00230 0.00000 -0.00111 0.00000 -0.00133
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|
189 17D-1 -0.00032 0.00000 0.01823 0.00000 -0.00064
|
|
190 17D+2 0.00000 -0.00574 0.00000 0.00993 0.00000
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|
191 17D-2 0.00000 -0.00382 0.00000 0.03261 0.00000
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|
192 18F 0 -0.30078 0.00000 -0.53016 0.00000 0.13816
|
|
193 18F+1 0.00000 0.25844 0.00000 -0.13406 0.00000
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194 18F-1 0.00000 -0.72234 0.00000 0.09138 0.00000
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195 18F+2 0.40549 0.00000 -0.63626 0.00000 0.04354
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196 18F-2 -0.57072 0.00000 -0.10317 0.00000 -0.14151
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197 18F+3 0.00000 -0.07881 0.00000 -0.63645 0.00000
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198 18F-3 0.00000 0.25761 0.00000 0.10871 0.00000
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199 19F 0 0.77308 0.00000 1.12616 0.00000 -0.16153
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200 19F+1 0.00000 -0.58118 0.00000 0.32068 0.00000
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|
201 19F-1 0.00000 1.62695 0.00000 -0.23618 0.00000
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|
202 19F+2 -0.93053 0.00000 1.40173 0.00000 0.10639
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|
203 19F-2 1.30052 0.00000 0.19599 0.00000 0.21690
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|
204 19F+3 0.00000 0.26367 0.00000 1.59800 0.00000
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205 19F-3 0.00000 -0.59719 0.00000 -0.22827 0.00000
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|
206 20F 0 -0.73254 0.00000 -1.02249 0.00000 0.16879
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|
207 20F+1 0.00000 0.53940 0.00000 -0.27700 0.00000
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208 20F-1 0.00000 -1.46665 0.00000 0.20023 0.00000
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|
209 20F+2 0.88664 0.00000 -1.28705 0.00000 -0.05304
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|
210 20F-2 -1.20617 0.00000 -0.16890 0.00000 -0.18190
|
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211 20F+3 0.00000 -0.26825 0.00000 -1.43670 0.00000
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212 20F-3 0.00000 0.59397 0.00000 0.17807 0.00000
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213 21G 0 0.00000 -0.02178 0.00000 0.01332 0.00000
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214 21G+1 -0.00852 0.00000 -0.00495 0.00000 0.00753
|
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215 21G-1 0.01932 0.00000 -0.00877 0.00000 0.04453
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216 21G+2 0.00000 -0.02355 0.00000 0.01796 0.00000
|
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217 21G-2 0.00000 -0.01592 0.00000 0.01900 0.00000
|
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218 21G+3 -0.01578 0.00000 -0.00948 0.00000 -0.01473
|
|
219 21G-3 -0.00349 0.00000 -0.01547 0.00000 0.08243
|
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220 21G+4 0.00000 -0.00478 0.00000 0.01716 0.00000
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221 21G-4 0.00000 -0.01044 0.00000 0.02003 0.00000
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222 22G 0 0.00000 0.09477 0.00000 -0.01817 0.00000
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223 22G+1 0.06167 0.00000 0.02593 0.00000 -0.05517
|
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224 22G-1 -0.05679 0.00000 -0.09006 0.00000 -0.02017
|
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225 22G+2 0.00000 0.08610 0.00000 -0.03709 0.00000
|
|
226 22G-2 0.00000 0.08574 0.00000 -0.06546 0.00000
|
|
227 22G+3 0.10234 0.00000 0.04459 0.00000 0.04642
|
|
228 22G-3 0.06918 0.00000 0.00489 0.00000 -0.04882
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|
229 22G+4 0.00000 -0.02848 0.00000 -0.02395 0.00000
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230 22G-4 0.00000 0.04940 0.00000 0.02459 0.00000
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231 23H 0 0.10976 0.00000 0.23653 0.00000 0.04081
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232 23H+1 0.00000 -0.04201 0.00000 0.14065 0.00000
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233 23H-1 0.00000 0.18253 0.00000 -0.03780 0.00000
|
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234 23H+2 0.02790 0.00000 0.20521 0.00000 0.03110
|
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235 23H-2 0.21102 0.00000 0.06057 0.00000 -0.13759
|
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236 23H+3 0.00000 -0.09061 0.00000 0.32125 0.00000
|
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237 23H-3 0.00000 0.05651 0.00000 -0.06355 0.00000
|
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238 23H+4 -0.16964 0.00000 -0.06933 0.00000 -0.09509
|
|
239 23H-4 0.12190 0.00000 0.02865 0.00000 0.06077
|
|
240 23H+5 0.00000 -0.04672 0.00000 -0.02215 0.00000
|
|
241 23H-5 0.00000 -0.06233 0.00000 0.05410 0.00000
|
|
136 137 138 139 140
|
|
V V V V V
|
|
Eigenvalues -- 6.52596 6.59882 6.77651 6.90928 6.93907
|
|
1 1 O 1S 0.00784 0.03526 0.00848 0.00346 0.00000
|
|
2 2S -0.06038 0.01191 -0.04056 -0.05263 0.00000
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3 3S -0.19403 0.55130 -0.00416 -0.15626 0.00000
|
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4 4S 1.13216 -2.16283 -0.78286 -0.68747 0.00000
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5 5S -4.55098 -4.33301 1.69298 6.05181 0.00000
|
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6 6S -1.28159 -1.23350 3.11500 6.44526 0.00000
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7 7PX 0.00063 0.03371 -0.00429 -0.01940 0.00000
|
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8 7PY 0.00824 0.01832 -0.03377 -0.00001 0.00000
|
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9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00920
|
|
10 8PX -0.31067 0.40037 0.30351 0.33912 0.00000
|
|
11 8PY 0.36601 0.52535 -0.66874 -0.06603 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.02363
|
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13 9PX 1.51105 2.15454 -0.74873 -2.90695 0.00000
|
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14 9PY -1.60342 -2.46382 2.03453 0.84281 0.00000
|
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15 9PZ 0.00000 0.00000 0.00000 0.00000 -0.13240
|
|
16 10PX 1.60162 0.37474 -0.49795 -2.17470 0.00000
|
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17 10PY -3.60586 0.01984 -0.48802 -4.44038 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 -0.07464
|
|
19 11PX -0.06585 0.06815 -0.15137 -0.39793 0.00000
|
|
20 11PY 0.05487 0.12143 -0.23494 -0.67302 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.06889
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22 12D 0 0.01381 -0.02628 -0.00172 -0.00269 0.00000
|
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23 12D+1 0.00000 0.00000 0.00000 0.00000 0.01142
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24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00683
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25 12D+2 0.02170 0.03325 0.01430 0.00070 0.00000
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26 12D-2 0.02067 -0.00015 -0.01263 0.01137 0.00000
|
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27 13D 0 -0.07076 0.12495 0.01761 0.01857 0.00000
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28 13D+1 0.00000 0.00000 0.00000 0.00000 -0.14352
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29 13D-1 0.00000 0.00000 0.00000 0.00000 -0.10914
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30 13D+2 -0.04521 -0.03249 -0.07888 -0.16010 0.00000
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31 13D-2 -0.04106 -0.01088 0.00430 -0.11105 0.00000
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|
32 14D 0 0.66246 0.33906 -0.18508 -0.67530 0.00000
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33 14D+1 0.00000 0.00000 0.00000 0.00000 0.17672
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|
34 14D-1 0.00000 0.00000 0.00000 0.00000 -0.05476
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|
35 14D+2 0.30061 -0.06921 0.28187 1.26002 0.00000
|
|
36 14D-2 2.02040 1.44591 -1.11765 0.07096 0.00000
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37 15D 0 0.39440 -0.06529 -0.64338 -1.27145 0.00000
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38 15D+1 0.00000 0.00000 0.00000 0.00000 -0.16495
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39 15D-1 0.00000 0.00000 0.00000 0.00000 -0.13209
|
|
40 15D+2 0.17176 1.41012 -0.68177 -0.97201 0.00000
|
|
41 15D-2 2.69482 -0.13905 -1.44785 0.08040 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00864
|
|
43 16F+1 0.00125 0.04312 0.02199 -0.00700 0.00000
|
|
44 16F-1 -0.03961 0.01238 -0.04043 0.02752 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00258
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|
46 16F-2 0.00000 0.00000 0.00000 0.00000 -0.02890
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47 16F+3 0.01240 -0.01809 -0.01126 0.01175 0.00000
|
|
48 16F-3 0.01904 0.03470 -0.01862 0.02332 0.00000
|
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49 17F 0 0.00000 0.00000 0.00000 0.00000 -0.06892
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|
50 17F+1 -0.01085 -0.51761 -0.25394 0.06746 0.00000
|
|
51 17F-1 0.33171 -0.10217 0.41452 -0.24541 0.00000
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52 17F+2 0.00000 0.00000 0.00000 0.00000 -0.04707
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53 17F-2 0.00000 0.00000 0.00000 0.00000 0.30488
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54 17F+3 -0.03010 0.34219 0.10408 -0.13227 0.00000
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55 17F-3 -0.02987 -0.38373 0.06249 -0.16430 0.00000
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56 18F 0 0.00000 0.00000 0.00000 0.00000 -0.16472
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|
57 18F+1 -0.13853 0.28565 0.23999 0.28844 0.00000
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|
58 18F-1 0.29820 0.16687 -0.34135 0.36342 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.20424
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|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.12755
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61 18F+3 -0.58944 -1.38365 -0.10483 -0.45163 0.00000
|
|
62 18F-3 -1.83122 -0.35119 1.09438 0.62406 0.00000
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63 19G 0 -0.00164 0.02499 -0.02509 -0.02048 0.00000
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64 19G+1 0.00000 0.00000 0.00000 0.00000 -0.07367
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65 19G-1 0.00000 0.00000 0.00000 0.00000 -0.01510
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66 19G+2 0.01215 -0.00696 -0.02588 -0.00627 0.00000
|
|
67 19G-2 0.00582 -0.01448 -0.02857 -0.05333 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 -0.00595
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69 19G-3 0.00000 0.00000 0.00000 0.00000 0.01322
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70 19G+4 -0.01941 -0.00791 -0.00901 -0.00158 0.00000
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|
71 19G-4 -0.01932 0.00033 0.02251 0.01616 0.00000
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|
72 20G 0 -0.02035 -0.30145 0.28628 0.25270 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.75328
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|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.15122
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|
75 20G+2 -0.08573 0.12093 0.26575 -0.06738 0.00000
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|
76 20G-2 -0.19281 0.05374 0.34675 0.55653 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.09827
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|
78 20G-3 0.00000 0.00000 0.00000 0.00000 -0.16591
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|
79 20G+4 0.40141 0.11990 0.00838 0.13973 0.00000
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|
80 20G-4 0.45761 0.19498 -0.35677 -0.23154 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00278
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|
82 21H+1 0.00257 -0.01617 -0.01394 -0.00835 0.00000
|
|
83 21H-1 -0.00967 -0.00022 0.01619 -0.00257 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 -0.00766
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.01187
|
|
86 21H+3 0.01016 0.02475 0.00431 0.00447 0.00000
|
|
87 21H-3 0.03213 0.00008 -0.01647 -0.00081 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00432
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|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.01187
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|
90 21H+5 -0.05155 -0.04665 0.01711 -0.01392 0.00000
|
|
91 21H-5 -0.03863 0.00377 0.02951 0.00753 0.00000
|
|
92 2 H 1S 0.00902 -0.04589 -0.01411 0.03922 0.00000
|
|
93 2S -0.01200 -1.29487 -0.67815 -0.02853 0.00000
|
|
94 3S 4.79001 3.00881 -1.62672 -4.93336 0.00000
|
|
95 4S 0.82647 2.23092 -0.62605 -2.32963 0.00000
|
|
96 5S -0.01132 -0.29944 -0.06017 0.05941 0.00000
|
|
97 6PX -0.01549 0.13713 0.07064 0.02152 0.00000
|
|
98 6PY 0.12179 0.02563 -0.05389 0.09242 0.00000
|
|
99 6PZ 0.00000 0.00000 0.00000 0.00000 0.06652
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100 7PX -0.03406 -1.54793 -0.63939 -0.02727 0.00000
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|
101 7PY -1.18956 -0.20958 0.59408 -0.85972 0.00000
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102 7PZ 0.00000 0.00000 0.00000 0.00000 -0.52958
|
|
103 8PX 3.32156 4.89633 -0.78132 -3.25174 0.00000
|
|
104 8PY 4.20690 1.28604 -2.10208 2.05602 0.00000
|
|
105 8PZ 0.00000 0.00000 0.00000 0.00000 0.27162
|
|
106 9PX 1.08410 1.53867 -0.47192 -1.29209 0.00000
|
|
107 9PY 0.92755 -0.01440 -0.37044 0.69333 0.00000
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|
108 9PZ 0.00000 0.00000 0.00000 0.00000 -0.04311
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109 10D 0 0.01452 0.07899 0.03161 -0.01552 0.00000
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|
110 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00402
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|
111 10D-1 0.00000 0.00000 0.00000 0.00000 -0.03025
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|
112 10D+2 -0.09785 -0.12123 0.02391 0.01911 0.00000
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|
113 10D-2 -0.12006 -0.07029 0.07200 -0.01234 0.00000
|
|
114 11D 0 -0.24498 -0.68192 -0.06879 0.44786 0.00000
|
|
115 11D+1 0.00000 0.00000 0.00000 0.00000 -0.13313
|
|
116 11D-1 0.00000 0.00000 0.00000 0.00000 0.27519
|
|
117 11D+2 1.08690 1.09136 -0.56366 -0.69321 0.00000
|
|
118 11D-2 1.03759 0.56498 -0.55727 0.28561 0.00000
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|
119 12D 0 -0.19285 -1.15231 0.03587 0.70729 0.00000
|
|
120 12D+1 0.00000 0.00000 0.00000 0.00000 0.32691
|
|
121 12D-1 0.00000 0.00000 0.00000 0.00000 0.03138
|
|
122 12D+2 1.31351 1.99292 -0.43986 -0.51000 0.00000
|
|
123 12D-2 1.80157 0.19845 -0.95938 1.36513 0.00000
|
|
124 13F 0 0.00000 0.00000 0.00000 0.00000 0.00735
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|
125 13F+1 -0.02128 0.00529 0.03209 0.01694 0.00000
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|
126 13F-1 -0.00793 -0.01079 -0.00374 -0.01281 0.00000
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127 13F+2 0.00000 0.00000 0.00000 0.00000 -0.06151
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128 13F-2 0.00000 0.00000 0.00000 0.00000 -0.00484
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|
129 13F+3 0.05670 0.01230 -0.02055 -0.03860 0.00000
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|
130 13F-3 0.02897 -0.01342 -0.01181 -0.00460 0.00000
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|
131 14F 0 0.00000 0.00000 0.00000 0.00000 -0.00260
|
|
132 14F+1 -0.10920 -0.88694 -0.07660 0.46559 0.00000
|
|
133 14F-1 -0.19260 0.03212 0.26790 -0.15335 0.00000
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|
134 14F+2 0.00000 0.00000 0.00000 0.00000 0.39686
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|
135 14F-2 0.00000 0.00000 0.00000 0.00000 0.10710
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|
136 14F+3 0.71458 1.02964 -0.47532 -0.00515 0.00000
|
|
137 14F-3 0.72795 0.17839 -0.34489 0.71218 0.00000
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|
138 15G 0 0.00227 0.02112 -0.00125 -0.01171 0.00000
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139 15G+1 0.00000 0.00000 0.00000 0.00000 -0.00638
|
|
140 15G-1 0.00000 0.00000 0.00000 0.00000 0.00346
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|
141 15G+2 -0.01862 -0.03861 0.01559 0.01200 0.00000
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|
142 15G-2 -0.02332 -0.00756 0.00934 -0.02186 0.00000
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143 15G+3 0.00000 0.00000 0.00000 0.00000 -0.02037
|
|
144 15G-3 0.00000 0.00000 0.00000 0.00000 0.01613
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|
145 15G+4 0.07316 0.04904 -0.03150 -0.00802 0.00000
|
|
146 15G-4 0.04227 0.00064 -0.02557 0.02201 0.00000
|
|
147 3 Cl 1S -0.01163 -0.00594 -0.06990 -0.13591 0.00000
|
|
148 2S -0.00188 -0.00038 0.00757 0.00398 0.00000
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149 3S -0.15122 -0.07263 -0.87868 -1.74473 0.00000
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150 4S -0.36596 -0.13850 -2.00743 -4.17768 0.00000
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151 5S 0.34406 -0.15123 2.56807 5.98022 0.00000
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152 6S -0.15437 0.60957 -2.19467 -5.70440 0.00000
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|
153 7S 0.10112 0.47230 -0.91269 -1.68143 0.00000
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154 8PX 0.00206 -0.00451 -0.00084 -0.00419 0.00000
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155 8PY 0.00188 -0.00046 0.00913 -0.00789 0.00000
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156 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00141
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157 9PX -0.00911 0.02143 0.00510 0.01465 0.00000
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158 9PY -0.01107 -0.00446 -0.02021 0.05271 0.00000
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159 9PZ 0.00000 0.00000 0.00000 0.00000 0.00492
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160 10PX -0.05586 0.12281 0.03369 0.07539 0.00000
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161 10PY -0.10368 -0.06326 -0.04862 0.39236 0.00000
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162 10PZ 0.00000 0.00000 0.00000 0.00000 0.02602
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163 11PX 0.09063 -0.08875 -0.02173 -0.05662 0.00000
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164 11PY 0.22858 0.15669 0.11447 -0.33824 0.00000
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165 11PZ 0.00000 0.00000 0.00000 0.00000 -0.03142
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166 12PX 0.22578 -0.30517 -0.26348 -0.10194 0.00000
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167 12PY -0.06024 0.74996 -1.78310 -4.02624 0.00000
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168 12PZ 0.00000 0.00000 0.00000 0.00000 -0.01028
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169 13PX -0.02109 -0.02336 -0.00658 0.04109 0.00000
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170 13PY 0.01646 0.04956 -0.19162 -0.26311 0.00000
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171 13PZ 0.00000 0.00000 0.00000 0.00000 -0.01356
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172 14D 0 -0.04675 -0.14580 0.43266 0.92416 0.00000
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173 14D+1 0.00000 0.00000 0.00000 0.00000 0.00502
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174 14D-1 0.00000 0.00000 0.00000 0.00000 -0.01207
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175 14D+2 0.11982 -0.35198 0.79475 1.68799 0.00000
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176 14D-2 0.16258 -0.35838 -0.28139 -0.03536 0.00000
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177 15D 0 -0.04925 -0.06453 0.09557 0.39644 0.00000
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178 15D+1 0.00000 0.00000 0.00000 0.00000 0.06137
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179 15D-1 0.00000 0.00000 0.00000 0.00000 -0.02972
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180 15D+2 -0.29249 -0.14304 0.13774 0.70668 0.00000
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181 15D-2 0.12282 -0.24470 -0.08497 -0.14593 0.00000
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182 16D 0 -0.00113 0.00765 -0.02185 -0.11500 0.00000
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183 16D+1 0.00000 0.00000 0.00000 0.00000 -0.02196
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184 16D-1 0.00000 0.00000 0.00000 0.00000 0.01006
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185 16D+2 0.07157 0.02727 -0.03286 -0.21102 0.00000
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186 16D-2 -0.03439 0.11034 0.03298 0.05264 0.00000
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187 17D 0 0.01242 -0.00631 0.01662 -0.01045 0.00000
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188 17D+1 0.00000 0.00000 0.00000 0.00000 -0.02327
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189 17D-1 0.00000 0.00000 0.00000 0.00000 0.01144
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190 17D+2 0.03345 -0.00929 0.06069 -0.02941 0.00000
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191 17D-2 -0.01276 0.01325 -0.00076 0.04413 0.00000
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192 18F 0 0.00000 0.00000 0.00000 0.00000 -0.06734
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193 18F+1 0.04812 0.08497 0.05119 -0.08538 0.00000
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194 18F-1 0.14150 -0.10868 0.17798 0.39334 0.00000
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195 18F+2 0.00000 0.00000 0.00000 0.00000 -0.03271
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196 18F-2 0.00000 0.00000 0.00000 0.00000 -0.15667
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197 18F+3 -0.02931 0.30358 0.22365 -0.13302 0.00000
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198 18F-3 0.45939 -0.26135 0.56345 0.46157 0.00000
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199 19F 0 0.00000 0.00000 0.00000 0.00000 0.17309
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|
200 19F+1 -0.05349 0.05447 -0.03956 0.26734 0.00000
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201 19F-1 -0.56939 0.16443 0.02146 0.18480 0.00000
|
|
202 19F+2 0.00000 0.00000 0.00000 0.00000 0.09672
|
|
203 19F-2 0.00000 0.00000 0.00000 0.00000 0.51286
|
|
204 19F+3 -0.20104 0.14523 -0.03330 0.48582 0.00000
|
|
205 19F-3 -1.20683 0.24868 -0.71701 0.50886 0.00000
|
|
206 20F 0 0.00000 0.00000 0.00000 0.00000 -0.13917
|
|
207 20F+1 0.02633 -0.02268 0.04629 -0.21715 0.00000
|
|
208 20F-1 0.50954 -0.16909 0.02917 -0.01121 0.00000
|
|
209 20F+2 0.00000 0.00000 0.00000 0.00000 -0.08070
|
|
210 20F-2 0.00000 0.00000 0.00000 0.00000 -0.41965
|
|
211 20F+3 0.17913 -0.00018 0.05897 -0.37830 0.00000
|
|
212 20F-3 0.96374 -0.26381 0.72476 -0.23684 0.00000
|
|
213 21G 0 -0.04098 -0.01067 0.03318 0.11922 0.00000
|
|
214 21G+1 0.00000 0.00000 0.00000 0.00000 -0.04548
|
|
215 21G-1 0.00000 0.00000 0.00000 0.00000 0.04005
|
|
216 21G+2 -0.03018 0.00652 0.00615 -0.10883 0.00000
|
|
217 21G-2 -0.02220 0.08027 0.06442 -0.05769 0.00000
|
|
218 21G+3 0.00000 0.00000 0.00000 0.00000 0.17818
|
|
219 21G-3 0.00000 0.00000 0.00000 0.00000 -0.05024
|
|
220 21G+4 0.10347 0.03135 -0.17636 -0.03463 0.00000
|
|
221 21G-4 0.01713 0.26016 0.05840 0.03011 0.00000
|
|
222 22G 0 0.17824 -0.00114 -0.15119 -0.37923 0.00000
|
|
223 22G+1 0.00000 0.00000 0.00000 0.00000 0.01153
|
|
224 22G-1 0.00000 0.00000 0.00000 0.00000 -0.02730
|
|
225 22G+2 0.18388 -0.06231 -0.10971 0.01305 0.00000
|
|
226 22G-2 0.15561 0.01589 -0.11113 0.23231 0.00000
|
|
227 22G+3 0.00000 0.00000 0.00000 0.00000 -0.58362
|
|
228 22G-3 0.00000 0.00000 0.00000 0.00000 0.10113
|
|
229 22G+4 0.00231 0.02029 0.28253 -0.33211 0.00000
|
|
230 22G-4 -0.09773 -0.11298 0.06692 0.05582 0.00000
|
|
231 23H 0 0.00000 0.00000 0.00000 0.00000 -0.08873
|
|
232 23H+1 -0.08242 0.00087 0.00081 -0.09160 0.00000
|
|
233 23H-1 0.10591 0.04544 -0.22551 0.04606 0.00000
|
|
234 23H+2 0.00000 0.00000 0.00000 0.00000 -0.10221
|
|
235 23H-2 0.00000 0.00000 0.00000 0.00000 -0.22516
|
|
236 23H+3 -0.15142 -0.00578 -0.01522 -0.21679 0.00000
|
|
237 23H-3 0.01300 -0.06311 -0.06543 0.04723 0.00000
|
|
238 23H+4 0.00000 0.00000 0.00000 0.00000 0.02843
|
|
239 23H-4 0.00000 0.00000 0.00000 0.00000 -0.37704
|
|
240 23H+5 0.20519 0.05879 -0.10546 0.00054 0.00000
|
|
241 23H-5 0.09291 0.08790 0.22082 -0.11543 0.00000
|
|
141 142 143 144 145
|
|
V V V V V
|
|
Eigenvalues -- 6.98813 6.99792 7.02980 7.04610 7.04718
|
|
1 1 O 1S 0.00000 -0.00037 0.01058 0.00000 0.00751
|
|
2 2S 0.00000 -0.02833 -0.01586 0.00000 -0.06351
|
|
3 3S 0.00000 -0.10279 0.02832 0.00000 -0.14675
|
|
4 4S 0.00000 -0.44317 0.72765 0.00000 -0.66076
|
|
5 5S 0.00000 4.21277 -6.34789 0.00000 4.15968
|
|
6 6S 0.00000 3.67978 -3.01719 0.00000 4.52881
|
|
7 7PX 0.00000 -0.00337 -0.01277 0.00000 0.01298
|
|
8 7PY 0.00000 0.00508 -0.00955 0.00000 0.00998
|
|
9 7PZ 0.00178 0.00000 0.00000 0.00371 0.00000
|
|
10 8PX 0.00000 0.26476 -0.53145 0.00000 0.31005
|
|
11 8PY 0.00000 0.00451 0.03406 0.00000 0.04227
|
|
12 8PZ 0.03575 0.00000 0.00000 0.03064 0.00000
|
|
13 9PX 0.00000 -1.90296 2.96848 0.00000 -1.80103
|
|
14 9PY 0.00000 0.40704 -0.60977 0.00000 0.50861
|
|
15 9PZ -0.07958 0.00000 0.00000 -0.04134 0.00000
|
|
16 10PX 0.00000 -2.15801 3.01474 0.00000 -2.56806
|
|
17 10PY 0.00000 -1.77753 -0.35048 0.00000 -2.59584
|
|
18 10PZ -0.04029 0.00000 0.00000 -0.51184 0.00000
|
|
19 11PX 0.00000 -0.35411 0.31529 0.00000 -0.44404
|
|
20 11PY 0.00000 -0.27246 0.08256 0.00000 -0.44672
|
|
21 11PZ 0.00796 0.00000 0.00000 -0.09456 0.00000
|
|
22 12D 0 0.00000 0.00031 -0.00564 0.00000 0.00214
|
|
23 12D+1 -0.00210 0.00000 0.00000 -0.00266 0.00000
|
|
24 12D-1 0.00152 0.00000 0.00000 -0.00330 0.00000
|
|
25 12D+2 0.00000 0.00009 0.00097 0.00000 -0.00061
|
|
26 12D-2 0.00000 0.00149 0.00663 0.00000 -0.01058
|
|
27 13D 0 0.00000 -0.00323 0.07806 0.00000 -0.01066
|
|
28 13D+1 0.03864 0.00000 0.00000 0.04240 0.00000
|
|
29 13D-1 -0.03704 0.00000 0.00000 0.05084 0.00000
|
|
30 13D+2 0.00000 -0.06786 0.07504 0.00000 -0.04512
|
|
31 13D-2 0.00000 0.03319 -0.12091 0.00000 0.25833
|
|
32 14D 0 0.00000 -0.46246 0.74165 0.00000 -0.41197
|
|
33 14D+1 0.04240 0.00000 0.00000 0.05922 0.00000
|
|
34 14D-1 -0.02787 0.00000 0.00000 -0.00696 0.00000
|
|
35 14D+2 0.00000 0.83413 -1.05168 0.00000 0.87054
|
|
36 14D-2 0.00000 -0.05759 0.57028 0.00000 -0.05957
|
|
37 15D 0 0.00000 -0.72713 0.70420 0.00000 -0.92668
|
|
38 15D+1 0.10010 0.00000 0.00000 0.47588 0.00000
|
|
39 15D-1 -0.17791 0.00000 0.00000 0.12195 0.00000
|
|
40 15D+2 0.00000 0.03796 -0.40380 0.00000 0.16993
|
|
41 15D-2 0.00000 0.28813 0.33272 0.00000 0.87750
|
|
42 16F 0 -0.00308 0.00000 0.00000 -0.00644 0.00000
|
|
43 16F+1 0.00000 -0.00183 0.01386 0.00000 -0.01598
|
|
44 16F-1 0.00000 0.01595 -0.00592 0.00000 0.01908
|
|
45 16F+2 0.00134 0.00000 0.00000 0.00336 0.00000
|
|
46 16F-2 0.01175 0.00000 0.00000 0.02230 0.00000
|
|
47 16F+3 0.00000 0.01086 -0.01208 0.00000 0.00733
|
|
48 16F-3 0.00000 0.00408 0.00831 0.00000 0.00647
|
|
49 17F 0 0.01640 0.00000 0.00000 0.05161 0.00000
|
|
50 17F+1 0.00000 0.02450 -0.13748 0.00000 0.16718
|
|
51 17F-1 0.00000 -0.14731 0.04903 0.00000 -0.17966
|
|
52 17F+2 -0.01127 0.00000 0.00000 -0.01508 0.00000
|
|
53 17F-2 -0.11956 0.00000 0.00000 -0.21754 0.00000
|
|
54 17F+3 0.00000 -0.08274 0.08608 0.00000 0.01748
|
|
55 17F-3 0.00000 -0.00564 -0.08298 0.00000 -0.00950
|
|
56 18F 0 0.07629 0.00000 0.00000 0.13085 0.00000
|
|
57 18F+1 0.00000 0.29153 -0.48869 0.00000 0.27042
|
|
58 18F-1 0.00000 0.20927 -0.02106 0.00000 0.41732
|
|
59 18F+2 -0.09546 0.00000 0.00000 -0.15705 0.00000
|
|
60 18F-2 0.22220 0.00000 0.00000 -0.03528 0.00000
|
|
61 18F+3 0.00000 -0.29605 0.10304 0.00000 -0.41652
|
|
62 18F-3 0.00000 0.04594 -0.23951 0.00000 -0.44858
|
|
63 19G 0 0.00000 -0.01728 0.02904 0.00000 -0.01195
|
|
64 19G+1 0.01257 0.00000 0.00000 0.02030 0.00000
|
|
65 19G-1 -0.01318 0.00000 0.00000 -0.00085 0.00000
|
|
66 19G+2 0.00000 0.00794 -0.00285 0.00000 0.00928
|
|
67 19G-2 0.00000 -0.00355 -0.02491 0.00000 0.04535
|
|
68 19G+3 0.00946 0.00000 0.00000 -0.00890 0.00000
|
|
69 19G-3 0.01308 0.00000 0.00000 0.00375 0.00000
|
|
70 19G+4 0.00000 -0.00941 -0.00461 0.00000 -0.02581
|
|
71 19G-4 0.00000 -0.00203 0.01658 0.00000 -0.01830
|
|
72 20G 0 0.00000 0.21934 -0.38084 0.00000 0.16949
|
|
73 20G+1 -0.13721 0.00000 0.00000 -0.23178 0.00000
|
|
74 20G-1 0.13358 0.00000 0.00000 0.01775 0.00000
|
|
75 20G+2 0.00000 -0.16653 0.13628 0.00000 -0.19304
|
|
76 20G-2 0.00000 0.05410 0.20924 0.00000 -0.45955
|
|
77 20G+3 -0.10007 0.00000 0.00000 0.10591 0.00000
|
|
78 20G-3 -0.13743 0.00000 0.00000 -0.04170 0.00000
|
|
79 20G+4 0.00000 0.18314 -0.01682 0.00000 0.36060
|
|
80 20G-4 0.00000 -0.02086 -0.06614 0.00000 0.18213
|
|
81 21H 0 -0.00259 0.00000 0.00000 -0.00540 0.00000
|
|
82 21H+1 0.00000 -0.00528 0.00634 0.00000 -0.00209
|
|
83 21H-1 0.00000 0.00024 -0.00630 0.00000 0.00045
|
|
84 21H+2 0.00199 0.00000 0.00000 0.00483 0.00000
|
|
85 21H-2 -0.00310 0.00000 0.00000 -0.00253 0.00000
|
|
86 21H+3 0.00000 0.00804 -0.01252 0.00000 0.01425
|
|
87 21H-3 0.00000 0.00118 0.00058 0.00000 0.00900
|
|
88 21H+4 -0.00154 0.00000 0.00000 -0.00013 0.00000
|
|
89 21H-4 0.00201 0.00000 0.00000 0.00515 0.00000
|
|
90 21H+5 0.00000 -0.01172 0.00348 0.00000 -0.01901
|
|
91 21H-5 0.00000 -0.00062 -0.00365 0.00000 -0.01163
|
|
92 2 H 1S 0.00000 0.01956 0.01722 0.00000 -0.00390
|
|
93 2S 0.00000 0.11538 -0.38370 0.00000 0.41968
|
|
94 3S 0.00000 -4.13939 6.64209 0.00000 -4.79755
|
|
95 4S 0.00000 -1.70647 2.12656 0.00000 -1.17008
|
|
96 5S 0.00000 0.01741 -0.00190 0.00000 -0.04641
|
|
97 6PX 0.00000 0.00660 -0.02809 0.00000 -0.00416
|
|
98 6PY 0.00000 0.01664 0.03639 0.00000 -0.02871
|
|
99 6PZ -0.01309 0.00000 0.00000 -0.01320 0.00000
|
|
100 7PX 0.00000 0.06017 -0.00234 0.00000 0.15427
|
|
101 7PY 0.00000 -0.20621 -0.27197 0.00000 0.17238
|
|
102 7PZ 0.09456 0.00000 0.00000 0.05283 0.00000
|
|
103 8PX 0.00000 -2.39110 3.82722 0.00000 -2.37196
|
|
104 8PY 0.00000 1.41027 -0.57403 0.00000 1.95321
|
|
105 8PZ 0.16755 0.00000 0.00000 0.36101 0.00000
|
|
106 9PX 0.00000 -0.98450 1.57615 0.00000 -0.66668
|
|
107 9PY 0.00000 0.42185 -0.26160 0.00000 0.24128
|
|
108 9PZ 0.04161 0.00000 0.00000 0.35511 0.00000
|
|
109 10D 0 0.00000 -0.02488 0.05825 0.00000 -0.04368
|
|
110 10D+1 -0.01408 0.00000 0.00000 0.00254 0.00000
|
|
111 10D-1 -0.00837 0.00000 0.00000 0.00298 0.00000
|
|
112 10D+2 0.00000 -0.00202 -0.02635 0.00000 -0.03077
|
|
113 10D-2 0.00000 -0.02311 0.02211 0.00000 -0.07555
|
|
114 11D 0 0.00000 0.41976 -0.67901 0.00000 0.55540
|
|
115 11D+1 0.16324 0.00000 0.00000 0.04795 0.00000
|
|
116 11D-1 0.04860 0.00000 0.00000 -0.02772 0.00000
|
|
117 11D+2 0.00000 -0.29269 0.54709 0.00000 0.06217
|
|
118 11D-2 0.00000 0.38909 -0.37179 0.00000 0.93214
|
|
119 12D 0 0.00000 0.37811 -0.58127 0.00000 0.13753
|
|
120 12D+1 0.02197 0.00000 0.00000 0.24650 0.00000
|
|
121 12D-1 0.09623 0.00000 0.00000 -0.26436 0.00000
|
|
122 12D+2 0.00000 -0.47665 0.92371 0.00000 -0.56222
|
|
123 12D-2 0.00000 0.67460 -0.18809 0.00000 0.32767
|
|
124 13F 0 -0.00459 0.00000 0.00000 -0.01437 0.00000
|
|
125 13F+1 0.00000 0.01438 -0.02406 0.00000 0.01297
|
|
126 13F-1 0.00000 -0.00520 -0.00360 0.00000 -0.00071
|
|
127 13F+2 0.01044 0.00000 0.00000 0.02746 0.00000
|
|
128 13F-2 -0.00144 0.00000 0.00000 0.00751 0.00000
|
|
129 13F+3 0.00000 -0.01537 0.03548 0.00000 -0.01600
|
|
130 13F-3 0.00000 0.02513 -0.04562 0.00000 0.07214
|
|
131 14F 0 -0.02281 0.00000 0.00000 -0.06317 0.00000
|
|
132 14F+1 0.00000 0.27503 -0.38714 0.00000 0.17221
|
|
133 14F-1 0.00000 -0.08026 0.10038 0.00000 -0.09274
|
|
134 14F+2 0.02067 0.00000 0.00000 -0.12352 0.00000
|
|
135 14F-2 0.12207 0.00000 0.00000 -0.16943 0.00000
|
|
136 14F+3 0.00000 -0.06736 0.17360 0.00000 -0.12235
|
|
137 14F-3 0.00000 0.31089 -0.05780 0.00000 0.13341
|
|
138 15G 0 0.00000 -0.01297 0.01866 0.00000 -0.00747
|
|
139 15G+1 -0.00296 0.00000 0.00000 -0.00624 0.00000
|
|
140 15G-1 -0.00460 0.00000 0.00000 -0.00564 0.00000
|
|
141 15G+2 0.00000 0.00994 -0.02353 0.00000 0.00694
|
|
142 15G-2 0.00000 -0.01372 0.00611 0.00000 -0.01042
|
|
143 15G+3 0.01312 0.00000 0.00000 0.01603 0.00000
|
|
144 15G-3 0.00624 0.00000 0.00000 -0.00382 0.00000
|
|
145 15G+4 0.00000 0.00052 0.00902 0.00000 0.01030
|
|
146 15G-4 0.00000 0.01727 -0.01760 0.00000 0.03472
|
|
147 3 Cl 1S 0.00000 -0.06309 -0.00052 0.00000 -0.12224
|
|
148 2S 0.00000 0.00113 0.00153 0.00000 0.00085
|
|
149 3S 0.00000 -0.81753 -0.00093 0.00000 -1.58936
|
|
150 4S 0.00000 -1.98206 0.05784 0.00000 -3.83940
|
|
151 5S 0.00000 2.80654 -0.41817 0.00000 5.08831
|
|
152 6S 0.00000 -2.53104 0.68677 0.00000 -4.04053
|
|
153 7S 0.00000 -0.71554 0.25973 0.00000 -1.05867
|
|
154 8PX 0.00000 0.00028 -0.00229 0.00000 0.00512
|
|
155 8PY 0.00000 -0.00388 0.00512 0.00000 -0.00551
|
|
156 8PZ -0.00063 0.00000 0.00000 0.00104 0.00000
|
|
157 9PX 0.00000 -0.00089 0.00888 0.00000 -0.01704
|
|
158 9PY 0.00000 0.02215 -0.02557 0.00000 0.02381
|
|
159 9PZ 0.00242 0.00000 0.00000 -0.00378 0.00000
|
|
160 10PX 0.00000 -0.00305 0.05057 0.00000 -0.08289
|
|
161 10PY 0.00000 0.14946 -0.17149 0.00000 0.12030
|
|
162 10PZ 0.01301 0.00000 0.00000 -0.02030 0.00000
|
|
163 11PX 0.00000 -0.01753 -0.05736 0.00000 0.01001
|
|
164 11PY 0.00000 -0.03714 0.21591 0.00000 0.27083
|
|
165 11PZ -0.00569 0.00000 0.00000 0.01536 0.00000
|
|
166 12PX 0.00000 0.12487 -0.04221 0.00000 0.43313
|
|
167 12PY 0.00000 -1.77876 0.51982 0.00000 -2.76390
|
|
168 12PZ -0.05767 0.00000 0.00000 0.06449 0.00000
|
|
169 13PX 0.00000 0.01781 -0.01052 0.00000 0.00687
|
|
170 13PY 0.00000 -0.10347 0.03037 0.00000 -0.15470
|
|
171 13PZ -0.00278 0.00000 0.00000 0.00565 0.00000
|
|
172 14D 0 0.00000 0.40711 -0.10959 0.00000 0.64816
|
|
173 14D+1 0.00466 0.00000 0.00000 0.00641 0.00000
|
|
174 14D-1 -0.05702 0.00000 0.00000 0.05331 0.00000
|
|
175 14D+2 0.00000 0.72746 -0.19291 0.00000 1.08828
|
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176 14D-2 0.00000 0.12428 -0.04355 0.00000 0.34816
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177 15D 0 0.00000 0.17499 -0.13896 0.00000 0.22646
|
|
178 15D+1 0.00001 0.00000 0.00000 -0.03059 0.00000
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179 15D-1 -0.02589 0.00000 0.00000 0.03568 0.00000
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180 15D+2 0.00000 0.25852 -0.18970 0.00000 0.22991
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181 15D-2 0.00000 0.01410 -0.08446 0.00000 0.17765
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182 16D 0 0.00000 -0.05686 0.04378 0.00000 -0.08552
|
|
183 16D+1 -0.00060 0.00000 0.00000 0.00955 0.00000
|
|
184 16D-1 0.01028 0.00000 0.00000 -0.01274 0.00000
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185 16D+2 0.00000 -0.08427 0.05887 0.00000 -0.09230
|
|
186 16D-2 0.00000 -0.00704 0.02942 0.00000 -0.06489
|
|
187 17D 0 0.00000 -0.01204 0.01554 0.00000 -0.03490
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|
188 17D+1 0.00273 0.00000 0.00000 0.00713 0.00000
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|
189 17D-1 0.00541 0.00000 0.00000 -0.00893 0.00000
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|
190 17D+2 0.00000 -0.01356 0.01099 0.00000 -0.02119
|
|
191 17D-2 0.00000 -0.00338 0.01875 0.00000 -0.05916
|
|
192 18F 0 0.00081 0.00000 0.00000 0.07339 0.00000
|
|
193 18F+1 0.00000 -0.01784 0.02583 0.00000 0.07802
|
|
194 18F-1 0.00000 0.15724 0.01259 0.00000 0.19109
|
|
195 18F+2 0.02375 0.00000 0.00000 -0.05658 0.00000
|
|
196 18F-2 0.03321 0.00000 0.00000 0.03186 0.00000
|
|
197 18F+3 0.00000 -0.06333 -0.05548 0.00000 -0.00684
|
|
198 18F-3 0.00000 0.19763 -0.04031 0.00000 0.30657
|
|
199 19F 0 0.05831 0.00000 0.00000 -0.16062 0.00000
|
|
200 19F+1 0.00000 0.00068 0.02992 0.00000 -0.29561
|
|
201 19F-1 0.00000 0.14806 -0.25254 0.00000 0.36455
|
|
202 19F+2 0.03589 0.00000 0.00000 0.00390 0.00000
|
|
203 19F-2 -0.06360 0.00000 0.00000 -0.11418 0.00000
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|
204 19F+3 0.00000 -0.03040 0.25726 0.00000 -0.55722
|
|
205 19F-3 0.00000 0.15441 -0.11438 0.00000 0.02574
|
|
206 20F 0 -0.04409 0.00000 0.00000 0.11867 0.00000
|
|
207 20F+1 0.00000 -0.00149 -0.01994 0.00000 0.22708
|
|
208 20F-1 0.00000 -0.05926 0.15551 0.00000 -0.22188
|
|
209 20F+2 -0.02315 0.00000 0.00000 -0.00370 0.00000
|
|
210 20F-2 0.05640 0.00000 0.00000 0.08625 0.00000
|
|
211 20F+3 0.00000 0.02353 -0.18594 0.00000 0.42673
|
|
212 20F-3 0.00000 -0.05962 0.04062 0.00000 0.02666
|
|
213 21G 0 0.00000 -0.41902 -0.07161 0.00000 0.16943
|
|
214 21G+1 -0.56475 0.00000 0.00000 -0.12088 0.00000
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|
215 21G-1 -0.11683 0.00000 0.00000 0.39786 0.00000
|
|
216 21G+2 0.00000 0.39790 -0.05888 0.00000 -0.07433
|
|
217 21G-2 0.00000 0.06403 0.52699 0.00000 0.23033
|
|
218 21G+3 0.15547 0.00000 0.00000 0.19899 0.00000
|
|
219 21G-3 0.15255 0.00000 0.00000 -0.47812 0.00000
|
|
220 21G+4 0.00000 -0.09559 0.14880 0.00000 0.07737
|
|
221 21G-4 0.00000 -0.02700 -0.21184 0.00000 -0.05952
|
|
222 22G 0 0.00000 0.74654 0.22593 0.00000 -0.47210
|
|
223 22G+1 1.12488 0.00000 0.00000 0.24432 0.00000
|
|
224 22G-1 0.26708 0.00000 0.00000 -0.76697 0.00000
|
|
225 22G+2 0.00000 -0.89310 0.22144 0.00000 -0.03205
|
|
226 22G-2 0.00000 -0.13941 -0.91727 0.00000 -0.55328
|
|
227 22G+3 -0.30347 0.00000 0.00000 -0.32254 0.00000
|
|
228 22G-3 -0.26467 0.00000 0.00000 0.84939 0.00000
|
|
229 22G+4 0.00000 0.07452 -0.22649 0.00000 -0.14908
|
|
230 22G-4 0.00000 0.00655 0.49122 0.00000 -0.11111
|
|
231 23H 0 -0.02211 0.00000 0.00000 -0.03114 0.00000
|
|
232 23H+1 0.00000 -0.00426 -0.07060 0.00000 0.05655
|
|
233 23H-1 0.00000 0.00698 0.09000 0.00000 0.01869
|
|
234 23H+2 -0.02337 0.00000 0.00000 0.00595 0.00000
|
|
235 23H-2 0.03136 0.00000 0.00000 0.02299 0.00000
|
|
236 23H+3 0.00000 -0.00897 -0.16799 0.00000 0.16124
|
|
237 23H-3 0.00000 0.03093 0.06059 0.00000 0.00255
|
|
238 23H+4 -0.00580 0.00000 0.00000 0.09019 0.00000
|
|
239 23H-4 0.05916 0.00000 0.00000 0.09907 0.00000
|
|
240 23H+5 0.00000 0.02985 -0.04517 0.00000 0.15226
|
|
241 23H-5 0.00000 -0.02326 -0.00237 0.00000 0.12423
|
|
146 147 148 149 150
|
|
V V V V V
|
|
Eigenvalues -- 7.13428 7.15075 7.19841 7.27759 7.32599
|
|
1 1 O 1S 0.00000 0.03013 0.00000 0.02016 0.00000
|
|
2 2S 0.00000 -0.04184 0.00000 -0.00382 0.00000
|
|
3 3S 0.00000 0.04568 0.00000 0.21609 0.00000
|
|
4 4S 0.00000 2.35977 0.00000 -0.32381 0.00000
|
|
5 5S 0.00000 -17.13924 0.00000 -5.19513 0.00000
|
|
6 6S 0.00000 -6.81654 0.00000 -0.56656 0.00000
|
|
7 7PX 0.00000 -0.00562 0.00000 0.00059 0.00000
|
|
8 7PY 0.00000 -0.02795 0.00000 0.01019 0.00000
|
|
9 7PZ -0.01469 0.00000 0.00757 0.00000 0.01172
|
|
10 8PX 0.00000 -1.44422 0.00000 -0.41346 0.00000
|
|
11 8PY 0.00000 -0.02694 0.00000 0.36955 0.00000
|
|
12 8PZ -0.07934 0.00000 0.07640 0.00000 0.11564
|
|
13 9PX 0.00000 7.58338 0.00000 2.94651 0.00000
|
|
14 9PY 0.00000 -0.57015 0.00000 -1.29234 0.00000
|
|
15 9PZ 0.30527 0.00000 -0.35243 0.00000 -0.11682
|
|
16 10PX 0.00000 11.18802 0.00000 2.38252 0.00000
|
|
17 10PY 0.00000 -4.30760 0.00000 -3.32896 0.00000
|
|
18 10PZ 0.19226 0.00000 -0.43144 0.00000 -0.62690
|
|
19 11PX 0.00000 1.05915 0.00000 0.21380 0.00000
|
|
20 11PY 0.00000 -0.40789 0.00000 -0.58315 0.00000
|
|
21 11PZ 0.07039 0.00000 -0.03242 0.00000 -0.04810
|
|
22 12D 0 0.00000 0.00184 0.00000 0.00040 0.00000
|
|
23 12D+1 0.00079 0.00000 0.00772 0.00000 -0.00381
|
|
24 12D-1 0.02363 0.00000 -0.00744 0.00000 0.00113
|
|
25 12D+2 0.00000 -0.00371 0.00000 -0.00564 0.00000
|
|
26 12D-2 0.00000 0.00585 0.00000 -0.00139 0.00000
|
|
27 13D 0 0.00000 0.01744 0.00000 -0.10719 0.00000
|
|
28 13D+1 -0.01604 0.00000 -0.07798 0.00000 0.13875
|
|
29 13D-1 -0.34653 0.00000 0.12916 0.00000 -0.01372
|
|
30 13D+2 0.00000 0.09529 0.00000 0.02211 0.00000
|
|
31 13D-2 0.00000 -0.11020 0.00000 0.05664 0.00000
|
|
32 14D 0 0.00000 2.16687 0.00000 0.58392 0.00000
|
|
33 14D+1 -0.18843 0.00000 0.34716 0.00000 0.16088
|
|
34 14D-1 0.09649 0.00000 -0.05579 0.00000 0.02384
|
|
35 14D+2 0.00000 -3.13448 0.00000 -1.10753 0.00000
|
|
36 14D-2 0.00000 1.30501 0.00000 0.90093 0.00000
|
|
37 15D 0 0.00000 2.16750 0.00000 -0.03788 0.00000
|
|
38 15D+1 -0.10448 0.00000 0.07564 0.00000 1.06744
|
|
39 15D-1 -0.56589 0.00000 0.44241 0.00000 -0.12150
|
|
40 15D+2 0.00000 -4.09795 0.00000 -1.51129 0.00000
|
|
41 15D-2 0.00000 1.45037 0.00000 1.58134 0.00000
|
|
42 16F 0 0.03040 0.00000 0.00252 0.00000 0.03099
|
|
43 16F+1 0.00000 0.00938 0.00000 0.00138 0.00000
|
|
44 16F-1 0.00000 0.00418 0.00000 0.02653 0.00000
|
|
45 16F+2 -0.00807 0.00000 -0.01073 0.00000 -0.02434
|
|
46 16F-2 -0.02930 0.00000 -0.06130 0.00000 -0.06758
|
|
47 16F+3 0.00000 -0.02823 0.00000 -0.00626 0.00000
|
|
48 16F-3 0.00000 0.02102 0.00000 0.02873 0.00000
|
|
49 17F 0 -0.31266 0.00000 -0.00428 0.00000 -0.33448
|
|
50 17F+1 0.00000 -0.04531 0.00000 -0.02559 0.00000
|
|
51 17F-1 0.00000 -0.03499 0.00000 -0.26180 0.00000
|
|
52 17F+2 0.04731 0.00000 0.12652 0.00000 0.30291
|
|
53 17F-2 0.27167 0.00000 0.59586 0.00000 0.63311
|
|
54 17F+3 0.00000 0.21003 0.00000 0.08681 0.00000
|
|
55 17F-3 0.00000 -0.16241 0.00000 -0.28938 0.00000
|
|
56 18F 0 0.08132 0.00000 0.09209 0.00000 0.69754
|
|
57 18F+1 0.00000 -1.69013 0.00000 -0.03931 0.00000
|
|
58 18F-1 0.00000 0.30520 0.00000 0.52827 0.00000
|
|
59 18F+2 -0.06149 0.00000 -0.11403 0.00000 -1.02136
|
|
60 18F-2 0.46448 0.00000 -0.55295 0.00000 -0.45103
|
|
61 18F+3 0.00000 1.22493 0.00000 0.47406 0.00000
|
|
62 18F-3 0.00000 -0.63046 0.00000 -0.07305 0.00000
|
|
63 19G 0 0.00000 0.05029 0.00000 -0.03451 0.00000
|
|
64 19G+1 0.02236 0.00000 -0.02594 0.00000 0.06983
|
|
65 19G-1 -0.06469 0.00000 0.03825 0.00000 0.00746
|
|
66 19G+2 0.00000 -0.03305 0.00000 -0.01055 0.00000
|
|
67 19G-2 0.00000 0.01156 0.00000 -0.00788 0.00000
|
|
68 19G+3 0.01145 0.00000 -0.01762 0.00000 -0.06711
|
|
69 19G-3 0.04944 0.00000 -0.03925 0.00000 -0.00435
|
|
70 19G+4 0.00000 -0.00349 0.00000 -0.01463 0.00000
|
|
71 19G-4 0.00000 0.00712 0.00000 0.00474 0.00000
|
|
72 20G 0 0.00000 -0.74295 0.00000 0.30404 0.00000
|
|
73 20G+1 -0.21906 0.00000 0.24655 0.00000 -0.80026
|
|
74 20G-1 0.67535 0.00000 -0.39221 0.00000 -0.07322
|
|
75 20G+2 0.00000 0.64120 0.00000 0.19198 0.00000
|
|
76 20G-2 0.00000 -0.25755 0.00000 0.02680 0.00000
|
|
77 20G+3 -0.13972 0.00000 0.19429 0.00000 0.78222
|
|
78 20G-3 -0.55435 0.00000 0.40278 0.00000 -0.00619
|
|
79 20G+4 0.00000 -0.24465 0.00000 0.09681 0.00000
|
|
80 20G-4 0.00000 0.22941 0.00000 0.15395 0.00000
|
|
81 21H 0 -0.00722 0.00000 0.00331 0.00000 -0.01267
|
|
82 21H+1 0.00000 0.03182 0.00000 0.00206 0.00000
|
|
83 21H-1 0.00000 -0.00351 0.00000 0.00463 0.00000
|
|
84 21H+2 -0.00310 0.00000 0.00544 0.00000 0.02674
|
|
85 21H-2 -0.00404 0.00000 0.00281 0.00000 -0.00264
|
|
86 21H+3 0.00000 -0.02880 0.00000 -0.00668 0.00000
|
|
87 21H-3 0.00000 0.01692 0.00000 0.01217 0.00000
|
|
88 21H+4 -0.00756 0.00000 -0.00373 0.00000 -0.01849
|
|
89 21H-4 0.00552 0.00000 -0.00908 0.00000 0.00992
|
|
90 21H+5 0.00000 0.02082 0.00000 -0.01884 0.00000
|
|
91 21H-5 0.00000 -0.03205 0.00000 -0.01191 0.00000
|
|
92 2 H 1S 0.00000 -0.00460 0.00000 0.04382 0.00000
|
|
93 2S 0.00000 -0.10830 0.00000 -0.52206 0.00000
|
|
94 3S 0.00000 21.26631 0.00000 7.22088 0.00000
|
|
95 4S 0.00000 5.85481 0.00000 1.48304 0.00000
|
|
96 5S 0.00000 0.12278 0.00000 0.20564 0.00000
|
|
97 6PX 0.00000 -0.11506 0.00000 -0.02539 0.00000
|
|
98 6PY 0.00000 0.02580 0.00000 0.05574 0.00000
|
|
99 6PZ -0.06507 0.00000 0.06255 0.00000 -0.09156
|
|
100 7PX 0.00000 0.47347 0.00000 -0.07709 0.00000
|
|
101 7PY 0.00000 -0.09446 0.00000 -0.53317 0.00000
|
|
102 7PZ 0.49124 0.00000 -0.53937 0.00000 0.62947
|
|
103 8PX 0.00000 10.50935 0.00000 4.14311 0.00000
|
|
104 8PY 0.00000 -2.68132 0.00000 0.40854 0.00000
|
|
105 8PZ -0.33746 0.00000 0.61458 0.00000 0.93986
|
|
106 9PX 0.00000 3.91032 0.00000 1.64929 0.00000
|
|
107 9PY 0.00000 -0.87740 0.00000 0.43507 0.00000
|
|
108 9PZ 0.00883 0.00000 0.17668 0.00000 0.33984
|
|
109 10D 0 0.00000 0.09693 0.00000 0.03574 0.00000
|
|
110 10D+1 -0.00109 0.00000 -0.00435 0.00000 -0.02931
|
|
111 10D-1 -0.07374 0.00000 0.00756 0.00000 0.03251
|
|
112 10D+2 0.00000 -0.07236 0.00000 -0.07208 0.00000
|
|
113 10D-2 0.00000 0.06765 0.00000 0.01088 0.00000
|
|
114 11D 0 0.00000 -1.57273 0.00000 -0.42630 0.00000
|
|
115 11D+1 0.13837 0.00000 -0.04372 0.00000 0.55354
|
|
116 11D-1 0.53050 0.00000 -0.02582 0.00000 -0.37328
|
|
117 11D+2 0.00000 1.86510 0.00000 0.81893 0.00000
|
|
118 11D-2 0.00000 -1.16248 0.00000 -0.19842 0.00000
|
|
119 12D 0 0.00000 -1.28110 0.00000 -0.27110 0.00000
|
|
120 12D+1 -0.20721 0.00000 0.40370 0.00000 0.04431
|
|
121 12D-1 0.22089 0.00000 -0.63390 0.00000 -0.29490
|
|
122 12D+2 0.00000 1.46960 0.00000 1.52937 0.00000
|
|
123 12D-2 0.00000 -0.76256 0.00000 0.31334 0.00000
|
|
124 13F 0 -0.04050 0.00000 0.01852 0.00000 -0.06488
|
|
125 13F+1 0.00000 -0.07733 0.00000 -0.04787 0.00000
|
|
126 13F-1 0.00000 0.01508 0.00000 0.00281 0.00000
|
|
127 13F+2 0.01649 0.00000 -0.04049 0.00000 0.06926
|
|
128 13F-2 -0.05306 0.00000 -0.00729 0.00000 -0.05880
|
|
129 13F+3 0.00000 0.09459 0.00000 0.01043 0.00000
|
|
130 13F-3 0.00000 -0.06389 0.00000 -0.01833 0.00000
|
|
131 14F 0 0.12774 0.00000 -0.24344 0.00000 0.14896
|
|
132 14F+1 0.00000 -0.82745 0.00000 -0.08626 0.00000
|
|
133 14F-1 0.00000 0.24728 0.00000 -0.14302 0.00000
|
|
134 14F+2 -0.01804 0.00000 0.06038 0.00000 -0.23818
|
|
135 14F-2 0.57799 0.00000 -0.42081 0.00000 -0.19653
|
|
136 14F+3 0.00000 0.30013 0.00000 0.66914 0.00000
|
|
137 14F-3 0.00000 -0.37339 0.00000 -0.13719 0.00000
|
|
138 15G 0 0.00000 0.04799 0.00000 0.02515 0.00000
|
|
139 15G+1 -0.01176 0.00000 0.00536 0.00000 -0.03689
|
|
140 15G-1 -0.00410 0.00000 0.00498 0.00000 0.02826
|
|
141 15G+2 0.00000 -0.05982 0.00000 -0.01630 0.00000
|
|
142 15G-2 0.00000 0.02716 0.00000 -0.00515 0.00000
|
|
143 15G+3 0.01846 0.00000 -0.02572 0.00000 -0.00724
|
|
144 15G-3 0.01557 0.00000 -0.03446 0.00000 -0.05268
|
|
145 15G+4 0.00000 0.02199 0.00000 0.02962 0.00000
|
|
146 15G-4 0.00000 -0.03812 0.00000 0.00024 0.00000
|
|
147 3 Cl 1S 0.00000 -0.07856 0.00000 0.04709 0.00000
|
|
148 2S 0.00000 0.00266 0.00000 -0.00687 0.00000
|
|
149 3S 0.00000 -1.02210 0.00000 0.59649 0.00000
|
|
150 4S 0.00000 -2.41898 0.00000 1.21931 0.00000
|
|
151 5S 0.00000 2.98583 0.00000 -0.27202 0.00000
|
|
152 6S 0.00000 -2.35723 0.00000 -1.34643 0.00000
|
|
153 7S 0.00000 -0.69650 0.00000 -0.94610 0.00000
|
|
154 8PX 0.00000 -0.00198 0.00000 0.00314 0.00000
|
|
155 8PY 0.00000 0.00150 0.00000 -0.01751 0.00000
|
|
156 8PZ -0.00375 0.00000 0.00327 0.00000 0.00021
|
|
157 9PX 0.00000 0.00813 0.00000 -0.01422 0.00000
|
|
158 9PY 0.00000 -0.01096 0.00000 0.08858 0.00000
|
|
159 9PZ 0.01345 0.00000 -0.01193 0.00000 -0.00014
|
|
160 10PX 0.00000 0.04950 0.00000 -0.09454 0.00000
|
|
161 10PY 0.00000 -0.09121 0.00000 0.60822 0.00000
|
|
162 10PZ 0.07161 0.00000 -0.06771 0.00000 0.00063
|
|
163 11PX 0.00000 -0.08260 0.00000 0.13517 0.00000
|
|
164 11PY 0.00000 0.28172 0.00000 -0.98163 0.00000
|
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165 11PZ -0.05092 0.00000 0.07572 0.00000 0.01844
|
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166 12PX 0.00000 0.00785 0.00000 0.19556 0.00000
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|
167 12PY 0.00000 -1.83754 0.00000 -1.40555 0.00000
|
|
168 12PZ -0.18745 0.00000 0.10848 0.00000 -0.08858
|
|
169 13PX 0.00000 -0.01911 0.00000 -0.01362 0.00000
|
|
170 13PY 0.00000 -0.08082 0.00000 -0.14831 0.00000
|
|
171 13PZ -0.02797 0.00000 -0.00909 0.00000 -0.01201
|
|
172 14D 0 0.00000 0.41895 0.00000 0.26113 0.00000
|
|
173 14D+1 0.05411 0.00000 0.07745 0.00000 -0.12416
|
|
174 14D-1 -0.20007 0.00000 0.07311 0.00000 -0.13353
|
|
175 14D+2 0.00000 0.81786 0.00000 0.76712 0.00000
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|
176 14D-2 0.00000 0.02197 0.00000 0.21993 0.00000
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|
177 15D 0 0.00000 -0.00447 0.00000 0.41752 0.00000
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|
178 15D+1 0.00018 0.00000 -0.07787 0.00000 0.01792
|
|
179 15D-1 -0.11389 0.00000 0.12218 0.00000 -0.00512
|
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180 15D+2 0.00000 0.05784 0.00000 0.55667 0.00000
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181 15D-2 0.00000 -0.06137 0.00000 0.17444 0.00000
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182 16D 0 0.00000 0.00672 0.00000 -0.12846 0.00000
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183 16D+1 -0.00340 0.00000 0.02111 0.00000 -0.00023
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184 16D-1 0.04368 0.00000 -0.03698 0.00000 0.00713
|
|
185 16D+2 0.00000 -0.01044 0.00000 -0.18113 0.00000
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186 16D-2 0.00000 0.01920 0.00000 -0.05561 0.00000
|
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187 17D 0 0.00000 -0.00585 0.00000 -0.02217 0.00000
|
|
188 17D+1 0.00035 0.00000 0.01085 0.00000 -0.00457
|
|
189 17D-1 0.03312 0.00000 -0.03128 0.00000 -0.00621
|
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190 17D+2 0.00000 -0.01640 0.00000 -0.02076 0.00000
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191 17D-2 0.00000 0.00814 0.00000 -0.01259 0.00000
|
|
192 18F 0 -0.01849 0.00000 0.08989 0.00000 0.11161
|
|
193 18F+1 0.00000 -0.05772 0.00000 -0.00574 0.00000
|
|
194 18F-1 0.00000 0.09758 0.00000 0.06139 0.00000
|
|
195 18F+2 0.00307 0.00000 -0.01054 0.00000 0.10811
|
|
196 18F-2 0.09303 0.00000 0.15525 0.00000 -0.24362
|
|
197 18F+3 0.00000 -0.03100 0.00000 -0.26689 0.00000
|
|
198 18F-3 0.00000 0.36675 0.00000 0.49514 0.00000
|
|
199 19F 0 0.29304 0.00000 -0.26353 0.00000 -0.10261
|
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200 19F+1 0.00000 0.08535 0.00000 -0.03000 0.00000
|
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201 19F-1 0.00000 -0.01491 0.00000 0.37689 0.00000
|
|
202 19F+2 0.28945 0.00000 -0.16103 0.00000 0.00962
|
|
203 19F-2 -0.00876 0.00000 -0.16260 0.00000 0.18278
|
|
204 19F+3 0.00000 0.06422 0.00000 -0.02960 0.00000
|
|
205 19F-3 0.00000 -0.16284 0.00000 0.15089 0.00000
|
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206 20F 0 -0.21761 0.00000 0.18277 0.00000 0.08148
|
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207 20F+1 0.00000 -0.05499 0.00000 0.00076 0.00000
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208 20F-1 0.00000 -0.00477 0.00000 -0.14803 0.00000
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209 20F+2 -0.20590 0.00000 0.11112 0.00000 -0.00473
|
|
210 20F-2 -0.00040 0.00000 0.07028 0.00000 -0.12543
|
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211 20F+3 0.00000 -0.04486 0.00000 -0.01072 0.00000
|
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212 20F-3 0.00000 0.10732 0.00000 -0.03025 0.00000
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213 21G 0 0.00000 0.18634 0.00000 0.05866 0.00000
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214 21G+1 -0.05817 0.00000 -0.29689 0.00000 0.06081
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215 21G-1 0.09582 0.00000 0.09952 0.00000 0.07153
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216 21G+2 0.00000 0.28946 0.00000 -0.13269 0.00000
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217 21G-2 0.00000 -0.10813 0.00000 0.05076 0.00000
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218 21G+3 -0.36940 0.00000 -0.42716 0.00000 0.28728
|
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219 21G-3 -0.09432 0.00000 -0.10468 0.00000 0.21638
|
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220 21G+4 0.00000 -0.07698 0.00000 -0.73402 0.00000
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221 21G-4 0.00000 0.01936 0.00000 -0.47942 0.00000
|
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222 22G 0 0.00000 -0.27510 0.00000 -0.28033 0.00000
|
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223 22G+1 0.06916 0.00000 0.48626 0.00000 -0.07327
|
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224 22G-1 0.03694 0.00000 -0.26173 0.00000 -0.08572
|
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225 22G+2 0.00000 -0.44097 0.00000 -0.08255 0.00000
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226 22G-2 0.00000 0.20386 0.00000 -0.12019 0.00000
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227 22G+3 0.55167 0.00000 0.70114 0.00000 -0.39417
|
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228 22G-3 0.29380 0.00000 0.10612 0.00000 -0.23592
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229 22G+4 0.00000 0.11892 0.00000 0.77852 0.00000
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230 22G-4 0.00000 -0.02935 0.00000 0.53138 0.00000
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231 23H 0 -0.21088 0.00000 0.07257 0.00000 0.04329
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232 23H+1 0.00000 0.00253 0.00000 -0.02593 0.00000
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233 23H-1 0.00000 0.09524 0.00000 -0.16540 0.00000
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234 23H+2 -0.21895 0.00000 0.09431 0.00000 0.01793
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235 23H-2 -0.03539 0.00000 -0.18006 0.00000 -0.04490
|
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236 23H+3 0.00000 -0.03109 0.00000 -0.00975 0.00000
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237 23H-3 0.00000 0.12195 0.00000 -0.23454 0.00000
|
|
238 23H+4 0.00621 0.00000 0.02365 0.00000 -0.14801
|
|
239 23H-4 -0.15176 0.00000 -0.17465 0.00000 -0.08040
|
|
240 23H+5 0.00000 -0.08744 0.00000 0.22383 0.00000
|
|
241 23H-5 0.00000 0.08222 0.00000 -0.33106 0.00000
|
|
151 152 153 154 155
|
|
V V V V V
|
|
Eigenvalues -- 7.35370 7.42691 7.50584 7.60081 7.64798
|
|
1 1 O 1S 0.00771 -0.00866 0.00000 0.04961 0.00000
|
|
2 2S -0.04865 0.02414 0.00000 -0.04679 0.00000
|
|
3 3S -0.07279 -0.01248 0.00000 0.31442 0.00000
|
|
4 4S -0.01848 0.61540 0.00000 1.93267 0.00000
|
|
5 5S -1.09465 -2.55670 0.00000 -24.82775 0.00000
|
|
6 6S 0.14098 -3.42062 0.00000 -9.23946 0.00000
|
|
7 7PX -0.01750 -0.00679 0.00000 -0.03569 0.00000
|
|
8 7PY -0.02609 0.00372 0.00000 0.00466 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00671 0.00000 0.01776
|
|
10 8PX -0.13958 -0.00903 0.00000 -1.75977 0.00000
|
|
11 8PY -0.14478 -0.14574 0.00000 0.42300 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00159 0.00000 0.07809
|
|
13 9PX 0.89707 0.72274 0.00000 11.60552 0.00000
|
|
14 9PY 0.44968 -0.16888 0.00000 -2.81491 0.00000
|
|
15 9PZ 0.00000 0.00000 -0.21336 0.00000 -0.00638
|
|
16 10PX 0.51977 -2.12358 0.00000 11.38046 0.00000
|
|
17 10PY -1.58645 4.40152 0.00000 -1.48483 0.00000
|
|
18 10PZ 0.00000 0.00000 1.95300 0.00000 -0.38767
|
|
19 11PX 0.09845 -0.26439 0.00000 0.84417 0.00000
|
|
20 11PY -0.10057 0.77728 0.00000 -0.06415 0.00000
|
|
21 11PZ 0.00000 0.00000 0.22867 0.00000 -0.05346
|
|
22 12D 0 -0.02379 0.00658 0.00000 0.00034 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00140 0.00000 -0.00443
|
|
24 12D-1 0.00000 0.00000 -0.00477 0.00000 -0.02309
|
|
25 12D+2 -0.00417 0.01178 0.00000 0.00323 0.00000
|
|
26 12D-2 0.00545 0.00204 0.00000 0.00148 0.00000
|
|
27 13D 0 0.26512 -0.07192 0.00000 -0.19373 0.00000
|
|
28 13D+1 0.00000 0.00000 -0.03645 0.00000 0.09236
|
|
29 13D-1 0.00000 0.00000 -0.05620 0.00000 0.30167
|
|
30 13D+2 0.12367 0.03896 0.00000 0.24981 0.00000
|
|
31 13D-2 -0.12500 -0.02673 0.00000 -0.15405 0.00000
|
|
32 14D 0 -0.05965 0.08611 0.00000 2.73673 0.00000
|
|
33 14D+1 0.00000 0.00000 -0.10330 0.00000 0.02448
|
|
34 14D-1 0.00000 0.00000 -0.06190 0.00000 -0.23088
|
|
35 14D+2 -0.36142 0.21875 0.00000 -4.25725 0.00000
|
|
36 14D-2 -0.11463 0.04915 0.00000 2.18695 0.00000
|
|
37 15D 0 -0.03961 0.47780 0.00000 1.41991 0.00000
|
|
38 15D+1 0.00000 0.00000 -0.32027 0.00000 -0.11669
|
|
39 15D-1 0.00000 0.00000 -1.56262 0.00000 0.14677
|
|
40 15D+2 -0.21184 2.21073 0.00000 -1.98481 0.00000
|
|
41 15D-2 0.47399 0.62010 0.00000 1.05016 0.00000
|
|
42 16F 0 0.00000 0.00000 -0.03402 0.00000 -0.02885
|
|
43 16F+1 0.07630 0.02300 0.00000 0.06814 0.00000
|
|
44 16F-1 0.04807 -0.04963 0.00000 0.01544 0.00000
|
|
45 16F+2 0.00000 0.00000 -0.02702 0.00000 -0.00930
|
|
46 16F-2 0.00000 0.00000 0.01303 0.00000 0.07788
|
|
47 16F+3 0.01642 0.01445 0.00000 -0.03082 0.00000
|
|
48 16F-3 -0.02078 -0.01450 0.00000 0.03638 0.00000
|
|
49 17F 0 0.00000 0.00000 0.36245 0.00000 0.27188
|
|
50 17F+1 -0.77503 -0.26567 0.00000 -0.74569 0.00000
|
|
51 17F-1 -0.48555 0.50564 0.00000 -0.11734 0.00000
|
|
52 17F+2 0.00000 0.00000 0.28811 0.00000 0.14139
|
|
53 17F-2 0.00000 0.00000 -0.11959 0.00000 -0.77976
|
|
54 17F+3 -0.12645 -0.13103 0.00000 0.36884 0.00000
|
|
55 17F-3 0.18370 0.15953 0.00000 -0.39927 0.00000
|
|
56 18F 0 0.00000 0.00000 -0.70235 0.00000 0.13633
|
|
57 18F+1 0.52245 0.72907 0.00000 -0.16691 0.00000
|
|
58 18F-1 0.23241 -0.94214 0.00000 0.31643 0.00000
|
|
59 18F+2 0.00000 0.00000 -0.44340 0.00000 -0.11315
|
|
60 18F-2 0.00000 0.00000 0.29956 0.00000 1.07563
|
|
61 18F+3 -0.12842 0.24274 0.00000 0.59465 0.00000
|
|
62 18F-3 -0.05471 -0.58233 0.00000 -1.07370 0.00000
|
|
63 19G 0 0.00364 0.00076 0.00000 -0.07488 0.00000
|
|
64 19G+1 0.00000 0.00000 -0.00734 0.00000 0.00328
|
|
65 19G-1 0.00000 0.00000 -0.02270 0.00000 -0.00347
|
|
66 19G+2 0.03629 0.06501 0.00000 0.05731 0.00000
|
|
67 19G-2 0.01602 -0.01076 0.00000 -0.02810 0.00000
|
|
68 19G+3 0.00000 0.00000 0.01288 0.00000 -0.05818
|
|
69 19G-3 0.00000 0.00000 0.01382 0.00000 0.04079
|
|
70 19G+4 -0.04967 0.02586 0.00000 -0.00815 0.00000
|
|
71 19G-4 0.00471 -0.00137 0.00000 0.01209 0.00000
|
|
72 20G 0 -0.08101 0.00091 0.00000 0.54491 0.00000
|
|
73 20G+1 0.00000 0.00000 0.09543 0.00000 -0.04883
|
|
74 20G-1 0.00000 0.00000 0.18403 0.00000 0.05454
|
|
75 20G+2 -0.34799 -0.69924 0.00000 -0.22486 0.00000
|
|
76 20G-2 -0.18466 0.11298 0.00000 0.09676 0.00000
|
|
77 20G+3 0.00000 0.00000 -0.16929 0.00000 0.71922
|
|
78 20G-3 0.00000 0.00000 -0.21611 0.00000 -0.44394
|
|
79 20G+4 0.57158 -0.26347 0.00000 -0.31455 0.00000
|
|
80 20G-4 -0.02968 0.04635 0.00000 0.31668 0.00000
|
|
81 21H 0 0.00000 0.00000 0.01459 0.00000 -0.00789
|
|
82 21H+1 -0.00383 -0.00849 0.00000 0.01545 0.00000
|
|
83 21H-1 -0.00710 -0.00538 0.00000 0.00642 0.00000
|
|
84 21H+2 0.00000 0.00000 0.01413 0.00000 0.00923
|
|
85 21H-2 0.00000 0.00000 0.00330 0.00000 0.00983
|
|
86 21H+3 0.00919 0.00660 0.00000 -0.00715 0.00000
|
|
87 21H-3 -0.00453 -0.00625 0.00000 0.01982 0.00000
|
|
88 21H+4 0.00000 0.00000 0.01610 0.00000 -0.00556
|
|
89 21H-4 0.00000 0.00000 -0.00022 0.00000 0.02850
|
|
90 21H+5 -0.01360 -0.00542 0.00000 0.01432 0.00000
|
|
91 21H-5 -0.00522 0.00934 0.00000 -0.03278 0.00000
|
|
92 2 H 1S 0.03522 0.01858 0.00000 0.08916 0.00000
|
|
93 2S -0.77462 -0.39308 0.00000 -2.74989 0.00000
|
|
94 3S 1.85391 -1.19739 0.00000 26.30712 0.00000
|
|
95 4S 1.17091 -0.06250 0.00000 7.03762 0.00000
|
|
96 5S -0.06198 -0.20181 0.00000 0.09688 0.00000
|
|
97 6PX -0.00442 0.03109 0.00000 -0.05736 0.00000
|
|
98 6PY -0.04771 0.01848 0.00000 0.03029 0.00000
|
|
99 6PZ 0.00000 0.00000 -0.01103 0.00000 -0.06925
|
|
100 7PX -0.16037 -0.34149 0.00000 -0.65689 0.00000
|
|
101 7PY 0.33917 -0.16018 0.00000 -0.01422 0.00000
|
|
102 7PZ 0.00000 0.00000 0.11312 0.00000 0.52852
|
|
103 8PX 1.15345 0.41821 0.00000 15.91230 0.00000
|
|
104 8PY -0.21436 0.40146 0.00000 -2.83567 0.00000
|
|
105 8PZ 0.00000 0.00000 -0.41650 0.00000 0.02371
|
|
106 9PX 0.78025 0.11411 0.00000 5.57784 0.00000
|
|
107 9PY -0.15269 0.11095 0.00000 -1.15276 0.00000
|
|
108 9PZ 0.00000 0.00000 -0.13151 0.00000 0.05031
|
|
109 10D 0 0.05532 -0.01609 0.00000 0.10719 0.00000
|
|
110 10D+1 0.00000 0.00000 0.00262 0.00000 -0.00700
|
|
111 10D-1 0.00000 0.00000 -0.03056 0.00000 0.01266
|
|
112 10D+2 -0.01391 -0.03104 0.00000 -0.25251 0.00000
|
|
113 10D-2 0.04454 0.00435 0.00000 0.09735 0.00000
|
|
114 11D 0 -0.26997 0.21906 0.00000 -1.60303 0.00000
|
|
115 11D+1 0.00000 0.00000 -0.04042 0.00000 0.25472
|
|
116 11D-1 0.00000 0.00000 0.25045 0.00000 -0.03306
|
|
117 11D+2 0.07428 0.17254 0.00000 3.26272 0.00000
|
|
118 11D-2 -0.11175 -0.03660 0.00000 -1.27514 0.00000
|
|
119 12D 0 -0.09471 -0.04751 0.00000 -1.87072 0.00000
|
|
120 12D+1 0.00000 0.00000 -0.15625 0.00000 -0.07102
|
|
121 12D-1 0.00000 0.00000 0.19468 0.00000 0.27973
|
|
122 12D+2 0.25023 0.61695 0.00000 3.57821 0.00000
|
|
123 12D-2 -0.26366 -0.11066 0.00000 -1.42795 0.00000
|
|
124 13F 0 0.00000 0.00000 -0.00411 0.00000 -0.06186
|
|
125 13F+1 0.01853 0.00496 0.00000 -0.12587 0.00000
|
|
126 13F-1 -0.02672 0.01147 0.00000 0.03272 0.00000
|
|
127 13F+2 0.00000 0.00000 -0.01148 0.00000 0.05237
|
|
128 13F-2 0.00000 0.00000 -0.01203 0.00000 0.01114
|
|
129 13F+3 0.08175 -0.00073 0.00000 0.12466 0.00000
|
|
130 13F-3 0.03522 -0.01294 0.00000 -0.09489 0.00000
|
|
131 14F 0 0.00000 0.00000 0.04777 0.00000 0.20306
|
|
132 14F+1 -0.06766 0.15116 0.00000 -0.54879 0.00000
|
|
133 14F-1 0.06144 -0.01829 0.00000 0.07542 0.00000
|
|
134 14F+2 0.00000 0.00000 0.04233 0.00000 -0.00263
|
|
135 14F-2 0.00000 0.00000 0.25708 0.00000 0.13437
|
|
136 14F+3 -0.30093 0.29915 0.00000 1.18836 0.00000
|
|
137 14F-3 -0.21740 -0.19638 0.00000 -0.77523 0.00000
|
|
138 15G 0 -0.00861 -0.02462 0.00000 0.02971 0.00000
|
|
139 15G+1 0.00000 0.00000 0.00347 0.00000 -0.03483
|
|
140 15G-1 0.00000 0.00000 -0.01477 0.00000 -0.00643
|
|
141 15G+2 -0.00567 0.01318 0.00000 -0.05093 0.00000
|
|
142 15G-2 -0.01262 0.00161 0.00000 0.01950 0.00000
|
|
143 15G+3 0.00000 0.00000 0.00545 0.00000 0.01681
|
|
144 15G-3 0.00000 0.00000 0.00664 0.00000 0.01019
|
|
145 15G+4 0.02662 0.01793 0.00000 0.08819 0.00000
|
|
146 15G-4 -0.00380 -0.01613 0.00000 -0.09630 0.00000
|
|
147 3 Cl 1S -0.04432 0.06335 0.00000 0.03133 0.00000
|
|
148 2S 0.00514 -0.00356 0.00000 -0.00504 0.00000
|
|
149 3S -0.58813 0.86680 0.00000 0.42451 0.00000
|
|
150 4S -1.44640 2.36523 0.00000 1.09630 0.00000
|
|
151 5S 1.94535 -4.54385 0.00000 -1.79369 0.00000
|
|
152 6S -1.38890 4.77488 0.00000 1.54798 0.00000
|
|
153 7S -0.70630 2.77507 0.00000 0.68783 0.00000
|
|
154 8PX 0.00088 0.00236 0.00000 0.00083 0.00000
|
|
155 8PY 0.00599 0.00676 0.00000 -0.00354 0.00000
|
|
156 8PZ 0.00000 0.00000 0.00122 0.00000 0.00063
|
|
157 9PX -0.00271 -0.00903 0.00000 -0.00587 0.00000
|
|
158 9PY -0.01856 -0.05143 0.00000 0.00462 0.00000
|
|
159 9PZ 0.00000 0.00000 -0.00845 0.00000 -0.00043
|
|
160 10PX -0.01058 -0.04955 0.00000 -0.05717 0.00000
|
|
161 10PY -0.11631 -0.38048 0.00000 -0.00683 0.00000
|
|
162 10PZ 0.00000 0.00000 -0.08789 0.00000 0.01095
|
|
163 11PX -0.03788 -0.03969 0.00000 0.22009 0.00000
|
|
164 11PY 0.42281 0.03808 0.00000 -0.24036 0.00000
|
|
165 11PZ 0.00000 0.00000 0.48429 0.00000 -0.09759
|
|
166 12PX 0.22738 0.54240 0.00000 -0.40030 0.00000
|
|
167 12PY -1.47570 5.04250 0.00000 1.53771 0.00000
|
|
168 12PZ 0.00000 0.00000 -1.37603 0.00000 0.23162
|
|
169 13PX -0.01855 -0.01520 0.00000 -0.00886 0.00000
|
|
170 13PY -0.14235 0.47072 0.00000 0.10893 0.00000
|
|
171 13PZ 0.00000 0.00000 -0.05637 0.00000 0.02479
|
|
172 14D 0 0.44004 -1.51697 0.00000 -0.34591 0.00000
|
|
173 14D+1 0.00000 0.00000 0.03628 0.00000 0.15798
|
|
174 14D-1 0.00000 0.00000 -1.51417 0.00000 0.28169
|
|
175 14D+2 0.78886 -2.36095 0.00000 -0.79723 0.00000
|
|
176 14D-2 0.18550 0.52024 0.00000 -0.48449 0.00000
|
|
177 15D 0 -0.01948 -0.36069 0.00000 -0.08690 0.00000
|
|
178 15D+1 0.00000 0.00000 0.01024 0.00000 0.04338
|
|
179 15D-1 0.00000 0.00000 0.05623 0.00000 -0.02098
|
|
180 15D+2 -0.04670 -0.73528 0.00000 -0.15037 0.00000
|
|
181 15D-2 0.04174 0.14220 0.00000 0.08200 0.00000
|
|
182 16D 0 -0.00854 0.13338 0.00000 0.02710 0.00000
|
|
183 16D+1 0.00000 0.00000 -0.00399 0.00000 -0.01338
|
|
184 16D-1 0.00000 0.00000 0.02506 0.00000 -0.00396
|
|
185 16D+2 -0.01313 0.25164 0.00000 0.05310 0.00000
|
|
186 16D-2 -0.01628 -0.05265 0.00000 -0.00731 0.00000
|
|
187 17D 0 0.02558 0.00837 0.00000 -0.01945 0.00000
|
|
188 17D+1 0.00000 0.00000 -0.00394 0.00000 -0.03727
|
|
189 17D-1 0.00000 0.00000 0.02593 0.00000 -0.01883
|
|
190 17D+2 0.03395 0.01433 0.00000 -0.00862 0.00000
|
|
191 17D-2 -0.01212 -0.02732 0.00000 0.01532 0.00000
|
|
192 18F 0 0.00000 0.00000 0.77681 0.00000 -0.14721
|
|
193 18F+1 -0.02761 -0.06137 0.00000 0.13149 0.00000
|
|
194 18F-1 0.34660 -0.96251 0.00000 -0.21119 0.00000
|
|
195 18F+2 0.00000 0.00000 1.03320 0.00000 -0.12297
|
|
196 18F-2 0.00000 0.00000 0.05335 0.00000 0.18227
|
|
197 18F+3 -0.12923 -0.40935 0.00000 0.43597 0.00000
|
|
198 18F-3 0.44850 -0.89714 0.00000 -0.36924 0.00000
|
|
199 19F 0 0.00000 0.00000 -0.06582 0.00000 -0.03916
|
|
200 19F+1 -0.04869 -0.06194 0.00000 -0.04645 0.00000
|
|
201 19F-1 -0.28093 -0.18900 0.00000 0.10511 0.00000
|
|
202 19F+2 0.00000 0.00000 -0.15308 0.00000 -0.12360
|
|
203 19F-2 0.00000 0.00000 0.01627 0.00000 0.29128
|
|
204 19F+3 0.02973 -0.06546 0.00000 -0.03221 0.00000
|
|
205 19F-3 -0.19763 -0.32438 0.00000 -0.13234 0.00000
|
|
206 20F 0 0.00000 0.00000 0.00029 0.00000 0.04656
|
|
207 20F+1 0.03750 0.03086 0.00000 0.01512 0.00000
|
|
208 20F-1 0.22447 0.03998 0.00000 -0.13613 0.00000
|
|
209 20F+2 0.00000 0.00000 0.04959 0.00000 0.10332
|
|
210 20F-2 0.00000 0.00000 -0.01134 0.00000 -0.23337
|
|
211 20F+3 -0.03106 0.02605 0.00000 -0.04107 0.00000
|
|
212 20F-3 0.13634 0.02955 0.00000 0.04066 0.00000
|
|
213 21G 0 -0.00200 0.63574 0.00000 -0.02953 0.00000
|
|
214 21G+1 0.00000 0.00000 -0.00558 0.00000 -0.16727
|
|
215 21G-1 0.00000 0.00000 0.99132 0.00000 -0.22705
|
|
216 21G+2 -0.13428 0.72595 0.00000 -0.00984 0.00000
|
|
217 21G-2 -0.11144 -0.07677 0.00000 0.17901 0.00000
|
|
218 21G+3 0.00000 0.00000 -0.09067 0.00000 -0.54506
|
|
219 21G-3 0.00000 0.00000 0.84737 0.00000 -0.11587
|
|
220 21G+4 -0.34969 0.37073 0.00000 0.34545 0.00000
|
|
221 21G-4 -0.00448 -0.43406 0.00000 0.46324 0.00000
|
|
222 22G 0 0.01759 -0.53596 0.00000 -0.00646 0.00000
|
|
223 22G+1 0.00000 0.00000 -0.00943 0.00000 0.09119
|
|
224 22G-1 0.00000 0.00000 -0.94699 0.00000 0.14987
|
|
225 22G+2 0.19299 -0.52812 0.00000 0.00892 0.00000
|
|
226 22G-2 0.11809 0.02252 0.00000 -0.17354 0.00000
|
|
227 22G+3 0.00000 0.00000 0.07890 0.00000 0.37108
|
|
228 22G-3 0.00000 0.00000 -0.82334 0.00000 0.02021
|
|
229 22G+4 0.36529 -0.01881 0.00000 -0.22529 0.00000
|
|
230 22G-4 0.00079 0.39772 0.00000 -0.40131 0.00000
|
|
231 23H 0 0.00000 0.00000 -0.20489 0.00000 0.12678
|
|
232 23H+1 0.03004 -0.00332 0.00000 -0.03275 0.00000
|
|
233 23H-1 0.20612 0.41719 0.00000 -0.19263 0.00000
|
|
234 23H+2 0.00000 0.00000 -0.26087 0.00000 0.16654
|
|
235 23H-2 0.00000 0.00000 0.00222 0.00000 -0.24041
|
|
236 23H+3 0.05508 0.02289 0.00000 -0.09395 0.00000
|
|
237 23H-3 0.08433 0.31231 0.00000 -0.08047 0.00000
|
|
238 23H+4 0.00000 0.00000 -0.15666 0.00000 0.14616
|
|
239 23H-4 0.00000 0.00000 -0.03165 0.00000 -0.48189
|
|
240 23H+5 -0.16740 0.09776 0.00000 -0.29185 0.00000
|
|
241 23H-5 -0.21396 0.15285 0.00000 0.20965 0.00000
|
|
156 157 158 159 160
|
|
V V V V V
|
|
Eigenvalues -- 7.68285 7.68292 7.84870 7.94613 8.06029
|
|
1 1 O 1S 0.00235 0.00000 0.01067 0.00000 0.00094
|
|
2 2S -0.03343 0.00000 -0.02012 0.00000 -0.00133
|
|
3 3S -0.12235 0.00000 0.05684 0.00000 0.00446
|
|
4 4S 0.22615 0.00000 1.01413 0.00000 0.05509
|
|
5 5S 0.37298 0.00000 -9.83042 0.00000 0.07573
|
|
6 6S -0.86261 0.00000 -3.78134 0.00000 -0.84042
|
|
7 7PX -0.00117 0.00000 -0.00189 0.00000 0.00140
|
|
8 7PY 0.00745 0.00000 -0.05224 0.00000 0.00889
|
|
9 7PZ 0.00000 0.03312 0.00000 0.00978 0.00000
|
|
10 8PX -0.09618 0.00000 -0.49881 0.00000 -0.23261
|
|
11 8PY 0.02552 0.00000 -0.17967 0.00000 0.25622
|
|
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61 18F+3 1.04624 0.00000 0.27573 0.00000 1.45571
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66 19G+2 -0.01786 0.00000 0.05503 0.00000 0.00375
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67 19G-2 0.02537 0.00000 -0.02622 0.00000 0.00287
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69 19G-3 0.00000 0.03638 0.00000 -0.06633 0.00000
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70 19G+4 0.01344 0.00000 -0.00189 0.00000 0.03432
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71 19G-4 0.00981 0.00000 0.01643 0.00000 0.04443
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72 20G 0 0.12148 0.00000 0.07923 0.00000 -0.17640
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75 20G+2 0.20704 0.00000 -0.47415 0.00000 -0.01245
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76 20G-2 -0.25263 0.00000 0.29436 0.00000 -0.06485
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93 2S 0.58114 0.00000 -1.78461 0.00000 0.24384
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94 3S -1.50550 0.00000 12.02209 0.00000 1.42558
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95 4S 1.62393 0.00000 3.94290 0.00000 0.50232
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96 5S -0.16727 0.00000 0.02406 0.00000 0.09199
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100 7PX 0.23989 0.00000 -0.67098 0.00000 0.45121
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101 7PY 0.12169 0.00000 0.77231 0.00000 -0.44106
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102 7PZ 0.00000 -0.03010 0.00000 0.20481 0.00000
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103 8PX -0.56308 0.00000 6.57507 0.00000 0.13480
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104 8PY 0.47039 0.00000 -3.60008 0.00000 -0.72014
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105 8PZ 0.00000 0.32638 0.00000 -0.39378 0.00000
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106 9PX 0.38055 0.00000 2.45133 0.00000 0.32369
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107 9PY -0.85682 0.00000 -1.35465 0.00000 -0.38036
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108 9PZ 0.00000 0.02655 0.00000 -0.24008 0.00000
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109 10D 0 -0.02767 0.00000 0.01886 0.00000 0.03048
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110 10D+1 0.00000 -0.02024 0.00000 -0.06104 0.00000
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111 10D-1 0.00000 -0.04744 0.00000 0.05999 0.00000
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112 10D+2 -0.03301 0.00000 -0.11944 0.00000 -0.04491
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113 10D-2 -0.05333 0.00000 0.05497 0.00000 -0.05189
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114 11D 0 0.25457 0.00000 -0.46987 0.00000 -0.14912
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115 11D+1 0.00000 0.21071 0.00000 0.27412 0.00000
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116 11D-1 0.00000 0.35198 0.00000 -0.44372 0.00000
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117 11D+2 0.33552 0.00000 1.17591 0.00000 0.21269
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118 11D-2 0.26975 0.00000 -0.84199 0.00000 -0.02190
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119 12D 0 -0.30878 0.00000 -0.98323 0.00000 0.10737
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120 12D+1 0.00000 0.14021 0.00000 -0.37785 0.00000
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121 12D-1 0.00000 0.11942 0.00000 -0.04508 0.00000
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122 12D+2 -0.66416 0.00000 0.71980 0.00000 -0.03953
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123 12D-2 -0.26055 0.00000 -1.61062 0.00000 -0.30144
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124 13F 0 0.00000 0.00998 0.00000 0.05479 0.00000
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125 13F+1 0.03148 0.00000 -0.08195 0.00000 0.01839
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126 13F-1 0.00931 0.00000 0.01674 0.00000 0.05464
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127 13F+2 0.00000 -0.00405 0.00000 -0.04877 0.00000
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128 13F-2 0.00000 -0.05489 0.00000 0.03892 0.00000
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129 13F+3 -0.02238 0.00000 -0.00837 0.00000 -0.06821
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130 13F-3 -0.01553 0.00000 -0.04628 0.00000 -0.15320
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131 14F 0 0.00000 -0.00423 0.00000 -0.08107 0.00000
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132 14F+1 -0.06446 0.00000 -0.04123 0.00000 -0.01766
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133 14F-1 0.14007 0.00000 0.13024 0.00000 -0.15355
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134 14F+2 0.00000 0.27933 0.00000 -0.02791 0.00000
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135 14F-2 0.00000 0.42086 0.00000 -0.44187 0.00000
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136 14F+3 -0.09959 0.00000 0.20203 0.00000 0.27913
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137 14F-3 0.11854 0.00000 -0.51940 0.00000 0.23793
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138 15G 0 -0.01788 0.00000 0.01608 0.00000 -0.00065
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139 15G+1 0.00000 0.00519 0.00000 0.02350 0.00000
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140 15G-1 0.00000 0.00201 0.00000 0.02026 0.00000
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141 15G+2 0.00294 0.00000 -0.03224 0.00000 0.00947
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142 15G-2 -0.01215 0.00000 0.01622 0.00000 0.03763
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143 15G+3 0.00000 0.01955 0.00000 -0.01861 0.00000
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144 15G-3 0.00000 -0.00896 0.00000 -0.01859 0.00000
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145 15G+4 -0.00957 0.00000 -0.00859 0.00000 -0.01896
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146 15G-4 -0.01490 0.00000 -0.04812 0.00000 -0.03463
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147 3 Cl 1S -0.02467 0.00000 -0.06255 0.00000 -0.03663
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148 2S 0.00191 0.00000 0.01383 0.00000 0.00160
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149 3S -0.33410 0.00000 -0.84342 0.00000 -0.51116
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150 4S -0.81885 0.00000 -1.98719 0.00000 -1.29807
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151 5S 0.86606 0.00000 1.96420 0.00000 1.48892
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152 6S -0.12580 0.00000 -0.47015 0.00000 -0.37780
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153 7S -0.15854 0.00000 -0.92894 0.00000 -0.55959
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154 8PX -0.00152 0.00000 -0.00728 0.00000 0.00593
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155 8PY 0.00302 0.00000 0.02241 0.00000 0.00341
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156 8PZ 0.00000 -0.00046 0.00000 -0.01130 0.00000
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157 9PX 0.01237 0.00000 0.03021 0.00000 -0.02542
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158 9PY -0.01667 0.00000 -0.09204 0.00000 -0.02826
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159 9PZ 0.00000 0.00655 0.00000 0.04054 0.00000
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160 10PX 0.14012 0.00000 0.21057 0.00000 -0.16786
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161 10PY -0.14293 0.00000 -0.63963 0.00000 -0.27450
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162 10PZ 0.00000 0.05912 0.00000 0.23519 0.00000
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163 11PX -0.78896 0.00000 -0.37455 0.00000 0.13002
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164 11PY 0.41787 0.00000 1.30963 0.00000 0.88426
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165 11PZ 0.00000 -0.11060 0.00000 -0.03108 0.00000
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166 12PX 2.16284 0.00000 -0.02758 0.00000 0.53153
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167 12PY -0.26675 0.00000 -1.42187 0.00000 -1.05204
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168 12PZ 0.00000 -0.08818 0.00000 -1.26425 0.00000
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169 13PX 0.10463 0.00000 0.04504 0.00000 0.02656
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170 13PY -0.03536 0.00000 -0.18977 0.00000 -0.11024
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171 13PZ 0.00000 -0.00652 0.00000 -0.02784 0.00000
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172 14D 0 0.29929 0.00000 0.54696 0.00000 0.35569
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173 14D+1 0.00000 -0.06961 0.00000 -0.01415 0.00000
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174 14D-1 0.00000 -0.04790 0.00000 -1.28009 0.00000
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175 14D+2 -0.11237 0.00000 0.75467 0.00000 0.77300
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176 14D-2 2.29146 0.00000 0.06126 0.00000 0.54492
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177 15D 0 -0.10620 0.00000 -0.36996 0.00000 -0.18398
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178 15D+1 0.00000 0.02036 0.00000 0.00637 0.00000
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179 15D-1 0.00000 -0.14453 0.00000 -0.50608 0.00000
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180 15D+2 -0.06008 0.00000 -0.42314 0.00000 -0.26693
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181 15D-2 -0.07240 0.00000 -0.38003 0.00000 0.37090
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182 16D 0 0.01703 0.00000 0.08589 0.00000 0.04386
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183 16D+1 0.00000 -0.00392 0.00000 0.00303 0.00000
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184 16D-1 0.00000 0.05173 0.00000 0.15466 0.00000
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185 16D+2 0.01187 0.00000 0.10839 0.00000 0.07119
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186 16D-2 -0.03498 0.00000 0.09374 0.00000 -0.12567
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187 17D 0 -0.01360 0.00000 0.05998 0.00000 -0.01172
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188 17D+1 0.00000 0.00380 0.00000 -0.00971 0.00000
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189 17D-1 0.00000 -0.02759 0.00000 0.14242 0.00000
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190 17D+2 0.00081 0.00000 0.04584 0.00000 -0.06109
|
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191 17D-2 -0.06484 0.00000 0.04050 0.00000 -0.04594
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192 18F 0 0.00000 0.02318 0.00000 0.49820 0.00000
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193 18F+1 -0.46104 0.00000 -0.08622 0.00000 -0.11304
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194 18F-1 0.21982 0.00000 0.42268 0.00000 0.23745
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195 18F+2 0.00000 0.04337 0.00000 0.62513 0.00000
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196 18F-2 0.00000 -0.11042 0.00000 -0.03505 0.00000
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197 18F+3 -1.61032 0.00000 -0.06321 0.00000 -0.30795
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198 18F-3 -0.33614 0.00000 0.36937 0.00000 0.50523
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199 19F 0 0.00000 -0.06660 0.00000 0.43769 0.00000
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200 19F+1 -0.01398 0.00000 0.09315 0.00000 -0.05598
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201 19F-1 0.06008 0.00000 -0.48224 0.00000 -0.07259
|
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202 19F+2 0.00000 -0.11731 0.00000 0.58456 0.00000
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203 19F-2 0.00000 0.01031 0.00000 0.06384 0.00000
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204 19F+3 -0.05481 0.00000 0.20851 0.00000 -0.40072
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205 19F-3 0.01970 0.00000 -0.27670 0.00000 0.02473
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206 20F 0 0.00000 0.11025 0.00000 -0.19767 0.00000
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207 20F+1 0.03756 0.00000 -0.01890 0.00000 -0.00250
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208 20F-1 -0.09118 0.00000 0.21453 0.00000 -0.02444
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209 20F+2 0.00000 0.16416 0.00000 -0.26726 0.00000
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210 20F-2 0.00000 0.01651 0.00000 -0.05149 0.00000
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211 20F+3 0.10739 0.00000 -0.01653 0.00000 0.10293
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212 20F-3 0.02329 0.00000 0.10201 0.00000 -0.11912
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213 21G 0 -0.25595 0.00000 -0.09786 0.00000 -0.05874
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214 21G+1 0.00000 0.08834 0.00000 -0.01034 0.00000
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215 21G-1 0.00000 -0.18874 0.00000 0.48436 0.00000
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216 21G+2 -0.16764 0.00000 -0.09240 0.00000 -0.14783
|
|
217 21G-2 -0.56629 0.00000 -0.17593 0.00000 -0.07526
|
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218 21G+3 0.00000 0.18041 0.00000 -0.02761 0.00000
|
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219 21G-3 0.00000 -0.17783 0.00000 0.40388 0.00000
|
|
220 21G+4 0.52738 0.00000 -0.15920 0.00000 -0.49399
|
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221 21G-4 -1.21948 0.00000 -0.14886 0.00000 -0.15711
|
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222 22G 0 0.20208 0.00000 0.21912 0.00000 0.07153
|
|
223 22G+1 0.00000 -0.08589 0.00000 0.00765 0.00000
|
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224 22G-1 0.00000 0.20135 0.00000 0.04402 0.00000
|
|
225 22G+2 0.12296 0.00000 0.24075 0.00000 0.13847
|
|
226 22G-2 0.42863 0.00000 0.22416 0.00000 -0.06697
|
|
227 22G+3 0.00000 -0.16152 0.00000 0.02207 0.00000
|
|
228 22G-3 0.00000 0.17251 0.00000 0.06804 0.00000
|
|
229 22G+4 -0.45098 0.00000 0.23002 0.00000 0.37552
|
|
230 22G-4 0.87217 0.00000 0.25981 0.00000 -0.25819
|
|
231 23H 0 0.00000 0.17522 0.00000 -0.17830 0.00000
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232 23H+1 0.08184 0.00000 0.03844 0.00000 0.00483
|
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233 23H-1 -0.20446 0.00000 0.12295 0.00000 0.00020
|
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234 23H+2 0.00000 0.25465 0.00000 -0.24708 0.00000
|
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235 23H-2 0.00000 0.08616 0.00000 -0.03877 0.00000
|
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236 23H+3 0.21634 0.00000 0.09809 0.00000 0.02799
|
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237 23H-3 -0.05635 0.00000 0.15913 0.00000 -0.02937
|
|
238 23H+4 0.00000 0.28028 0.00000 -0.23010 0.00000
|
|
239 23H-4 0.00000 0.11201 0.00000 -0.05861 0.00000
|
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240 23H+5 0.31310 0.00000 0.10568 0.00000 0.13267
|
|
241 23H-5 0.31642 0.00000 0.08108 0.00000 -0.14015
|
|
161 162 163 164 165
|
|
V V V V V
|
|
Eigenvalues -- 8.17022 8.28639 8.35173 8.65968 8.75691
|
|
1 1 O 1S 0.00000 0.04550 -0.01789 -0.02536 0.01943
|
|
2 2S 0.00000 -0.10468 0.21131 0.16175 0.01506
|
|
3 3S 0.00000 0.09488 0.66904 0.35871 0.33086
|
|
4 4S 0.00000 0.76939 -1.46791 0.22437 -0.82121
|
|
5 5S 0.00000 -15.31416 2.69347 -2.17327 -4.08210
|
|
6 6S 0.00000 -5.67026 1.28367 -0.57019 -3.11406
|
|
7 7PX 0.00000 -0.00083 -0.02325 0.00459 0.01492
|
|
8 7PY 0.00000 0.04104 0.04012 -0.10730 0.05460
|
|
9 7PZ 0.02165 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 -0.88698 0.13340 0.10844 -0.43319
|
|
11 8PY 0.00000 0.31727 0.47013 -0.66647 0.58380
|
|
12 8PZ 0.08114 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 7.24536 -0.60940 -0.11959 3.90170
|
|
14 9PY 0.00000 -1.83974 -1.34469 2.11522 -2.58151
|
|
15 9PZ -0.22809 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 6.28114 1.03316 1.23047 1.07949
|
|
17 10PY 0.00000 1.21645 -2.69887 -1.14192 0.97985
|
|
18 10PZ 0.00237 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.53930 0.06571 0.06515 0.29057
|
|
20 11PY 0.00000 -0.02648 -0.24354 -0.29028 0.36746
|
|
21 11PZ -0.16712 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.02840 0.04524 0.05863 -0.05025
|
|
23 12D+1 -0.06792 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 -0.01676 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.02351 -0.03661 0.00759 -0.01235
|
|
26 12D-2 0.00000 -0.02500 0.00354 -0.00030 0.04695
|
|
27 13D 0 0.00000 -0.57392 -0.75919 -0.82655 0.54718
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28 13D+1 0.99335 0.00000 0.00000 0.00000 0.00000
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29 13D-1 0.19267 0.00000 0.00000 0.00000 0.00000
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30 13D+2 0.00000 -0.09828 0.41701 0.03527 0.07517
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31 13D-2 0.00000 0.24050 0.00671 -0.15037 -0.76294
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32 14D 0 0.00000 2.25052 0.31304 0.86388 -0.10821
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33 14D+1 -0.61530 0.00000 0.00000 0.00000 0.00000
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34 14D-1 -0.39876 0.00000 0.00000 0.00000 0.00000
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35 14D+2 0.00000 -2.49623 -0.35370 0.22579 -1.96541
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36 14D-2 0.00000 0.81319 0.31874 -0.70385 1.25062
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38 15D+1 -0.35067 0.00000 0.00000 0.00000 0.00000
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39 15D-1 1.04933 0.00000 0.00000 0.00000 0.00000
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40 15D+2 0.00000 -1.22013 0.01726 -1.51846 1.09408
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41 15D-2 0.00000 -0.69771 0.09947 0.73206 0.47179
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42 16F 0 -0.01888 0.00000 0.00000 0.00000 0.00000
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43 16F+1 0.00000 0.03348 -0.02330 -0.01783 0.01479
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44 16F-1 0.00000 -0.03025 -0.04092 0.05127 -0.04654
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45 16F+2 0.07950 0.00000 0.00000 0.00000 0.00000
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46 16F-2 -0.03700 0.00000 0.00000 0.00000 0.00000
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47 16F+3 0.00000 -0.04846 0.04230 0.02948 -0.02554
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48 16F-3 0.00000 0.05117 -0.03942 -0.03765 -0.04854
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49 17F 0 0.29899 0.00000 0.00000 0.00000 0.00000
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50 17F+1 0.00000 -0.40963 0.26089 0.24108 -0.18918
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51 17F-1 0.00000 0.38976 0.40469 -0.58892 0.49801
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52 17F+2 -0.91121 0.00000 0.00000 0.00000 0.00000
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53 17F-2 0.40649 0.00000 0.00000 0.00000 0.00000
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54 17F+3 0.00000 0.64212 -0.53384 -0.27226 0.45471
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55 17F-3 0.00000 -0.61325 0.41902 0.33386 0.59059
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56 18F 0 0.05596 0.00000 0.00000 0.00000 0.00000
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57 18F+1 0.00000 -0.46293 -0.20829 -0.06764 0.18345
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58 18F-1 0.00000 -0.20575 -0.17212 0.22261 -0.62456
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59 18F+2 1.16778 0.00000 0.00000 0.00000 0.00000
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60 18F-2 -0.09125 0.00000 0.00000 0.00000 0.00000
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61 18F+3 0.00000 -0.15175 -0.46250 1.32639 0.36874
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62 18F-3 0.00000 1.06300 -0.74471 0.57805 -0.79801
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63 19G 0 0.00000 -0.00722 0.00872 0.00385 -0.01104
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64 19G+1 -0.00088 0.00000 0.00000 0.00000 0.00000
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65 19G-1 0.01483 0.00000 0.00000 0.00000 0.00000
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66 19G+2 0.00000 0.01600 0.00966 0.00051 0.02127
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67 19G-2 0.00000 -0.01151 -0.00108 0.00151 -0.00057
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68 19G+3 0.01081 0.00000 0.00000 0.00000 0.00000
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69 19G-3 0.03733 0.00000 0.00000 0.00000 0.00000
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70 19G+4 0.00000 -0.08276 -0.01780 0.02675 -0.00135
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71 19G-4 0.00000 0.07335 -0.03219 0.06022 0.03872
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72 20G 0 0.00000 -0.16813 -0.11224 0.00038 0.00221
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73 20G+1 0.02366 0.00000 0.00000 0.00000 0.00000
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74 20G-1 -0.20731 0.00000 0.00000 0.00000 0.00000
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75 20G+2 0.00000 0.09337 -0.19615 0.02817 -0.23153
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76 20G-2 0.00000 0.04171 -0.00646 0.01750 -0.04082
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77 20G+3 -0.14993 0.00000 0.00000 0.00000 0.00000
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78 20G-3 -0.48268 0.00000 0.00000 0.00000 0.00000
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79 20G+4 0.00000 0.77868 0.27607 -0.38943 -0.23054
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80 20G-4 0.00000 -0.61058 0.43641 -0.99552 -0.42046
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81 21H 0 0.01916 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 0.00332 -0.00538 0.00219 0.00801
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83 21H-1 0.00000 -0.00137 -0.01153 -0.00259 -0.00775
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84 21H+2 -0.00026 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00932 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 -0.00898 -0.00321 0.01496 0.01062
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87 21H-3 0.00000 0.00635 -0.00448 -0.01327 0.00200
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88 21H+4 0.01874 0.00000 0.00000 0.00000 0.00000
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89 21H-4 -0.00832 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.01168 -0.01691 0.04116 0.01637
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91 21H-5 0.00000 0.00846 -0.01798 0.01045 -0.01457
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92 2 H 1S 0.00000 0.12240 -0.11962 -0.07412 0.04968
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93 2S 0.00000 -2.94321 -0.04295 -0.37347 -1.21073
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94 3S 0.00000 16.17797 0.17075 2.30542 6.49981
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95 4S 0.00000 4.49486 1.29337 1.19337 2.42964
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96 5S 0.00000 0.11544 -0.01312 -0.01103 0.02110
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97 6PX 0.00000 -0.03658 0.08167 0.11918 0.00149
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98 6PY 0.00000 -0.04361 -0.05356 0.04393 0.01892
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99 6PZ -0.01762 0.00000 0.00000 0.00000 0.00000
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100 7PX 0.00000 -0.56890 -0.59353 -0.98251 -0.36880
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101 7PY 0.00000 0.72818 0.40220 -0.39458 -0.03826
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102 7PZ 0.35974 0.00000 0.00000 0.00000 0.00000
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103 8PX 0.00000 9.78555 0.61248 0.87752 4.72723
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|
104 8PY 0.00000 -3.90174 0.81478 -1.20600 -1.01948
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105 8PZ -0.73108 0.00000 0.00000 0.00000 0.00000
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|
106 9PX 0.00000 3.41893 0.60159 0.65605 1.62648
|
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107 9PY 0.00000 -1.57890 -0.19776 -0.19093 -0.79512
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108 9PZ -0.28567 0.00000 0.00000 0.00000 0.00000
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109 10D 0 0.00000 0.15783 -0.05890 -0.01751 0.03921
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110 10D+1 -0.13078 0.00000 0.00000 0.00000 0.00000
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111 10D-1 0.00090 0.00000 0.00000 0.00000 0.00000
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112 10D+2 0.00000 -0.18212 0.05781 0.11029 -0.06125
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113 10D-2 0.00000 0.06255 -0.10711 0.08626 0.11156
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114 11D 0 0.00000 -1.65323 0.22106 0.09299 -0.48638
|
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115 11D+1 0.65915 0.00000 0.00000 0.00000 0.00000
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116 11D-1 0.09387 0.00000 0.00000 0.00000 0.00000
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117 11D+2 0.00000 1.80544 -0.07580 -0.77973 0.96215
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118 11D-2 0.00000 -0.82976 0.80033 -0.81941 -0.77080
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119 12D 0 0.00000 -1.75799 -0.29474 -0.09126 -0.91667
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120 12D+1 -0.56870 0.00000 0.00000 0.00000 0.00000
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121 12D-1 0.19516 0.00000 0.00000 0.00000 0.00000
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122 12D+2 0.00000 1.53534 0.27359 0.29752 1.02051
|
|
123 12D-2 0.00000 -1.86690 0.05834 -0.33498 -0.54795
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124 13F 0 0.07664 0.00000 0.00000 0.00000 0.00000
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125 13F+1 0.00000 -0.05570 -0.00366 0.01046 -0.02249
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|
126 13F-1 0.00000 0.00715 -0.00578 0.02359 0.00710
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127 13F+2 -0.10530 0.00000 0.00000 0.00000 0.00000
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128 13F-2 0.03247 0.00000 0.00000 0.00000 0.00000
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129 13F+3 0.00000 0.08378 0.02258 -0.01611 0.05654
|
|
130 13F-3 0.00000 -0.07406 -0.00409 -0.02119 0.03602
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|
131 14F 0 -0.19952 0.00000 0.00000 0.00000 0.00000
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|
132 14F+1 0.00000 -0.96300 -0.05985 -0.03946 -0.28874
|
|
133 14F-1 0.00000 0.28446 0.02267 0.01349 0.13274
|
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134 14F+2 0.32036 0.00000 0.00000 0.00000 0.00000
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135 14F-2 0.13075 0.00000 0.00000 0.00000 0.00000
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136 14F+3 0.00000 0.15084 0.05722 -0.23379 0.31700
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|
137 14F-3 0.00000 -0.30265 0.24433 -0.23682 -0.40193
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138 15G 0 0.00000 0.05907 -0.01483 -0.00139 0.00612
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|
139 15G+1 0.00668 0.00000 0.00000 0.00000 0.00000
|
|
140 15G-1 -0.01611 0.00000 0.00000 0.00000 0.00000
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|
141 15G+2 0.00000 -0.06489 0.00684 0.01533 -0.01424
|
|
142 15G-2 0.00000 0.03057 -0.02111 0.04188 0.02672
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|
143 15G+3 -0.00546 0.00000 0.00000 0.00000 0.00000
|
|
144 15G-3 0.02124 0.00000 0.00000 0.00000 0.00000
|
|
145 15G+4 0.00000 0.03142 0.01794 -0.06190 0.03177
|
|
146 15G-4 0.00000 -0.04306 0.02098 -0.01248 -0.02303
|
|
147 3 Cl 1S 0.00000 0.04348 -0.09956 0.00088 -0.05733
|
|
148 2S 0.00000 -0.00261 0.00509 0.01058 -0.00165
|
|
149 3S 0.00000 0.61858 -1.44141 0.02887 -0.85326
|
|
150 4S 0.00000 1.62706 -3.93512 0.19332 -2.33681
|
|
151 5S 0.00000 -2.23150 5.62052 -0.23473 2.49693
|
|
152 6S 0.00000 1.57351 -3.26288 -0.65889 0.56577
|
|
153 7S 0.00000 0.41980 -2.22033 -0.13357 -0.79397
|
|
154 8PX 0.00000 -0.00457 -0.00606 0.01273 0.00568
|
|
155 8PY 0.00000 -0.00071 -0.00191 0.01241 -0.00027
|
|
156 8PZ 0.00619 0.00000 0.00000 0.00000 0.00000
|
|
157 9PX 0.00000 0.02145 0.01941 -0.04024 -0.01177
|
|
158 9PY 0.00000 0.01851 -0.02387 -0.02869 -0.04285
|
|
159 9PZ -0.02188 0.00000 0.00000 0.00000 0.00000
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160 10PX 0.00000 0.17895 0.11986 -0.25911 -0.03806
|
|
161 10PY 0.00000 0.19476 -0.39397 -0.07468 -0.60358
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|
162 10PZ -0.13157 0.00000 0.00000 0.00000 0.00000
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|
163 11PX 0.00000 -0.41754 -0.12201 0.24841 -0.20763
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|
164 11PY 0.00000 -0.71457 2.05683 -0.39464 2.27290
|
|
165 11PZ 0.03016 0.00000 0.00000 0.00000 0.00000
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|
166 12PX 0.00000 0.16296 -0.13434 0.48556 0.76574
|
|
167 12PY 0.00000 1.47441 -4.52553 -0.27087 -1.29765
|
|
168 12PZ 0.67165 0.00000 0.00000 0.00000 0.00000
|
|
169 13PX 0.00000 0.04436 0.04614 0.01075 0.03763
|
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170 13PY 0.00000 0.03221 -0.32333 0.02311 -0.19861
|
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171 13PZ 0.03294 0.00000 0.00000 0.00000 0.00000
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172 14D 0 0.00000 -0.37266 1.46500 -0.05376 0.75873
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|
173 14D+1 -0.02788 0.00000 0.00000 0.00000 0.00000
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|
174 14D-1 0.69878 0.00000 0.00000 0.00000 0.00000
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175 14D+2 0.00000 -0.85166 2.37886 -0.05093 1.08416
|
|
176 14D-2 0.00000 0.21629 -0.12834 0.52785 0.86605
|
|
177 15D 0 0.00000 0.06017 -0.23334 0.05885 -0.53462
|
|
178 15D+1 0.02208 0.00000 0.00000 0.00000 0.00000
|
|
179 15D-1 0.27107 0.00000 0.00000 0.00000 0.00000
|
|
180 15D+2 0.00000 0.34375 -0.35472 0.11650 -0.84055
|
|
181 15D-2 0.00000 -0.33309 -0.20414 0.40520 0.00469
|
|
182 16D 0 0.00000 -0.04189 0.04774 -0.02683 0.14677
|
|
183 16D+1 0.00209 0.00000 0.00000 0.00000 0.00000
|
|
184 16D-1 -0.07201 0.00000 0.00000 0.00000 0.00000
|
|
185 16D+2 0.00000 -0.09648 0.09228 -0.02745 0.25549
|
|
186 16D-2 0.00000 0.07198 0.02002 -0.01499 0.08942
|
|
187 17D 0 0.00000 0.05898 -0.08954 0.09419 -0.12232
|
|
188 17D+1 -0.01334 0.00000 0.00000 0.00000 0.00000
|
|
189 17D-1 -0.08329 0.00000 0.00000 0.00000 0.00000
|
|
190 17D+2 0.00000 0.00986 -0.19028 0.12711 -0.23864
|
|
191 17D-2 0.00000 -0.00167 0.10251 -0.21735 -0.19997
|
|
192 18F 0 -0.26035 0.00000 0.00000 0.00000 0.00000
|
|
193 18F+1 0.00000 -0.08665 0.03490 -0.04399 -0.16416
|
|
194 18F-1 0.00000 -0.23544 0.89391 -0.02806 0.56169
|
|
195 18F+2 -0.34513 0.00000 0.00000 0.00000 0.00000
|
|
196 18F-2 -0.06084 0.00000 0.00000 0.00000 0.00000
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|
197 18F+3 0.00000 -0.11082 0.06506 -0.24894 -0.50769
|
|
198 18F-3 0.00000 -0.51725 0.97843 0.00493 0.52138
|
|
199 19F 0 -0.22920 0.00000 0.00000 0.00000 0.00000
|
|
200 19F+1 0.00000 0.00296 0.07324 -0.18535 -0.09601
|
|
201 19F-1 0.00000 -0.01098 0.03480 -0.29442 0.05807
|
|
202 19F+2 -0.32183 0.00000 0.00000 0.00000 0.00000
|
|
203 19F-2 0.08595 0.00000 0.00000 0.00000 0.00000
|
|
204 19F+3 0.00000 0.04401 0.39210 -0.72210 -0.44182
|
|
205 19F-3 0.00000 0.47560 0.20226 -0.30017 0.15212
|
|
206 20F 0 0.09282 0.00000 0.00000 0.00000 0.00000
|
|
207 20F+1 0.00000 0.04261 -0.03542 0.07970 0.07132
|
|
208 20F-1 0.00000 0.06146 -0.12455 0.20033 -0.22264
|
|
209 20F+2 0.14026 0.00000 0.00000 0.00000 0.00000
|
|
210 20F-2 -0.05581 0.00000 0.00000 0.00000 0.00000
|
|
211 20F+3 0.00000 0.08242 -0.20630 0.32925 0.30489
|
|
212 20F-3 0.00000 -0.16930 -0.26032 0.19824 -0.30158
|
|
213 21G 0 0.00000 0.08431 -0.29341 0.12482 -0.31195
|
|
214 21G+1 0.02059 0.00000 0.00000 0.00000 0.00000
|
|
215 21G-1 -0.22806 0.00000 0.00000 0.00000 0.00000
|
|
216 21G+2 0.00000 0.14274 -0.42974 0.16370 -0.42236
|
|
217 21G-2 0.00000 -0.21199 0.09130 -0.09871 -0.25420
|
|
218 21G+3 -0.01241 0.00000 0.00000 0.00000 0.00000
|
|
219 21G-3 -0.26815 0.00000 0.00000 0.00000 0.00000
|
|
220 21G+4 0.00000 0.07709 -0.55105 0.11885 -0.42332
|
|
221 21G-4 0.00000 -0.13636 0.21624 -0.42451 -0.56580
|
|
222 22G 0 0.00000 -0.05726 0.13788 0.00494 0.14737
|
|
223 22G+1 -0.02143 0.00000 0.00000 0.00000 0.00000
|
|
224 22G-1 -0.04987 0.00000 0.00000 0.00000 0.00000
|
|
225 22G+2 0.00000 -0.15092 0.19528 0.02112 0.18919
|
|
226 22G-2 0.00000 0.16873 0.00563 -0.07972 0.08234
|
|
227 22G+3 0.01449 0.00000 0.00000 0.00000 0.00000
|
|
228 22G-3 0.00073 0.00000 0.00000 0.00000 0.00000
|
|
229 22G+4 0.00000 -0.32440 0.23223 0.08988 0.15372
|
|
230 22G-4 0.00000 0.08282 0.05117 -0.09963 0.14267
|
|
231 23H 0 0.05994 0.00000 0.00000 0.00000 0.00000
|
|
232 23H+1 0.00000 0.07067 -0.03015 0.02596 0.06326
|
|
233 23H-1 0.00000 0.02174 -0.11565 0.16380 -0.23222
|
|
234 23H+2 0.10328 0.00000 0.00000 0.00000 0.00000
|
|
235 23H-2 0.00045 0.00000 0.00000 0.00000 0.00000
|
|
236 23H+3 0.00000 0.16820 -0.10631 0.11491 0.19398
|
|
237 23H-3 0.00000 -0.02230 -0.15129 0.16556 -0.22119
|
|
238 23H+4 0.15939 0.00000 0.00000 0.00000 0.00000
|
|
239 23H-4 -0.03543 0.00000 0.00000 0.00000 0.00000
|
|
240 23H+5 0.00000 0.15569 -0.26425 0.38487 0.38672
|
|
241 23H-5 0.00000 -0.33823 -0.28107 0.17023 -0.24789
|
|
166 167 168 169 170
|
|
V V V V V
|
|
Eigenvalues -- 8.82976 9.32578 9.70350 9.80914 9.99424
|
|
1 1 O 1S 0.00000 0.01199 0.01905 0.00000 -0.00661
|
|
2 2S 0.00000 -0.11915 -0.13087 0.00000 0.05012
|
|
3 3S 0.00000 -0.23454 -0.11737 0.00000 0.12504
|
|
4 4S 0.00000 -1.50676 -1.64204 0.00000 0.31580
|
|
5 5S 0.00000 4.65140 -0.38707 0.00000 -2.12209
|
|
6 6S 0.00000 2.99805 -1.03662 0.00000 0.96868
|
|
7 7PX 0.00000 0.06928 0.07088 0.00000 0.01561
|
|
8 7PY 0.00000 0.06114 -0.04750 0.00000 0.06129
|
|
9 7PZ 0.04164 0.00000 0.00000 0.14072 0.00000
|
|
10 8PX 0.00000 0.86845 0.39711 0.00000 0.05735
|
|
11 8PY 0.00000 -0.12669 -0.04734 0.00000 0.56969
|
|
12 8PZ 0.11376 0.00000 0.00000 0.72558 0.00000
|
|
13 9PX 0.00000 -3.43641 1.10286 0.00000 0.01942
|
|
14 9PY 0.00000 0.96174 -0.76136 0.00000 -2.52587
|
|
15 9PZ -0.21854 0.00000 0.00000 -3.01800 0.00000
|
|
16 10PX 0.00000 -1.05348 -3.53457 0.00000 -0.00171
|
|
17 10PY 0.00000 -3.93840 4.76655 0.00000 -3.78269
|
|
18 10PZ -1.00465 0.00000 0.00000 -3.03388 0.00000
|
|
19 11PX 0.00000 0.09976 -0.04989 0.00000 -0.02170
|
|
20 11PY 0.00000 -0.36773 0.23900 0.00000 -0.21844
|
|
21 11PZ 0.08392 0.00000 0.00000 0.12424 0.00000
|
|
22 12D 0 0.00000 -0.04954 -0.02730 0.00000 0.01305
|
|
23 12D+1 0.02465 0.00000 0.00000 0.10612 0.00000
|
|
24 12D-1 0.09543 0.00000 0.00000 -0.03020 0.00000
|
|
25 12D+2 0.00000 0.00040 0.07274 0.00000 0.05675
|
|
26 12D-2 0.00000 0.01689 -0.05373 0.00000 0.08938
|
|
27 13D 0 0.00000 0.78414 0.34038 0.00000 -0.25153
|
|
28 13D+1 -0.33556 0.00000 0.00000 -1.59461 0.00000
|
|
29 13D-1 -1.43086 0.00000 0.00000 0.46982 0.00000
|
|
30 13D+2 0.00000 0.19396 -1.31086 0.00000 -0.98168
|
|
31 13D-2 0.00000 -0.26549 0.86205 0.00000 -1.38971
|
|
32 14D 0 0.00000 -1.74931 -0.66168 0.00000 0.54553
|
|
33 14D+1 0.62185 0.00000 0.00000 4.60452 0.00000
|
|
34 14D-1 1.50950 0.00000 0.00000 -1.18638 0.00000
|
|
35 14D+2 0.00000 1.70776 1.55863 0.00000 2.18626
|
|
36 14D-2 0.00000 0.26730 -1.57430 0.00000 4.26163
|
|
37 15D 0 0.00000 -0.77230 0.02338 0.00000 -0.15217
|
|
38 15D+1 -0.07486 0.00000 0.00000 1.43995 0.00000
|
|
39 15D-1 0.23819 0.00000 0.00000 -0.17338 0.00000
|
|
40 15D+2 0.00000 -1.41428 2.50378 0.00000 0.14230
|
|
41 15D-2 0.00000 0.19731 -0.37612 0.00000 1.65410
|
|
42 16F 0 -0.01075 0.00000 0.00000 -0.06977 0.00000
|
|
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44 16F-1 0.00000 0.02134 -0.00163 0.00000 -0.02560
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45 16F+2 0.02133 0.00000 0.00000 0.08258 0.00000
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46 16F-2 0.00362 0.00000 0.00000 -0.03460 0.00000
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47 16F+3 0.00000 0.09032 0.03292 0.00000 0.05239
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48 16F-3 0.00000 0.00920 -0.06384 0.00000 0.07440
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49 17F 0 0.18379 0.00000 0.00000 0.82471 0.00000
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50 17F+1 0.00000 0.76158 0.27643 0.00000 0.03013
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51 17F-1 0.00000 -0.16043 0.00943 0.00000 0.22048
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52 17F+2 -0.14479 0.00000 0.00000 -1.05677 0.00000
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53 17F-2 -0.01199 0.00000 0.00000 0.45977 0.00000
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54 17F+3 0.00000 -1.09541 -0.24835 0.00000 -0.66630
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55 17F-3 0.00000 -0.04506 0.63090 0.00000 -1.06188
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56 18F 0 0.39775 0.00000 0.00000 1.13595 0.00000
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57 18F+1 0.00000 0.20349 0.69911 0.00000 0.03571
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58 18F-1 0.00000 0.62550 -0.71789 0.00000 0.49627
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59 18F+2 0.37812 0.00000 0.00000 -1.27515 0.00000
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60 18F-2 -0.01745 0.00000 0.00000 0.61909 0.00000
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61 18F+3 0.00000 -0.13179 -0.60549 0.00000 -1.06524
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62 18F-3 0.00000 0.91933 -0.03199 0.00000 -1.65023
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63 19G 0 0.00000 -0.01904 -0.01004 0.00000 0.00319
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64 19G+1 0.00495 0.00000 0.00000 0.03004 0.00000
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65 19G-1 0.02984 0.00000 0.00000 -0.00950 0.00000
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66 19G+2 0.00000 -0.00289 0.02357 0.00000 0.00757
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67 19G-2 0.00000 -0.00299 -0.01286 0.00000 0.01314
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68 19G+3 -0.00882 0.00000 0.00000 -0.01751 0.00000
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69 19G-3 0.01957 0.00000 0.00000 0.01674 0.00000
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70 19G+4 0.00000 -0.03187 -0.00133 0.00000 -0.02545
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71 19G-4 0.00000 0.01109 0.01830 0.00000 -0.01521
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72 20G 0 0.00000 0.41482 0.17690 0.00000 -0.05103
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73 20G+1 -0.10232 0.00000 0.00000 -0.88247 0.00000
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74 20G-1 -0.38505 0.00000 0.00000 0.21951 0.00000
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75 20G+2 0.00000 -0.08902 -0.57834 0.00000 -0.23222
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76 20G-2 0.00000 0.05432 0.26231 0.00000 -0.37631
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77 20G+3 0.13885 0.00000 0.00000 0.64342 0.00000
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78 20G-3 -0.28163 0.00000 0.00000 -0.46068 0.00000
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79 20G+4 0.00000 0.88561 0.02903 0.00000 0.65241
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80 20G-4 0.00000 -0.33560 -0.44823 0.00000 0.77180
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81 21H 0 0.01512 0.00000 0.00000 -0.02901 0.00000
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82 21H+1 0.00000 -0.00801 -0.01649 0.00000 -0.00301
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83 21H-1 0.00000 0.01948 -0.01573 0.00000 -0.01916
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84 21H+2 0.02832 0.00000 0.00000 0.02607 0.00000
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85 21H-2 -0.00343 0.00000 0.00000 -0.01329 0.00000
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86 21H+3 0.00000 0.01340 0.01058 0.00000 0.01395
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87 21H-3 0.00000 0.02543 -0.03225 0.00000 -0.00471
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88 21H+4 0.02472 0.00000 0.00000 -0.02441 0.00000
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89 21H-4 0.00731 0.00000 0.00000 0.02114 0.00000
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90 21H+5 0.00000 -0.01431 -0.01260 0.00000 -0.03313
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91 21H-5 0.00000 0.04482 0.00630 0.00000 -0.03998
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92 2 H 1S 0.00000 -0.23040 -0.11610 0.00000 0.03896
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93 2S 0.00000 -1.14696 -2.49218 0.00000 -0.04750
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94 3S 0.00000 -3.15699 -1.58610 0.00000 1.71107
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95 4S 0.00000 0.07277 -0.20579 0.00000 -0.27589
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96 5S 0.00000 -0.19679 -0.12908 0.00000 0.04123
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97 6PX 0.00000 0.26823 0.26457 0.00000 -0.02681
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98 6PY 0.00000 -0.06967 -0.05495 0.00000 -0.01945
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99 6PZ -0.00853 0.00000 0.00000 -0.03287 0.00000
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100 7PX 0.00000 -1.93746 -2.10171 0.00000 0.04670
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101 7PY 0.00000 0.37479 0.42849 0.00000 -0.12447
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102 7PZ 0.07182 0.00000 0.00000 0.00027 0.00000
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103 8PX 0.00000 -1.24372 1.72548 0.00000 1.99984
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104 8PY 0.00000 1.29350 -0.91539 0.00000 4.96939
|
|
105 8PZ 0.33223 0.00000 0.00000 5.12776 0.00000
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|
106 9PX 0.00000 -0.37445 0.05086 0.00000 0.33950
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107 9PY 0.00000 0.46347 0.08244 0.00000 1.25717
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|
108 9PZ -0.03701 0.00000 0.00000 0.97463 0.00000
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109 10D 0 0.00000 -0.00025 0.08253 0.00000 0.00151
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110 10D+1 -0.03734 0.00000 0.00000 -0.25370 0.00000
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111 10D-1 0.00404 0.00000 0.00000 0.06076 0.00000
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112 10D+2 0.00000 0.01654 -0.12568 0.00000 -0.12943
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113 10D-2 0.00000 -0.10324 0.10288 0.00000 -0.19222
|
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114 11D 0 0.00000 0.45467 -0.19057 0.00000 -0.10704
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|
115 11D+1 0.29995 0.00000 0.00000 2.68002 0.00000
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116 11D-1 -0.18518 0.00000 0.00000 -0.58636 0.00000
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117 11D+2 0.00000 -0.63473 0.19936 0.00000 1.29015
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118 11D-2 0.00000 1.04708 -0.56761 0.00000 2.22713
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119 12D 0 0.00000 0.24446 -0.69613 0.00000 -0.01860
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|
120 12D+1 0.06435 0.00000 0.00000 2.35361 0.00000
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|
121 12D-1 -0.01361 0.00000 0.00000 -0.53901 0.00000
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|
122 12D+2 0.00000 0.19046 1.07185 0.00000 1.30230
|
|
123 12D-2 0.00000 0.57291 -0.70507 0.00000 2.32470
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|
124 13F 0 0.00252 0.00000 0.00000 0.00324 0.00000
|
|
125 13F+1 0.00000 0.13708 0.17593 0.00000 -0.01181
|
|
126 13F-1 0.00000 -0.03280 -0.03858 0.00000 0.00959
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|
127 13F+2 -0.00308 0.00000 0.00000 -0.00375 0.00000
|
|
128 13F-2 -0.00279 0.00000 0.00000 0.00736 0.00000
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|
129 13F+3 0.00000 -0.10700 -0.19331 0.00000 -0.02460
|
|
130 13F-3 0.00000 0.04356 0.14893 0.00000 0.00973
|
|
131 14F 0 -0.09591 0.00000 0.00000 -1.09457 0.00000
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|
132 14F+1 0.00000 0.07989 -0.48083 0.00000 -0.12817
|
|
133 14F-1 0.00000 -0.20944 0.19630 0.00000 -0.42269
|
|
134 14F+2 0.04809 0.00000 0.00000 1.27858 0.00000
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|
135 14F-2 -0.18988 0.00000 0.00000 -0.59613 0.00000
|
|
136 14F+3 0.00000 0.22440 0.42668 0.00000 1.12977
|
|
137 14F-3 0.00000 0.45225 -0.65512 0.00000 1.27566
|
|
138 15G 0 0.00000 -0.01530 -0.02722 0.00000 0.00114
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|
139 15G+1 -0.01785 0.00000 0.00000 -0.16833 0.00000
|
|
140 15G-1 -0.00534 0.00000 0.00000 0.03846 0.00000
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|
141 15G+2 0.00000 0.04821 0.02656 0.00000 -0.04836
|
|
142 15G-2 0.00000 -0.02795 -0.00385 0.00000 -0.06216
|
|
143 15G+3 0.00471 0.00000 0.00000 0.12238 0.00000
|
|
144 15G-3 -0.02061 0.00000 0.00000 -0.08791 0.00000
|
|
145 15G+4 0.00000 -0.00331 -0.05165 0.00000 0.15102
|
|
146 15G-4 0.00000 0.08200 0.00754 0.00000 0.13080
|
|
147 3 Cl 1S 0.00000 0.04187 -0.00638 0.00000 -0.01445
|
|
148 2S 0.00000 -0.01925 0.00748 0.00000 0.01630
|
|
149 3S 0.00000 0.61235 -0.07671 0.00000 -0.22799
|
|
150 4S 0.00000 1.37839 0.04438 0.00000 -0.58211
|
|
151 5S 0.00000 0.15767 -1.70923 0.00000 0.62429
|
|
152 6S 0.00000 -3.06573 3.30913 0.00000 -0.56866
|
|
153 7S 0.00000 -0.70160 1.35872 0.00000 -0.30379
|
|
154 8PX 0.00000 0.00302 -0.00104 0.00000 0.00168
|
|
155 8PY 0.00000 -0.03274 0.02150 0.00000 0.01412
|
|
156 8PZ 0.01186 0.00000 0.00000 -0.00249 0.00000
|
|
157 9PX 0.00000 -0.01032 0.00130 0.00000 -0.00304
|
|
158 9PY 0.00000 0.13556 -0.08038 0.00000 -0.03778
|
|
159 9PZ -0.03062 0.00000 0.00000 0.00550 0.00000
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|
160 10PX 0.00000 -0.07991 0.00388 0.00000 -0.02404
|
|
161 10PY 0.00000 1.18273 -0.69239 0.00000 -0.28398
|
|
162 10PZ -0.17117 0.00000 0.00000 0.03990 0.00000
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|
163 11PX 0.00000 0.15413 0.00600 0.00000 0.09625
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|
164 11PY 0.00000 -2.35028 1.09203 0.00000 0.42030
|
|
165 11PZ 0.03744 0.00000 0.00000 -0.08201 0.00000
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|
166 12PX 0.00000 -0.07233 0.05693 0.00000 -0.10897
|
|
167 12PY 0.00000 -1.67404 2.86964 0.00000 -0.61435
|
|
168 12PZ 0.57611 0.00000 0.00000 0.13984 0.00000
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|
169 13PX 0.00000 -0.06088 -0.04831 0.00000 -0.04925
|
|
170 13PY 0.00000 -0.09948 0.17072 0.00000 -0.00208
|
|
171 13PZ -0.05684 0.00000 0.00000 -0.04435 0.00000
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|
172 14D 0 0.00000 0.20976 -0.73763 0.00000 0.02602
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|
173 14D+1 0.00618 0.00000 0.00000 0.01588 0.00000
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|
174 14D-1 0.61453 0.00000 0.00000 0.07967 0.00000
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|
175 14D+2 0.00000 0.57769 -1.21055 0.00000 0.14967
|
|
176 14D-2 0.00000 -0.10293 -0.02992 0.00000 -0.10824
|
|
177 15D 0 0.00000 0.77859 -0.43469 0.00000 -0.02324
|
|
178 15D+1 -0.00121 0.00000 0.00000 0.00046 0.00000
|
|
179 15D-1 0.19658 0.00000 0.00000 0.02332 0.00000
|
|
180 15D+2 0.00000 1.29620 -0.77848 0.00000 -0.07086
|
|
181 15D-2 0.00000 0.13301 0.05960 0.00000 -0.05946
|
|
182 16D 0 0.00000 -0.15683 0.03724 0.00000 -0.09731
|
|
183 16D+1 -0.00023 0.00000 0.00000 -0.02983 0.00000
|
|
184 16D-1 0.13491 0.00000 0.00000 -0.09001 0.00000
|
|
185 16D+2 0.00000 -0.22796 0.00039 0.00000 -0.29071
|
|
186 16D-2 0.00000 0.00579 -0.07616 0.00000 0.16191
|
|
187 17D 0 0.00000 -0.04252 0.08858 0.00000 0.12607
|
|
188 17D+1 0.00039 0.00000 0.00000 0.03043 0.00000
|
|
189 17D-1 -0.33649 0.00000 0.00000 0.09171 0.00000
|
|
190 17D+2 0.00000 -0.12137 0.22680 0.00000 0.35350
|
|
191 17D-2 0.00000 -0.05699 0.07238 0.00000 -0.14470
|
|
192 18F 0 -0.22935 0.00000 0.00000 -0.05012 0.00000
|
|
193 18F+1 0.00000 0.03009 0.03992 0.00000 0.04305
|
|
194 18F-1 0.00000 -0.10366 -0.29346 0.00000 -0.00607
|
|
195 18F+2 -0.28418 0.00000 0.00000 -0.09533 0.00000
|
|
196 18F-2 0.01006 0.00000 0.00000 0.03154 0.00000
|
|
197 18F+3 0.00000 0.05941 -0.02096 0.00000 0.05942
|
|
198 18F-3 0.00000 0.05938 -0.28376 0.00000 0.06751
|
|
199 19F 0 -0.44845 0.00000 0.00000 0.05822 0.00000
|
|
200 19F+1 0.00000 -0.02924 -0.01154 0.00000 -0.00098
|
|
201 19F-1 0.00000 0.43668 -0.23574 0.00000 -0.14645
|
|
202 19F+2 -0.58966 0.00000 0.00000 0.11885 0.00000
|
|
203 19F-2 -0.00609 0.00000 0.00000 -0.02286 0.00000
|
|
204 19F+3 0.00000 -0.13321 0.13410 0.00000 -0.01527
|
|
205 19F-3 0.00000 0.60892 -0.36693 0.00000 -0.31028
|
|
206 20F 0 0.26676 0.00000 0.00000 -0.03402 0.00000
|
|
207 20F+1 0.00000 0.00239 -0.00169 0.00000 0.00353
|
|
208 20F-1 0.00000 0.00699 -0.01484 0.00000 0.04158
|
|
209 20F+2 0.35025 0.00000 0.00000 -0.06470 0.00000
|
|
210 20F-2 0.00328 0.00000 0.00000 0.01274 0.00000
|
|
211 20F+3 0.00000 0.03278 -0.08848 0.00000 0.03248
|
|
212 20F-3 0.00000 -0.04476 0.00523 0.00000 0.08776
|
|
213 21G 0 0.00000 0.09704 0.04048 0.00000 0.04137
|
|
214 21G+1 -0.00072 0.00000 0.00000 -0.02106 0.00000
|
|
215 21G-1 -0.50478 0.00000 0.00000 0.02223 0.00000
|
|
216 21G+2 0.00000 0.10414 0.02372 0.00000 0.06062
|
|
217 21G-2 0.00000 0.02817 0.06613 0.00000 0.02883
|
|
218 21G+3 -0.00253 0.00000 0.00000 -0.01060 0.00000
|
|
219 21G-3 -0.43579 0.00000 0.00000 0.03096 0.00000
|
|
220 21G+4 0.00000 -0.05095 -0.01257 0.00000 0.12105
|
|
221 21G-4 0.00000 -0.01729 0.09997 0.00000 -0.01703
|
|
222 22G 0 0.00000 -0.17036 0.06626 0.00000 0.02746
|
|
223 22G+1 -0.00023 0.00000 0.00000 0.01043 0.00000
|
|
224 22G-1 0.07525 0.00000 0.00000 -0.00022 0.00000
|
|
225 22G+2 0.00000 -0.24287 0.11913 0.00000 0.04692
|
|
226 22G-2 0.00000 -0.04314 -0.03340 0.00000 -0.00639
|
|
227 22G+3 0.00076 0.00000 0.00000 -0.00310 0.00000
|
|
228 22G-3 0.06057 0.00000 0.00000 0.00392 0.00000
|
|
229 22G+4 0.00000 -0.23903 0.16482 0.00000 0.08213
|
|
230 22G-4 0.00000 -0.06425 -0.01340 0.00000 0.03383
|
|
231 23H 0 0.26011 0.00000 0.00000 -0.02497 0.00000
|
|
232 23H+1 0.00000 -0.00432 -0.01745 0.00000 0.00394
|
|
233 23H-1 0.00000 0.01929 0.01512 0.00000 0.04844
|
|
234 23H+2 0.35292 0.00000 0.00000 -0.03759 0.00000
|
|
235 23H-2 0.00097 0.00000 0.00000 -0.01054 0.00000
|
|
236 23H+3 0.00000 0.00030 -0.04938 0.00000 0.01005
|
|
237 23H-3 0.00000 -0.00961 -0.00590 0.00000 0.04711
|
|
238 23H+4 0.29689 0.00000 0.00000 -0.05215 0.00000
|
|
239 23H-4 0.00353 0.00000 0.00000 -0.00112 0.00000
|
|
240 23H+5 0.00000 0.05438 -0.11284 0.00000 0.02634
|
|
241 23H-5 0.00000 -0.11027 -0.04271 0.00000 0.10639
|
|
171 172 173 174 175
|
|
V V V V V
|
|
Eigenvalues -- 10.58458 10.61410 10.95737 11.01208 11.56433
|
|
1 1 O 1S 0.00000 0.00032 0.00000 0.00328 0.04829
|
|
2 2S 0.00000 0.01188 0.00000 -0.04962 -0.65521
|
|
3 3S 0.00000 0.04886 0.00000 -0.18276 -2.48466
|
|
4 4S 0.00000 0.12840 0.00000 0.34837 3.16460
|
|
5 5S 0.00000 -1.46721 0.00000 -0.32134 4.40925
|
|
6 6S 0.00000 -1.99129 0.00000 -0.63711 1.95005
|
|
7 7PX 0.00000 0.00369 0.00000 -0.02392 -0.03023
|
|
8 7PY 0.00000 -0.00376 0.00000 0.01720 0.12259
|
|
9 7PZ 0.00224 0.00000 -0.01390 0.00000 0.00000
|
|
10 8PX 0.00000 -0.06688 0.00000 0.00598 0.16967
|
|
11 8PY 0.00000 -0.01434 0.00000 0.00079 0.00076
|
|
12 8PZ 0.01355 0.00000 0.05735 0.00000 0.00000
|
|
13 9PX 0.00000 0.50881 0.00000 -0.15411 -3.20984
|
|
14 9PY 0.00000 0.02493 0.00000 -0.01216 0.86096
|
|
15 9PZ -0.06495 0.00000 -0.34007 0.00000 0.00000
|
|
16 10PX 0.00000 1.57286 0.00000 1.49538 1.39945
|
|
17 10PY 0.00000 -0.08863 0.00000 0.50215 -3.02772
|
|
18 10PZ -0.16063 0.00000 0.75764 0.00000 0.00000
|
|
19 11PX 0.00000 0.45121 0.00000 0.01543 -0.01482
|
|
20 11PY 0.00000 -0.03575 0.00000 0.13702 -0.30843
|
|
21 11PZ -0.03832 0.00000 -0.07507 0.00000 0.00000
|
|
22 12D 0 0.00000 -0.00117 0.00000 0.00171 -0.00455
|
|
23 12D+1 0.00173 0.00000 0.00250 0.00000 0.00000
|
|
24 12D-1 -0.00041 0.00000 -0.00399 0.00000 0.00000
|
|
25 12D+2 0.00000 -0.00217 0.00000 -0.00461 -0.03767
|
|
26 12D-2 0.00000 -0.00263 0.00000 -0.00297 0.00246
|
|
27 13D 0 0.00000 -0.00914 0.00000 -0.02532 0.01043
|
|
28 13D+1 -0.05115 0.00000 -0.04159 0.00000 0.00000
|
|
29 13D-1 0.01300 0.00000 0.28917 0.00000 0.00000
|
|
30 13D+2 0.00000 0.09103 0.00000 0.07614 0.71052
|
|
31 13D-2 0.00000 0.01365 0.00000 0.24610 -0.03574
|
|
32 14D 0 0.00000 0.13916 0.00000 0.06988 -0.72266
|
|
33 14D+1 0.13136 0.00000 0.14963 0.00000 0.00000
|
|
34 14D-1 -0.03050 0.00000 -0.37289 0.00000 0.00000
|
|
35 14D+2 0.00000 -0.40531 0.00000 -0.25144 -0.52453
|
|
36 14D-2 0.00000 -0.05388 0.00000 -0.37861 -0.61260
|
|
37 15D 0 0.00000 0.24734 0.00000 0.16663 -0.01224
|
|
38 15D+1 0.08968 0.00000 0.08823 0.00000 0.00000
|
|
39 15D-1 0.03100 0.00000 -0.69228 0.00000 0.00000
|
|
40 15D+2 0.00000 -0.57364 0.00000 -0.17920 -1.85790
|
|
41 15D-2 0.00000 -0.10376 0.00000 -1.08568 0.21016
|
|
42 16F 0 -0.00142 0.00000 -0.01134 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00271 0.00000 -0.00290 0.00403
|
|
44 16F-1 0.00000 -0.00039 0.00000 0.00246 0.00582
|
|
45 16F+2 0.00127 0.00000 -0.01082 0.00000 0.00000
|
|
46 16F-2 -0.00208 0.00000 -0.00227 0.00000 0.00000
|
|
47 16F+3 0.00000 -0.00270 0.00000 -0.01821 -0.00284
|
|
48 16F-3 0.00000 0.00071 0.00000 -0.00565 0.00873
|
|
49 17F 0 0.00217 0.00000 0.10959 0.00000 0.00000
|
|
50 17F+1 0.00000 -0.00586 0.00000 0.03043 0.15257
|
|
51 17F-1 0.00000 0.00826 0.00000 0.04233 0.05695
|
|
52 17F+2 -0.01407 0.00000 0.07707 0.00000 0.00000
|
|
53 17F-2 0.03085 0.00000 0.00399 0.00000 0.00000
|
|
54 17F+3 0.00000 0.03205 0.00000 0.17543 -0.12057
|
|
55 17F-3 0.00000 -0.01372 0.00000 -0.01265 0.33541
|
|
56 18F 0 0.04746 0.00000 -0.37107 0.00000 0.00000
|
|
57 18F+1 0.00000 -0.10692 0.00000 -0.28472 -0.38179
|
|
58 18F-1 0.00000 -0.04877 0.00000 -0.07460 0.26035
|
|
59 18F+2 -0.06496 0.00000 -0.60662 0.00000 0.00000
|
|
60 18F-2 -0.05713 0.00000 0.04436 0.00000 0.00000
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|
61 18F+3 0.00000 0.27382 0.00000 -0.57858 0.61326
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|
62 18F-3 0.00000 0.19986 0.00000 0.22583 0.22848
|
|
63 19G 0 0.00000 -0.00357 0.00000 -0.00033 -0.00769
|
|
64 19G+1 -0.00075 0.00000 0.00173 0.00000 0.00000
|
|
65 19G-1 -0.00032 0.00000 -0.00030 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00090 0.00000 -0.00001 -0.02307
|
|
67 19G-2 0.00000 -0.00078 0.00000 0.00431 0.00070
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|
68 19G+3 -0.00319 0.00000 0.00094 0.00000 0.00000
|
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69 19G-3 0.00087 0.00000 0.00166 0.00000 0.00000
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70 19G+4 0.00000 0.00136 0.00000 0.00403 -0.01734
|
|
71 19G-4 0.00000 0.00150 0.00000 0.00352 -0.01179
|
|
72 20G 0 0.00000 -0.02887 0.00000 -0.04428 -0.02122
|
|
73 20G+1 -0.03339 0.00000 -0.03265 0.00000 0.00000
|
|
74 20G-1 -0.00586 0.00000 0.26488 0.00000 0.00000
|
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75 20G+2 0.00000 0.01051 0.00000 0.01832 0.20829
|
|
76 20G-2 0.00000 0.02264 0.00000 0.11076 -0.00687
|
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77 20G+3 -0.01401 0.00000 0.03530 0.00000 0.00000
|
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78 20G-3 0.01818 0.00000 0.20156 0.00000 0.00000
|
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79 20G+4 0.00000 -0.02047 0.00000 0.02392 -0.07865
|
|
80 20G-4 0.00000 -0.10369 0.00000 0.22360 0.03425
|
|
81 21H 0 -0.00227 0.00000 -0.03643 0.00000 0.00000
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|
82 21H+1 0.00000 0.00493 0.00000 -0.01675 0.01204
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83 21H-1 0.00000 -0.01160 0.00000 0.01194 -0.01133
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84 21H+2 0.00015 0.00000 -0.05137 0.00000 0.00000
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85 21H-2 -0.01128 0.00000 -0.00197 0.00000 0.00000
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86 21H+3 0.00000 0.00020 0.00000 -0.05017 0.01019
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87 21H-3 0.00000 0.00110 0.00000 -0.01849 0.02160
|
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88 21H+4 0.00291 0.00000 -0.04067 0.00000 0.00000
|
|
89 21H-4 -0.01056 0.00000 -0.00664 0.00000 0.00000
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90 21H+5 0.00000 0.00663 0.00000 -0.05547 0.00002
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|
91 21H-5 0.00000 0.00996 0.00000 -0.02274 0.00943
|
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92 2 H 1S 0.00000 0.01162 0.00000 -0.03291 -0.22012
|
|
93 2S 0.00000 -0.21684 0.00000 -0.06262 1.83497
|
|
94 3S 0.00000 2.18070 0.00000 0.64133 -2.72764
|
|
95 4S 0.00000 2.00227 0.00000 0.50705 -0.38528
|
|
96 5S 0.00000 -0.00478 0.00000 0.00719 -0.05856
|
|
97 6PX 0.00000 -0.00005 0.00000 -0.01246 -0.03501
|
|
98 6PY 0.00000 0.00257 0.00000 -0.01812 0.01345
|
|
99 6PZ 0.00217 0.00000 0.00242 0.00000 0.00000
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|
100 7PX 0.00000 -0.05192 0.00000 0.09223 0.62336
|
|
101 7PY 0.00000 0.05270 0.00000 0.18198 -0.12407
|
|
102 7PZ -0.01481 0.00000 0.00684 0.00000 0.00000
|
|
103 8PX 0.00000 0.91756 0.00000 0.09792 -3.53235
|
|
104 8PY 0.00000 -0.75055 0.00000 -0.66264 0.13314
|
|
105 8PZ 0.13780 0.00000 0.20815 0.00000 0.00000
|
|
106 9PX 0.00000 0.89844 0.00000 0.10345 -0.90191
|
|
107 9PY 0.00000 -0.54488 0.00000 -0.54550 0.06793
|
|
108 9PZ 0.14308 0.00000 0.05240 0.00000 0.00000
|
|
109 10D 0 0.00000 0.00765 0.00000 -0.01985 -0.03217
|
|
110 10D+1 -0.00044 0.00000 0.00083 0.00000 0.00000
|
|
111 10D-1 0.00377 0.00000 0.01130 0.00000 0.00000
|
|
112 10D+2 0.00000 0.00598 0.00000 -0.05812 0.09538
|
|
113 10D-2 0.00000 0.00918 0.00000 -0.02976 -0.01236
|
|
114 11D 0 0.00000 -0.08760 0.00000 -0.07125 0.51321
|
|
115 11D+1 0.03754 0.00000 0.07983 0.00000 0.00000
|
|
116 11D-1 0.00010 0.00000 -0.06252 0.00000 0.00000
|
|
117 11D+2 0.00000 0.04701 0.00000 0.03431 -0.93927
|
|
118 11D-2 0.00000 -0.18461 0.00000 -0.04195 0.12152
|
|
119 12D 0 0.00000 -0.19066 0.00000 -0.08884 0.89885
|
|
120 12D+1 0.11639 0.00000 0.10862 0.00000 0.00000
|
|
121 12D-1 -0.10997 0.00000 0.02981 0.00000 0.00000
|
|
122 12D+2 0.00000 0.07472 0.00000 -0.32041 -1.50600
|
|
123 12D-2 0.00000 -0.38244 0.00000 -0.33142 0.35520
|
|
124 13F 0 0.00327 0.00000 0.00698 0.00000 0.00000
|
|
125 13F+1 0.00000 0.00885 0.00000 -0.01676 -0.03007
|
|
126 13F-1 0.00000 -0.00043 0.00000 -0.11562 0.03926
|
|
127 13F+2 0.00125 0.00000 0.02078 0.00000 0.00000
|
|
128 13F-2 -0.01012 0.00000 0.01783 0.00000 0.00000
|
|
129 13F+3 0.00000 0.02827 0.00000 -0.03067 0.10751
|
|
130 13F-3 0.00000 -0.01558 0.00000 -0.01323 -0.01347
|
|
131 14F 0 -0.04617 0.00000 -0.01456 0.00000 0.00000
|
|
132 14F+1 0.00000 -0.04666 0.00000 -0.01881 0.55506
|
|
133 14F-1 0.00000 0.03786 0.00000 0.08533 -0.08604
|
|
134 14F+2 0.01231 0.00000 0.05481 0.00000 0.00000
|
|
135 14F-2 -0.04225 0.00000 -0.04145 0.00000 0.00000
|
|
136 14F+3 0.00000 -0.03818 0.00000 -0.12532 -0.69388
|
|
137 14F-3 0.00000 -0.08455 0.00000 -0.01994 0.25677
|
|
138 15G 0 0.00000 0.00157 0.00000 0.02736 -0.02007
|
|
139 15G+1 0.00894 0.00000 -0.01091 0.00000 0.00000
|
|
140 15G-1 -0.00161 0.00000 0.02954 0.00000 0.00000
|
|
141 15G+2 0.00000 -0.00172 0.00000 -0.01079 0.04987
|
|
142 15G-2 0.00000 0.01420 0.00000 -0.06273 0.03042
|
|
143 15G+3 0.01513 0.00000 0.00067 0.00000 0.00000
|
|
144 15G-3 -0.00618 0.00000 0.01234 0.00000 0.00000
|
|
145 15G+4 0.00000 -0.00446 0.00000 -0.03662 -0.04178
|
|
146 15G-4 0.00000 -0.01227 0.00000 -0.02916 0.03992
|
|
147 3 Cl 1S 0.00000 0.00079 0.00000 -0.00082 -0.01763
|
|
148 2S 0.00000 -0.00101 0.00000 0.00105 0.00586
|
|
149 3S 0.00000 0.01310 0.00000 -0.01483 -0.33996
|
|
150 4S 0.00000 0.03272 0.00000 -0.04230 -1.32016
|
|
151 5S 0.00000 -0.00684 0.00000 0.00907 3.42213
|
|
152 6S 0.00000 0.08637 0.00000 0.23599 -4.05299
|
|
153 7S 0.00000 -0.29230 0.00000 -0.18527 -1.16499
|
|
154 8PX 0.00000 -0.00081 0.00000 -0.01014 0.00030
|
|
155 8PY 0.00000 0.00027 0.00000 0.00257 -0.03840
|
|
156 8PZ 0.00002 0.00000 -0.00773 0.00000 0.00000
|
|
157 9PX 0.00000 0.00194 0.00000 0.02097 -0.00101
|
|
158 9PY 0.00000 -0.00005 0.00000 -0.00571 0.06802
|
|
159 9PZ -0.00013 0.00000 0.01562 0.00000 0.00000
|
|
160 10PX 0.00000 0.02045 0.00000 0.15387 -0.01094
|
|
161 10PY 0.00000 0.00018 0.00000 -0.05593 0.52961
|
|
162 10PZ -0.00125 0.00000 0.10217 0.00000 0.00000
|
|
163 11PX 0.00000 -0.07389 0.00000 -0.09758 0.01486
|
|
164 11PY 0.00000 0.03282 0.00000 0.16768 -0.25013
|
|
165 11PZ 0.00238 0.00000 0.03216 0.00000 0.00000
|
|
166 12PX 0.00000 0.10008 0.00000 -0.59270 0.00162
|
|
167 12PY 0.00000 -0.23396 0.00000 -0.12993 -3.55400
|
|
168 12PZ 0.01010 0.00000 -0.67245 0.00000 0.00000
|
|
169 13PX 0.00000 -0.00276 0.00000 0.15512 0.01876
|
|
170 13PY 0.00000 -0.08876 0.00000 -0.05843 0.03761
|
|
171 13PZ 0.00259 0.00000 0.10604 0.00000 0.00000
|
|
172 14D 0 0.00000 0.48472 0.00000 0.17583 0.68005
|
|
173 14D+1 0.39476 0.00000 -0.01608 0.00000 0.00000
|
|
174 14D-1 0.01192 0.00000 -0.15003 0.00000 0.00000
|
|
175 14D+2 0.00000 -0.05776 0.00000 0.05026 1.20787
|
|
176 14D-2 0.00000 0.08057 0.00000 -0.00960 0.03731
|
|
177 15D 0 0.00000 -1.04278 0.00000 -0.19014 0.95862
|
|
178 15D+1 -1.16430 0.00000 0.02816 0.00000 0.00000
|
|
179 15D-1 -0.01550 0.00000 -1.50513 0.00000 0.00000
|
|
180 15D+2 0.00000 0.59291 0.00000 0.03738 1.71942
|
|
181 15D-2 0.00000 0.08721 0.00000 -1.60963 0.02041
|
|
182 16D 0 0.00000 1.73281 0.00000 0.21768 -1.04007
|
|
183 16D+1 1.97079 0.00000 -0.03753 0.00000 0.00000
|
|
184 16D-1 0.03099 0.00000 2.13454 0.00000 0.00000
|
|
185 16D+2 0.00000 -0.95222 0.00000 -0.07448 -1.85941
|
|
186 16D-2 0.00000 -0.19160 0.00000 2.14575 0.00034
|
|
187 17D 0 0.00000 -1.41082 0.00000 -0.16006 0.67333
|
|
188 17D+1 -1.61394 0.00000 0.02801 0.00000 0.00000
|
|
189 17D-1 -0.02561 0.00000 -1.58535 0.00000 0.00000
|
|
190 17D+2 0.00000 0.76826 0.00000 0.05396 1.20394
|
|
191 17D-2 0.00000 0.15590 0.00000 -1.56938 -0.00596
|
|
192 18F 0 0.01506 0.00000 0.20523 0.00000 0.00000
|
|
193 18F+1 0.00000 -0.04547 0.00000 0.02060 -0.03312
|
|
194 18F-1 0.00000 0.10320 0.00000 0.10899 0.36478
|
|
195 18F+2 -0.01137 0.00000 0.27712 0.00000 0.00000
|
|
196 18F-2 0.02964 0.00000 -0.01753 0.00000 0.00000
|
|
197 18F+3 0.00000 -0.06841 0.00000 0.26203 -0.00849
|
|
198 18F-3 0.00000 0.01162 0.00000 -0.04099 0.51824
|
|
199 19F 0 -0.01267 0.00000 0.32723 0.00000 0.00000
|
|
200 19F+1 0.00000 0.01215 0.00000 0.16887 0.01824
|
|
201 19F-1 0.00000 -0.06059 0.00000 -0.05907 0.50818
|
|
202 19F+2 0.01273 0.00000 0.41285 0.00000 0.00000
|
|
203 19F-2 -0.05234 0.00000 0.02008 0.00000 0.00000
|
|
204 19F+3 0.00000 -0.02681 0.00000 0.54085 -0.05345
|
|
205 19F-3 0.00000 0.08561 0.00000 0.10079 0.66672
|
|
206 20F 0 0.00527 0.00000 -0.16805 0.00000 0.00000
|
|
207 20F+1 0.00000 -0.00270 0.00000 -0.07801 -0.01155
|
|
208 20F-1 0.00000 0.03177 0.00000 0.02284 -0.22817
|
|
209 20F+2 -0.00665 0.00000 -0.21285 0.00000 0.00000
|
|
210 20F-2 0.02623 0.00000 -0.00952 0.00000 0.00000
|
|
211 20F+3 0.00000 0.01935 0.00000 -0.26129 0.01293
|
|
212 20F-3 0.00000 -0.03513 0.00000 -0.04490 -0.29718
|
|
213 21G 0 0.00000 -0.01166 0.00000 -0.03512 -0.19062
|
|
214 21G+1 -0.00280 0.00000 0.00335 0.00000 0.00000
|
|
215 21G-1 0.01361 0.00000 0.34915 0.00000 0.00000
|
|
216 21G+2 0.00000 -0.01214 0.00000 -0.02333 -0.27168
|
|
217 21G-2 0.00000 -0.04322 0.00000 0.10534 -0.01445
|
|
218 21G+3 0.01052 0.00000 0.00285 0.00000 0.00000
|
|
219 21G-3 -0.00584 0.00000 0.31999 0.00000 0.00000
|
|
220 21G+4 0.00000 -0.03462 0.00000 -0.00847 -0.40403
|
|
221 21G-4 0.00000 -0.05560 0.00000 0.41343 -0.02343
|
|
222 22G 0 0.00000 0.00865 0.00000 0.02014 0.00841
|
|
223 22G+1 0.00622 0.00000 -0.00356 0.00000 0.00000
|
|
224 22G-1 -0.00771 0.00000 -0.04867 0.00000 0.00000
|
|
225 22G+2 0.00000 0.00374 0.00000 0.00605 0.00373
|
|
226 22G-2 0.00000 0.01791 0.00000 0.01052 0.00332
|
|
227 22G+3 0.00319 0.00000 -0.00467 0.00000 0.00000
|
|
228 22G-3 0.00751 0.00000 -0.05105 0.00000 0.00000
|
|
229 22G+4 0.00000 -0.00664 0.00000 -0.02710 0.02730
|
|
230 22G-4 0.00000 0.00585 0.00000 -0.05969 -0.01312
|
|
231 23H 0 -0.00484 0.00000 -0.11791 0.00000 0.00000
|
|
232 23H+1 0.00000 0.00732 0.00000 -0.01825 -0.00255
|
|
233 23H-1 0.00000 0.00512 0.00000 -0.00847 -0.12985
|
|
234 23H+2 -0.00474 0.00000 -0.16322 0.00000 0.00000
|
|
235 23H-2 0.00492 0.00000 -0.00096 0.00000 0.00000
|
|
236 23H+3 0.00000 0.02080 0.00000 -0.07239 -0.00404
|
|
237 23H-3 0.00000 0.00282 0.00000 -0.00519 -0.12946
|
|
238 23H+4 -0.00284 0.00000 -0.14526 0.00000 0.00000
|
|
239 23H-4 0.01601 0.00000 -0.00415 0.00000 0.00000
|
|
240 23H+5 0.00000 0.03753 0.00000 -0.20182 0.02128
|
|
241 23H-5 0.00000 -0.02569 0.00000 -0.03573 -0.17965
|
|
176 177 178 179 180
|
|
V V V V V
|
|
Eigenvalues -- 12.25716 12.35316 12.40151 12.50726 12.56301
|
|
1 1 O 1S 0.07613 0.00000 0.00043 0.00000 0.00000
|
|
2 2S -1.26262 0.00000 -0.02111 0.00000 0.00000
|
|
3 3S -5.22052 0.00000 -0.09220 0.00000 0.00000
|
|
4 4S 9.29838 0.00000 0.23133 0.00000 0.00000
|
|
5 5S -0.82327 0.00000 -0.44366 0.00000 0.00000
|
|
6 6S -4.37107 0.00000 -0.24182 0.00000 0.00000
|
|
7 7PX -0.03857 0.00000 -0.01368 0.00000 0.00000
|
|
8 7PY -0.12584 0.00000 0.00893 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00376 0.00000 -0.00280 0.01015
|
|
10 8PX 0.16896 0.00000 0.01509 0.00000 0.00000
|
|
11 8PY 0.06376 0.00000 -0.00666 0.00000 0.00000
|
|
12 8PZ 0.00000 -0.00046 0.00000 -0.01222 -0.01078
|
|
13 9PX -3.79743 0.00000 -0.02311 0.00000 0.00000
|
|
14 9PY 0.11952 0.00000 -0.09281 0.00000 0.00000
|
|
15 9PZ 0.00000 -0.02506 0.00000 0.08153 0.00928
|
|
16 10PX 0.26794 0.00000 0.50538 0.00000 0.00000
|
|
17 10PY 4.91450 0.00000 0.38295 0.00000 0.00000
|
|
18 10PZ 0.00000 0.12944 0.00000 -0.22656 0.05526
|
|
19 11PX -0.11927 0.00000 0.01832 0.00000 0.00000
|
|
20 11PY 0.79209 0.00000 0.03676 0.00000 0.00000
|
|
21 11PZ 0.00000 0.01520 0.00000 -0.06227 0.02642
|
|
22 12D 0 0.01483 0.00000 0.00560 0.00000 0.00000
|
|
23 12D+1 0.00000 -0.00075 0.00000 -0.00287 -0.00020
|
|
24 12D-1 0.00000 -0.00452 0.00000 -0.01534 -0.00009
|
|
25 12D+2 -0.00693 0.00000 -0.00004 0.00000 0.00000
|
|
26 12D-2 0.00678 0.00000 -0.00087 0.00000 0.00000
|
|
27 13D 0 -0.40108 0.00000 -0.01073 0.00000 0.00000
|
|
28 13D+1 0.00000 -0.00422 0.00000 0.00934 0.00178
|
|
29 13D-1 0.00000 -0.00539 0.00000 -0.05477 -0.01673
|
|
30 13D+2 -0.10788 0.00000 -0.01832 0.00000 0.00000
|
|
31 13D-2 -0.22083 0.00000 0.02792 0.00000 0.00000
|
|
32 14D 0 -0.00952 0.00000 0.02732 0.00000 0.00000
|
|
33 14D+1 0.00000 0.02084 0.00000 -0.03519 -0.00203
|
|
34 14D-1 0.00000 0.02275 0.00000 0.12828 0.01420
|
|
35 14D+2 1.42810 0.00000 0.02694 0.00000 0.00000
|
|
36 14D-2 -0.01284 0.00000 0.03086 0.00000 0.00000
|
|
37 15D 0 1.40101 0.00000 0.07036 0.00000 0.00000
|
|
38 15D+1 0.00000 -0.08462 0.00000 0.14744 -0.11266
|
|
39 15D-1 0.00000 -0.04773 0.00000 0.36304 -0.03538
|
|
40 15D+2 1.25845 0.00000 -0.00345 0.00000 0.00000
|
|
41 15D-2 0.67888 0.00000 -0.41992 0.00000 0.00000
|
|
42 16F 0 0.00000 -0.00908 0.00000 0.00310 0.00002
|
|
43 16F+1 0.00930 0.00000 -0.00435 0.00000 0.00000
|
|
44 16F-1 -0.01640 0.00000 -0.01033 0.00000 0.00000
|
|
45 16F+2 0.00000 -0.00919 0.00000 0.00387 -0.00215
|
|
46 16F-2 0.00000 0.00280 0.00000 0.01325 -0.00306
|
|
47 16F+3 -0.01049 0.00000 -0.00771 0.00000 0.00000
|
|
48 16F-3 -0.01241 0.00000 -0.01211 0.00000 0.00000
|
|
49 17F 0 0.00000 -0.05220 0.00000 -0.02042 -0.01763
|
|
50 17F+1 0.11742 0.00000 -0.02962 0.00000 0.00000
|
|
51 17F-1 -0.02007 0.00000 -0.05537 0.00000 0.00000
|
|
52 17F+2 0.00000 -0.02688 0.00000 0.05412 -0.03013
|
|
53 17F-2 0.00000 0.02489 0.00000 0.17259 -0.04846
|
|
54 17F+3 -0.23821 0.00000 0.02426 0.00000 0.00000
|
|
55 17F-3 0.07677 0.00000 -0.02139 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00163 0.00000 0.06699 0.00827
|
|
57 18F+1 -0.23304 0.00000 -0.02917 0.00000 0.00000
|
|
58 18F-1 -0.40255 0.00000 -0.00998 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00127 0.00000 -0.03488 0.08982
|
|
60 18F-2 0.00000 0.01069 0.00000 -0.38320 0.12524
|
|
61 18F+3 0.40039 0.00000 -0.20911 0.00000 0.00000
|
|
62 18F-3 -1.09058 0.00000 0.02348 0.00000 0.00000
|
|
63 19G 0 0.01686 0.00000 0.01437 0.00000 0.00000
|
|
64 19G+1 0.00000 -0.01692 0.00000 -0.00760 -0.00248
|
|
65 19G-1 0.00000 -0.00355 0.00000 -0.03692 -0.00438
|
|
66 19G+2 -0.01137 0.00000 -0.02696 0.00000 0.00000
|
|
67 19G-2 0.00625 0.00000 -0.01259 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00910 0.00000 0.04862 -0.00420
|
|
69 19G-3 0.00000 0.03043 0.00000 0.05414 -0.01424
|
|
70 19G+4 0.00184 0.00000 -0.00334 0.00000 0.00000
|
|
71 19G-4 -0.00117 0.00000 0.02964 0.00000 0.00000
|
|
72 20G 0 -0.16573 0.00000 -0.04657 0.00000 0.00000
|
|
73 20G+1 0.00000 0.10590 0.00000 -0.01386 0.03330
|
|
74 20G-1 0.00000 0.01201 0.00000 -0.03503 -0.08373
|
|
75 20G+2 -0.05294 0.00000 0.04218 0.00000 0.00000
|
|
76 20G-2 -0.09230 0.00000 0.14756 0.00000 0.00000
|
|
77 20G+3 0.00000 0.08657 0.00000 -0.08295 0.03087
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78 20G-3 0.00000 -0.08097 0.00000 -0.05631 -0.06123
|
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79 20G+4 -0.24927 0.00000 0.05893 0.00000 0.00000
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80 20G-4 0.12825 0.00000 0.07991 0.00000 0.00000
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81 21H 0 0.00000 -0.18902 0.00000 0.05666 -0.04791
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82 21H+1 -0.00752 0.00000 -0.16474 0.00000 0.00000
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83 21H-1 -0.03306 0.00000 -0.11665 0.00000 0.00000
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84 21H+2 0.00000 0.14390 0.00000 0.06442 -0.03441
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85 21H-2 0.00000 0.05429 0.00000 0.12759 -0.19184
|
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86 21H+3 0.03005 0.00000 0.13792 0.00000 0.00000
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|
87 21H-3 -0.07493 0.00000 0.24529 0.00000 0.00000
|
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88 21H+4 0.00000 0.11950 0.00000 -0.29575 0.01396
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89 21H-4 0.00000 -0.25219 0.00000 -0.18681 -0.08988
|
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90 21H+5 0.04357 0.00000 0.10294 0.00000 0.00000
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91 21H-5 -0.09013 0.00000 -0.02144 0.00000 0.00000
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|
92 2 H 1S -0.38252 0.00000 -0.02814 0.00000 0.00000
|
|
93 2S 2.46996 0.00000 -0.05164 0.00000 0.00000
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|
94 3S -4.84578 0.00000 0.35505 0.00000 0.00000
|
|
95 4S -0.96936 0.00000 -0.16453 0.00000 0.00000
|
|
96 5S -0.28527 0.00000 0.02219 0.00000 0.00000
|
|
97 6PX -0.02707 0.00000 -0.00416 0.00000 0.00000
|
|
98 6PY 0.00131 0.00000 -0.01729 0.00000 0.00000
|
|
99 6PZ 0.00000 0.00117 0.00000 -0.00920 0.00063
|
|
100 7PX 0.71415 0.00000 -0.00656 0.00000 0.00000
|
|
101 7PY -0.20231 0.00000 0.07181 0.00000 0.00000
|
|
102 7PZ 0.00000 0.01737 0.00000 -0.01784 0.01924
|
|
103 8PX -4.21303 0.00000 0.16252 0.00000 0.00000
|
|
104 8PY 1.40189 0.00000 -0.16369 0.00000 0.00000
|
|
105 8PZ 0.00000 -0.05565 0.00000 0.00310 -0.07497
|
|
106 9PX -1.51697 0.00000 -0.05806 0.00000 0.00000
|
|
107 9PY 0.64411 0.00000 0.04504 0.00000 0.00000
|
|
108 9PZ 0.00000 -0.00498 0.00000 0.04954 -0.03051
|
|
109 10D 0 -0.13207 0.00000 -0.16344 0.00000 0.00000
|
|
110 10D+1 0.00000 0.00481 0.00000 0.05189 -0.02979
|
|
111 10D-1 0.00000 0.15543 0.00000 0.28770 0.00961
|
|
112 10D+2 0.02034 0.00000 -0.16892 0.00000 0.00000
|
|
113 10D-2 -0.01048 0.00000 -0.07237 0.00000 0.00000
|
|
114 11D 0 0.70200 0.00000 0.07561 0.00000 0.00000
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|
115 11D+1 0.00000 -0.00185 0.00000 -0.07882 0.02572
|
|
116 11D-1 0.00000 -0.10512 0.00000 -0.25545 0.01907
|
|
117 11D+2 -0.88367 0.00000 0.14105 0.00000 0.00000
|
|
118 11D-2 0.53726 0.00000 0.07161 0.00000 0.00000
|
|
119 12D 0 1.12957 0.00000 0.00964 0.00000 0.00000
|
|
120 12D+1 0.00000 -0.01993 0.00000 -0.01545 -0.03377
|
|
121 12D-1 0.00000 -0.00343 0.00000 -0.17242 0.05535
|
|
122 12D+2 -1.49182 0.00000 0.01801 0.00000 0.00000
|
|
123 12D-2 1.08282 0.00000 -0.04162 0.00000 0.00000
|
|
124 13F 0 0.00000 0.59650 0.00000 -0.24921 0.11507
|
|
125 13F+1 -0.25536 0.00000 -0.06176 0.00000 0.00000
|
|
126 13F-1 0.02051 0.00000 0.71021 0.00000 0.00000
|
|
127 13F+2 0.00000 0.53554 0.00000 0.20790 0.01538
|
|
128 13F-2 0.00000 0.05524 0.00000 0.91556 -0.16241
|
|
129 13F+3 0.05511 0.00000 -0.07707 0.00000 0.00000
|
|
130 13F-3 -0.05274 0.00000 0.22216 0.00000 0.00000
|
|
131 14F 0 0.00000 -0.27511 0.00000 0.11613 -0.05326
|
|
132 14F+1 0.79425 0.00000 0.03467 0.00000 0.00000
|
|
133 14F-1 -0.19148 0.00000 -0.33866 0.00000 0.00000
|
|
134 14F+2 0.00000 -0.25289 0.00000 -0.18073 0.00576
|
|
135 14F-2 0.00000 -0.04573 0.00000 -0.58057 0.11930
|
|
136 14F+3 -0.57923 0.00000 0.06231 0.00000 0.00000
|
|
137 14F-3 0.62264 0.00000 -0.09713 0.00000 0.00000
|
|
138 15G 0 -0.14395 0.00000 0.24522 0.00000 0.00000
|
|
139 15G+1 0.00000 0.29899 0.00000 -0.00968 0.29613
|
|
140 15G-1 0.00000 -0.24490 0.00000 0.14312 0.82993
|
|
141 15G+2 -0.02452 0.00000 0.36216 0.00000 0.00000
|
|
142 15G-2 -0.01678 0.00000 0.33909 0.00000 0.00000
|
|
143 15G+3 0.00000 0.28278 0.00000 0.02855 0.29455
|
|
144 15G-3 0.00000 -0.26051 0.00000 0.14119 0.18361
|
|
145 15G+4 -0.10173 0.00000 0.13091 0.00000 0.00000
|
|
146 15G-4 0.11281 0.00000 0.10616 0.00000 0.00000
|
|
147 3 Cl 1S 0.01360 0.00000 0.00348 0.00000 0.00000
|
|
148 2S -0.00726 0.00000 -0.00263 0.00000 0.00000
|
|
149 3S 0.29335 0.00000 0.06937 0.00000 0.00000
|
|
150 4S 1.33326 0.00000 0.25142 0.00000 0.00000
|
|
151 5S -4.30528 0.00000 -0.51884 0.00000 0.00000
|
|
152 6S 5.36877 0.00000 0.48419 0.00000 0.00000
|
|
153 7S 3.05669 0.00000 0.15391 0.00000 0.00000
|
|
154 8PX 0.00147 0.00000 -0.00421 0.00000 0.00000
|
|
155 8PY 0.04305 0.00000 0.00495 0.00000 0.00000
|
|
156 8PZ 0.00000 0.00111 0.00000 0.00207 0.00229
|
|
157 9PX -0.00298 0.00000 0.00529 0.00000 0.00000
|
|
158 9PY -0.07978 0.00000 -0.00559 0.00000 0.00000
|
|
159 9PZ 0.00000 -0.00226 0.00000 -0.00287 -0.00357
|
|
160 10PX -0.03017 0.00000 0.03599 0.00000 0.00000
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|
161 10PY -0.72510 0.00000 -0.03561 0.00000 0.00000
|
|
162 10PZ 0.00000 -0.02475 0.00000 -0.02205 -0.03343
|
|
163 11PX 0.04887 0.00000 0.04465 0.00000 0.00000
|
|
164 11PY 0.40656 0.00000 -0.05524 0.00000 0.00000
|
|
165 11PZ 0.00000 0.07015 0.00000 -0.00575 0.05733
|
|
166 12PX 0.05039 0.00000 -0.35518 0.00000 0.00000
|
|
167 12PY 5.68980 0.00000 0.44012 0.00000 0.00000
|
|
168 12PZ 0.00000 -0.10076 0.00000 0.16195 -0.02792
|
|
169 13PX -0.03283 0.00000 0.01256 0.00000 0.00000
|
|
170 13PY 0.39507 0.00000 -0.00177 0.00000 0.00000
|
|
171 13PZ 0.00000 0.00103 0.00000 0.01930 -0.00806
|
|
172 14D 0 -1.37699 0.00000 -0.10103 0.00000 0.00000
|
|
173 14D+1 0.00000 0.03332 0.00000 -0.03722 0.02842
|
|
174 14D-1 0.00000 -0.10351 0.00000 0.16110 -0.05083
|
|
175 14D+2 -2.30022 0.00000 -0.13989 0.00000 0.00000
|
|
176 14D-2 0.02765 0.00000 -0.28101 0.00000 0.00000
|
|
177 15D 0 -0.92114 0.00000 -0.08538 0.00000 0.00000
|
|
178 15D+1 0.00000 0.01664 0.00000 -0.02713 0.01590
|
|
179 15D-1 0.00000 0.03119 0.00000 0.08813 0.09863
|
|
180 15D+2 -1.59736 0.00000 -0.11188 0.00000 0.00000
|
|
181 15D-2 0.12537 0.00000 -0.24815 0.00000 0.00000
|
|
182 16D 0 0.71115 0.00000 0.10490 0.00000 0.00000
|
|
183 16D+1 0.00000 -0.03706 0.00000 0.03225 -0.02786
|
|
184 16D-1 0.00000 0.00111 0.00000 -0.09354 -0.07808
|
|
185 16D+2 1.22509 0.00000 0.12479 0.00000 0.00000
|
|
186 16D-2 -0.08708 0.00000 0.28325 0.00000 0.00000
|
|
187 17D 0 -0.37553 0.00000 -0.06440 0.00000 0.00000
|
|
188 17D+1 0.00000 0.02554 0.00000 -0.01866 0.01822
|
|
189 17D-1 0.00000 -0.00535 0.00000 0.05187 0.04100
|
|
190 17D+2 -0.64487 0.00000 -0.07434 0.00000 0.00000
|
|
191 17D-2 0.04588 0.00000 -0.16844 0.00000 0.00000
|
|
192 18F 0 0.00000 0.06854 0.00000 -0.04645 0.03104
|
|
193 18F+1 -0.03141 0.00000 0.05960 0.00000 0.00000
|
|
194 18F-1 -0.67070 0.00000 -0.05206 0.00000 0.00000
|
|
195 18F+2 0.00000 0.05499 0.00000 -0.08733 0.03004
|
|
196 18F-2 0.00000 0.05016 0.00000 -0.06017 0.04495
|
|
197 18F+3 -0.02509 0.00000 0.18753 0.00000 0.00000
|
|
198 18F-3 -0.80021 0.00000 -0.03396 0.00000 0.00000
|
|
199 19F 0 0.00000 -0.02237 0.00000 -0.04713 -0.05511
|
|
200 19F+1 0.01027 0.00000 0.04603 0.00000 0.00000
|
|
201 19F-1 -0.51932 0.00000 -0.05552 0.00000 0.00000
|
|
202 19F+2 0.00000 -0.00994 0.00000 -0.06375 -0.06089
|
|
203 19F-2 0.00000 0.03149 0.00000 -0.02858 0.02531
|
|
204 19F+3 -0.08745 0.00000 0.18169 0.00000 0.00000
|
|
205 19F-3 -0.68437 0.00000 -0.02701 0.00000 0.00000
|
|
206 20F 0 0.00000 0.00101 0.00000 0.01681 0.01902
|
|
207 20F+1 -0.00952 0.00000 -0.02530 0.00000 0.00000
|
|
208 20F-1 0.14798 0.00000 0.03166 0.00000 0.00000
|
|
209 20F+2 0.00000 -0.00368 0.00000 0.03188 0.02043
|
|
210 20F-2 0.00000 -0.03009 0.00000 0.01561 -0.02218
|
|
211 20F+3 0.02478 0.00000 -0.09037 0.00000 0.00000
|
|
212 20F-3 0.19158 0.00000 0.00903 0.00000 0.00000
|
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213 21G 0 0.20275 0.00000 0.03034 0.00000 0.00000
|
|
214 21G+1 0.00000 -0.04055 0.00000 0.02389 -0.03537
|
|
215 21G-1 0.00000 0.05516 0.00000 -0.02302 0.00174
|
|
216 21G+2 0.30800 0.00000 0.02443 0.00000 0.00000
|
|
217 21G-2 -0.01158 0.00000 0.08379 0.00000 0.00000
|
|
218 21G+3 0.00000 -0.08302 0.00000 0.07984 -0.07418
|
|
219 21G-3 0.00000 0.01035 0.00000 -0.08711 -0.01067
|
|
220 21G+4 0.36852 0.00000 -0.01379 0.00000 0.00000
|
|
221 21G-4 -0.03945 0.00000 0.15813 0.00000 0.00000
|
|
222 22G 0 0.01542 0.00000 -0.00458 0.00000 0.00000
|
|
223 22G+1 0.00000 0.01736 0.00000 -0.00425 0.01722
|
|
224 22G-1 0.00000 -0.02846 0.00000 -0.02427 -0.02599
|
|
225 22G+2 0.02072 0.00000 0.00067 0.00000 0.00000
|
|
226 22G-2 -0.00184 0.00000 -0.01339 0.00000 0.00000
|
|
227 22G+3 0.00000 0.03059 0.00000 -0.02027 0.02948
|
|
228 22G-3 0.00000 -0.00243 0.00000 0.02011 -0.01219
|
|
229 22G+4 0.05589 0.00000 0.01029 0.00000 0.00000
|
|
230 22G-4 -0.01198 0.00000 -0.00389 0.00000 0.00000
|
|
231 23H 0 0.00000 -0.01698 0.00000 0.00513 0.01319
|
|
232 23H+1 -0.00245 0.00000 -0.02007 0.00000 0.00000
|
|
233 23H-1 0.06550 0.00000 0.02055 0.00000 0.00000
|
|
234 23H+2 0.00000 -0.01436 0.00000 0.02204 0.01969
|
|
235 23H-2 0.00000 -0.04087 0.00000 0.01570 -0.02819
|
|
236 23H+3 -0.00363 0.00000 -0.05195 0.00000 0.00000
|
|
237 23H-3 0.07526 0.00000 0.00570 0.00000 0.00000
|
|
238 23H+4 0.00000 0.00266 0.00000 0.05471 0.01753
|
|
239 23H-4 0.00000 -0.05790 0.00000 0.03834 -0.04264
|
|
240 23H+5 0.02245 0.00000 -0.07647 0.00000 0.00000
|
|
241 23H-5 0.10036 0.00000 -0.02003 0.00000 0.00000
|
|
181 182 183 184 185
|
|
V V V V V
|
|
Eigenvalues -- 12.57826 12.61664 12.84772 12.86417 13.03011
|
|
1 1 O 1S 0.01143 0.00862 0.00000 0.00591 0.00000
|
|
2 2S -0.17614 -0.23973 0.00000 0.10690 0.00000
|
|
3 3S -0.74330 -1.04204 0.00000 0.50424 0.00000
|
|
4 4S 1.38036 1.99727 0.00000 -0.81773 0.00000
|
|
5 5S -0.17121 -0.27961 0.00000 -0.91820 0.00000
|
|
6 6S -0.84584 -1.55801 0.00000 0.12511 0.00000
|
|
7 7PX 0.00756 -0.08173 0.00000 0.19981 0.00000
|
|
8 7PY -0.05185 0.00618 0.00000 -0.01907 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00629 0.00000 -0.06774
|
|
10 8PX -0.00388 0.10402 0.00000 -0.27240 0.00000
|
|
11 8PY 0.04336 0.04587 0.00000 0.01217 0.00000
|
|
12 8PZ 0.00000 0.00000 -0.01123 0.00000 0.05936
|
|
13 9PX -0.43772 -0.71442 0.00000 0.75772 0.00000
|
|
14 9PY 0.00516 -0.41341 0.00000 0.06966 0.00000
|
|
15 9PZ 0.00000 0.00000 0.02100 0.00000 0.35784
|
|
16 10PX -0.28262 0.00742 0.00000 1.08097 0.00000
|
|
17 10PY 0.75657 2.25840 0.00000 -1.41628 0.00000
|
|
18 10PZ 0.00000 0.00000 -0.01593 0.00000 -0.09183
|
|
19 11PX -0.02750 -0.10462 0.00000 0.22859 0.00000
|
|
20 11PY 0.13310 0.51844 0.00000 -0.29871 0.00000
|
|
21 11PZ 0.00000 0.00000 -0.00198 0.00000 -0.01505
|
|
22 12D 0 -0.00092 -0.00708 0.00000 -0.00280 0.00000
|
|
23 12D+1 0.00000 0.00000 -0.00289 0.00000 0.04879
|
|
24 12D-1 0.00000 0.00000 -0.00407 0.00000 -0.01144
|
|
25 12D+2 0.00023 -0.01689 0.00000 0.01336 0.00000
|
|
26 12D-2 0.00237 0.00697 0.00000 -0.01300 0.00000
|
|
27 13D 0 -0.05976 -0.18883 0.00000 0.15841 0.00000
|
|
28 13D+1 0.00000 0.00000 -0.00593 0.00000 -0.01433
|
|
29 13D-1 0.00000 0.00000 -0.02049 0.00000 0.00036
|
|
30 13D+2 -0.04656 -0.03626 0.00000 -0.09543 0.00000
|
|
31 13D-2 -0.05546 -0.09918 0.00000 0.07573 0.00000
|
|
32 14D 0 0.01184 0.23589 0.00000 -0.05420 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00929 0.00000 -0.33157
|
|
34 14D-1 0.00000 0.00000 0.02601 0.00000 0.07413
|
|
35 14D+2 0.22753 0.32116 0.00000 -0.18832 0.00000
|
|
36 14D-2 0.00899 0.22929 0.00000 0.00935 0.00000
|
|
37 15D 0 0.22343 0.63479 0.00000 -0.14269 0.00000
|
|
38 15D+1 0.00000 0.00000 -0.02856 0.00000 0.09637
|
|
39 15D-1 0.00000 0.00000 0.07340 0.00000 -0.00120
|
|
40 15D+2 0.29284 1.08298 0.00000 -0.87863 0.00000
|
|
41 15D-2 0.46945 -0.35621 0.00000 -0.08181 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00117 0.00000 -0.00852
|
|
43 16F+1 0.00395 -0.00398 0.00000 0.03620 0.00000
|
|
44 16F-1 -0.00209 -0.00897 0.00000 -0.00450 0.00000
|
|
45 16F+2 0.00000 0.00000 -0.00322 0.00000 0.00805
|
|
46 16F-2 0.00000 0.00000 0.00096 0.00000 -0.00489
|
|
47 16F+3 0.00044 0.02654 0.00000 -0.03841 0.00000
|
|
48 16F-3 0.00515 -0.02147 0.00000 0.02594 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00222 0.00000 0.03005
|
|
50 17F+1 0.00006 0.15381 0.00000 -0.08719 0.00000
|
|
51 17F-1 0.02812 -0.01437 0.00000 0.01829 0.00000
|
|
52 17F+2 0.00000 0.00000 -0.00079 0.00000 -0.04547
|
|
53 17F-2 0.00000 0.00000 0.02111 0.00000 0.01671
|
|
54 17F+3 -0.07016 0.09513 0.00000 0.06729 0.00000
|
|
55 17F-3 0.01659 -0.02502 0.00000 -0.06838 0.00000
|
|
56 18F 0 0.00000 0.00000 0.11589 0.00000 -0.02896
|
|
57 18F+1 0.04352 -0.37212 0.00000 0.10457 0.00000
|
|
58 18F-1 -0.09324 -0.10296 0.00000 0.19306 0.00000
|
|
59 18F+2 0.00000 0.00000 0.12403 0.00000 0.08438
|
|
60 18F-2 0.00000 0.00000 -0.08694 0.00000 -0.01420
|
|
61 18F+3 0.24568 -0.41651 0.00000 0.05898 0.00000
|
|
62 18F-3 -0.26319 -0.41755 0.00000 0.35848 0.00000
|
|
63 19G 0 -0.00731 -0.04682 0.00000 0.01679 0.00000
|
|
64 19G+1 0.00000 0.00000 -0.00478 0.00000 0.10816
|
|
65 19G-1 0.00000 0.00000 -0.01000 0.00000 -0.02687
|
|
66 19G+2 -0.00154 0.03209 0.00000 -0.00976 0.00000
|
|
67 19G-2 0.00750 -0.01914 0.00000 0.00240 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00627 0.00000 -0.07367
|
|
69 19G-3 0.00000 0.00000 -0.00101 0.00000 0.05967
|
|
70 19G+4 -0.01347 0.02275 0.00000 0.01602 0.00000
|
|
71 19G-4 -0.01858 -0.02705 0.00000 0.00643 0.00000
|
|
72 20G 0 -0.07041 -0.04486 0.00000 0.04203 0.00000
|
|
73 20G+1 0.00000 0.00000 -0.11301 0.00000 -0.10737
|
|
74 20G-1 0.00000 0.00000 -0.00573 0.00000 0.01780
|
|
75 20G+2 -0.09356 -0.06939 0.00000 -0.03259 0.00000
|
|
76 20G-2 -0.07990 -0.00012 0.00000 -0.12039 0.00000
|
|
77 20G+3 0.00000 0.00000 -0.13459 0.00000 0.07679
|
|
78 20G-3 0.00000 0.00000 0.06188 0.00000 -0.07206
|
|
79 20G+4 -0.08438 -0.11293 0.00000 0.00849 0.00000
|
|
80 20G-4 -0.02333 0.17909 0.00000 -0.12902 0.00000
|
|
81 21H 0 0.00000 0.00000 0.13889 0.00000 0.24338
|
|
82 21H+1 -0.07871 0.21956 0.00000 -0.03433 0.00000
|
|
83 21H-1 0.06467 -0.10060 0.00000 0.12187 0.00000
|
|
84 21H+2 0.00000 0.00000 -0.02517 0.00000 -0.28856
|
|
85 21H-2 0.00000 0.00000 0.02732 0.00000 0.14819
|
|
86 21H+3 -0.19551 -0.09076 0.00000 -0.05327 0.00000
|
|
87 21H-3 -0.02682 0.08864 0.00000 -0.13926 0.00000
|
|
88 21H+4 0.00000 0.00000 -0.16622 0.00000 0.18312
|
|
89 21H-4 0.00000 0.00000 0.12421 0.00000 -0.21953
|
|
90 21H+5 -0.01544 -0.11007 0.00000 -0.10315 0.00000
|
|
91 21H-5 0.02783 0.18711 0.00000 -0.09580 0.00000
|
|
92 2 H 1S -0.02543 -0.14874 0.00000 0.26225 0.00000
|
|
93 2S 0.36274 0.66009 0.00000 -0.86411 0.00000
|
|
94 3S -0.75197 -1.28666 0.00000 2.44479 0.00000
|
|
95 4S 0.00612 -0.68323 0.00000 0.75909 0.00000
|
|
96 5S -0.06151 -0.12100 0.00000 0.12281 0.00000
|
|
97 6PX -0.00044 -0.03113 0.00000 0.01029 0.00000
|
|
98 6PY 0.01737 0.02255 0.00000 -0.02217 0.00000
|
|
99 6PZ 0.00000 0.00000 -0.00550 0.00000 0.12680
|
|
100 7PX 0.10575 0.24903 0.00000 -0.17505 0.00000
|
|
101 7PY -0.08917 -0.00506 0.00000 0.06256 0.00000
|
|
102 7PZ 0.00000 0.00000 0.01185 0.00000 -0.14791
|
|
103 8PX -0.59915 -0.74514 0.00000 1.09797 0.00000
|
|
104 8PY 0.33809 0.41355 0.00000 -0.49877 0.00000
|
|
105 8PZ 0.00000 0.00000 -0.05928 0.00000 -0.11614
|
|
106 9PX -0.15126 -0.60579 0.00000 0.66550 0.00000
|
|
107 9PY 0.08787 0.15219 0.00000 -0.10592 0.00000
|
|
108 9PZ 0.00000 0.00000 0.02555 0.00000 0.01953
|
|
109 10D 0 0.05266 0.22266 0.00000 -0.22959 0.00000
|
|
110 10D+1 0.00000 0.00000 -0.03817 0.00000 0.90846
|
|
111 10D-1 0.00000 0.00000 0.13601 0.00000 -0.16102
|
|
112 10D+2 0.11799 0.02752 0.00000 0.00939 0.00000
|
|
113 10D-2 0.09168 -0.03725 0.00000 -0.14830 0.00000
|
|
114 11D 0 0.07456 -0.13452 0.00000 0.05637 0.00000
|
|
115 11D+1 0.00000 0.00000 0.02373 0.00000 -0.89630
|
|
116 11D-1 0.00000 0.00000 -0.09176 0.00000 0.17234
|
|
117 11D+2 -0.19361 -0.09463 0.00000 0.11365 0.00000
|
|
118 11D-2 -0.01418 0.22526 0.00000 -0.00454 0.00000
|
|
119 12D 0 0.17001 0.06032 0.00000 -0.16027 0.00000
|
|
120 12D+1 0.00000 0.00000 -0.02382 0.00000 0.13636
|
|
121 12D-1 0.00000 0.00000 -0.02802 0.00000 -0.02198
|
|
122 12D+2 -0.17727 -0.40053 0.00000 0.33525 0.00000
|
|
123 12D-2 0.21355 0.30298 0.00000 -0.24939 0.00000
|
|
124 13F 0 0.00000 0.00000 0.67490 0.00000 -0.28917
|
|
125 13F+1 -0.07181 0.86200 0.00000 -0.17715 0.00000
|
|
126 13F-1 -0.16441 0.28710 0.00000 0.79374 0.00000
|
|
127 13F+2 0.00000 0.00000 0.49885 0.00000 0.42202
|
|
128 13F-2 0.00000 0.00000 -0.15459 0.00000 -0.18913
|
|
129 13F+3 0.05561 0.40321 0.00000 0.26572 0.00000
|
|
130 13F-3 -0.03015 -0.17757 0.00000 -0.00668 0.00000
|
|
131 14F 0 0.00000 0.00000 -0.37642 0.00000 0.26300
|
|
132 14F+1 0.14644 -0.44139 0.00000 0.03278 0.00000
|
|
133 14F-1 0.05444 -0.14526 0.00000 -0.43016 0.00000
|
|
134 14F+2 0.00000 0.00000 -0.28429 0.00000 -0.35668
|
|
135 14F-2 0.00000 0.00000 0.06784 0.00000 0.16583
|
|
136 14F+3 -0.09645 -0.33913 0.00000 -0.06066 0.00000
|
|
137 14F-3 0.08888 0.30262 0.00000 -0.08978 0.00000
|
|
138 15G 0 0.65052 -0.01638 0.00000 -0.02355 0.00000
|
|
139 15G+1 0.00000 0.00000 -0.39243 0.00000 0.12962
|
|
140 15G-1 0.00000 0.00000 0.14121 0.00000 -0.00408
|
|
141 15G+2 0.46779 0.04833 0.00000 -0.30607 0.00000
|
|
142 15G-2 -0.44870 -0.04332 0.00000 -0.44730 0.00000
|
|
143 15G+3 0.00000 0.00000 -0.34808 0.00000 -0.10046
|
|
144 15G-3 0.00000 0.00000 0.34400 0.00000 0.09926
|
|
145 15G+4 0.00831 0.03266 0.00000 -0.18099 0.00000
|
|
146 15G-4 -0.13430 0.01061 0.00000 -0.12570 0.00000
|
|
147 3 Cl 1S -0.00117 0.00047 0.00000 0.00082 0.00000
|
|
148 2S 0.00354 0.00444 0.00000 -0.00426 0.00000
|
|
149 3S -0.01794 0.01986 0.00000 0.01353 0.00000
|
|
150 4S 0.01469 0.22632 0.00000 -0.03213 0.00000
|
|
151 5S -0.45568 -1.37613 0.00000 0.60861 0.00000
|
|
152 6S 0.78520 2.23919 0.00000 -1.14487 0.00000
|
|
153 7S 0.51591 1.24316 0.00000 -0.72062 0.00000
|
|
154 8PX 0.00333 -0.00324 0.00000 0.00162 0.00000
|
|
155 8PY 0.00666 0.01932 0.00000 -0.00915 0.00000
|
|
156 8PZ 0.00000 0.00000 0.00333 0.00000 0.00116
|
|
157 9PX -0.00420 0.00553 0.00000 -0.00336 0.00000
|
|
158 9PY -0.01530 -0.03727 0.00000 0.01798 0.00000
|
|
159 9PZ 0.00000 0.00000 -0.00476 0.00000 -0.00156
|
|
160 10PX -0.03164 0.05135 0.00000 -0.03766 0.00000
|
|
161 10PY -0.15963 -0.38152 0.00000 0.19998 0.00000
|
|
162 10PZ 0.00000 0.00000 -0.04704 0.00000 -0.01524
|
|
163 11PX -0.02148 -0.03030 0.00000 0.10289 0.00000
|
|
164 11PY 0.19947 0.49264 0.00000 -0.30174 0.00000
|
|
165 11PZ 0.00000 0.00000 0.07987 0.00000 0.02336
|
|
166 12PX 0.27456 -0.26260 0.00000 -0.15723 0.00000
|
|
167 12PY 0.85287 2.16456 0.00000 -1.19005 0.00000
|
|
168 12PZ 0.00000 0.00000 -0.00174 0.00000 0.00465
|
|
169 13PX -0.01407 -0.00252 0.00000 -0.00879 0.00000
|
|
170 13PY 0.08149 0.16205 0.00000 -0.10699 0.00000
|
|
171 13PZ 0.00000 0.00000 -0.00481 0.00000 0.00280
|
|
172 14D 0 -0.20465 -0.46875 0.00000 0.26376 0.00000
|
|
173 14D+1 0.00000 0.00000 0.03912 0.00000 -0.00290
|
|
174 14D-1 0.00000 0.00000 -0.03198 0.00000 -0.00159
|
|
175 14D+2 -0.36608 -0.81694 0.00000 0.52128 0.00000
|
|
176 14D-2 0.22130 -0.22849 0.00000 -0.15457 0.00000
|
|
177 15D 0 -0.16122 -0.37154 0.00000 0.20294 0.00000
|
|
178 15D+1 0.00000 0.00000 -0.05869 0.00000 0.00847
|
|
179 15D-1 0.00000 0.00000 0.13554 0.00000 0.04277
|
|
180 15D+2 -0.27465 -0.73117 0.00000 0.36209 0.00000
|
|
181 15D-2 0.19975 -0.20772 0.00000 0.05369 0.00000
|
|
182 16D 0 0.08233 0.19530 0.00000 -0.09195 0.00000
|
|
183 16D+1 0.00000 0.00000 0.04909 0.00000 -0.01168
|
|
184 16D-1 0.00000 0.00000 -0.10193 0.00000 -0.03407
|
|
185 16D+2 0.14512 0.44983 0.00000 -0.19408 0.00000
|
|
186 16D-2 -0.21250 0.16469 0.00000 -0.00304 0.00000
|
|
187 17D 0 -0.03114 -0.08131 0.00000 0.03526 0.00000
|
|
188 17D+1 0.00000 0.00000 -0.02695 0.00000 0.00731
|
|
189 17D-1 0.00000 0.00000 0.05344 0.00000 0.01792
|
|
190 17D+2 -0.05679 -0.21082 0.00000 0.08486 0.00000
|
|
191 17D-2 0.12377 -0.08437 0.00000 -0.00886 0.00000
|
|
192 18F 0 0.00000 0.00000 0.04573 0.00000 0.02046
|
|
193 18F+1 -0.05301 0.05074 0.00000 0.04077 0.00000
|
|
194 18F-1 -0.08464 -0.17255 0.00000 0.10537 0.00000
|
|
195 18F+2 0.00000 0.00000 0.00826 0.00000 -0.00949
|
|
196 18F-2 0.00000 0.00000 0.06463 0.00000 -0.00344
|
|
197 18F+3 -0.14857 0.15273 0.00000 0.09521 0.00000
|
|
198 18F-3 -0.12680 -0.25112 0.00000 0.21657 0.00000
|
|
199 19F 0 0.00000 0.00000 -0.07247 0.00000 -0.03480
|
|
200 19F+1 -0.03170 0.02538 0.00000 -0.02495 0.00000
|
|
201 19F-1 -0.10804 -0.18891 0.00000 0.10264 0.00000
|
|
202 19F+2 0.00000 0.00000 -0.06962 0.00000 -0.01521
|
|
203 19F-2 0.00000 0.00000 -0.08603 0.00000 0.01794
|
|
204 19F+3 -0.15149 0.14172 0.00000 -0.03665 0.00000
|
|
205 19F-3 -0.13863 -0.33382 0.00000 0.14769 0.00000
|
|
206 20F 0 0.00000 0.00000 0.02183 0.00000 0.01390
|
|
207 20F+1 0.01833 -0.00629 0.00000 0.00447 0.00000
|
|
208 20F-1 0.01875 0.02150 0.00000 -0.01076 0.00000
|
|
209 20F+2 0.00000 0.00000 0.02613 0.00000 0.00528
|
|
210 20F-2 0.00000 0.00000 0.03539 0.00000 -0.01197
|
|
211 20F+3 0.07391 -0.04507 0.00000 -0.00549 0.00000
|
|
212 20F-3 0.02890 0.08698 0.00000 -0.03592 0.00000
|
|
213 21G 0 0.02234 0.01369 0.00000 -0.00146 0.00000
|
|
214 21G+1 0.00000 0.00000 -0.02234 0.00000 -0.00489
|
|
215 21G-1 0.00000 0.00000 0.02895 0.00000 0.00627
|
|
216 21G+2 0.05215 0.05474 0.00000 -0.05694 0.00000
|
|
217 21G-2 -0.07867 0.05869 0.00000 0.02291 0.00000
|
|
218 21G+3 0.00000 0.00000 -0.00552 0.00000 -0.01732
|
|
219 21G-3 0.00000 0.00000 -0.04952 0.00000 -0.02334
|
|
220 21G+4 0.08349 0.16100 0.00000 -0.12981 0.00000
|
|
221 21G-4 -0.12851 0.11944 0.00000 0.02861 0.00000
|
|
222 22G 0 0.02007 0.03720 0.00000 -0.02576 0.00000
|
|
223 22G+1 0.00000 0.00000 0.02416 0.00000 0.00053
|
|
224 22G-1 0.00000 0.00000 -0.04020 0.00000 -0.01055
|
|
225 22G+2 0.01617 0.04229 0.00000 -0.00532 0.00000
|
|
226 22G-2 0.02302 -0.00888 0.00000 -0.02671 0.00000
|
|
227 22G+3 0.00000 0.00000 0.02684 0.00000 0.00414
|
|
228 22G-3 0.00000 0.00000 0.01461 0.00000 0.00886
|
|
229 22G+4 0.01305 0.02925 0.00000 0.00974 0.00000
|
|
230 22G-4 0.00672 0.00136 0.00000 -0.04138 0.00000
|
|
231 23H 0 0.00000 0.00000 -0.00901 0.00000 -0.00192
|
|
232 23H+1 0.01664 -0.00712 0.00000 0.00195 0.00000
|
|
233 23H-1 0.02209 -0.00114 0.00000 0.00034 0.00000
|
|
234 23H+2 0.00000 0.00000 0.00499 0.00000 0.00143
|
|
235 23H-2 0.00000 0.00000 0.00662 0.00000 -0.00954
|
|
236 23H+3 0.04162 -0.02041 0.00000 0.01646 0.00000
|
|
237 23H-3 0.03020 0.02671 0.00000 -0.02685 0.00000
|
|
238 23H+4 0.00000 0.00000 0.03224 0.00000 0.00754
|
|
239 23H-4 0.00000 0.00000 0.03657 0.00000 -0.02229
|
|
240 23H+5 0.05506 -0.03299 0.00000 0.03091 0.00000
|
|
241 23H-5 0.04208 0.08566 0.00000 -0.04870 0.00000
|
|
186 187 188 189 190
|
|
V V V V V
|
|
Eigenvalues -- 13.09043 13.17425 13.63353 13.71243 13.75605
|
|
1 1 O 1S 0.02050 0.01483 0.00000 -0.00141 0.00000
|
|
2 2S -0.01903 0.05704 0.00000 -0.01222 0.00000
|
|
3 3S -0.02423 0.30303 0.00000 -0.08849 0.00000
|
|
4 4S 0.31352 -0.27263 0.00000 0.35981 0.00000
|
|
5 5S -1.55521 -1.66175 0.00000 -0.41576 0.00000
|
|
6 6S -1.58874 -1.07333 0.00000 0.09041 0.00000
|
|
7 7PX 0.32440 0.30029 0.00000 -0.00441 0.00000
|
|
8 7PY -0.02921 -0.10184 0.00000 0.07943 0.00000
|
|
9 7PZ 0.00000 0.00000 -0.04223 0.00000 -0.14609
|
|
10 8PX -0.47425 -0.44344 0.00000 -0.02081 0.00000
|
|
11 8PY 0.10975 0.14435 0.00000 -0.11734 0.00000
|
|
12 8PZ 0.00000 0.00000 0.05677 0.00000 0.21064
|
|
13 9PX 0.81988 1.05379 0.00000 0.04020 0.00000
|
|
14 9PY -0.67572 -0.01389 0.00000 0.45081 0.00000
|
|
15 9PZ 0.00000 0.00000 -0.21237 0.00000 -0.70350
|
|
16 10PX 0.77554 1.30931 0.00000 0.59769 0.00000
|
|
17 10PY 0.05687 -0.32682 0.00000 0.49098 0.00000
|
|
18 10PZ 0.00000 0.00000 -0.20321 0.00000 -0.56589
|
|
19 11PX 0.29923 0.20804 0.00000 -0.03913 0.00000
|
|
20 11PY 0.03055 -0.01563 0.00000 0.12881 0.00000
|
|
21 11PZ 0.00000 0.00000 -0.03884 0.00000 -0.14169
|
|
22 12D 0 -0.01506 -0.00915 0.00000 -0.00650 0.00000
|
|
23 12D+1 0.00000 0.00000 -0.00535 0.00000 -0.00690
|
|
24 12D-1 0.00000 0.00000 -0.00960 0.00000 0.00599
|
|
25 12D+2 -0.00816 0.02424 0.00000 -0.00342 0.00000
|
|
26 12D-2 -0.03715 0.03877 0.00000 0.00666 0.00000
|
|
27 13D 0 0.11520 0.15267 0.00000 -0.03768 0.00000
|
|
28 13D+1 0.00000 0.00000 0.09048 0.00000 0.20482
|
|
29 13D-1 0.00000 0.00000 -0.02134 0.00000 -0.04843
|
|
30 13D+2 -0.25818 -0.27933 0.00000 -0.06424 0.00000
|
|
31 13D-2 0.09258 0.14831 0.00000 -0.19458 0.00000
|
|
32 14D 0 0.07524 0.06644 0.00000 -0.00157 0.00000
|
|
33 14D+1 0.00000 0.00000 -0.02606 0.00000 0.18562
|
|
34 14D-1 0.00000 0.00000 -0.11523 0.00000 0.01517
|
|
35 14D+2 0.09919 -0.14034 0.00000 -0.06669 0.00000
|
|
36 14D-2 0.38129 -0.22100 0.00000 0.05687 0.00000
|
|
37 15D 0 0.18635 0.14873 0.00000 -0.06073 0.00000
|
|
38 15D+1 0.00000 0.00000 0.14244 0.00000 0.41158
|
|
39 15D-1 0.00000 0.00000 -0.25031 0.00000 0.00514
|
|
40 15D+2 0.13336 -0.11555 0.00000 -0.26344 0.00000
|
|
41 15D-2 0.00940 -0.39435 0.00000 -0.47727 0.00000
|
|
42 16F 0 0.00000 0.00000 -0.01449 0.00000 -0.04653
|
|
43 16F+1 0.05764 0.05776 0.00000 -0.01215 0.00000
|
|
44 16F-1 -0.01482 -0.01671 0.00000 0.01325 0.00000
|
|
45 16F+2 0.00000 0.00000 0.01212 0.00000 0.05567
|
|
46 16F-2 0.00000 0.00000 -0.02838 0.00000 -0.01958
|
|
47 16F+3 -0.05303 -0.05710 0.00000 -0.03454 0.00000
|
|
48 16F-3 0.05008 0.04178 0.00000 -0.04695 0.00000
|
|
49 17F 0 0.00000 0.00000 0.01732 0.00000 0.07534
|
|
50 17F+1 -0.10493 -0.09427 0.00000 0.08051 0.00000
|
|
51 17F-1 0.03153 0.02832 0.00000 -0.04426 0.00000
|
|
52 17F+2 0.00000 0.00000 0.03052 0.00000 -0.11260
|
|
53 17F-2 0.00000 0.00000 0.10386 0.00000 -0.00005
|
|
54 17F+3 0.20384 0.23081 0.00000 0.08716 0.00000
|
|
55 17F-3 -0.08672 -0.17391 0.00000 0.03499 0.00000
|
|
56 18F 0 0.00000 0.00000 -0.01197 0.00000 -0.03676
|
|
57 18F+1 0.05629 -0.04530 0.00000 0.05532 0.00000
|
|
58 18F-1 -0.07912 -0.03852 0.00000 -0.01138 0.00000
|
|
59 18F+2 0.00000 0.00000 0.09256 0.00000 0.02835
|
|
60 18F-2 0.00000 0.00000 0.16417 0.00000 -0.09401
|
|
61 18F+3 -0.31507 -0.60205 0.00000 -0.03707 0.00000
|
|
62 18F-3 -0.18829 0.19529 0.00000 -0.16078 0.00000
|
|
63 19G 0 -0.00894 -0.00058 0.00000 -0.02103 0.00000
|
|
64 19G+1 0.00000 0.00000 -0.00890 0.00000 0.00513
|
|
65 19G-1 0.00000 0.00000 -0.01198 0.00000 0.00391
|
|
66 19G+2 -0.01870 0.01033 0.00000 0.02343 0.00000
|
|
67 19G-2 -0.02935 0.04463 0.00000 -0.00579 0.00000
|
|
68 19G+3 0.00000 0.00000 0.02312 0.00000 -0.00985
|
|
69 19G-3 0.00000 0.00000 0.02914 0.00000 -0.01363
|
|
70 19G+4 0.08193 -0.05670 0.00000 -0.00143 0.00000
|
|
71 19G-4 0.03594 -0.05673 0.00000 -0.00542 0.00000
|
|
72 20G 0 0.00501 0.01449 0.00000 0.05437 0.00000
|
|
73 20G+1 0.00000 0.00000 0.04224 0.00000 0.08353
|
|
74 20G-1 0.00000 0.00000 0.03059 0.00000 -0.03867
|
|
75 20G+2 -0.01846 -0.02688 0.00000 -0.07323 0.00000
|
|
76 20G-2 0.07735 0.07016 0.00000 0.00009 0.00000
|
|
77 20G+3 0.00000 0.00000 -0.09744 0.00000 -0.03226
|
|
78 20G-3 0.00000 0.00000 -0.06951 0.00000 0.08059
|
|
79 20G+4 -0.07716 0.17591 0.00000 0.02236 0.00000
|
|
80 20G-4 0.00649 0.20498 0.00000 0.11810 0.00000
|
|
81 21H 0 0.00000 0.00000 -0.00097 0.00000 -0.00690
|
|
82 21H+1 0.03379 -0.00462 0.00000 0.06633 0.00000
|
|
83 21H-1 -0.09716 -0.02461 0.00000 -0.02513 0.00000
|
|
84 21H+2 0.00000 0.00000 0.02869 0.00000 0.02161
|
|
85 21H-2 0.00000 0.00000 0.01800 0.00000 -0.00236
|
|
86 21H+3 0.09441 -0.09396 0.00000 -0.05893 0.00000
|
|
87 21H-3 0.14862 -0.04054 0.00000 0.00370 0.00000
|
|
88 21H+4 0.00000 0.00000 -0.05240 0.00000 0.01391
|
|
89 21H-4 0.00000 0.00000 -0.03828 0.00000 0.03162
|
|
90 21H+5 -0.28093 0.27601 0.00000 0.03662 0.00000
|
|
91 21H-5 -0.05847 0.24962 0.00000 0.01185 0.00000
|
|
92 2 H 1S 0.42809 0.42257 0.00000 0.02243 0.00000
|
|
93 2S -0.99573 -1.27700 0.00000 -0.01256 0.00000
|
|
94 3S 1.95161 2.63826 0.00000 0.57082 0.00000
|
|
95 4S 1.58962 1.07407 0.00000 -0.77834 0.00000
|
|
96 5S 0.03204 0.08115 0.00000 0.03035 0.00000
|
|
97 6PX -0.02656 0.02352 0.00000 -0.03952 0.00000
|
|
98 6PY -0.04547 0.11500 0.00000 0.07877 0.00000
|
|
99 6PZ 0.00000 0.00000 -0.04279 0.00000 -0.10090
|
|
100 7PX -0.01484 -0.16522 0.00000 0.08324 0.00000
|
|
101 7PY 0.11319 0.00441 0.00000 0.05334 0.00000
|
|
102 7PZ 0.00000 0.00000 -0.03868 0.00000 -0.09827
|
|
103 8PX 1.01399 1.32747 0.00000 0.07301 0.00000
|
|
104 8PY 0.09298 -0.41884 0.00000 -0.28138 0.00000
|
|
105 8PZ 0.00000 0.00000 0.14713 0.00000 0.35376
|
|
106 9PX 0.92784 0.82616 0.00000 -0.39241 0.00000
|
|
107 9PY -0.44522 -0.34493 0.00000 -0.14668 0.00000
|
|
108 9PZ 0.00000 0.00000 0.17353 0.00000 0.72063
|
|
109 10D 0 0.09276 -0.20471 0.00000 0.83324 0.00000
|
|
110 10D+1 0.00000 0.00000 0.51905 0.00000 0.69442
|
|
111 10D-1 0.00000 0.00000 1.09013 0.00000 -0.56803
|
|
112 10D+2 0.15190 0.46896 0.00000 0.09733 0.00000
|
|
113 10D-2 -0.66470 0.47258 0.00000 -0.64171 0.00000
|
|
114 11D 0 -0.16082 -0.01277 0.00000 -0.78865 0.00000
|
|
115 11D+1 0.00000 0.00000 -0.51315 0.00000 -0.75667
|
|
116 11D-1 0.00000 0.00000 -0.97335 0.00000 0.55890
|
|
117 11D+2 0.18233 -0.16461 0.00000 -0.05699 0.00000
|
|
118 11D-2 0.65662 -0.52673 0.00000 0.65775 0.00000
|
|
119 12D 0 -0.26148 -0.39088 0.00000 0.61249 0.00000
|
|
120 12D+1 0.00000 0.00000 0.51455 0.00000 1.12589
|
|
121 12D-1 0.00000 0.00000 0.63219 0.00000 -0.55971
|
|
122 12D+2 0.20612 0.30176 0.00000 -0.08046 0.00000
|
|
123 12D-2 -0.20193 -0.17233 0.00000 -0.71981 0.00000
|
|
124 13F 0 0.00000 0.00000 0.08400 0.00000 0.45752
|
|
125 13F+1 -0.32219 -0.27311 0.00000 -0.26417 0.00000
|
|
126 13F-1 -0.09278 -0.05066 0.00000 0.02451 0.00000
|
|
127 13F+2 0.00000 0.00000 -0.42068 0.00000 -0.34756
|
|
128 13F-2 0.00000 0.00000 -0.30281 0.00000 0.36936
|
|
129 13F+3 0.19585 0.70462 0.00000 0.15537 0.00000
|
|
130 13F-3 -0.71137 -0.01923 0.00000 0.51849 0.00000
|
|
131 14F 0 0.00000 0.00000 -0.10896 0.00000 -0.52702
|
|
132 14F+1 0.11000 0.02394 0.00000 0.32695 0.00000
|
|
133 14F-1 0.05447 0.11551 0.00000 -0.00743 0.00000
|
|
134 14F+2 0.00000 0.00000 0.43031 0.00000 0.44461
|
|
135 14F-2 0.00000 0.00000 0.33943 0.00000 -0.44124
|
|
136 14F+3 0.01744 -0.43574 0.00000 -0.17530 0.00000
|
|
137 14F-3 0.52020 -0.11719 0.00000 -0.55716 0.00000
|
|
138 15G 0 0.00161 -0.04957 0.00000 -0.24787 0.00000
|
|
139 15G+1 0.00000 0.00000 -0.21065 0.00000 -0.49252
|
|
140 15G-1 0.00000 0.00000 -0.15158 0.00000 0.20343
|
|
141 15G+2 0.11625 0.05942 0.00000 0.26966 0.00000
|
|
142 15G-2 0.07116 0.25753 0.00000 0.06504 0.00000
|
|
143 15G+3 0.00000 0.00000 0.40494 0.00000 0.24705
|
|
144 15G-3 0.00000 0.00000 0.24367 0.00000 -0.39963
|
|
145 15G+4 0.25680 -0.03877 0.00000 -0.26284 0.00000
|
|
146 15G-4 0.08578 -0.07639 0.00000 -0.43970 0.00000
|
|
147 3 Cl 1S -0.00694 -0.00224 0.00000 0.00192 0.00000
|
|
148 2S 0.01793 0.00715 0.00000 -0.00539 0.00000
|
|
149 3S -0.15288 -0.05141 0.00000 0.04805 0.00000
|
|
150 4S -0.47911 -0.17074 0.00000 0.18495 0.00000
|
|
151 5S 0.45070 0.25674 0.00000 -0.36728 0.00000
|
|
152 6S 0.28530 -0.07271 0.00000 0.20651 0.00000
|
|
153 7S -0.31820 -0.25601 0.00000 0.34862 0.00000
|
|
154 8PX -0.00395 -0.00858 0.00000 0.00339 0.00000
|
|
155 8PY 0.01013 0.00273 0.00000 0.00053 0.00000
|
|
156 8PZ 0.00000 0.00000 -0.00091 0.00000 0.00116
|
|
157 9PX 0.00696 0.01192 0.00000 -0.00476 0.00000
|
|
158 9PY -0.02034 -0.00467 0.00000 -0.00012 0.00000
|
|
159 9PZ 0.00000 0.00000 0.00134 0.00000 -0.00163
|
|
160 10PX 0.08154 0.11548 0.00000 -0.06221 0.00000
|
|
161 10PY -0.24775 -0.05293 0.00000 0.00937 0.00000
|
|
162 10PZ 0.00000 0.00000 0.01653 0.00000 -0.02009
|
|
163 11PX -0.20769 -0.12372 0.00000 0.21809 0.00000
|
|
164 11PY 0.65191 0.16919 0.00000 -0.14107 0.00000
|
|
165 11PZ 0.00000 0.00000 -0.04259 0.00000 0.04977
|
|
166 12PX 0.19674 -0.26908 0.00000 -0.44233 0.00000
|
|
167 12PY -0.34073 -0.33277 0.00000 0.45337 0.00000
|
|
168 12PZ 0.00000 0.00000 0.01601 0.00000 -0.02309
|
|
169 13PX 0.00003 0.03320 0.00000 -0.00953 0.00000
|
|
170 13PY -0.06186 -0.05092 0.00000 0.05884 0.00000
|
|
171 13PZ 0.00000 0.00000 0.02213 0.00000 0.00436
|
|
172 14D 0 0.22064 0.12765 0.00000 -0.16128 0.00000
|
|
173 14D+1 0.00000 0.00000 -0.07513 0.00000 0.05909
|
|
174 14D-1 0.00000 0.00000 0.05528 0.00000 -0.04254
|
|
175 14D+2 0.16428 0.18232 0.00000 -0.14614 0.00000
|
|
176 14D-2 0.20252 -0.17646 0.00000 -0.44938 0.00000
|
|
177 15D 0 -0.17354 -0.01863 0.00000 0.00196 0.00000
|
|
178 15D+1 0.00000 0.00000 0.05994 0.00000 -0.04630
|
|
179 15D-1 0.00000 0.00000 -0.05111 0.00000 0.04613
|
|
180 15D+2 -0.25377 -0.04485 0.00000 -0.09303 0.00000
|
|
181 15D-2 -0.14968 -0.42585 0.00000 0.06140 0.00000
|
|
182 16D 0 0.03090 -0.00890 0.00000 0.01693 0.00000
|
|
183 16D+1 0.00000 0.00000 -0.03671 0.00000 0.02574
|
|
184 16D-1 0.00000 0.00000 0.02368 0.00000 -0.01928
|
|
185 16D+2 0.07466 0.02291 0.00000 0.07910 0.00000
|
|
186 16D-2 0.04348 0.33649 0.00000 0.00884 0.00000
|
|
187 17D 0 0.00171 0.01023 0.00000 -0.00946 0.00000
|
|
188 17D+1 0.00000 0.00000 0.01804 0.00000 -0.01215
|
|
189 17D-1 0.00000 0.00000 -0.01066 0.00000 0.00760
|
|
190 17D+2 -0.01779 -0.00915 0.00000 -0.03801 0.00000
|
|
191 17D-2 -0.01049 -0.16768 0.00000 -0.00989 0.00000
|
|
192 18F 0 0.00000 0.00000 -0.05803 0.00000 0.06860
|
|
193 18F+1 -0.05740 0.01850 0.00000 0.11944 0.00000
|
|
194 18F-1 0.16985 0.07347 0.00000 -0.08482 0.00000
|
|
195 18F+2 0.00000 0.00000 -0.00438 0.00000 -0.00157
|
|
196 18F-2 0.00000 0.00000 -0.11045 0.00000 0.06456
|
|
197 18F+3 -0.12154 0.12548 0.00000 0.29323 0.00000
|
|
198 18F-3 0.00833 0.09627 0.00000 0.01816 0.00000
|
|
199 19F 0 0.00000 0.00000 0.02802 0.00000 -0.03812
|
|
200 19F+1 0.02372 0.07661 0.00000 -0.03535 0.00000
|
|
201 19F-1 -0.07780 0.00154 0.00000 -0.02249 0.00000
|
|
202 19F+2 0.00000 0.00000 -0.00815 0.00000 -0.00880
|
|
203 19F-2 0.00000 0.00000 0.07648 0.00000 -0.03780
|
|
204 19F+3 0.07689 0.33891 0.00000 -0.02885 0.00000
|
|
205 19F-3 -0.08814 -0.05391 0.00000 -0.10264 0.00000
|
|
206 20F 0 0.00000 0.00000 -0.00512 0.00000 0.00915
|
|
207 20F+1 0.00221 -0.02228 0.00000 0.00712 0.00000
|
|
208 20F-1 -0.01389 -0.01328 0.00000 0.01374 0.00000
|
|
209 20F+2 0.00000 0.00000 0.00711 0.00000 0.00096
|
|
210 20F-2 0.00000 0.00000 -0.02482 0.00000 0.00796
|
|
211 20F+3 -0.00140 -0.12372 0.00000 -0.00397 0.00000
|
|
212 20F-3 0.01370 0.02839 0.00000 0.03177 0.00000
|
|
213 21G 0 -0.07779 -0.02684 0.00000 0.04622 0.00000
|
|
214 21G+1 0.00000 0.00000 0.03984 0.00000 -0.01741
|
|
215 21G-1 0.00000 0.00000 -0.05207 0.00000 0.04812
|
|
216 21G+2 -0.05667 -0.03300 0.00000 0.01836 0.00000
|
|
217 21G-2 -0.05074 0.03383 0.00000 0.08938 0.00000
|
|
218 21G+3 0.00000 0.00000 0.04966 0.00000 -0.03144
|
|
219 21G-3 0.00000 0.00000 0.01708 0.00000 -0.03938
|
|
220 21G+4 0.09325 -0.00672 0.00000 -0.00912 0.00000
|
|
221 21G-4 -0.01955 0.21514 0.00000 0.10806 0.00000
|
|
222 22G 0 0.04880 0.01471 0.00000 -0.01776 0.00000
|
|
223 22G+1 0.00000 0.00000 -0.02436 0.00000 0.00839
|
|
224 22G-1 0.00000 0.00000 0.02522 0.00000 -0.02550
|
|
225 22G+2 0.04258 0.02005 0.00000 0.00564 0.00000
|
|
226 22G-2 0.02963 0.03320 0.00000 -0.04142 0.00000
|
|
227 22G+3 0.00000 0.00000 -0.03158 0.00000 0.02031
|
|
228 22G-3 0.00000 0.00000 -0.01529 0.00000 0.01774
|
|
229 22G+4 -0.02536 0.00375 0.00000 0.03300 0.00000
|
|
230 22G-4 0.01550 0.02981 0.00000 -0.02942 0.00000
|
|
231 23H 0 0.00000 0.00000 0.01714 0.00000 -0.01355
|
|
232 23H+1 0.00995 -0.00407 0.00000 -0.01140 0.00000
|
|
233 23H-1 -0.02918 -0.01139 0.00000 0.01629 0.00000
|
|
234 23H+2 0.00000 0.00000 0.01165 0.00000 -0.00806
|
|
235 23H-2 0.00000 0.00000 0.01641 0.00000 -0.01016
|
|
236 23H+3 0.02001 -0.03076 0.00000 -0.01740 0.00000
|
|
237 23H-3 0.00257 0.00134 0.00000 -0.00245 0.00000
|
|
238 23H+4 0.00000 0.00000 -0.00461 0.00000 0.02194
|
|
239 23H-4 0.00000 0.00000 0.00172 0.00000 -0.00470
|
|
240 23H+5 0.01267 -0.14963 0.00000 -0.01001 0.00000
|
|
241 23H-5 0.05026 0.02708 0.00000 0.01147 0.00000
|
|
191 192 193 194 195
|
|
V V V V V
|
|
Eigenvalues -- 13.95928 14.03697 14.28155 14.32218 14.36247
|
|
1 1 O 1S -0.01872 -0.00123 0.00000 -0.00180 0.00000
|
|
2 2S 0.16955 -0.01178 0.00000 0.00909 0.00000
|
|
3 3S 0.52882 -0.08586 0.00000 0.02689 0.00000
|
|
4 4S 0.00377 0.37235 0.00000 -0.00343 0.00000
|
|
5 5S 0.44666 -0.25432 0.00000 -0.31653 0.00000
|
|
6 6S 0.83062 0.41668 0.00000 -0.18439 0.00000
|
|
7 7PX -0.12246 -0.08234 0.00000 -0.04087 0.00000
|
|
8 7PY 0.04269 -0.10457 0.00000 0.01571 0.00000
|
|
9 7PZ 0.00000 0.00000 -0.00593 0.00000 0.01255
|
|
10 8PX -0.13934 0.08120 0.00000 0.01760 0.00000
|
|
11 8PY -0.00199 0.17043 0.00000 -0.01863 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00883 0.00000 -0.02465
|
|
13 9PX 0.14201 -0.28512 0.00000 0.17048 0.00000
|
|
14 9PY 0.15048 -0.47684 0.00000 0.03346 0.00000
|
|
15 9PZ 0.00000 0.00000 -0.01961 0.00000 0.07240
|
|
16 10PX 0.41021 1.16240 0.00000 -0.21550 0.00000
|
|
17 10PY -0.72381 -0.98473 0.00000 0.15089 0.00000
|
|
18 10PZ 0.00000 0.00000 0.03770 0.00000 -0.15275
|
|
19 11PX -0.13993 -0.04944 0.00000 -0.00099 0.00000
|
|
20 11PY -0.00725 -0.16104 0.00000 0.00004 0.00000
|
|
21 11PZ 0.00000 0.00000 0.01854 0.00000 -0.01272
|
|
22 12D 0 0.02264 -0.00178 0.00000 -0.00421 0.00000
|
|
23 12D+1 0.00000 0.00000 -0.00228 0.00000 -0.00157
|
|
24 12D-1 0.00000 0.00000 -0.01051 0.00000 -0.00715
|
|
25 12D+2 -0.02296 -0.00575 0.00000 -0.01735 0.00000
|
|
26 12D-2 0.01345 0.00843 0.00000 0.00572 0.00000
|
|
27 13D 0 -0.05747 0.01849 0.00000 0.03995 0.00000
|
|
28 13D+1 0.00000 0.00000 0.02092 0.00000 0.00022
|
|
29 13D-1 0.00000 0.00000 0.08323 0.00000 -0.03794
|
|
30 13D+2 0.18650 0.14227 0.00000 -0.00028 0.00000
|
|
31 13D-2 -0.05052 0.10185 0.00000 -0.04256 0.00000
|
|
32 14D 0 0.11366 -0.18340 0.00000 -0.22691 0.00000
|
|
33 14D+1 0.00000 0.00000 -0.07792 0.00000 -0.01272
|
|
34 14D-1 0.00000 0.00000 -0.40865 0.00000 0.09303
|
|
35 14D+2 -0.34024 -0.15849 0.00000 -0.14143 0.00000
|
|
36 14D-2 0.04735 0.25536 0.00000 0.04239 0.00000
|
|
37 15D 0 0.02096 0.04713 0.00000 -0.06435 0.00000
|
|
38 15D+1 0.00000 0.00000 -0.08108 0.00000 0.04097
|
|
39 15D-1 0.00000 0.00000 -0.08781 0.00000 0.17084
|
|
40 15D+2 -0.49586 -0.71765 0.00000 0.23262 0.00000
|
|
41 15D-2 0.05418 0.02344 0.00000 0.16514 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00084 0.00000 -0.00105
|
|
43 16F+1 0.00379 -0.01437 0.00000 -0.00916 0.00000
|
|
44 16F-1 0.00339 -0.00667 0.00000 0.00068 0.00000
|
|
45 16F+2 0.00000 0.00000 -0.00574 0.00000 0.00436
|
|
46 16F-2 0.00000 0.00000 -0.01890 0.00000 0.00924
|
|
47 16F+3 0.00325 0.03078 0.00000 -0.02008 0.00000
|
|
48 16F-3 0.00462 0.03644 0.00000 -0.00440 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00716 0.00000 -0.02497
|
|
50 17F+1 0.04002 0.17604 0.00000 0.15553 0.00000
|
|
51 17F-1 -0.01143 0.00536 0.00000 -0.04335 0.00000
|
|
52 17F+2 0.00000 0.00000 0.11773 0.00000 -0.02740
|
|
53 17F-2 0.00000 0.00000 0.25853 0.00000 0.00190
|
|
54 17F+3 -0.05558 -0.00385 0.00000 0.13526 0.00000
|
|
55 17F-3 0.02721 -0.19124 0.00000 -0.03878 0.00000
|
|
56 18F 0 0.00000 0.00000 -0.01812 0.00000 0.08499
|
|
57 18F+1 -0.06460 0.01732 0.00000 0.21189 0.00000
|
|
58 18F-1 0.07040 -0.02774 0.00000 -0.05139 0.00000
|
|
59 18F+2 0.00000 0.00000 0.14976 0.00000 0.07649
|
|
60 18F-2 0.00000 0.00000 0.30845 0.00000 -0.13312
|
|
61 18F+3 0.10345 0.19512 0.00000 0.04682 0.00000
|
|
62 18F-3 0.16698 0.15621 0.00000 -0.24510 0.00000
|
|
63 19G 0 -0.02188 -0.03158 0.00000 -0.03591 0.00000
|
|
64 19G+1 0.00000 0.00000 -0.00248 0.00000 -0.01592
|
|
65 19G-1 0.00000 0.00000 -0.02946 0.00000 -0.03285
|
|
66 19G+2 0.03181 0.03455 0.00000 0.00568 0.00000
|
|
67 19G-2 -0.01693 0.00452 0.00000 -0.00767 0.00000
|
|
68 19G+3 0.00000 0.00000 0.05194 0.00000 -0.02749
|
|
69 19G-3 0.00000 0.00000 0.05712 0.00000 -0.01489
|
|
70 19G+4 -0.02065 0.00537 0.00000 0.03302 0.00000
|
|
71 19G-4 0.03736 -0.03790 0.00000 -0.03450 0.00000
|
|
72 20G 0 0.06240 0.11485 0.00000 0.14938 0.00000
|
|
73 20G+1 0.00000 0.00000 0.04020 0.00000 -0.01669
|
|
74 20G-1 0.00000 0.00000 0.12626 0.00000 -0.06306
|
|
75 20G+2 -0.05137 -0.07160 0.00000 -0.15208 0.00000
|
|
76 20G-2 0.03281 0.08951 0.00000 0.05109 0.00000
|
|
77 20G+3 0.00000 0.00000 -0.20781 0.00000 -0.00981
|
|
78 20G-3 0.00000 0.00000 -0.28258 0.00000 0.01088
|
|
79 20G+4 0.10590 -0.09799 0.00000 -0.12585 0.00000
|
|
80 20G-4 -0.12873 0.04910 0.00000 0.17389 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00555 0.00000 -0.52297
|
|
82 21H+1 0.19149 0.01442 0.00000 0.46309 0.00000
|
|
83 21H-1 0.02791 -0.02971 0.00000 0.18213 0.00000
|
|
84 21H+2 0.00000 0.00000 0.14043 0.00000 -0.23509
|
|
85 21H-2 0.00000 0.00000 0.27916 0.00000 0.70471
|
|
86 21H+3 -0.15545 -0.13689 0.00000 0.36326 0.00000
|
|
87 21H-3 0.18058 0.06879 0.00000 -0.12203 0.00000
|
|
88 21H+4 0.00000 0.00000 -0.12970 0.00000 0.16062
|
|
89 21H-4 0.00000 0.00000 -0.11418 0.00000 0.34054
|
|
90 21H+5 0.13152 -0.00650 0.00000 -0.05048 0.00000
|
|
91 21H-5 -0.25917 0.07516 0.00000 0.12239 0.00000
|
|
92 2 H 1S 0.31967 -0.04874 0.00000 -0.09443 0.00000
|
|
93 2S -0.42812 0.01863 0.00000 0.11808 0.00000
|
|
94 3S 1.22719 1.72864 0.00000 -0.32859 0.00000
|
|
95 4S -0.92475 -1.45900 0.00000 0.57943 0.00000
|
|
96 5S 0.14489 0.07993 0.00000 -0.03643 0.00000
|
|
97 6PX -0.26061 -0.02817 0.00000 0.09362 0.00000
|
|
98 6PY 0.08587 -0.07585 0.00000 -0.02722 0.00000
|
|
99 6PZ 0.00000 0.00000 0.00879 0.00000 -0.00699
|
|
100 7PX 0.39831 -0.00160 0.00000 -0.11225 0.00000
|
|
101 7PY -0.08032 -0.04128 0.00000 0.02900 0.00000
|
|
102 7PZ 0.00000 0.00000 -0.00130 0.00000 0.00000
|
|
103 8PX -0.04033 0.42005 0.00000 0.14223 0.00000
|
|
104 8PY -0.14405 -0.19556 0.00000 0.15869 0.00000
|
|
105 8PZ 0.00000 0.00000 -0.03641 0.00000 -0.01892
|
|
106 9PX -0.54841 -0.51649 0.00000 0.24638 0.00000
|
|
107 9PY -0.19850 1.18843 0.00000 -0.23156 0.00000
|
|
108 9PZ 0.00000 0.00000 -0.01029 0.00000 0.00287
|
|
109 10D 0 0.02814 0.50476 0.00000 -0.74829 0.00000
|
|
110 10D+1 0.00000 0.00000 -0.18572 0.00000 0.01610
|
|
111 10D-1 0.00000 0.00000 -0.90890 0.00000 0.14938
|
|
112 10D+2 -0.57305 0.43390 0.00000 -0.40410 0.00000
|
|
113 10D-2 0.22443 0.58065 0.00000 0.04484 0.00000
|
|
114 11D 0 -0.08460 -0.57502 0.00000 0.78180 0.00000
|
|
115 11D+1 0.00000 0.00000 0.18924 0.00000 -0.02787
|
|
116 11D-1 0.00000 0.00000 0.93442 0.00000 -0.15088
|
|
117 11D+2 0.67094 -0.49531 0.00000 0.46039 0.00000
|
|
118 11D-2 -0.26844 -0.73309 0.00000 -0.00978 0.00000
|
|
119 12D 0 0.20292 0.81204 0.00000 -0.18502 0.00000
|
|
120 12D+1 0.00000 0.00000 0.00549 0.00000 -0.02575
|
|
121 12D-1 0.00000 0.00000 0.02329 0.00000 -0.01921
|
|
122 12D+2 -0.88177 0.61748 0.00000 -0.01073 0.00000
|
|
123 12D-2 0.14198 1.01038 0.00000 -0.17267 0.00000
|
|
124 13F 0 0.00000 0.00000 0.02039 0.00000 -0.01282
|
|
125 13F+1 -0.19182 -0.29744 0.00000 -0.15668 0.00000
|
|
126 13F-1 -0.01694 0.34843 0.00000 -0.02566 0.00000
|
|
127 13F+2 0.00000 0.00000 -0.12695 0.00000 0.02025
|
|
128 13F-2 0.00000 0.00000 -0.29124 0.00000 0.05547
|
|
129 13F+3 0.30191 -0.42541 0.00000 -0.05633 0.00000
|
|
130 13F-3 -0.24196 -0.10487 0.00000 0.10878 0.00000
|
|
131 14F 0 0.00000 0.00000 -0.01864 0.00000 0.00580
|
|
132 14F+1 0.26140 0.44698 0.00000 0.32272 0.00000
|
|
133 14F-1 -0.00131 -0.40375 0.00000 -0.00103 0.00000
|
|
134 14F+2 0.00000 0.00000 0.26578 0.00000 -0.05520
|
|
135 14F-2 0.00000 0.00000 0.56801 0.00000 -0.08821
|
|
136 14F+3 -0.43062 0.56554 0.00000 0.16752 0.00000
|
|
137 14F-3 0.29431 0.23078 0.00000 -0.24163 0.00000
|
|
138 15G 0 -0.22216 -0.40550 0.00000 -0.19532 0.00000
|
|
139 15G+1 0.00000 0.00000 -0.05073 0.00000 0.02330
|
|
140 15G-1 0.00000 0.00000 -0.20259 0.00000 0.19499
|
|
141 15G+2 0.32343 0.16895 0.00000 0.36873 0.00000
|
|
142 15G-2 -0.15592 -0.30737 0.00000 -0.10899 0.00000
|
|
143 15G+3 0.00000 0.00000 0.44975 0.00000 -0.02587
|
|
144 15G-3 0.00000 0.00000 0.56186 0.00000 0.01347
|
|
145 15G+4 -0.35529 0.51276 0.00000 0.16746 0.00000
|
|
146 15G-4 0.42849 0.08006 0.00000 -0.34611 0.00000
|
|
147 3 Cl 1S -0.00221 0.00347 0.00000 -0.00186 0.00000
|
|
148 2S 0.00562 -0.00816 0.00000 0.00403 0.00000
|
|
149 3S -0.05891 0.08264 0.00000 -0.04301 0.00000
|
|
150 4S -0.26128 0.28558 0.00000 -0.14167 0.00000
|
|
151 5S 0.72486 -0.28116 0.00000 0.11595 0.00000
|
|
152 6S -0.80212 -0.40714 0.00000 0.17271 0.00000
|
|
153 7S -0.49329 0.32490 0.00000 -0.13668 0.00000
|
|
154 8PX -0.00096 -0.00087 0.00000 -0.00097 0.00000
|
|
155 8PY -0.00548 -0.00441 0.00000 0.00236 0.00000
|
|
156 8PZ 0.00000 0.00000 -0.00022 0.00000 0.00348
|
|
157 9PX 0.00235 -0.00176 0.00000 0.00093 0.00000
|
|
158 9PY 0.00738 0.00897 0.00000 -0.00541 0.00000
|
|
159 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00310
|
|
160 10PX 0.03712 -0.04480 0.00000 0.01210 0.00000
|
|
161 10PY 0.07538 0.13731 0.00000 -0.08121 0.00000
|
|
162 10PZ 0.00000 0.00000 -0.00093 0.00000 -0.03208
|
|
163 11PX -0.14679 0.28786 0.00000 -0.05705 0.00000
|
|
164 11PY 0.01850 -0.46145 0.00000 0.23753 0.00000
|
|
165 11PZ 0.00000 0.00000 0.00566 0.00000 0.01884
|
|
166 12PX 0.21382 -0.68432 0.00000 0.18580 0.00000
|
|
167 12PY -0.94554 0.12462 0.00000 -0.06154 0.00000
|
|
168 12PZ 0.00000 0.00000 -0.01002 0.00000 0.11133
|
|
169 13PX 0.05203 -0.05864 0.00000 0.02338 0.00000
|
|
170 13PY -0.04941 0.10001 0.00000 -0.03580 0.00000
|
|
171 13PZ 0.00000 0.00000 -0.01486 0.00000 -0.00071
|
|
172 14D 0 0.27308 -0.17172 0.00000 0.05691 0.00000
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|
173 14D+1 0.00000 0.00000 0.02704 0.00000 -0.00673
|
|
174 14D-1 0.00000 0.00000 -0.02715 0.00000 0.09177
|
|
175 14D+2 0.35347 0.06082 0.00000 -0.00071 0.00000
|
|
176 14D-2 0.25952 -0.65419 0.00000 0.19084 0.00000
|
|
177 15D 0 0.08145 0.09421 0.00000 -0.06205 0.00000
|
|
178 15D+1 0.00000 0.00000 0.00477 0.00000 -0.04005
|
|
179 15D-1 0.00000 0.00000 0.01557 0.00000 0.11599
|
|
180 15D+2 0.21869 0.18715 0.00000 -0.10397 0.00000
|
|
181 15D-2 -0.06012 -0.00645 0.00000 -0.01400 0.00000
|
|
182 16D 0 -0.05585 0.00761 0.00000 0.00659 0.00000
|
|
183 16D+1 0.00000 0.00000 -0.00431 0.00000 0.04360
|
|
184 16D-1 0.00000 0.00000 -0.00471 0.00000 -0.10110
|
|
185 16D+2 -0.12984 -0.06934 0.00000 0.01379 0.00000
|
|
186 16D-2 -0.01722 0.12958 0.00000 0.00703 0.00000
|
|
187 17D 0 0.02290 -0.01205 0.00000 0.00256 0.00000
|
|
188 17D+1 0.00000 0.00000 0.00150 0.00000 -0.02397
|
|
189 17D-1 0.00000 0.00000 0.00117 0.00000 0.04863
|
|
190 17D+2 0.05285 0.02658 0.00000 0.00518 0.00000
|
|
191 17D-2 0.01600 -0.07811 0.00000 -0.00396 0.00000
|
|
192 18F 0 0.00000 0.00000 0.00486 0.00000 -0.02794
|
|
193 18F+1 -0.07897 0.09318 0.00000 -0.03287 0.00000
|
|
194 18F-1 0.14388 -0.08078 0.00000 0.02948 0.00000
|
|
195 18F+2 0.00000 0.00000 0.00954 0.00000 -0.04664
|
|
196 18F-2 0.00000 0.00000 0.03693 0.00000 0.00146
|
|
197 18F+3 -0.15233 0.35078 0.00000 -0.10003 0.00000
|
|
198 18F-3 0.06095 0.17838 0.00000 -0.04046 0.00000
|
|
199 19F 0 0.00000 0.00000 0.00121 0.00000 -0.08002
|
|
200 19F+1 0.00792 0.04308 0.00000 0.01691 0.00000
|
|
201 19F-1 0.04032 -0.00525 0.00000 -0.02143 0.00000
|
|
202 19F+2 0.00000 0.00000 -0.00715 0.00000 -0.08066
|
|
203 19F-2 0.00000 0.00000 0.00434 0.00000 -0.08040
|
|
204 19F+3 -0.00705 0.05718 0.00000 0.00744 0.00000
|
|
205 19F-3 0.12595 0.06979 0.00000 -0.03995 0.00000
|
|
206 20F 0 0.00000 0.00000 -0.00323 0.00000 0.03544
|
|
207 20F+1 0.00701 -0.03066 0.00000 -0.01144 0.00000
|
|
208 20F-1 -0.00485 0.02663 0.00000 -0.00729 0.00000
|
|
209 20F+2 0.00000 0.00000 -0.00065 0.00000 0.03248
|
|
210 20F-2 0.00000 0.00000 -0.00034 0.00000 0.04629
|
|
211 20F+3 0.02401 -0.06403 0.00000 -0.00229 0.00000
|
|
212 20F-3 -0.02415 -0.02624 0.00000 -0.00621 0.00000
|
|
213 21G 0 -0.03868 0.04062 0.00000 -0.00593 0.00000
|
|
214 21G+1 0.00000 0.00000 -0.00070 0.00000 0.02289
|
|
215 21G-1 0.00000 0.00000 0.00260 0.00000 -0.06220
|
|
216 21G+2 -0.02552 0.01658 0.00000 -0.00676 0.00000
|
|
217 21G-2 -0.07996 0.06620 0.00000 0.01051 0.00000
|
|
218 21G+3 0.00000 0.00000 -0.03286 0.00000 0.06093
|
|
219 21G-3 0.00000 0.00000 -0.00074 0.00000 -0.04094
|
|
220 21G+4 -0.00483 -0.16670 0.00000 0.04062 0.00000
|
|
221 21G-4 -0.06994 0.15556 0.00000 -0.03425 0.00000
|
|
222 22G 0 0.00373 -0.00956 0.00000 0.00523 0.00000
|
|
223 22G+1 0.00000 0.00000 -0.00477 0.00000 -0.00247
|
|
224 22G-1 0.00000 0.00000 -0.00082 0.00000 -0.00887
|
|
225 22G+2 -0.01259 -0.00847 0.00000 0.01384 0.00000
|
|
226 22G-2 0.03315 -0.00738 0.00000 -0.00744 0.00000
|
|
227 22G+3 0.00000 0.00000 0.00658 0.00000 -0.00683
|
|
228 22G-3 0.00000 0.00000 -0.00553 0.00000 -0.01237
|
|
229 22G+4 -0.04479 0.03983 0.00000 0.01711 0.00000
|
|
230 22G-4 0.02185 -0.05070 0.00000 0.02004 0.00000
|
|
231 23H 0 0.00000 0.00000 -0.00550 0.00000 0.04009
|
|
232 23H+1 0.01222 -0.00780 0.00000 -0.01229 0.00000
|
|
233 23H-1 -0.00060 0.01546 0.00000 0.00325 0.00000
|
|
234 23H+2 0.00000 0.00000 -0.00428 0.00000 0.04801
|
|
235 23H-2 0.00000 0.00000 0.00366 0.00000 0.03968
|
|
236 23H+3 0.02546 -0.01853 0.00000 -0.02486 0.00000
|
|
237 23H-3 0.00596 -0.00195 0.00000 0.00482 0.00000
|
|
238 23H+4 0.00000 0.00000 0.01151 0.00000 0.02202
|
|
239 23H-4 0.00000 0.00000 -0.01427 0.00000 0.06636
|
|
240 23H+5 0.00249 -0.01646 0.00000 -0.00443 0.00000
|
|
241 23H-5 -0.02998 -0.05544 0.00000 0.03820 0.00000
|
|
196 197 198 199 200
|
|
V V V V V
|
|
Eigenvalues -- 14.39250 14.52896 14.53313 14.61452 15.55818
|
|
1 1 O 1S -0.00640 0.00021 0.00000 -0.03175 0.00000
|
|
2 2S 0.07021 0.05452 0.00000 0.22604 0.00000
|
|
3 3S 0.31166 0.31141 0.00000 0.71826 0.00000
|
|
4 4S -0.70066 -0.91921 0.00000 0.31885 0.00000
|
|
5 5S 0.76352 1.13999 0.00000 -3.62363 0.00000
|
|
6 6S 1.28617 1.53803 0.00000 -1.21312 0.00000
|
|
7 7PX -0.02073 0.12272 0.00000 -0.46413 0.00000
|
|
8 7PY 0.08194 0.05006 0.00000 0.07022 0.00000
|
|
9 7PZ 0.00000 0.00000 -0.02603 0.00000 0.10177
|
|
10 8PX 0.02384 -0.06142 0.00000 0.08509 0.00000
|
|
11 8PY -0.13935 -0.11168 0.00000 0.01643 0.00000
|
|
12 8PZ 0.00000 0.00000 0.05948 0.00000 -0.12327
|
|
13 9PX 0.00653 -0.20038 0.00000 1.15362 0.00000
|
|
14 9PY 0.41519 0.34868 0.00000 -0.16747 0.00000
|
|
15 9PZ 0.00000 0.00000 -0.18603 0.00000 0.00421
|
|
16 10PX -0.68598 0.17016 0.00000 3.32825 0.00000
|
|
17 10PY -0.95089 -1.21804 0.00000 -1.49076 0.00000
|
|
18 10PZ 0.00000 0.00000 0.35647 0.00000 -0.12808
|
|
19 11PX -0.07095 -0.00061 0.00000 0.16921 0.00000
|
|
20 11PY -0.19500 -0.23482 0.00000 0.00929 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00967 0.00000 0.02892
|
|
22 12D 0 0.00662 -0.00038 0.00000 0.07006 0.00000
|
|
23 12D+1 0.00000 0.00000 -0.00267 0.00000 0.00697
|
|
24 12D-1 0.00000 0.00000 0.02179 0.00000 -0.00777
|
|
25 12D+2 0.00367 0.04004 0.00000 -0.09640 0.00000
|
|
26 12D-2 -0.00895 0.00677 0.00000 0.04642 0.00000
|
|
27 13D 0 0.05864 0.06372 0.00000 -0.16192 0.00000
|
|
28 13D+1 0.00000 0.00000 -0.02534 0.00000 -0.00315
|
|
29 13D-1 0.00000 0.00000 0.05273 0.00000 -0.01036
|
|
30 13D+2 0.07555 0.03262 0.00000 0.27082 0.00000
|
|
31 13D-2 -0.04048 0.12505 0.00000 -0.14482 0.00000
|
|
32 14D 0 -0.22197 -0.06509 0.00000 0.62189 0.00000
|
|
33 14D+1 0.00000 0.00000 0.09198 0.00000 0.11792
|
|
34 14D-1 0.00000 0.00000 -0.03678 0.00000 0.00285
|
|
35 14D+2 -0.14014 0.00029 0.00000 -0.86452 0.00000
|
|
36 14D-2 -0.05976 -0.26758 0.00000 0.54193 0.00000
|
|
37 15D 0 -0.38658 -0.31571 0.00000 0.28403 0.00000
|
|
38 15D+1 0.00000 0.00000 0.09584 0.00000 0.05020
|
|
39 15D-1 0.00000 0.00000 -0.38920 0.00000 -0.00216
|
|
40 15D+2 -0.28939 -0.68243 0.00000 -1.09461 0.00000
|
|
41 15D-2 0.31154 -0.49771 0.00000 -0.15665 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00171 0.00000 -0.03475
|
|
43 16F+1 -0.01135 0.00664 0.00000 0.02055 0.00000
|
|
44 16F-1 0.00265 0.00276 0.00000 -0.00537 0.00000
|
|
45 16F+2 0.00000 0.00000 -0.00119 0.00000 -0.00666
|
|
46 16F-2 0.00000 0.00000 0.00305 0.00000 0.01033
|
|
47 16F+3 -0.00833 0.00636 0.00000 0.00938 0.00000
|
|
48 16F-3 0.00812 0.01397 0.00000 0.00032 0.00000
|
|
49 17F 0 0.00000 0.00000 0.05606 0.00000 0.03728
|
|
50 17F+1 0.07153 -0.02023 0.00000 -0.13104 0.00000
|
|
51 17F-1 -0.07543 -0.02504 0.00000 0.01997 0.00000
|
|
52 17F+2 0.00000 0.00000 0.03888 0.00000 -0.06619
|
|
53 17F-2 0.00000 0.00000 -0.02554 0.00000 0.03625
|
|
54 17F+3 0.00027 -0.02355 0.00000 0.12949 0.00000
|
|
55 17F-3 0.01146 -0.00638 0.00000 -0.13120 0.00000
|
|
56 18F 0 0.00000 0.00000 -0.18240 0.00000 -0.03134
|
|
57 18F+1 0.19954 -0.14596 0.00000 -0.24383 0.00000
|
|
58 18F-1 0.18767 0.19678 0.00000 0.14370 0.00000
|
|
59 18F+2 0.00000 0.00000 -0.36596 0.00000 -0.06595
|
|
60 18F-2 0.00000 0.00000 -0.05864 0.00000 0.00482
|
|
61 18F+3 0.27392 -0.18899 0.00000 -0.08488 0.00000
|
|
62 18F-3 0.06086 0.56251 0.00000 0.12447 0.00000
|
|
63 19G 0 0.02081 0.01219 0.00000 0.07959 0.00000
|
|
64 19G+1 0.00000 0.00000 -0.01104 0.00000 0.04626
|
|
65 19G-1 0.00000 0.00000 0.05932 0.00000 -0.01499
|
|
66 19G+2 0.03880 0.04620 0.00000 -0.08358 0.00000
|
|
67 19G-2 -0.03308 0.02848 0.00000 0.05854 0.00000
|
|
68 19G+3 0.00000 0.00000 -0.01539 0.00000 0.00432
|
|
69 19G-3 0.00000 0.00000 0.03746 0.00000 -0.02384
|
|
70 19G+4 0.02037 -0.00578 0.00000 0.09185 0.00000
|
|
71 19G-4 -0.03115 0.05087 0.00000 -0.09049 0.00000
|
|
72 20G 0 0.13435 -0.02311 0.00000 -0.01323 0.00000
|
|
73 20G+1 0.00000 0.00000 -0.02344 0.00000 0.08014
|
|
74 20G-1 0.00000 0.00000 0.07689 0.00000 -0.02787
|
|
75 20G+2 -0.01922 0.11990 0.00000 0.03893 0.00000
|
|
76 20G-2 -0.01029 0.03234 0.00000 0.00525 0.00000
|
|
77 20G+3 0.00000 0.00000 0.04920 0.00000 0.14247
|
|
78 20G-3 0.00000 0.00000 0.12581 0.00000 -0.10743
|
|
79 20G+4 -0.04050 0.13165 0.00000 0.09306 0.00000
|
|
80 20G-4 -0.00883 -0.07089 0.00000 -0.02543 0.00000
|
|
81 21H 0 0.00000 0.00000 0.47143 0.00000 0.45922
|
|
82 21H+1 -0.18776 0.37604 0.00000 -0.17437 0.00000
|
|
83 21H-1 -0.77810 -0.39810 0.00000 -0.03409 0.00000
|
|
84 21H+2 0.00000 0.00000 0.66685 0.00000 -0.24980
|
|
85 21H-2 0.00000 0.00000 0.34875 0.00000 0.11299
|
|
86 21H+3 -0.33111 0.39913 0.00000 0.25395 0.00000
|
|
87 21H-3 -0.20205 -0.48717 0.00000 -0.23537 0.00000
|
|
88 21H+4 0.00000 0.00000 0.38646 0.00000 -0.49910
|
|
89 21H-4 0.00000 0.00000 0.18193 0.00000 0.58336
|
|
90 21H+5 -0.11999 0.17503 0.00000 -0.10742 0.00000
|
|
91 21H-5 0.05775 -0.26897 0.00000 0.20742 0.00000
|
|
92 2 H 1S -0.01586 0.23116 0.00000 -0.72517 0.00000
|
|
93 2S 0.08594 -0.49513 0.00000 0.61467 0.00000
|
|
94 3S -0.69151 0.24748 0.00000 4.44255 0.00000
|
|
95 4S 0.04330 -0.79913 0.00000 1.60981 0.00000
|
|
96 5S 0.02621 0.12602 0.00000 -0.18046 0.00000
|
|
97 6PX 0.02185 -0.18407 0.00000 0.71334 0.00000
|
|
98 6PY -0.02025 0.03777 0.00000 -0.10408 0.00000
|
|
99 6PZ 0.00000 0.00000 0.00075 0.00000 0.03956
|
|
100 7PX -0.03426 0.12759 0.00000 -0.75745 0.00000
|
|
101 7PY -0.00455 -0.00453 0.00000 0.15874 0.00000
|
|
102 7PZ 0.00000 0.00000 -0.00385 0.00000 -0.02967
|
|
103 8PX -0.25815 -0.31078 0.00000 2.93319 0.00000
|
|
104 8PY 0.10716 -0.38736 0.00000 -0.72553 0.00000
|
|
105 8PZ 0.00000 0.00000 0.15068 0.00000 0.17136
|
|
106 9PX 0.00496 -0.22850 0.00000 0.56545 0.00000
|
|
107 9PY -0.18292 0.21786 0.00000 -0.24907 0.00000
|
|
108 9PZ 0.00000 0.00000 0.02824 0.00000 0.00018
|
|
109 10D 0 -0.47902 0.42909 0.00000 0.17568 0.00000
|
|
110 10D+1 0.00000 0.00000 -0.00818 0.00000 -0.00899
|
|
111 10D-1 0.00000 0.00000 0.15517 0.00000 0.01241
|
|
112 10D+2 -0.34860 0.26601 0.00000 0.15801 0.00000
|
|
113 10D-2 -0.02383 0.15076 0.00000 -0.05758 0.00000
|
|
114 11D 0 0.54414 -0.48026 0.00000 -0.48027 0.00000
|
|
115 11D+1 0.00000 0.00000 0.05030 0.00000 0.10787
|
|
116 11D-1 0.00000 0.00000 -0.19157 0.00000 -0.04015
|
|
117 11D+2 0.33014 -0.39361 0.00000 0.27610 0.00000
|
|
118 11D-2 0.02836 -0.25554 0.00000 -0.09451 0.00000
|
|
119 12D 0 -0.09555 0.17063 0.00000 -0.08842 0.00000
|
|
120 12D+1 0.00000 0.00000 0.04309 0.00000 0.04018
|
|
121 12D-1 0.00000 0.00000 0.00073 0.00000 -0.01281
|
|
122 12D+2 -0.16624 0.04931 0.00000 0.12795 0.00000
|
|
123 12D-2 -0.18397 0.11261 0.00000 -0.10785 0.00000
|
|
124 13F 0 0.00000 0.00000 -0.03830 0.00000 0.07610
|
|
125 13F+1 -0.07372 0.04616 0.00000 -0.11633 0.00000
|
|
126 13F-1 -0.05355 0.10135 0.00000 0.04959 0.00000
|
|
127 13F+2 0.00000 0.00000 0.00190 0.00000 0.12375
|
|
128 13F-2 0.00000 0.00000 0.03394 0.00000 -0.05309
|
|
129 13F+3 -0.04001 -0.02677 0.00000 0.22440 0.00000
|
|
130 13F-3 0.06300 -0.04155 0.00000 -0.16312 0.00000
|
|
131 14F 0 0.00000 0.00000 0.02603 0.00000 0.06640
|
|
132 14F+1 0.17716 -0.15561 0.00000 0.05058 0.00000
|
|
133 14F-1 0.01981 -0.06053 0.00000 -0.04120 0.00000
|
|
134 14F+2 0.00000 0.00000 -0.00294 0.00000 0.08395
|
|
135 14F-2 0.00000 0.00000 -0.11033 0.00000 -0.05289
|
|
136 14F+3 0.05228 -0.05544 0.00000 -0.24588 0.00000
|
|
137 14F-3 -0.16772 0.06430 0.00000 0.23034 0.00000
|
|
138 15G 0 -0.16568 0.27194 0.00000 -0.12520 0.00000
|
|
139 15G+1 0.00000 0.00000 0.06509 0.00000 0.37630
|
|
140 15G-1 0.00000 0.00000 0.19055 0.00000 -0.08393
|
|
141 15G+2 0.09475 -0.02241 0.00000 0.25353 0.00000
|
|
142 15G-2 -0.06271 -0.02215 0.00000 -0.11308 0.00000
|
|
143 15G+3 0.00000 0.00000 -0.01886 0.00000 0.42020
|
|
144 15G-3 0.00000 0.00000 -0.03958 0.00000 -0.32076
|
|
145 15G+4 0.00674 0.02729 0.00000 -0.29288 0.00000
|
|
146 15G-4 -0.15761 0.10825 0.00000 0.38853 0.00000
|
|
147 3 Cl 1S 0.00030 0.00349 0.00000 -0.00118 0.00000
|
|
148 2S -0.00719 -0.01521 0.00000 0.00711 0.00000
|
|
149 3S 0.00873 0.08614 0.00000 -0.04191 0.00000
|
|
150 4S -0.05168 0.20896 0.00000 -0.19927 0.00000
|
|
151 5S 0.60052 0.36832 0.00000 0.64553 0.00000
|
|
152 6S -1.00586 -1.23937 0.00000 -0.95273 0.00000
|
|
153 7S -0.61928 -0.50208 0.00000 -0.21585 0.00000
|
|
154 8PX 0.00515 -0.00498 0.00000 -0.00216 0.00000
|
|
155 8PY -0.01227 -0.01574 0.00000 -0.00542 0.00000
|
|
156 8PZ 0.00000 0.00000 -0.00907 0.00000 0.00031
|
|
157 9PX -0.00461 0.00390 0.00000 0.00267 0.00000
|
|
158 9PY 0.01650 0.02449 0.00000 0.00739 0.00000
|
|
159 9PZ 0.00000 0.00000 0.00783 0.00000 -0.00024
|
|
160 10PX -0.04599 0.03667 0.00000 0.03225 0.00000
|
|
161 10PY 0.19771 0.32633 0.00000 0.09656 0.00000
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|
162 10PZ 0.00000 0.00000 0.08308 0.00000 -0.00170
|
|
163 11PX -0.01270 0.04054 0.00000 -0.01306 0.00000
|
|
164 11PY -0.25369 -0.63142 0.00000 -0.13267 0.00000
|
|
165 11PZ 0.00000 0.00000 -0.04534 0.00000 -0.00391
|
|
166 12PX 0.33521 -0.37703 0.00000 -0.26122 0.00000
|
|
167 12PY -0.99768 -0.95637 0.00000 -0.82323 0.00000
|
|
168 12PZ 0.00000 0.00000 -0.30184 0.00000 0.00952
|
|
169 13PX 0.01705 -0.00563 0.00000 0.01174 0.00000
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|
170 13PY -0.09182 -0.06423 0.00000 0.00952 0.00000
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|
171 13PZ 0.00000 0.00000 0.01298 0.00000 -0.00481
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|
172 14D 0 0.23310 0.16853 0.00000 0.22826 0.00000
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|
173 14D+1 0.00000 0.00000 -0.01400 0.00000 -0.01048
|
|
174 14D-1 0.00000 0.00000 -0.24226 0.00000 0.00671
|
|
175 14D+2 0.34058 0.38962 0.00000 0.32807 0.00000
|
|
176 14D-2 0.30131 -0.33134 0.00000 -0.22835 0.00000
|
|
177 15D 0 0.22407 0.28821 0.00000 0.09106 0.00000
|
|
178 15D+1 0.00000 0.00000 -0.01191 0.00000 0.00283
|
|
179 15D-1 0.00000 0.00000 -0.31403 0.00000 0.00986
|
|
180 15D+2 0.30437 0.49705 0.00000 0.21686 0.00000
|
|
181 15D-2 0.19170 -0.18242 0.00000 -0.13155 0.00000
|
|
182 16D 0 -0.13161 -0.10343 0.00000 -0.04161 0.00000
|
|
183 16D+1 0.00000 0.00000 0.01571 0.00000 0.00246
|
|
184 16D-1 0.00000 0.00000 0.26868 0.00000 -0.01070
|
|
185 16D+2 -0.13546 -0.18204 0.00000 -0.09368 0.00000
|
|
186 16D-2 -0.16850 0.17382 0.00000 0.07842 0.00000
|
|
187 17D 0 0.05230 0.02662 0.00000 0.01504 0.00000
|
|
188 17D+1 0.00000 0.00000 -0.00880 0.00000 -0.00221
|
|
189 17D-1 0.00000 0.00000 -0.12750 0.00000 0.00374
|
|
190 17D+2 0.04114 0.04568 0.00000 0.03261 0.00000
|
|
191 17D-2 0.08020 -0.08464 0.00000 -0.03169 0.00000
|
|
192 18F 0 0.00000 0.00000 0.09230 0.00000 -0.00713
|
|
193 18F+1 -0.04271 0.04726 0.00000 0.01840 0.00000
|
|
194 18F-1 0.06441 0.04374 0.00000 0.10801 0.00000
|
|
195 18F+2 0.00000 0.00000 0.12280 0.00000 0.00021
|
|
196 18F-2 0.00000 0.00000 -0.01519 0.00000 -0.01364
|
|
197 18F+3 -0.17244 0.18305 0.00000 0.18492 0.00000
|
|
198 18F-3 0.05182 0.13463 0.00000 0.10164 0.00000
|
|
199 19F 0 0.00000 0.00000 0.18639 0.00000 -0.00100
|
|
200 19F+1 -0.05291 0.05472 0.00000 0.02288 0.00000
|
|
201 19F-1 0.19558 0.17876 0.00000 0.04274 0.00000
|
|
202 19F+2 0.00000 0.00000 0.23741 0.00000 -0.02198
|
|
203 19F-2 0.00000 0.00000 -0.02705 0.00000 -0.00275
|
|
204 19F+3 -0.17183 0.17327 0.00000 0.03941 0.00000
|
|
205 19F-3 0.11050 0.23562 0.00000 0.07038 0.00000
|
|
206 20F 0 0.00000 0.00000 -0.07767 0.00000 -0.00185
|
|
207 20F+1 0.02229 -0.02558 0.00000 -0.00277 0.00000
|
|
208 20F-1 -0.06148 -0.02085 0.00000 -0.00623 0.00000
|
|
209 20F+2 0.00000 0.00000 -0.09811 0.00000 0.00944
|
|
210 20F-2 0.00000 0.00000 0.01745 0.00000 0.00658
|
|
211 20F+3 0.07018 -0.07755 0.00000 -0.00060 0.00000
|
|
212 20F-3 -0.00120 -0.02526 0.00000 0.00283 0.00000
|
|
213 21G 0 -0.05609 -0.02918 0.00000 -0.02464 0.00000
|
|
214 21G+1 0.00000 0.00000 0.01339 0.00000 0.01120
|
|
215 21G-1 0.00000 0.00000 0.15792 0.00000 -0.00191
|
|
216 21G+2 -0.06146 -0.04650 0.00000 -0.02528 0.00000
|
|
217 21G-2 -0.05564 0.06178 0.00000 0.00038 0.00000
|
|
218 21G+3 0.00000 0.00000 0.03496 0.00000 0.02055
|
|
219 21G-3 0.00000 0.00000 0.13877 0.00000 -0.01355
|
|
220 21G+4 0.01896 -0.09715 0.00000 -0.00869 0.00000
|
|
221 21G-4 -0.13842 0.14269 0.00000 0.08932 0.00000
|
|
222 22G 0 -0.02032 -0.02850 0.00000 -0.00197 0.00000
|
|
223 22G+1 0.00000 0.00000 -0.00273 0.00000 -0.00626
|
|
224 22G-1 0.00000 0.00000 0.02615 0.00000 -0.01149
|
|
225 22G+2 -0.02913 -0.04700 0.00000 -0.00823 0.00000
|
|
226 22G-2 -0.00451 0.00212 0.00000 0.01245 0.00000
|
|
227 22G+3 0.00000 0.00000 -0.00697 0.00000 -0.00998
|
|
228 22G-3 0.00000 0.00000 0.02496 0.00000 -0.00788
|
|
229 22G+4 -0.04316 -0.06255 0.00000 -0.03119 0.00000
|
|
230 22G-4 -0.00605 0.00422 0.00000 -0.01355 0.00000
|
|
231 23H 0 0.00000 0.00000 -0.08530 0.00000 0.00520
|
|
232 23H+1 0.01287 -0.01667 0.00000 0.00475 0.00000
|
|
233 23H-1 -0.08035 -0.05310 0.00000 -0.01690 0.00000
|
|
234 23H+2 0.00000 0.00000 -0.11603 0.00000 0.01386
|
|
235 23H-2 0.00000 0.00000 0.01871 0.00000 0.01145
|
|
236 23H+3 0.03987 -0.04853 0.00000 0.00891 0.00000
|
|
237 23H-3 -0.05414 -0.05555 0.00000 -0.00653 0.00000
|
|
238 23H+4 0.00000 0.00000 -0.09977 0.00000 0.03249
|
|
239 23H-4 0.00000 0.00000 0.03118 0.00000 0.01771
|
|
240 23H+5 0.06993 -0.07731 0.00000 -0.00466 0.00000
|
|
241 23H-5 0.01952 -0.08070 0.00000 0.00061 0.00000
|
|
201 202 203 204 205
|
|
V V V V V
|
|
Eigenvalues -- 15.58449 15.75869 16.16445 16.44817 16.50194
|
|
1 1 O 1S 0.00054 0.00000 -0.00228 0.00000 0.00278
|
|
2 2S -0.01087 0.00000 0.05923 0.00000 0.39490
|
|
3 3S -0.05667 0.00000 0.34595 0.00000 2.48248
|
|
4 4S 0.13078 0.00000 -0.20236 0.00000 -2.76368
|
|
5 5S -0.03070 0.00000 -4.23202 0.00000 -21.59943
|
|
6 6S -0.18042 0.00000 0.17995 0.00000 -7.74233
|
|
7 7PX -0.01233 0.00000 0.18997 0.00000 0.53451
|
|
8 7PY -0.08719 0.00000 0.39541 0.00000 -0.13844
|
|
9 7PZ 0.00000 0.97603 0.00000 -1.24481 0.00000
|
|
10 8PX 0.01727 0.00000 -0.26711 0.00000 -1.77467
|
|
11 8PY 0.11159 0.00000 -0.10023 0.00000 0.34384
|
|
12 8PZ 0.00000 -1.09571 0.00000 2.56134 0.00000
|
|
13 9PX -0.05629 0.00000 1.30219 0.00000 12.78088
|
|
14 9PY -0.05168 0.00000 -2.01699 0.00000 -2.52970
|
|
15 9PZ 0.00000 -0.49537 0.00000 -4.25548 0.00000
|
|
16 10PX 0.07816 0.00000 1.20296 0.00000 9.31529
|
|
17 10PY 0.34521 0.00000 -4.26513 0.00000 -0.91092
|
|
18 10PZ 0.00000 -1.98060 0.00000 -1.80070 0.00000
|
|
19 11PX -0.01386 0.00000 0.03202 0.00000 0.90827
|
|
20 11PY 0.04537 0.00000 -0.17951 0.00000 -0.12701
|
|
21 11PZ 0.00000 0.21642 0.00000 -0.13460 0.00000
|
|
22 12D 0 -0.00327 0.00000 -0.02532 0.00000 -0.07539
|
|
23 12D+1 0.00000 0.07385 0.00000 -0.01599 0.00000
|
|
24 12D-1 0.00000 -0.01163 0.00000 -0.00308 0.00000
|
|
25 12D+2 -0.01208 0.00000 0.04185 0.00000 0.08440
|
|
26 12D-2 0.00129 0.00000 0.06754 0.00000 -0.06654
|
|
27 13D 0 -0.01234 0.00000 -0.00200 0.00000 0.26732
|
|
28 13D+1 0.00000 -0.10892 0.00000 -0.33841 0.00000
|
|
29 13D-1 0.00000 0.04658 0.00000 0.06353 0.00000
|
|
30 13D+2 -0.02328 0.00000 -0.25914 0.00000 -0.39031
|
|
31 13D-2 0.00611 0.00000 -0.23371 0.00000 0.24005
|
|
32 14D 0 0.02508 0.00000 0.50338 0.00000 2.51723
|
|
33 14D+1 0.00000 1.91605 0.00000 3.12304 0.00000
|
|
34 14D-1 0.00000 -0.49363 0.00000 -0.65919 0.00000
|
|
35 14D+2 0.02082 0.00000 1.14078 0.00000 -4.27885
|
|
36 14D-2 -0.10122 0.00000 3.24780 0.00000 1.28994
|
|
37 15D 0 0.04038 0.00000 -0.06469 0.00000 1.51759
|
|
38 15D+1 0.00000 0.79639 0.00000 1.68600 0.00000
|
|
39 15D-1 0.00000 0.05821 0.00000 -0.46576 0.00000
|
|
40 15D+2 0.16647 0.00000 -0.29300 0.00000 -1.96622
|
|
41 15D-2 -0.16114 0.00000 1.88223 0.00000 0.60499
|
|
42 16F 0 0.00000 -0.11746 0.00000 0.01125 0.00000
|
|
43 16F+1 0.01148 0.00000 -0.00353 0.00000 0.07036
|
|
44 16F-1 0.03279 0.00000 -0.08855 0.00000 0.01310
|
|
45 16F+2 0.00000 0.09268 0.00000 0.03169 0.00000
|
|
46 16F-2 0.00000 -0.04681 0.00000 0.01711 0.00000
|
|
47 16F+3 -0.00153 0.00000 0.02794 0.00000 -0.05210
|
|
48 16F-3 -0.00896 0.00000 0.06219 0.00000 0.04473
|
|
49 17F 0 0.00000 0.59972 0.00000 0.61998 0.00000
|
|
50 17F+1 0.00276 0.00000 0.01411 0.00000 -0.62649
|
|
51 17F-1 -0.00517 0.00000 0.32016 0.00000 0.08484
|
|
52 17F+2 0.00000 -0.73403 0.00000 -0.71492 0.00000
|
|
53 17F-2 0.00000 0.34245 0.00000 0.34349 0.00000
|
|
54 17F+3 0.06918 0.00000 -0.75916 0.00000 0.80593
|
|
55 17F-3 0.06777 0.00000 -1.14238 0.00000 -0.27369
|
|
56 18F 0 0.00000 0.56778 0.00000 0.98209 0.00000
|
|
57 18F+1 -0.01836 0.00000 0.01118 0.00000 -0.50696
|
|
58 18F-1 0.05631 0.00000 0.53604 0.00000 -0.04438
|
|
59 18F+2 0.00000 -0.51756 0.00000 -1.17604 0.00000
|
|
60 18F-2 0.00000 0.24369 0.00000 0.55121 0.00000
|
|
61 18F+3 -0.13869 0.00000 -0.85850 0.00000 0.61159
|
|
62 18F-3 -0.02649 0.00000 -1.23877 0.00000 -0.23462
|
|
63 19G 0 0.00278 0.00000 0.00950 0.00000 -0.04081
|
|
64 19G+1 0.00000 0.20307 0.00000 0.12137 0.00000
|
|
65 19G-1 0.00000 -0.05456 0.00000 -0.03477 0.00000
|
|
66 19G+2 -0.03182 0.00000 0.07750 0.00000 0.00320
|
|
67 19G-2 -0.03566 0.00000 0.11836 0.00000 -0.04017
|
|
68 19G+3 0.00000 -0.15077 0.00000 -0.08477 0.00000
|
|
69 19G-3 0.00000 0.11766 0.00000 0.07272 0.00000
|
|
70 19G+4 -0.01004 0.00000 -0.27538 0.00000 0.01371
|
|
71 19G-4 0.02955 0.00000 -0.18479 0.00000 0.09729
|
|
72 20G 0 -0.01194 0.00000 0.00519 0.00000 -0.03635
|
|
73 20G+1 0.00000 -0.55762 0.00000 -0.62739 0.00000
|
|
74 20G-1 0.00000 0.11961 0.00000 0.14361 0.00000
|
|
75 20G+2 -0.07176 0.00000 -0.19079 0.00000 0.07229
|
|
76 20G-2 -0.14039 0.00000 -0.37682 0.00000 0.05039
|
|
77 20G+3 0.00000 0.38189 0.00000 0.43978 0.00000
|
|
78 20G-3 0.00000 -0.29508 0.00000 -0.37519 0.00000
|
|
79 20G+4 -0.07896 0.00000 0.85045 0.00000 -0.20444
|
|
80 20G-4 -0.04059 0.00000 0.70274 0.00000 -0.07109
|
|
81 21H 0 0.00000 -0.21907 0.00000 -0.06096 0.00000
|
|
82 21H+1 -0.06911 0.00000 -0.01591 0.00000 0.03715
|
|
83 21H-1 -0.35486 0.00000 -0.06592 0.00000 -0.00382
|
|
84 21H+2 0.00000 0.25723 0.00000 0.04568 0.00000
|
|
85 21H-2 0.00000 -0.11924 0.00000 -0.05297 0.00000
|
|
86 21H+3 0.47085 0.00000 0.15916 0.00000 -0.04545
|
|
87 21H-3 0.59800 0.00000 0.16918 0.00000 0.01762
|
|
88 21H+4 0.00000 -0.09101 0.00000 -0.03035 0.00000
|
|
89 21H-4 0.00000 0.11424 0.00000 0.07796 0.00000
|
|
90 21H+5 0.36099 0.00000 -0.32516 0.00000 0.05357
|
|
91 21H-5 0.22182 0.00000 -0.12136 0.00000 -0.04716
|
|
92 2 H 1S 0.01273 0.00000 -0.11277 0.00000 -0.71014
|
|
93 2S -0.04534 0.00000 -0.37961 0.00000 -2.11423
|
|
94 3S -0.09415 0.00000 4.25395 0.00000 25.16798
|
|
95 4S -0.10683 0.00000 0.92495 0.00000 6.50977
|
|
96 5S -0.00746 0.00000 -0.01482 0.00000 0.05135
|
|
97 6PX 0.00291 0.00000 0.16242 0.00000 0.43002
|
|
98 6PY -0.01587 0.00000 0.55423 0.00000 -0.04055
|
|
99 6PZ 0.00000 0.49368 0.00000 0.61501 0.00000
|
|
100 7PX -0.01037 0.00000 -0.42200 0.00000 -1.25760
|
|
101 7PY 0.02195 0.00000 -0.67435 0.00000 0.27900
|
|
102 7PZ 0.00000 -0.47361 0.00000 -0.94537 0.00000
|
|
103 8PX -0.05173 0.00000 3.73320 0.00000 16.63675
|
|
104 8PY -0.07690 0.00000 4.48726 0.00000 -4.59164
|
|
105 8PZ 0.00000 2.87351 0.00000 4.95499 0.00000
|
|
106 9PX -0.04702 0.00000 1.06234 0.00000 4.82653
|
|
107 9PY 0.04346 0.00000 0.70842 0.00000 -1.34722
|
|
108 9PZ 0.00000 0.24831 0.00000 0.87703 0.00000
|
|
109 10D 0 0.01699 0.00000 0.11545 0.00000 0.82617
|
|
110 10D+1 0.00000 -0.34240 0.00000 -0.76168 0.00000
|
|
111 10D-1 0.00000 0.08335 0.00000 0.18128 0.00000
|
|
112 10D+2 0.04114 0.00000 -0.49215 0.00000 -1.22120
|
|
113 10D-2 0.01837 0.00000 -0.48443 0.00000 0.75925
|
|
114 11D 0 -0.02756 0.00000 -0.37777 0.00000 -2.76768
|
|
115 11D+1 0.00000 1.75089 0.00000 2.60446 0.00000
|
|
116 11D-1 0.00000 -0.39289 0.00000 -0.57706 0.00000
|
|
117 11D+2 -0.08526 0.00000 1.81900 0.00000 4.12840
|
|
118 11D-2 -0.07281 0.00000 2.34893 0.00000 -2.54514
|
|
119 12D 0 -0.00231 0.00000 -0.29158 0.00000 -2.20744
|
|
120 12D+1 0.00000 0.90199 0.00000 2.07269 0.00000
|
|
121 12D-1 0.00000 -0.21730 0.00000 -0.42442 0.00000
|
|
122 12D+2 -0.00465 0.00000 1.47819 0.00000 3.17140
|
|
123 12D-2 0.00759 0.00000 1.57386 0.00000 -1.93845
|
|
124 13F 0 0.00000 -0.42990 0.00000 -0.27336 0.00000
|
|
125 13F+1 -0.02372 0.00000 -0.11593 0.00000 -0.33262
|
|
126 13F-1 -0.11930 0.00000 -0.20164 0.00000 0.10338
|
|
127 13F+2 0.00000 0.47591 0.00000 0.32552 0.00000
|
|
128 13F-2 0.00000 -0.20787 0.00000 -0.13114 0.00000
|
|
129 13F+3 -0.03592 0.00000 0.51398 0.00000 0.31271
|
|
130 13F-3 -0.06625 0.00000 0.64268 0.00000 -0.40496
|
|
131 14F 0 0.00000 -0.45317 0.00000 -0.91867 0.00000
|
|
132 14F+1 -0.03695 0.00000 -0.22782 0.00000 -1.23142
|
|
133 14F-1 -0.09799 0.00000 -0.31966 0.00000 0.35907
|
|
134 14F+2 0.00000 0.51770 0.00000 1.09353 0.00000
|
|
135 14F-2 0.00000 -0.25498 0.00000 -0.48652 0.00000
|
|
136 14F+3 -0.06653 0.00000 1.02053 0.00000 1.09990
|
|
137 14F-3 -0.03125 0.00000 0.87911 0.00000 -1.18079
|
|
138 15G 0 0.00080 0.00000 0.03831 0.00000 0.23789
|
|
139 15G+1 0.00000 -0.61117 0.00000 -0.48317 0.00000
|
|
140 15G-1 0.00000 0.13109 0.00000 0.09451 0.00000
|
|
141 15G+2 -0.24333 0.00000 -0.21465 0.00000 -0.29042
|
|
142 15G-2 -0.52530 0.00000 -0.33713 0.00000 0.21934
|
|
143 15G+3 0.00000 0.37218 0.00000 0.37404 0.00000
|
|
144 15G-3 0.00000 -0.28240 0.00000 -0.24878 0.00000
|
|
145 15G+4 -0.21949 0.00000 0.72586 0.00000 0.17863
|
|
146 15G-4 -0.18080 0.00000 0.53714 0.00000 -0.47397
|
|
147 3 Cl 1S -0.00048 0.00000 0.00179 0.00000 -0.00085
|
|
148 2S 0.00078 0.00000 0.00168 0.00000 -0.00228
|
|
149 3S -0.00750 0.00000 0.03016 0.00000 -0.01193
|
|
150 4S 0.00136 0.00000 0.06544 0.00000 -0.01279
|
|
151 5S -0.14337 0.00000 0.23576 0.00000 -0.27842
|
|
152 6S 0.25710 0.00000 -0.90609 0.00000 0.69061
|
|
153 7S 0.16768 0.00000 -0.33166 0.00000 0.02861
|
|
154 8PX -0.00268 0.00000 0.00116 0.00000 -0.00183
|
|
155 8PY 0.00194 0.00000 0.00124 0.00000 0.00210
|
|
156 8PZ 0.00000 -0.00227 0.00000 0.00213 0.00000
|
|
157 9PX 0.00130 0.00000 -0.00101 0.00000 0.00163
|
|
158 9PY -0.00363 0.00000 0.00535 0.00000 -0.00456
|
|
159 9PZ 0.00000 0.00124 0.00000 -0.00067 0.00000
|
|
160 10PX 0.01512 0.00000 -0.02100 0.00000 0.02970
|
|
161 10PY -0.04850 0.00000 0.09730 0.00000 -0.10191
|
|
162 10PZ 0.00000 0.02152 0.00000 -0.01047 0.00000
|
|
163 11PX 0.01634 0.00000 0.09139 0.00000 -0.08011
|
|
164 11PY 0.06559 0.00000 -0.33151 0.00000 0.22704
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|
165 11PZ 0.00000 -0.08323 0.00000 0.02045 0.00000
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|
166 12PX -0.13910 0.00000 -0.01213 0.00000 0.03246
|
|
167 12PY 0.27255 0.00000 -0.61672 0.00000 0.34470
|
|
168 12PZ 0.00000 0.22435 0.00000 -0.06135 0.00000
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|
169 13PX 0.00217 0.00000 -0.02314 0.00000 -0.00233
|
|
170 13PY 0.02433 0.00000 -0.04833 0.00000 -0.02217
|
|
171 13PZ 0.00000 -0.05165 0.00000 0.00734 0.00000
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|
172 14D 0 -0.05731 0.00000 0.02607 0.00000 -0.00931
|
|
173 14D+1 0.00000 -0.02621 0.00000 -0.03153 0.00000
|
|
174 14D-1 0.00000 0.19377 0.00000 -0.07673 0.00000
|
|
175 14D+2 -0.10344 0.00000 0.22458 0.00000 -0.12998
|
|
176 14D-2 -0.12224 0.00000 -0.06038 0.00000 0.02956
|
|
177 15D 0 -0.03524 0.00000 0.10058 0.00000 -0.11796
|
|
178 15D+1 0.00000 0.00716 0.00000 0.00428 0.00000
|
|
179 15D-1 0.00000 0.00135 0.00000 0.02243 0.00000
|
|
180 15D+2 -0.08597 0.00000 0.02896 0.00000 -0.13131
|
|
181 15D-2 -0.08029 0.00000 0.03803 0.00000 -0.06442
|
|
182 16D 0 0.00388 0.00000 0.01878 0.00000 0.01683
|
|
183 16D+1 0.00000 -0.00543 0.00000 -0.00455 0.00000
|
|
184 16D-1 0.00000 -0.00340 0.00000 -0.03271 0.00000
|
|
185 16D+2 0.02998 0.00000 0.09489 0.00000 0.00224
|
|
186 16D-2 0.07934 0.00000 0.00669 0.00000 0.01310
|
|
187 17D 0 0.00472 0.00000 -0.02137 0.00000 -0.00045
|
|
188 17D+1 0.00000 0.00274 0.00000 0.00231 0.00000
|
|
189 17D-1 0.00000 -0.00034 0.00000 0.01735 0.00000
|
|
190 17D+2 -0.00322 0.00000 -0.05979 0.00000 0.00866
|
|
191 17D-2 -0.03850 0.00000 -0.00437 0.00000 -0.00107
|
|
192 18F 0 0.00000 -0.09427 0.00000 0.05925 0.00000
|
|
193 18F+1 0.02434 0.00000 0.06045 0.00000 -0.01351
|
|
194 18F-1 -0.00783 0.00000 -0.09928 0.00000 -0.00165
|
|
195 18F+2 0.00000 -0.14850 0.00000 0.04415 0.00000
|
|
196 18F-2 0.00000 -0.03074 0.00000 -0.04082 0.00000
|
|
197 18F+3 0.07631 0.00000 0.04944 0.00000 0.00322
|
|
198 18F-3 -0.01864 0.00000 0.03698 0.00000 -0.02429
|
|
199 19F 0 0.00000 0.02059 0.00000 -0.05338 0.00000
|
|
200 19F+1 0.01787 0.00000 -0.00801 0.00000 -0.00259
|
|
201 19F-1 -0.02108 0.00000 0.00084 0.00000 -0.02506
|
|
202 19F+2 0.00000 0.05700 0.00000 -0.02625 0.00000
|
|
203 19F-2 0.00000 0.01686 0.00000 0.02444 0.00000
|
|
204 19F+3 0.08336 0.00000 0.03789 0.00000 0.01294
|
|
205 19F-3 -0.05878 0.00000 -0.11977 0.00000 -0.04247
|
|
206 20F 0 0.00000 -0.01250 0.00000 0.02991 0.00000
|
|
207 20F+1 -0.00973 0.00000 -0.00176 0.00000 0.00737
|
|
208 20F-1 -0.00600 0.00000 0.03992 0.00000 -0.02338
|
|
209 20F+2 0.00000 -0.02832 0.00000 0.02053 0.00000
|
|
210 20F-2 0.00000 -0.00796 0.00000 -0.01185 0.00000
|
|
211 20F+3 -0.04110 0.00000 -0.02023 0.00000 0.00790
|
|
212 20F-3 0.00833 0.00000 0.07237 0.00000 -0.00789
|
|
213 21G 0 -0.00965 0.00000 0.09490 0.00000 -0.01949
|
|
214 21G+1 0.00000 -0.00700 0.00000 -0.01655 0.00000
|
|
215 21G-1 0.00000 -0.02154 0.00000 -0.01299 0.00000
|
|
216 21G+2 -0.00747 0.00000 0.10558 0.00000 -0.02682
|
|
217 21G-2 0.03386 0.00000 0.07648 0.00000 -0.02977
|
|
218 21G+3 0.00000 0.00574 0.00000 0.00473 0.00000
|
|
219 21G-3 0.00000 -0.02920 0.00000 -0.00136 0.00000
|
|
220 21G+4 0.01803 0.00000 0.09066 0.00000 0.00010
|
|
221 21G-4 0.07344 0.00000 0.06177 0.00000 -0.00188
|
|
222 22G 0 0.01287 0.00000 -0.03915 0.00000 0.00587
|
|
223 22G+1 0.00000 0.00388 0.00000 0.00816 0.00000
|
|
224 22G-1 0.00000 0.00201 0.00000 -0.00216 0.00000
|
|
225 22G+2 0.01949 0.00000 -0.03774 0.00000 0.01095
|
|
226 22G-2 -0.00496 0.00000 -0.02864 0.00000 0.01320
|
|
227 22G+3 0.00000 -0.00391 0.00000 -0.00484 0.00000
|
|
228 22G-3 0.00000 0.01280 0.00000 0.00142 0.00000
|
|
229 22G+4 0.02510 0.00000 -0.00631 0.00000 -0.00408
|
|
230 22G-4 0.00130 0.00000 -0.00348 0.00000 0.00721
|
|
231 23H 0 0.00000 -0.01193 0.00000 0.02333 0.00000
|
|
232 23H+1 -0.00781 0.00000 -0.00943 0.00000 0.00702
|
|
233 23H-1 -0.00031 0.00000 0.04847 0.00000 -0.03566
|
|
234 23H+2 0.00000 -0.01427 0.00000 0.02901 0.00000
|
|
235 23H-2 0.00000 -0.00722 0.00000 -0.01395 0.00000
|
|
236 23H+3 -0.02256 0.00000 -0.02180 0.00000 0.01572
|
|
237 23H-3 0.01236 0.00000 0.03087 0.00000 -0.02393
|
|
238 23H+4 0.00000 -0.01260 0.00000 0.01099 0.00000
|
|
239 23H-4 0.00000 -0.00450 0.00000 -0.00541 0.00000
|
|
240 23H+5 -0.04929 0.00000 -0.02071 0.00000 -0.01012
|
|
241 23H-5 0.03981 0.00000 0.03330 0.00000 -0.01160
|
|
206 207 208 209 210
|
|
V V V V V
|
|
Eigenvalues -- 16.80473 16.81239 16.96163 17.57883 17.65249
|
|
1 1 O 1S 0.00000 0.00142 -0.00203 0.00000 0.00105
|
|
2 2S 0.00000 -0.06401 0.03140 0.00000 -0.01364
|
|
3 3S 0.00000 -0.39789 0.23343 0.00000 -0.19853
|
|
4 4S 0.00000 0.82112 -1.28235 0.00000 1.24887
|
|
5 5S 0.00000 0.97822 3.42181 0.00000 -1.41302
|
|
6 6S 0.00000 0.79432 0.95070 0.00000 -0.96707
|
|
7 7PX 0.00000 0.08330 -0.32282 0.00000 0.14181
|
|
8 7PY 0.00000 0.65380 -1.19855 0.00000 0.13131
|
|
9 7PZ -0.09516 0.00000 0.00000 0.05363 0.00000
|
|
10 8PX 0.00000 -0.11590 0.72403 0.00000 -0.49436
|
|
11 8PY 0.00000 -1.38399 2.29342 0.00000 -0.22543
|
|
12 8PZ 0.03660 0.00000 0.00000 -0.12307 0.00000
|
|
13 9PX 0.00000 -0.73865 -1.27508 0.00000 0.38480
|
|
14 9PY 0.00000 2.65860 -3.00697 0.00000 0.47675
|
|
15 9PZ 0.55519 0.00000 0.00000 0.22289 0.00000
|
|
16 10PX 0.00000 -0.45109 -2.22763 0.00000 2.08519
|
|
17 10PY 0.00000 -0.25378 -0.21232 0.00000 -0.61123
|
|
18 10PZ -0.28257 0.00000 0.00000 0.11112 0.00000
|
|
19 11PX 0.00000 -0.06594 -0.31153 0.00000 0.24881
|
|
20 11PY 0.00000 -0.02163 0.07452 0.00000 -0.06419
|
|
21 11PZ 0.00515 0.00000 0.00000 -0.00457 0.00000
|
|
22 12D 0 0.00000 -0.00812 0.02940 0.00000 0.01818
|
|
23 12D+1 -0.02993 0.00000 0.00000 -0.00478 0.00000
|
|
24 12D-1 0.00438 0.00000 0.00000 -0.00163 0.00000
|
|
25 12D+2 0.00000 -0.01125 0.00925 0.00000 -0.01886
|
|
26 12D-2 0.00000 0.00467 -0.05685 0.00000 0.01217
|
|
27 13D 0 0.00000 -0.05633 0.07206 0.00000 -0.23744
|
|
28 13D+1 -0.05730 0.00000 0.00000 0.05185 0.00000
|
|
29 13D-1 0.01358 0.00000 0.00000 0.14488 0.00000
|
|
30 13D+2 0.00000 0.01592 -0.05876 0.00000 0.10732
|
|
31 13D-2 0.00000 -0.01977 -0.12725 0.00000 -0.07467
|
|
32 14D 0 0.00000 -0.13198 -0.40442 0.00000 0.87149
|
|
33 14D+1 -0.52054 0.00000 0.00000 -0.25865 0.00000
|
|
34 14D-1 0.11322 0.00000 0.00000 -0.53533 0.00000
|
|
35 14D+2 0.00000 0.00090 0.68952 0.00000 -0.41270
|
|
36 14D-2 0.00000 -1.21685 0.98582 0.00000 0.13416
|
|
37 15D 0 0.00000 -0.13634 -0.24507 0.00000 0.50567
|
|
38 15D+1 0.30139 0.00000 0.00000 -0.24218 0.00000
|
|
39 15D-1 -0.06858 0.00000 0.00000 -0.04477 0.00000
|
|
40 15D+2 0.00000 -0.33390 1.44062 0.00000 -1.03037
|
|
41 15D-2 0.00000 0.06414 0.77792 0.00000 -0.08383
|
|
42 16F 0 0.10481 0.00000 0.00000 -0.01723 0.00000
|
|
43 16F+1 0.00000 0.01072 -0.05945 0.00000 -0.48573
|
|
44 16F-1 0.00000 -0.02090 0.14904 0.00000 0.08438
|
|
45 16F+2 -0.11393 0.00000 0.00000 0.20212 0.00000
|
|
46 16F-2 0.07790 0.00000 0.00000 0.46278 0.00000
|
|
47 16F+3 0.00000 -0.10701 -0.11542 0.00000 -0.07947
|
|
48 16F-3 0.00000 -0.18787 0.09221 0.00000 -0.04946
|
|
49 17F 0 -0.25820 0.00000 0.00000 -0.02077 0.00000
|
|
50 17F+1 0.00000 0.03879 0.03973 0.00000 -0.07210
|
|
51 17F-1 0.00000 -0.14180 0.02867 0.00000 0.01685
|
|
52 17F+2 0.30243 0.00000 0.00000 0.03187 0.00000
|
|
53 17F-2 -0.13876 0.00000 0.00000 -0.01180 0.00000
|
|
54 17F+3 0.00000 0.22271 -0.16546 0.00000 0.09643
|
|
55 17F-3 0.00000 0.42790 -0.09911 0.00000 -0.02916
|
|
56 18F 0 0.07906 0.00000 0.00000 -0.05164 0.00000
|
|
57 18F+1 0.00000 0.05001 0.16887 0.00000 -0.90841
|
|
58 18F-1 0.00000 -0.05719 0.21232 0.00000 0.19853
|
|
59 18F+2 -0.09337 0.00000 0.00000 0.39505 0.00000
|
|
60 18F-2 0.02619 0.00000 0.00000 0.59975 0.00000
|
|
61 18F+3 0.00000 0.36240 -0.80132 0.00000 0.19614
|
|
62 18F-3 0.00000 0.16584 -0.52815 0.00000 0.00962
|
|
63 19G 0 0.00000 0.00165 0.01795 0.00000 0.14853
|
|
64 19G+1 -0.13044 0.00000 0.00000 0.04206 0.00000
|
|
65 19G-1 0.02370 0.00000 0.00000 -0.07308 0.00000
|
|
66 19G+2 0.00000 -0.01782 0.00193 0.00000 -0.10815
|
|
67 19G-2 0.00000 -0.06051 -0.03296 0.00000 0.15047
|
|
68 19G+3 0.08171 0.00000 0.00000 0.13505 0.00000
|
|
69 19G-3 -0.06811 0.00000 0.00000 0.07618 0.00000
|
|
70 19G+4 0.00000 0.08060 0.05315 0.00000 0.00811
|
|
71 19G-4 0.00000 0.01469 0.07223 0.00000 -0.07536
|
|
72 20G 0 0.00000 0.01758 -0.03107 0.00000 -0.59273
|
|
73 20G+1 0.01938 0.00000 0.00000 0.07835 0.00000
|
|
74 20G-1 -0.00136 0.00000 0.00000 0.27559 0.00000
|
|
75 20G+2 0.00000 -0.01768 0.00701 0.00000 0.56521
|
|
76 20G-2 0.00000 0.02464 -0.09168 0.00000 -0.31063
|
|
77 20G+3 -0.02325 0.00000 0.00000 -0.48941 0.00000
|
|
78 20G-3 0.00450 0.00000 0.00000 -0.57281 0.00000
|
|
79 20G+4 0.00000 -0.11778 0.33846 0.00000 0.08212
|
|
80 20G-4 0.00000 -0.02595 0.03361 0.00000 -0.01351
|
|
81 21H 0 -0.27074 0.00000 0.00000 0.00440 0.00000
|
|
82 21H+1 0.00000 -0.06660 0.11616 0.00000 0.73674
|
|
83 21H-1 0.00000 -0.05187 -0.06769 0.00000 -0.17383
|
|
84 21H+2 0.32579 0.00000 0.00000 -0.21518 0.00000
|
|
85 21H-2 -0.16167 0.00000 0.00000 -0.44363 0.00000
|
|
86 21H+3 0.00000 0.15407 -0.00540 0.00000 -0.35068
|
|
87 21H-3 0.00000 0.20452 0.02554 0.00000 0.32444
|
|
88 21H+4 -0.18703 0.00000 0.00000 0.65135 0.00000
|
|
89 21H-4 0.25356 0.00000 0.00000 0.52424 0.00000
|
|
90 21H+5 0.00000 -0.47528 -0.21700 0.00000 -0.19821
|
|
91 21H-5 0.00000 -0.28733 0.06036 0.00000 0.20665
|
|
92 2 H 1S 0.00000 0.01835 0.10090 0.00000 -0.27482
|
|
93 2S 0.00000 0.39818 -0.22462 0.00000 1.72512
|
|
94 3S 0.00000 -1.77341 -2.97821 0.00000 1.41422
|
|
95 4S 0.00000 -0.53246 -1.16536 0.00000 0.65818
|
|
96 5S 0.00000 -0.00376 -0.00550 0.00000 -0.01869
|
|
97 6PX 0.00000 0.09771 0.17323 0.00000 0.12094
|
|
98 6PY 0.00000 0.65405 1.07035 0.00000 -0.33975
|
|
99 6PZ 1.15195 0.00000 0.00000 -0.07421 0.00000
|
|
100 7PX 0.00000 0.07732 -0.33855 0.00000 0.74800
|
|
101 7PY 0.00000 -0.42523 -1.35600 0.00000 0.33744
|
|
102 7PZ -1.06482 0.00000 0.00000 0.11433 0.00000
|
|
103 8PX 0.00000 -1.68548 -0.65794 0.00000 -0.05485
|
|
104 8PY 0.00000 -0.69443 3.17154 0.00000 -0.65430
|
|
105 8PZ 0.26441 0.00000 0.00000 -0.35922 0.00000
|
|
106 9PX 0.00000 -0.40896 -0.44455 0.00000 0.05309
|
|
107 9PY 0.00000 0.03720 0.68390 0.00000 -0.08014
|
|
108 9PZ 0.04502 0.00000 0.00000 -0.07102 0.00000
|
|
109 10D 0 0.00000 -0.09946 0.02231 0.00000 -0.06142
|
|
110 10D+1 0.87074 0.00000 0.00000 -0.01413 0.00000
|
|
111 10D-1 -0.18430 0.00000 0.00000 -0.16709 0.00000
|
|
112 10D+2 0.00000 0.56577 -0.03659 0.00000 0.44032
|
|
113 10D-2 0.00000 0.92001 -0.08128 0.00000 -0.07434
|
|
114 11D 0 0.00000 0.31860 0.00865 0.00000 -0.49252
|
|
115 11D+1 -1.08008 0.00000 0.00000 0.04543 0.00000
|
|
116 11D-1 0.23627 0.00000 0.00000 0.74443 0.00000
|
|
117 11D+2 0.00000 -1.06465 0.09572 0.00000 -0.49576
|
|
118 11D-2 0.00000 -1.24973 0.83420 0.00000 0.08863
|
|
119 12D 0 0.00000 0.31352 -0.00246 0.00000 -0.02658
|
|
120 12D+1 0.20878 0.00000 0.00000 -0.08892 0.00000
|
|
121 12D-1 -0.04488 0.00000 0.00000 0.31407 0.00000
|
|
122 12D+2 0.00000 -0.41193 0.48529 0.00000 -0.45026
|
|
123 12D-2 0.00000 -0.19467 1.31538 0.00000 -0.07542
|
|
124 13F 0 -0.03700 0.00000 0.00000 0.02585 0.00000
|
|
125 13F+1 0.00000 0.03201 -0.04218 0.00000 -0.44479
|
|
126 13F-1 0.00000 -0.03994 0.01003 0.00000 0.09595
|
|
127 13F+2 0.04494 0.00000 0.00000 0.21403 0.00000
|
|
128 13F-2 -0.00238 0.00000 0.00000 0.48337 0.00000
|
|
129 13F+3 0.00000 0.01166 -0.05111 0.00000 -0.09429
|
|
130 13F-3 0.00000 0.10830 0.15127 0.00000 0.14506
|
|
131 14F 0 0.25167 0.00000 0.00000 0.02582 0.00000
|
|
132 14F+1 0.00000 0.24150 -0.13012 0.00000 -0.25997
|
|
133 14F-1 0.00000 0.15142 -0.16480 0.00000 0.07343
|
|
134 14F+2 -0.29353 0.00000 0.00000 0.16340 0.00000
|
|
135 14F-2 0.13209 0.00000 0.00000 0.51942 0.00000
|
|
136 14F+3 0.00000 -0.54944 0.40003 0.00000 -0.41683
|
|
137 14F-3 0.00000 -0.57893 0.54493 0.00000 0.12967
|
|
138 15G 0 0.00000 -0.05217 0.08936 0.00000 0.42239
|
|
139 15G+1 0.21236 0.00000 0.00000 -0.04583 0.00000
|
|
140 15G-1 -0.05265 0.00000 0.00000 -0.27917 0.00000
|
|
141 15G+2 0.00000 0.09667 -0.08634 0.00000 -0.36266
|
|
142 15G-2 0.00000 0.07148 0.01960 0.00000 0.16835
|
|
143 15G+3 -0.14920 0.00000 0.00000 0.43930 0.00000
|
|
144 15G-3 0.13215 0.00000 0.00000 0.60856 0.00000
|
|
145 15G+4 0.00000 -0.26352 0.02937 0.00000 -0.26521
|
|
146 15G-4 0.00000 -0.21540 0.15159 0.00000 0.28143
|
|
147 3 Cl 1S 0.00000 0.00143 -0.00237 0.00000 0.00119
|
|
148 2S 0.00000 0.00071 -0.01617 0.00000 0.01036
|
|
149 3S 0.00000 0.03295 -0.01911 0.00000 -0.00110
|
|
150 4S 0.00000 0.14668 -0.11431 0.00000 -0.02161
|
|
151 5S 0.00000 -0.23720 0.37830 0.00000 0.09911
|
|
152 6S 0.00000 -0.08803 -0.21391 0.00000 -0.27924
|
|
153 7S 0.00000 0.00802 0.26872 0.00000 -0.12359
|
|
154 8PX 0.00000 0.00684 0.00179 0.00000 -0.00064
|
|
155 8PY 0.00000 0.00833 -0.02694 0.00000 0.00668
|
|
156 8PZ 0.00053 0.00000 0.00000 -0.00095 0.00000
|
|
157 9PX 0.00000 -0.00302 -0.00101 0.00000 0.00055
|
|
158 9PY 0.00000 -0.00212 0.01101 0.00000 -0.00069
|
|
159 9PZ -0.00016 0.00000 0.00000 -0.00027 0.00000
|
|
160 10PX 0.00000 -0.05755 -0.01959 0.00000 0.01136
|
|
161 10PY 0.00000 -0.01321 0.16895 0.00000 -0.01307
|
|
162 10PZ -0.00320 0.00000 0.00000 -0.00179 0.00000
|
|
163 11PX 0.00000 0.09006 0.05828 0.00000 -0.00361
|
|
164 11PY 0.00000 -0.18418 -0.01521 0.00000 -0.05586
|
|
165 11PZ 0.00558 0.00000 0.00000 -0.00189 0.00000
|
|
166 12PX 0.00000 0.04067 0.00970 0.00000 -0.15958
|
|
167 12PY 0.00000 0.08894 -0.00283 0.00000 -0.27988
|
|
168 12PZ -0.00666 0.00000 0.00000 0.04448 0.00000
|
|
169 13PX 0.00000 -0.00814 0.01866 0.00000 -0.01570
|
|
170 13PY 0.00000 -0.00991 0.08648 0.00000 -0.00678
|
|
171 13PZ -0.00164 0.00000 0.00000 0.00425 0.00000
|
|
172 14D 0 0.00000 -0.09433 0.00062 0.00000 0.07482
|
|
173 14D+1 -0.01877 0.00000 0.00000 0.04266 0.00000
|
|
174 14D-1 -0.01077 0.00000 0.00000 0.05598 0.00000
|
|
175 14D+2 0.00000 -0.05449 0.05169 0.00000 0.11585
|
|
176 14D-2 0.00000 0.01144 0.00801 0.00000 -0.14779
|
|
177 15D 0 0.00000 -0.01445 0.17045 0.00000 -0.01721
|
|
178 15D+1 0.00077 0.00000 0.00000 0.01258 0.00000
|
|
179 15D-1 0.00880 0.00000 0.00000 0.00709 0.00000
|
|
180 15D+2 0.00000 -0.07303 0.21827 0.00000 0.02912
|
|
181 15D-2 0.00000 0.16124 0.02274 0.00000 -0.03936
|
|
182 16D 0 0.00000 0.06298 -0.16532 0.00000 0.03875
|
|
183 16D+1 0.00159 0.00000 0.00000 -0.00942 0.00000
|
|
184 16D-1 -0.00800 0.00000 0.00000 0.01063 0.00000
|
|
185 16D+2 0.00000 0.12893 -0.25094 0.00000 0.03410
|
|
186 16D-2 0.00000 -0.10477 -0.00037 0.00000 0.01231
|
|
187 17D 0 0.00000 -0.02984 0.06880 0.00000 -0.01784
|
|
188 17D+1 -0.00094 0.00000 0.00000 0.00357 0.00000
|
|
189 17D-1 0.00401 0.00000 0.00000 -0.00873 0.00000
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|
190 17D+2 0.00000 -0.05939 0.10637 0.00000 -0.01794
|
|
191 17D-2 0.00000 0.04507 -0.00248 0.00000 -0.00300
|
|
192 18F 0 0.01278 0.00000 0.00000 -0.04408 0.00000
|
|
193 18F+1 0.00000 0.01520 0.03603 0.00000 0.01636
|
|
194 18F-1 0.00000 -0.10870 0.07377 0.00000 0.03222
|
|
195 18F+2 0.00111 0.00000 0.00000 -0.02568 0.00000
|
|
196 18F-2 -0.02010 0.00000 0.00000 0.07117 0.00000
|
|
197 18F+3 0.00000 -0.00942 0.01321 0.00000 0.09447
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|
198 18F-3 0.00000 -0.01973 0.10209 0.00000 0.03257
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|
199 19F 0 -0.01229 0.00000 0.00000 0.02342 0.00000
|
|
200 19F+1 0.00000 -0.04073 -0.00662 0.00000 0.00597
|
|
201 19F-1 0.00000 -0.06542 0.18371 0.00000 -0.04896
|
|
202 19F+2 -0.00038 0.00000 0.00000 -0.01099 0.00000
|
|
203 19F-2 -0.00147 0.00000 0.00000 -0.00555 0.00000
|
|
204 19F+3 0.00000 -0.11628 -0.00294 0.00000 -0.00544
|
|
205 19F-3 0.00000 -0.12934 0.19908 0.00000 -0.01837
|
|
206 20F 0 0.00574 0.00000 0.00000 -0.01832 0.00000
|
|
207 20F+1 0.00000 0.01341 -0.00195 0.00000 0.00097
|
|
208 20F-1 0.00000 0.04417 -0.07991 0.00000 0.02840
|
|
209 20F+2 0.00107 0.00000 0.00000 -0.00553 0.00000
|
|
210 20F-2 0.00234 0.00000 0.00000 0.00496 0.00000
|
|
211 20F+3 0.00000 0.04163 -0.00118 0.00000 0.00984
|
|
212 20F-3 0.00000 0.06760 -0.10187 0.00000 0.02448
|
|
213 21G 0 0.00000 0.08287 -0.09643 0.00000 0.00828
|
|
214 21G+1 -0.00081 0.00000 0.00000 -0.00723 0.00000
|
|
215 21G-1 0.00438 0.00000 0.00000 -0.01003 0.00000
|
|
216 21G+2 0.00000 0.10022 -0.14885 0.00000 0.02888
|
|
217 21G-2 0.00000 0.00343 0.05170 0.00000 0.00769
|
|
218 21G+3 0.01568 0.00000 0.00000 -0.05357 0.00000
|
|
219 21G-3 -0.00403 0.00000 0.00000 -0.00981 0.00000
|
|
220 21G+4 0.00000 0.06700 -0.17708 0.00000 0.02165
|
|
221 21G-4 0.00000 -0.05496 0.01276 0.00000 0.02311
|
|
222 22G 0 0.00000 -0.01659 -0.00089 0.00000 0.00632
|
|
223 22G+1 0.00227 0.00000 0.00000 -0.00033 0.00000
|
|
224 22G-1 -0.00381 0.00000 0.00000 0.00216 0.00000
|
|
225 22G+2 0.00000 -0.01425 0.00285 0.00000 -0.00332
|
|
226 22G-2 0.00000 -0.01590 -0.02613 0.00000 -0.00166
|
|
227 22G+3 -0.00525 0.00000 0.00000 0.01922 0.00000
|
|
228 22G-3 0.00255 0.00000 0.00000 -0.00719 0.00000
|
|
229 22G+4 0.00000 0.00442 0.01058 0.00000 -0.01017
|
|
230 22G-4 0.00000 -0.00432 -0.01096 0.00000 -0.01537
|
|
231 23H 0 0.00067 0.00000 0.00000 -0.01221 0.00000
|
|
232 23H+1 0.00000 -0.00085 -0.00541 0.00000 0.00418
|
|
233 23H-1 0.00000 0.04594 -0.06045 0.00000 0.01513
|
|
234 23H+2 0.00208 0.00000 0.00000 -0.01354 0.00000
|
|
235 23H-2 0.00049 0.00000 0.00000 0.00996 0.00000
|
|
236 23H+3 0.00000 0.00568 -0.00826 0.00000 0.00961
|
|
237 23H-3 0.00000 0.03906 -0.07421 0.00000 0.01937
|
|
238 23H+4 0.00419 0.00000 0.00000 0.00675 0.00000
|
|
239 23H-4 0.00808 0.00000 0.00000 0.00647 0.00000
|
|
240 23H+5 0.00000 0.03571 0.02767 0.00000 0.02832
|
|
241 23H-5 0.00000 0.02477 -0.09135 0.00000 0.00956
|
|
211 212 213 214 215
|
|
V V V V V
|
|
Eigenvalues -- 17.78560 17.89719 18.10321 18.34304 18.70087
|
|
1 1 O 1S 0.00000 -0.00614 0.00600 -0.00892 0.00000
|
|
2 2S 0.00000 -0.00475 -0.04144 -0.11853 0.00000
|
|
3 3S 0.00000 0.06383 -0.25336 -0.84201 0.00000
|
|
4 4S 0.00000 -0.23783 0.62242 2.59131 0.00000
|
|
5 5S 0.00000 -3.47866 0.56599 -4.10838 0.00000
|
|
6 6S 0.00000 -0.79861 0.75340 -2.23762 0.00000
|
|
7 7PX 0.00000 0.20033 -0.10223 1.02177 0.00000
|
|
8 7PY 0.00000 0.18805 0.59511 -0.21754 0.00000
|
|
9 7PZ -0.21718 0.00000 0.00000 0.00000 -0.01437
|
|
10 8PX 0.00000 -0.24283 0.18653 -2.09010 0.00000
|
|
11 8PY 0.00000 -0.49938 -1.39822 0.42718 0.00000
|
|
12 8PZ 0.60367 0.00000 0.00000 0.00000 0.02418
|
|
13 9PX 0.00000 1.50800 -0.81075 1.76964 0.00000
|
|
14 9PY 0.00000 0.57143 2.13977 -0.34442 0.00000
|
|
15 9PZ -0.87755 0.00000 0.00000 0.00000 -0.00555
|
|
16 10PX 0.00000 0.53976 0.21097 2.42234 0.00000
|
|
17 10PY 0.00000 1.37209 -0.45426 -1.01697 0.00000
|
|
18 10PZ -0.38767 0.00000 0.00000 0.00000 -0.12357
|
|
19 11PX 0.00000 0.08030 -0.08090 0.35772 0.00000
|
|
20 11PY 0.00000 0.00991 -0.04449 -0.11805 0.00000
|
|
21 11PZ -0.07836 0.00000 0.00000 0.00000 -0.00308
|
|
22 12D 0 0.00000 -0.06392 -0.00923 -0.04347 0.00000
|
|
23 12D+1 0.07681 0.00000 0.00000 0.00000 -0.00844
|
|
24 12D-1 -0.02161 0.00000 0.00000 0.00000 -0.04764
|
|
25 12D+2 0.00000 0.05321 -0.06404 0.08714 0.00000
|
|
26 12D-2 0.00000 -0.04899 -0.04410 -0.04228 0.00000
|
|
27 13D 0 0.00000 0.03029 -0.04218 -0.17424 0.00000
|
|
28 13D+1 -0.28723 0.00000 0.00000 0.00000 0.00485
|
|
29 13D-1 0.06196 0.00000 0.00000 0.00000 -0.00394
|
|
30 13D+2 0.00000 -0.19599 0.07384 0.33769 0.00000
|
|
31 13D-2 0.00000 0.16549 0.26716 -0.10077 0.00000
|
|
32 14D 0 0.00000 0.15136 0.06121 0.15268 0.00000
|
|
33 14D+1 1.04546 0.00000 0.00000 0.00000 0.01147
|
|
34 14D-1 -0.21894 0.00000 0.00000 0.00000 0.10752
|
|
35 14D+2 0.00000 0.23185 -0.04578 -0.51491 0.00000
|
|
36 14D-2 0.00000 -0.74343 -1.13299 0.05315 0.00000
|
|
37 15D 0 0.00000 0.02368 -0.03139 0.52439 0.00000
|
|
38 15D+1 0.41435 0.00000 0.00000 0.00000 0.10230
|
|
39 15D-1 -0.16024 0.00000 0.00000 0.00000 0.12497
|
|
40 15D+2 0.00000 0.08538 -0.86552 -0.97170 0.00000
|
|
41 15D-2 0.00000 -0.83075 -0.04408 0.81917 0.00000
|
|
42 16F 0 0.38995 0.00000 0.00000 0.00000 -0.30714
|
|
43 16F+1 0.00000 0.01974 -0.09533 -0.45768 0.00000
|
|
44 16F-1 0.00000 -0.06845 -0.41873 0.09501 0.00000
|
|
45 16F+2 -0.40672 0.00000 0.00000 0.00000 -0.14920
|
|
46 16F-2 0.16679 0.00000 0.00000 0.00000 0.20743
|
|
47 16F+3 0.00000 -0.28125 0.21516 0.52584 0.00000
|
|
48 16F-3 0.00000 0.23922 0.43222 -0.27530 0.00000
|
|
49 17F 0 0.05970 0.00000 0.00000 0.00000 0.20184
|
|
50 17F+1 0.00000 0.11746 -0.01551 0.48995 0.00000
|
|
51 17F-1 0.00000 -0.03679 0.13295 -0.11831 0.00000
|
|
52 17F+2 -0.08559 0.00000 0.00000 0.00000 0.08404
|
|
53 17F-2 0.04687 0.00000 0.00000 0.00000 -0.15180
|
|
54 17F+3 0.00000 -0.04129 0.08172 -0.51668 0.00000
|
|
55 17F-3 0.00000 0.21045 -0.00300 0.37130 0.00000
|
|
56 18F 0 0.53070 0.00000 0.00000 0.00000 0.01556
|
|
57 18F+1 0.00000 0.19827 -0.15542 -0.21310 0.00000
|
|
58 18F-1 0.00000 -0.24768 -0.23384 0.04422 0.00000
|
|
59 18F+2 -0.62826 0.00000 0.00000 0.00000 -0.02762
|
|
60 18F-2 0.33635 0.00000 0.00000 0.00000 -0.15758
|
|
61 18F+3 0.00000 -0.36069 0.83808 0.56438 0.00000
|
|
62 18F-3 0.00000 0.91544 0.68349 -0.24306 0.00000
|
|
63 19G 0 0.00000 -0.13565 0.00390 -0.11911 0.00000
|
|
64 19G+1 0.31002 0.00000 0.00000 0.00000 0.66428
|
|
65 19G-1 -0.06144 0.00000 0.00000 0.00000 0.65042
|
|
66 19G+2 0.00000 0.13334 -0.12480 0.12536 0.00000
|
|
67 19G-2 0.00000 -0.04799 -0.19242 -0.28179 0.00000
|
|
68 19G+3 -0.17247 0.00000 0.00000 0.00000 0.50943
|
|
69 19G-3 0.16788 0.00000 0.00000 0.00000 -0.29850
|
|
70 19G+4 0.00000 -0.14453 0.29155 -0.10312 0.00000
|
|
71 19G-4 0.00000 0.21105 0.10329 0.11936 0.00000
|
|
72 20G 0 0.00000 0.16088 -0.11100 0.18790 0.00000
|
|
73 20G+1 -0.70039 0.00000 0.00000 0.00000 -0.31948
|
|
74 20G-1 0.15454 0.00000 0.00000 0.00000 -0.33873
|
|
75 20G+2 0.00000 -0.31311 0.25861 -0.18173 0.00000
|
|
76 20G-2 0.00000 0.21293 0.25546 0.22230 0.00000
|
|
77 20G+3 0.49082 0.00000 0.00000 0.00000 -0.20093
|
|
78 20G-3 -0.39339 0.00000 0.00000 0.00000 0.21450
|
|
79 20G+4 0.00000 0.46966 -0.74581 0.02470 0.00000
|
|
80 20G-4 0.00000 -0.91134 -0.45879 -0.20021 0.00000
|
|
81 21H 0 -0.36460 0.00000 0.00000 0.00000 -0.04915
|
|
82 21H+1 0.00000 -0.14315 0.15182 -0.18512 0.00000
|
|
83 21H-1 0.00000 0.05430 0.06563 0.06139 0.00000
|
|
84 21H+2 0.44185 0.00000 0.00000 0.00000 0.01837
|
|
85 21H-2 -0.21194 0.00000 0.00000 0.00000 0.07148
|
|
86 21H+3 0.00000 0.23822 -0.25189 0.09551 0.00000
|
|
87 21H-3 0.00000 -0.22066 -0.11476 -0.15023 0.00000
|
|
88 21H+4 -0.27256 0.00000 0.00000 0.00000 -0.04912
|
|
89 21H-4 0.31905 0.00000 0.00000 0.00000 -0.07955
|
|
90 21H+5 0.00000 -0.39173 0.52388 0.03335 0.00000
|
|
91 21H-5 0.00000 0.85661 0.23625 0.12248 0.00000
|
|
92 2 H 1S 0.00000 0.36727 -0.08376 0.08960 0.00000
|
|
93 2S 0.00000 -3.36022 0.84648 -0.59873 0.00000
|
|
94 3S 0.00000 4.23374 -0.99867 4.54732 0.00000
|
|
95 4S 0.00000 0.44656 -0.63928 1.86836 0.00000
|
|
96 5S 0.00000 0.13149 0.01084 0.01423 0.00000
|
|
97 6PX 0.00000 -0.42212 0.17798 0.41479 0.00000
|
|
98 6PY 0.00000 -0.06008 1.00204 0.18463 0.00000
|
|
99 6PZ -1.07342 0.00000 0.00000 0.00000 0.03330
|
|
100 7PX 0.00000 -1.12785 0.02028 -0.86436 0.00000
|
|
101 7PY 0.00000 0.52642 -1.73695 -0.27852 0.00000
|
|
102 7PZ 1.75733 0.00000 0.00000 0.00000 -0.06039
|
|
103 8PX 0.00000 2.62851 -1.31304 1.99037 0.00000
|
|
104 8PY 0.00000 -2.04919 -0.35160 -0.18113 0.00000
|
|
105 8PZ 0.52229 0.00000 0.00000 0.00000 0.07172
|
|
106 9PX 0.00000 0.73487 -0.45936 1.09463 0.00000
|
|
107 9PY 0.00000 -0.56891 0.08060 -0.14485 0.00000
|
|
108 9PZ 0.30792 0.00000 0.00000 0.00000 0.02275
|
|
109 10D 0 0.00000 0.50027 -0.05557 -0.09421 0.00000
|
|
110 10D+1 0.36729 0.00000 0.00000 0.00000 0.00176
|
|
111 10D-1 -0.08312 0.00000 0.00000 0.00000 0.05286
|
|
112 10D+2 0.00000 -0.57149 0.04159 0.04829 0.00000
|
|
113 10D-2 0.00000 0.37692 -0.26604 -0.07768 0.00000
|
|
114 11D 0 0.00000 -0.76316 0.06428 0.32979 0.00000
|
|
115 11D+1 0.77276 0.00000 0.00000 0.00000 -0.02921
|
|
116 11D-1 -0.16705 0.00000 0.00000 0.00000 -0.15791
|
|
117 11D+2 0.00000 0.30083 -0.71142 -0.33003 0.00000
|
|
118 11D-2 0.00000 -0.72267 -0.75395 0.01445 0.00000
|
|
119 12D 0 0.00000 -0.56276 0.39055 -0.15516 0.00000
|
|
120 12D+1 0.14938 0.00000 0.00000 0.00000 0.01358
|
|
121 12D-1 0.00368 0.00000 0.00000 0.00000 -0.08171
|
|
122 12D+2 0.00000 0.33466 -0.25586 0.44498 0.00000
|
|
123 12D-2 0.00000 -0.90173 0.11527 0.00149 0.00000
|
|
124 13F 0 -0.38855 0.00000 0.00000 0.00000 0.00368
|
|
125 13F+1 0.00000 -0.03257 -0.08321 0.19949 0.00000
|
|
126 13F-1 0.00000 0.03878 0.16232 -0.02468 0.00000
|
|
127 13F+2 0.44926 0.00000 0.00000 0.00000 -0.01894
|
|
128 13F-2 -0.22460 0.00000 0.00000 0.00000 -0.03721
|
|
129 13F+3 0.00000 -0.34560 -0.36665 -0.21864 0.00000
|
|
130 13F-3 0.00000 0.13299 -0.40183 0.04043 0.00000
|
|
131 14F 0 0.05747 0.00000 0.00000 0.00000 -0.06941
|
|
132 14F+1 0.00000 -0.30935 0.11200 0.27441 0.00000
|
|
133 14F-1 0.00000 0.14238 -0.04667 -0.05617 0.00000
|
|
134 14F+2 -0.05212 0.00000 0.00000 0.00000 -0.09880
|
|
135 14F-2 0.06056 0.00000 0.00000 0.00000 -0.11225
|
|
136 14F+3 0.00000 -0.19089 -0.00091 -0.07382 0.00000
|
|
137 14F-3 0.00000 -0.22138 0.02237 0.15328 0.00000
|
|
138 15G 0 0.00000 0.07109 0.08197 -0.23193 0.00000
|
|
139 15G+1 -0.08885 0.00000 0.00000 0.00000 -0.04081
|
|
140 15G-1 0.01913 0.00000 0.00000 0.00000 0.05683
|
|
141 15G+2 0.00000 0.03616 -0.08863 0.29356 0.00000
|
|
142 15G-2 0.00000 0.02385 0.05055 -0.12174 0.00000
|
|
143 15G+3 0.06808 0.00000 0.00000 0.00000 -0.08735
|
|
144 15G-3 -0.05104 0.00000 0.00000 0.00000 -0.01656
|
|
145 15G+4 0.00000 -0.42841 -0.06195 -0.19435 0.00000
|
|
146 15G-4 0.00000 0.35901 -0.08755 0.22849 0.00000
|
|
147 3 Cl 1S 0.00000 0.00269 0.00146 -0.00067 0.00000
|
|
148 2S 0.00000 0.00084 -0.00035 0.00056 0.00000
|
|
149 3S 0.00000 0.06744 0.04294 -0.01895 0.00000
|
|
150 4S 0.00000 0.32403 0.21491 -0.08545 0.00000
|
|
151 5S 0.00000 -0.86588 -0.33176 0.21027 0.00000
|
|
152 6S 0.00000 0.93362 -0.23078 -0.25195 0.00000
|
|
153 7S 0.00000 0.15407 0.01021 -0.13067 0.00000
|
|
154 8PX 0.00000 -0.00102 0.00414 -0.00007 0.00000
|
|
155 8PY 0.00000 0.02319 0.01087 -0.00572 0.00000
|
|
156 8PZ 0.00016 0.00000 0.00000 0.00000 0.00554
|
|
157 9PX 0.00000 0.00102 -0.00283 -0.00077 0.00000
|
|
158 9PY 0.00000 -0.00473 -0.00145 0.00040 0.00000
|
|
159 9PZ 0.00011 0.00000 0.00000 0.00000 -0.00064
|
|
160 10PX 0.00000 0.02992 -0.06392 -0.01173 0.00000
|
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161 10PY 0.00000 -0.11402 -0.00241 0.01819 0.00000
|
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162 10PZ 0.00274 0.00000 0.00000 0.00000 -0.03114
|
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163 11PX 0.00000 -0.10240 0.14756 -0.00677 0.00000
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164 11PY 0.00000 -0.05596 -0.32646 0.01184 0.00000
|
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165 11PZ -0.00582 0.00000 0.00000 0.00000 0.03257
|
|
166 12PX 0.00000 -0.01080 -0.06135 0.19402 0.00000
|
|
167 12PY 0.00000 0.81921 0.04395 -0.30121 0.00000
|
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168 12PZ -0.02725 0.00000 0.00000 0.00000 0.04953
|
|
169 13PX 0.00000 0.01310 0.01005 -0.01589 0.00000
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|
170 13PY 0.00000 -0.03449 -0.00463 -0.00431 0.00000
|
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171 13PZ 0.00779 0.00000 0.00000 0.00000 -0.00156
|
|
172 14D 0 0.00000 -0.18780 -0.13210 0.07218 0.00000
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173 14D+1 0.01329 0.00000 0.00000 0.00000 -0.01409
|
|
174 14D-1 -0.02770 0.00000 0.00000 0.00000 0.03190
|
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175 14D+2 0.00000 -0.38815 -0.01030 0.15008 0.00000
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176 14D-2 0.00000 -0.00197 -0.04571 0.18868 0.00000
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177 15D 0 0.00000 -0.14053 -0.00851 0.01660 0.00000
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178 15D+1 -0.00028 0.00000 0.00000 0.00000 -0.04253
|
|
179 15D-1 -0.01202 0.00000 0.00000 0.00000 0.09540
|
|
180 15D+2 0.00000 -0.15329 -0.01850 0.05994 0.00000
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181 15D-2 0.00000 -0.06595 0.14069 0.06071 0.00000
|
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182 16D 0 0.00000 0.12520 0.08247 -0.02064 0.00000
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|
183 16D+1 0.00015 0.00000 0.00000 0.00000 0.03961
|
|
184 16D-1 -0.00082 0.00000 0.00000 0.00000 -0.07520
|
|
185 16D+2 0.00000 0.17415 0.12038 -0.06079 0.00000
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|
186 16D-2 0.00000 -0.00969 -0.02916 -0.01732 0.00000
|
|
187 17D 0 0.00000 -0.05114 -0.03443 0.00918 0.00000
|
|
188 17D+1 -0.00085 0.00000 0.00000 0.00000 -0.01824
|
|
189 17D-1 0.00107 0.00000 0.00000 0.00000 0.03167
|
|
190 17D+2 0.00000 -0.07564 -0.04788 0.02718 0.00000
|
|
191 17D-2 0.00000 0.00700 -0.00149 0.00096 0.00000
|
|
192 18F 0 0.00308 0.00000 0.00000 0.00000 0.00289
|
|
193 18F+1 0.00000 -0.02327 0.00767 -0.02893 0.00000
|
|
194 18F-1 0.00000 -0.11034 -0.16213 0.02972 0.00000
|
|
195 18F+2 0.03448 0.00000 0.00000 0.00000 -0.00911
|
|
196 18F-2 0.01526 0.00000 0.00000 0.00000 -0.01393
|
|
197 18F+3 0.00000 0.01445 0.02841 -0.14287 0.00000
|
|
198 18F-3 0.00000 -0.18724 0.04627 0.08586 0.00000
|
|
199 19F 0 -0.00392 0.00000 0.00000 0.00000 -0.07919
|
|
200 19F+1 0.00000 -0.00833 -0.00151 0.00128 0.00000
|
|
201 19F-1 0.00000 -0.11646 -0.08271 0.01401 0.00000
|
|
202 19F+2 -0.01195 0.00000 0.00000 0.00000 -0.07599
|
|
203 19F-2 0.00852 0.00000 0.00000 0.00000 -0.08298
|
|
204 19F+3 0.00000 -0.03028 -0.10120 -0.00653 0.00000
|
|
205 19F-3 0.00000 -0.05301 -0.13995 0.03033 0.00000
|
|
206 20F 0 0.00578 0.00000 0.00000 0.00000 0.03619
|
|
207 20F+1 0.00000 0.01212 -0.01482 -0.00753 0.00000
|
|
208 20F-1 0.00000 0.05067 0.05118 -0.01130 0.00000
|
|
209 20F+2 0.00808 0.00000 0.00000 0.00000 0.03268
|
|
210 20F-2 -0.00152 0.00000 0.00000 0.00000 0.04517
|
|
211 20F+3 0.00000 0.03027 -0.00198 -0.01921 0.00000
|
|
212 20F-3 0.00000 0.04513 0.06759 -0.02180 0.00000
|
|
213 21G 0 0.00000 0.04881 0.11696 -0.00964 0.00000
|
|
214 21G+1 -0.00641 0.00000 0.00000 0.00000 0.02821
|
|
215 21G-1 -0.02253 0.00000 0.00000 0.00000 -0.05054
|
|
216 21G+2 0.00000 0.07894 0.13995 -0.01340 0.00000
|
|
217 21G-2 0.00000 -0.06139 0.03033 0.00786 0.00000
|
|
218 21G+3 -0.01933 0.00000 0.00000 0.00000 0.08624
|
|
219 21G-3 0.02589 0.00000 0.00000 0.00000 -0.02611
|
|
220 21G+4 0.00000 0.07303 0.02098 -0.05600 0.00000
|
|
221 21G-4 0.00000 -0.02791 -0.02388 -0.04998 0.00000
|
|
222 22G 0 0.00000 0.01106 -0.01640 -0.00020 0.00000
|
|
223 22G+1 -0.00096 0.00000 0.00000 0.00000 -0.00396
|
|
224 22G-1 0.00667 0.00000 0.00000 0.00000 -0.00366
|
|
225 22G+2 0.00000 0.00387 -0.01279 -0.00323 0.00000
|
|
226 22G-2 0.00000 0.01531 -0.02473 -0.01058 0.00000
|
|
227 22G+3 -0.00259 0.00000 0.00000 0.00000 -0.01757
|
|
228 22G-3 -0.01479 0.00000 0.00000 0.00000 -0.00830
|
|
229 22G+4 0.00000 -0.02503 0.05159 0.00783 0.00000
|
|
230 22G-4 0.00000 -0.02319 -0.03474 -0.00178 0.00000
|
|
231 23H 0 0.01530 0.00000 0.00000 0.00000 0.03226
|
|
232 23H+1 0.00000 0.01654 -0.01195 -0.01003 0.00000
|
|
233 23H-1 0.00000 0.03523 0.05570 -0.01522 0.00000
|
|
234 23H+2 0.01676 0.00000 0.00000 0.00000 0.03780
|
|
235 23H-2 -0.00352 0.00000 0.00000 0.00000 0.03271
|
|
236 23H+3 0.00000 0.04492 -0.02388 -0.02319 0.00000
|
|
237 23H-3 0.00000 0.03896 0.05715 -0.01246 0.00000
|
|
238 23H+4 0.00113 0.00000 0.00000 0.00000 0.01152
|
|
239 23H-4 -0.01536 0.00000 0.00000 0.00000 0.05934
|
|
240 23H+5 0.00000 0.06845 0.02130 -0.00878 0.00000
|
|
241 23H-5 0.00000 0.00599 0.07335 -0.03050 0.00000
|
|
216 217 218 219 220
|
|
V V V V V
|
|
Eigenvalues -- 18.72751 18.83063 18.91902 18.98097 19.11779
|
|
1 1 O 1S 0.00233 -0.01293 0.00000 -0.00337 0.00000
|
|
2 2S 0.01154 0.08979 0.00000 0.03641 0.00000
|
|
3 3S 0.04573 0.26550 0.00000 0.31147 0.00000
|
|
4 4S 0.32163 1.12187 0.00000 -1.46574 0.00000
|
|
5 5S -1.53432 -2.60645 0.00000 2.22624 0.00000
|
|
6 6S -1.05482 -0.81194 0.00000 1.89098 0.00000
|
|
7 7PX -0.02309 0.34447 0.00000 -0.25414 0.00000
|
|
8 7PY 0.09647 -0.17403 0.00000 -0.02999 0.00000
|
|
9 7PZ 0.00000 0.00000 -0.01969 0.00000 -0.02499
|
|
10 8PX -0.06916 -1.22127 0.00000 0.75519 0.00000
|
|
11 8PY -0.16419 0.50519 0.00000 0.05089 0.00000
|
|
12 8PZ 0.00000 0.00000 0.03901 0.00000 0.04152
|
|
13 9PX 0.61730 2.07485 0.00000 -1.28510 0.00000
|
|
14 9PY -0.03708 -0.77995 0.00000 0.07812 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00196 0.00000 -0.01844
|
|
16 10PX 1.08229 2.21245 0.00000 -0.70796 0.00000
|
|
17 10PY 0.41096 -1.20920 0.00000 -0.83306 0.00000
|
|
18 10PZ 0.00000 0.00000 -0.21384 0.00000 0.06590
|
|
19 11PX 0.09220 0.09635 0.00000 -0.03270 0.00000
|
|
20 11PY 0.10204 -0.07905 0.00000 -0.19453 0.00000
|
|
21 11PZ 0.00000 0.00000 -0.00179 0.00000 0.04773
|
|
22 12D 0 -0.03594 0.03385 0.00000 0.05888 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00995 0.00000 0.02087
|
|
24 12D-1 0.00000 0.00000 -0.09021 0.00000 -0.01273
|
|
25 12D+2 -0.05760 0.00132 0.00000 0.10186 0.00000
|
|
26 12D-2 0.05579 0.01795 0.00000 0.08652 0.00000
|
|
27 13D 0 -0.01171 -0.15865 0.00000 0.03943 0.00000
|
|
28 13D+1 0.00000 0.00000 -0.00888 0.00000 0.00520
|
|
29 13D-1 0.00000 0.00000 0.04802 0.00000 0.01345
|
|
30 13D+2 -0.00142 0.25647 0.00000 -0.17292 0.00000
|
|
31 13D-2 -0.00658 -0.15213 0.00000 -0.01321 0.00000
|
|
32 14D 0 0.34599 0.82724 0.00000 -0.29895 0.00000
|
|
33 14D+1 0.00000 0.00000 0.04398 0.00000 -0.08436
|
|
34 14D-1 0.00000 0.00000 -0.02923 0.00000 -0.03863
|
|
35 14D+2 -0.25826 -1.35775 0.00000 0.70207 0.00000
|
|
36 14D-2 0.10904 0.84901 0.00000 0.02169 0.00000
|
|
37 15D 0 0.35470 0.49660 0.00000 -0.61830 0.00000
|
|
38 15D+1 0.00000 0.00000 -0.11080 0.00000 -0.06345
|
|
39 15D-1 0.00000 0.00000 0.28103 0.00000 -0.16903
|
|
40 15D+2 -0.08861 -1.00767 0.00000 -0.11337 0.00000
|
|
41 15D-2 -0.27230 0.64872 0.00000 -0.79183 0.00000
|
|
42 16F 0 0.00000 0.00000 -0.42320 0.00000 -0.41454
|
|
43 16F+1 0.23202 -0.06898 0.00000 0.15308 0.00000
|
|
44 16F-1 0.33716 -0.06269 0.00000 -0.18327 0.00000
|
|
45 16F+2 0.00000 0.00000 -0.34091 0.00000 -0.44643
|
|
46 16F-2 0.00000 0.00000 0.18573 0.00000 -0.15148
|
|
47 16F+3 0.08665 0.10009 0.00000 -0.19543 0.00000
|
|
48 16F-3 0.03174 -0.13327 0.00000 -0.17633 0.00000
|
|
49 17F 0 0.00000 0.00000 0.29752 0.00000 0.29423
|
|
50 17F+1 -0.25159 -0.18255 0.00000 -0.05852 0.00000
|
|
51 17F-1 -0.19352 0.10018 0.00000 0.13102 0.00000
|
|
52 17F+2 0.00000 0.00000 0.20733 0.00000 0.33690
|
|
53 17F-2 0.00000 0.00000 -0.09921 0.00000 0.10315
|
|
54 17F+3 0.03467 0.15775 0.00000 -0.00299 0.00000
|
|
55 17F-3 -0.08705 -0.14757 0.00000 0.04697 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00031 0.00000 -0.11772
|
|
57 18F+1 -0.21697 -0.59909 0.00000 0.12379 0.00000
|
|
58 18F-1 -0.04162 0.25302 0.00000 0.13002 0.00000
|
|
59 18F+2 0.00000 0.00000 0.10077 0.00000 0.08077
|
|
60 18F-2 0.00000 0.00000 0.12919 0.00000 0.19213
|
|
61 18F+3 -0.07797 0.50047 0.00000 -0.68866 0.00000
|
|
62 18F-3 0.01563 -0.60696 0.00000 0.49473 0.00000
|
|
63 19G 0 0.83969 0.04490 0.00000 -0.47545 0.00000
|
|
64 19G+1 0.00000 0.00000 -0.41395 0.00000 -0.09950
|
|
65 19G-1 0.00000 0.00000 0.73277 0.00000 -0.19971
|
|
66 19G+2 0.12043 -0.72043 0.00000 -0.49083 0.00000
|
|
67 19G-2 -0.65056 0.04988 0.00000 -0.74518 0.00000
|
|
68 19G+3 0.00000 0.00000 -0.56442 0.00000 0.61326
|
|
69 19G-3 0.00000 0.00000 0.26793 0.00000 0.82771
|
|
70 19G+4 -0.12707 0.19621 0.00000 -0.29524 0.00000
|
|
71 19G-4 -0.10252 -0.40583 0.00000 -0.03146 0.00000
|
|
72 20G 0 -0.48428 -0.13263 0.00000 0.22022 0.00000
|
|
73 20G+1 0.00000 0.00000 0.19926 0.00000 0.07396
|
|
74 20G-1 0.00000 0.00000 -0.36283 0.00000 0.11600
|
|
75 20G+2 0.01973 0.52732 0.00000 0.27575 0.00000
|
|
76 20G-2 0.28652 -0.12703 0.00000 0.34913 0.00000
|
|
77 20G+3 0.00000 0.00000 0.26256 0.00000 -0.39741
|
|
78 20G-3 0.00000 0.00000 -0.24083 0.00000 -0.50961
|
|
79 20G+4 0.05592 -0.21142 0.00000 0.44158 0.00000
|
|
80 20G-4 0.04683 0.49305 0.00000 -0.01481 0.00000
|
|
81 21H 0 0.00000 0.00000 -0.01916 0.00000 -0.00726
|
|
82 21H+1 0.09271 -0.05086 0.00000 0.14101 0.00000
|
|
83 21H-1 0.04029 -0.01396 0.00000 -0.05742 0.00000
|
|
84 21H+2 0.00000 0.00000 -0.06434 0.00000 -0.05720
|
|
85 21H-2 0.00000 0.00000 -0.04670 0.00000 -0.04515
|
|
86 21H+3 -0.02667 0.04193 0.00000 -0.04836 0.00000
|
|
87 21H-3 0.00037 -0.04576 0.00000 -0.00922 0.00000
|
|
88 21H+4 0.00000 0.00000 -0.01047 0.00000 0.06700
|
|
89 21H-4 0.00000 0.00000 0.05167 0.00000 0.06716
|
|
90 21H+5 -0.02268 -0.02952 0.00000 -0.07549 0.00000
|
|
91 21H-5 0.09190 0.00003 0.00000 -0.00676 0.00000
|
|
92 2 H 1S -0.12840 -0.70921 0.00000 0.29216 0.00000
|
|
93 2S 0.22298 2.59259 0.00000 -1.07175 0.00000
|
|
94 3S 1.58462 3.14388 0.00000 -1.60218 0.00000
|
|
95 4S 0.36223 -0.04220 0.00000 -0.38181 0.00000
|
|
96 5S 0.00537 0.13011 0.00000 0.00341 0.00000
|
|
97 6PX -0.24365 -1.17332 0.00000 0.41113 0.00000
|
|
98 6PY 0.01425 0.24648 0.00000 -0.26181 0.00000
|
|
99 6PZ 0.00000 0.00000 -0.04325 0.00000 0.02007
|
|
100 7PX 0.41044 2.43318 0.00000 -0.84570 0.00000
|
|
101 7PY -0.02180 -0.53454 0.00000 0.45984 0.00000
|
|
102 7PZ 0.00000 0.00000 0.07047 0.00000 -0.03742
|
|
103 8PX 0.67799 0.56201 0.00000 -0.41433 0.00000
|
|
104 8PY -0.39935 0.32321 0.00000 0.06887 0.00000
|
|
105 8PZ 0.00000 0.00000 -0.05509 0.00000 -0.07645
|
|
106 9PX 0.21966 0.04019 0.00000 -0.21124 0.00000
|
|
107 9PY -0.12620 0.12325 0.00000 0.01955 0.00000
|
|
108 9PZ 0.00000 0.00000 -0.02928 0.00000 -0.03729
|
|
109 10D 0 0.08785 -0.00762 0.00000 0.07175 0.00000
|
|
110 10D+1 0.00000 0.00000 -0.00445 0.00000 -0.01246
|
|
111 10D-1 0.00000 0.00000 -0.03489 0.00000 -0.05025
|
|
112 10D+2 -0.00567 -0.00952 0.00000 0.05060 0.00000
|
|
113 10D-2 0.01226 -0.02536 0.00000 -0.03121 0.00000
|
|
114 11D 0 -0.35117 -0.30465 0.00000 -0.09728 0.00000
|
|
115 11D+1 0.00000 0.00000 0.04710 0.00000 0.00417
|
|
116 11D-1 0.00000 0.00000 0.06567 0.00000 0.25028
|
|
117 11D+2 0.14814 0.60201 0.00000 -0.20385 0.00000
|
|
118 11D-2 -0.13219 -0.06915 0.00000 0.33917 0.00000
|
|
119 12D 0 -0.09802 0.25864 0.00000 -0.05869 0.00000
|
|
120 12D+1 0.00000 0.00000 -0.03057 0.00000 0.00713
|
|
121 12D-1 0.00000 0.00000 -0.01790 0.00000 0.18721
|
|
122 12D+2 -0.01122 -0.33950 0.00000 0.07676 0.00000
|
|
123 12D-2 -0.07898 0.39172 0.00000 -0.02026 0.00000
|
|
124 13F 0 0.00000 0.00000 -0.02718 0.00000 0.00120
|
|
125 13F+1 -0.07281 -0.00663 0.00000 -0.09163 0.00000
|
|
126 13F-1 0.02412 -0.01697 0.00000 -0.00575 0.00000
|
|
127 13F+2 0.00000 0.00000 0.03238 0.00000 -0.01820
|
|
128 13F-2 0.00000 0.00000 0.04779 0.00000 0.00316
|
|
129 13F+3 0.01510 0.06832 0.00000 0.04363 0.00000
|
|
130 13F-3 -0.01595 -0.00665 0.00000 0.10682 0.00000
|
|
131 14F 0 0.00000 0.00000 0.05815 0.00000 0.01673
|
|
132 14F+1 -0.14377 0.08718 0.00000 -0.13023 0.00000
|
|
133 14F-1 0.08628 -0.01421 0.00000 0.07248 0.00000
|
|
134 14F+2 0.00000 0.00000 0.05820 0.00000 0.12105
|
|
135 14F-2 0.00000 0.00000 -0.00371 0.00000 0.27067
|
|
136 14F+3 -0.04802 -0.03336 0.00000 0.01377 0.00000
|
|
137 14F-3 0.04285 0.15558 0.00000 0.12149 0.00000
|
|
138 15G 0 0.07067 -0.09265 0.00000 0.11831 0.00000
|
|
139 15G+1 0.00000 0.00000 0.00094 0.00000 -0.00559
|
|
140 15G-1 0.00000 0.00000 -0.02878 0.00000 0.01758
|
|
141 15G+2 -0.01394 0.09972 0.00000 -0.12678 0.00000
|
|
142 15G-2 0.06320 -0.04206 0.00000 0.07515 0.00000
|
|
143 15G+3 0.00000 0.00000 0.10560 0.00000 -0.02509
|
|
144 15G-3 0.00000 0.00000 0.06684 0.00000 -0.01352
|
|
145 15G+4 0.01623 -0.03562 0.00000 0.07998 0.00000
|
|
146 15G-4 0.05116 0.09395 0.00000 0.11688 0.00000
|
|
147 3 Cl 1S 0.00123 -0.00116 0.00000 -0.00029 0.00000
|
|
148 2S 0.01389 -0.00783 0.00000 -0.02208 0.00000
|
|
149 3S -0.00874 -0.00887 0.00000 0.05215 0.00000
|
|
150 4S -0.01539 -0.06447 0.00000 0.15514 0.00000
|
|
151 5S -0.27184 0.34100 0.00000 0.38621 0.00000
|
|
152 6S 0.54442 -0.52084 0.00000 -1.10864 0.00000
|
|
153 7S 0.20291 -0.17342 0.00000 -0.51405 0.00000
|
|
154 8PX -0.00809 -0.00246 0.00000 -0.00785 0.00000
|
|
155 8PY 0.01674 -0.01541 0.00000 -0.02267 0.00000
|
|
156 8PZ 0.00000 0.00000 0.01033 0.00000 0.00563
|
|
157 9PX 0.00136 0.00013 0.00000 0.00141 0.00000
|
|
158 9PY -0.00498 0.00352 0.00000 0.01097 0.00000
|
|
159 9PZ 0.00000 0.00000 -0.00109 0.00000 -0.00038
|
|
160 10PX 0.05386 0.00840 0.00000 0.05552 0.00000
|
|
161 10PY -0.14732 0.10827 0.00000 0.29817 0.00000
|
|
162 10PZ 0.00000 0.00000 -0.05686 0.00000 -0.03035
|
|
163 11PX -0.05703 0.00639 0.00000 -0.02334 0.00000
|
|
164 11PY 0.21256 -0.10793 0.00000 -0.56135 0.00000
|
|
165 11PZ 0.00000 0.00000 0.03321 0.00000 0.04375
|
|
166 12PX -0.15570 -0.01715 0.00000 -0.34208 0.00000
|
|
167 12PY 0.40962 -0.46818 0.00000 -0.87714 0.00000
|
|
168 12PZ 0.00000 0.00000 0.18212 0.00000 -0.04387
|
|
169 13PX 0.00426 0.00995 0.00000 0.00087 0.00000
|
|
170 13PY 0.02375 0.00359 0.00000 -0.08367 0.00000
|
|
171 13PZ 0.00000 0.00000 -0.00286 0.00000 -0.01141
|
|
172 14D 0 -0.07573 0.11103 0.00000 0.19787 0.00000
|
|
173 14D+1 0.00000 0.00000 0.03068 0.00000 -0.01229
|
|
174 14D-1 0.00000 0.00000 0.15530 0.00000 -0.05998
|
|
175 14D+2 -0.14613 0.19494 0.00000 0.29662 0.00000
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176 14D-2 -0.12361 0.01231 0.00000 -0.31842 0.00000
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177 15D 0 -0.16284 0.11556 0.00000 0.26005 0.00000
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|
178 15D+1 0.00000 0.00000 0.02322 0.00000 0.00774
|
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179 15D-1 0.00000 0.00000 0.19276 0.00000 0.09032
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|
180 15D+2 -0.18935 0.16138 0.00000 0.45966 0.00000
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181 15D-2 -0.16939 -0.03154 0.00000 -0.20282 0.00000
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182 16D 0 0.09422 -0.08245 0.00000 -0.08697 0.00000
|
|
183 16D+1 0.00000 0.00000 -0.02592 0.00000 0.00020
|
|
184 16D-1 0.00000 0.00000 -0.15316 0.00000 -0.07333
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|
185 16D+2 0.08929 -0.10150 0.00000 -0.14634 0.00000
|
|
186 16D-2 0.11274 0.03934 0.00000 0.12714 0.00000
|
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187 17D 0 -0.03343 0.03019 0.00000 0.01737 0.00000
|
|
188 17D+1 0.00000 0.00000 0.01198 0.00000 -0.00068
|
|
189 17D-1 0.00000 0.00000 0.06179 0.00000 0.03032
|
|
190 17D+2 -0.02500 0.03371 0.00000 0.02624 0.00000
|
|
191 17D-2 -0.04425 -0.01695 0.00000 -0.04670 0.00000
|
|
192 18F 0 0.00000 0.00000 -0.05736 0.00000 0.02513
|
|
193 18F+1 0.00778 -0.01293 0.00000 0.05254 0.00000
|
|
194 18F-1 -0.01640 0.05854 0.00000 0.06658 0.00000
|
|
195 18F+2 0.00000 0.00000 -0.06492 0.00000 0.04478
|
|
196 18F-2 0.00000 0.00000 0.04312 0.00000 -0.01827
|
|
197 18F+3 0.07196 -0.01944 0.00000 0.20615 0.00000
|
|
198 18F-3 -0.04035 0.06740 0.00000 0.02506 0.00000
|
|
199 19F 0 0.00000 0.00000 -0.13477 0.00000 -0.06329
|
|
200 19F+1 0.05094 0.03020 0.00000 0.04250 0.00000
|
|
201 19F-1 -0.15530 0.11325 0.00000 0.17835 0.00000
|
|
202 19F+2 0.00000 0.00000 -0.17871 0.00000 -0.11124
|
|
203 19F-2 0.00000 0.00000 0.04749 0.00000 -0.00053
|
|
204 19F+3 0.14033 0.04969 0.00000 0.15635 0.00000
|
|
205 19F-3 -0.07028 0.06027 0.00000 0.24555 0.00000
|
|
206 20F 0 0.00000 0.00000 0.05743 0.00000 0.02690
|
|
207 20F+1 -0.02019 -0.01531 0.00000 -0.01327 0.00000
|
|
208 20F-1 0.05348 -0.04509 0.00000 -0.02112 0.00000
|
|
209 20F+2 0.00000 0.00000 0.07468 0.00000 0.05063
|
|
210 20F-2 0.00000 0.00000 -0.02866 0.00000 0.00560
|
|
211 20F+3 -0.05043 -0.02733 0.00000 -0.04544 0.00000
|
|
212 20F-3 0.00506 -0.01260 0.00000 -0.02338 0.00000
|
|
213 21G 0 0.05376 -0.06550 0.00000 -0.05245 0.00000
|
|
214 21G+1 0.00000 0.00000 -0.03073 0.00000 0.01839
|
|
215 21G-1 0.00000 0.00000 -0.12573 0.00000 -0.02951
|
|
216 21G+2 0.06666 -0.06668 0.00000 -0.06210 0.00000
|
|
217 21G-2 0.04027 0.02167 0.00000 0.05775 0.00000
|
|
218 21G+3 0.00000 0.00000 -0.08493 0.00000 0.02715
|
|
219 21G-3 0.00000 0.00000 -0.09671 0.00000 -0.05159
|
|
220 21G+4 0.00567 -0.00164 0.00000 -0.03605 0.00000
|
|
221 21G-4 0.08409 0.02276 0.00000 0.14124 0.00000
|
|
222 22G 0 0.00709 -0.00031 0.00000 -0.01668 0.00000
|
|
223 22G+1 0.00000 0.00000 0.00667 0.00000 -0.00759
|
|
224 22G-1 0.00000 0.00000 -0.00780 0.00000 -0.01642
|
|
225 22G+2 0.00903 -0.00825 0.00000 -0.03434 0.00000
|
|
226 22G-2 0.00153 -0.00021 0.00000 -0.00062 0.00000
|
|
227 22G+3 0.00000 0.00000 0.02007 0.00000 -0.00756
|
|
228 22G-3 0.00000 0.00000 -0.01548 0.00000 -0.00686
|
|
229 22G+4 0.02142 -0.02125 0.00000 -0.07135 0.00000
|
|
230 22G-4 0.00869 0.00740 0.00000 0.00289 0.00000
|
|
231 23H 0 0.00000 0.00000 0.05948 0.00000 0.02501
|
|
232 23H+1 -0.01100 -0.00860 0.00000 -0.00801 0.00000
|
|
233 23H-1 0.05768 -0.05895 0.00000 -0.04480 0.00000
|
|
234 23H+2 0.00000 0.00000 0.07830 0.00000 0.04186
|
|
235 23H-2 0.00000 0.00000 -0.02865 0.00000 0.01787
|
|
236 23H+3 -0.03164 -0.02574 0.00000 -0.02352 0.00000
|
|
237 23H-3 0.04119 -0.04051 0.00000 -0.04170 0.00000
|
|
238 23H+4 0.00000 0.00000 0.06219 0.00000 0.06217
|
|
239 23H-4 0.00000 0.00000 -0.05013 0.00000 0.02397
|
|
240 23H+5 -0.03738 -0.03260 0.00000 -0.03462 0.00000
|
|
241 23H-5 -0.00761 0.00744 0.00000 -0.04658 0.00000
|
|
221 222 223 224 225
|
|
V V V V V
|
|
Eigenvalues -- 19.30575 19.48737 19.59183 19.85005 19.93550
|
|
1 1 O 1S -0.00333 0.00000 -0.00469 0.00000 -0.00131
|
|
2 2S -0.01168 0.00000 -0.03789 0.00000 0.00243
|
|
3 3S -0.03570 0.00000 -0.26254 0.00000 0.00468
|
|
4 4S -0.46950 0.00000 0.50806 0.00000 0.20935
|
|
5 5S 1.86683 0.00000 0.91065 0.00000 -0.99253
|
|
6 6S 0.42570 0.00000 1.38643 0.00000 0.41738
|
|
7 7PX 0.03037 0.00000 0.03930 0.00000 -0.03305
|
|
8 7PY -0.12481 0.00000 0.33844 0.00000 0.20761
|
|
9 7PZ 0.00000 -0.08009 0.00000 0.05247 0.00000
|
|
10 8PX 0.07827 0.00000 0.04568 0.00000 0.06754
|
|
11 8PY 0.20212 0.00000 -0.88642 0.00000 -0.47311
|
|
12 8PZ 0.00000 0.18564 0.00000 -0.10349 0.00000
|
|
13 9PX -0.66050 0.00000 -1.20305 0.00000 -0.04792
|
|
14 9PY 0.05993 0.00000 1.86713 0.00000 0.64331
|
|
15 9PZ 0.00000 -0.34984 0.00000 0.10266 0.00000
|
|
16 10PX -0.90503 0.00000 -0.45839 0.00000 1.00397
|
|
17 10PY 0.00095 0.00000 -1.67287 0.00000 -0.56635
|
|
18 10PZ 0.00000 0.94248 0.00000 -0.19090 0.00000
|
|
19 11PX 0.04030 0.00000 -0.01614 0.00000 0.08023
|
|
20 11PY -0.04600 0.00000 -0.31297 0.00000 -0.17127
|
|
21 11PZ 0.00000 0.10288 0.00000 -0.03355 0.00000
|
|
22 12D 0 -0.00922 0.00000 -0.09128 0.00000 -0.02976
|
|
23 12D+1 0.00000 -0.06053 0.00000 0.06565 0.00000
|
|
24 12D-1 0.00000 0.01510 0.00000 -0.02129 0.00000
|
|
25 12D+2 0.12308 0.00000 0.03307 0.00000 0.02170
|
|
26 12D-2 -0.03877 0.00000 -0.00861 0.00000 0.08767
|
|
27 13D 0 0.02029 0.00000 -0.01179 0.00000 0.06635
|
|
28 13D+1 0.00000 0.01492 0.00000 -0.03998 0.00000
|
|
29 13D-1 0.00000 -0.03006 0.00000 -0.06101 0.00000
|
|
30 13D+2 -0.02944 0.00000 -0.02281 0.00000 0.00064
|
|
31 13D-2 0.05080 0.00000 0.06112 0.00000 -0.03650
|
|
32 14D 0 -0.31366 0.00000 -0.03500 0.00000 -0.12613
|
|
33 14D+1 0.00000 0.01193 0.00000 0.10584 0.00000
|
|
34 14D-1 0.00000 0.19805 0.00000 0.27494 0.00000
|
|
35 14D+2 0.23385 0.00000 0.70859 0.00000 -0.06958
|
|
36 14D-2 -0.43862 0.00000 -0.54427 0.00000 0.10515
|
|
37 15D 0 -0.03546 0.00000 -0.47539 0.00000 -0.04340
|
|
38 15D+1 0.00000 -0.05181 0.00000 -0.14670 0.00000
|
|
39 15D-1 0.00000 -0.87593 0.00000 0.22754 0.00000
|
|
40 15D+2 0.00364 0.00000 -1.05028 0.00000 -0.71154
|
|
41 15D-2 -0.00372 0.00000 0.57002 0.00000 -0.46200
|
|
42 16F 0 0.00000 -0.84652 0.00000 0.18779 0.00000
|
|
43 16F+1 0.05433 0.00000 0.47133 0.00000 -0.82350
|
|
44 16F-1 -0.52155 0.00000 0.96604 0.00000 0.45451
|
|
45 16F+2 0.00000 -0.42645 0.00000 0.48742 0.00000
|
|
46 16F-2 0.00000 0.48844 0.00000 1.08759 0.00000
|
|
47 16F+3 0.02371 0.00000 0.36103 0.00000 -0.70310
|
|
48 16F-3 -0.17259 0.00000 0.18419 0.00000 0.36733
|
|
49 17F 0 0.00000 0.70568 0.00000 -0.14211 0.00000
|
|
50 17F+1 0.07944 0.00000 -0.32162 0.00000 0.81624
|
|
51 17F-1 0.36395 0.00000 -0.88213 0.00000 -0.42111
|
|
52 17F+2 0.00000 0.41780 0.00000 -0.53651 0.00000
|
|
53 17F-2 0.00000 -0.44178 0.00000 -1.05576 0.00000
|
|
54 17F+3 -0.12608 0.00000 -0.44015 0.00000 0.66653
|
|
55 17F-3 0.26011 0.00000 -0.07558 0.00000 -0.46386
|
|
56 18F 0 0.00000 -0.56339 0.00000 0.09292 0.00000
|
|
57 18F+1 -0.03605 0.00000 0.11483 0.00000 -0.22780
|
|
58 18F-1 -0.12971 0.00000 0.58353 0.00000 0.15970
|
|
59 18F+2 0.00000 -0.63597 0.00000 0.26275 0.00000
|
|
60 18F-2 0.00000 0.11964 0.00000 0.20834 0.00000
|
|
61 18F+3 0.08043 0.00000 0.55863 0.00000 -0.07564
|
|
62 18F-3 0.43367 0.00000 0.50157 0.00000 0.36170
|
|
63 19G 0 0.51124 0.00000 -0.18317 0.00000 0.07024
|
|
64 19G+1 0.00000 0.06825 0.00000 -0.21175 0.00000
|
|
65 19G-1 0.00000 -0.59336 0.00000 0.03729 0.00000
|
|
66 19G+2 -0.46875 0.00000 -0.42078 0.00000 -0.23020
|
|
67 19G-2 0.30158 0.00000 0.22703 0.00000 -0.12534
|
|
68 19G+3 0.00000 -0.22664 0.00000 0.16001 0.00000
|
|
69 19G-3 0.00000 -0.41298 0.00000 0.25157 0.00000
|
|
70 19G+4 -0.46210 0.00000 -0.10336 0.00000 0.02916
|
|
71 19G-4 0.61167 0.00000 0.29559 0.00000 0.24974
|
|
72 20G 0 -0.24378 0.00000 0.05273 0.00000 0.18385
|
|
73 20G+1 0.00000 -0.06653 0.00000 0.10270 0.00000
|
|
74 20G-1 0.00000 0.35107 0.00000 -0.19176 0.00000
|
|
75 20G+2 0.24096 0.00000 0.33300 0.00000 -0.03168
|
|
76 20G-2 -0.13337 0.00000 -0.11055 0.00000 0.18519
|
|
77 20G+3 0.00000 0.21266 0.00000 0.15788 0.00000
|
|
78 20G-3 0.00000 0.38064 0.00000 0.16406 0.00000
|
|
79 20G+4 0.32785 0.00000 0.01529 0.00000 -0.23044
|
|
80 20G-4 -0.55075 0.00000 -0.40082 0.00000 0.01824
|
|
81 21H 0 0.00000 0.01255 0.00000 0.01048 0.00000
|
|
82 21H+1 0.02502 0.00000 0.10829 0.00000 -0.26730
|
|
83 21H-1 -0.01548 0.00000 -0.02886 0.00000 0.06937
|
|
84 21H+2 0.00000 0.12006 0.00000 0.06361 0.00000
|
|
85 21H-2 0.00000 0.04402 0.00000 0.21211 0.00000
|
|
86 21H+3 -0.02453 0.00000 -0.10867 0.00000 0.08547
|
|
87 21H-3 -0.02404 0.00000 -0.02816 0.00000 -0.11010
|
|
88 21H+4 0.00000 -0.05868 0.00000 -0.30935 0.00000
|
|
89 21H-4 0.00000 -0.08590 0.00000 -0.27468 0.00000
|
|
90 21H+5 -0.05152 0.00000 0.02884 0.00000 0.19143
|
|
91 21H-5 0.05361 0.00000 0.12624 0.00000 -0.21484
|
|
92 2 H 1S 0.18035 0.00000 0.07899 0.00000 0.00742
|
|
93 2S -0.52758 0.00000 0.21716 0.00000 -0.14252
|
|
94 3S -1.31565 0.00000 -1.57540 0.00000 1.20068
|
|
95 4S 0.13020 0.00000 -0.05103 0.00000 -0.13978
|
|
96 5S -0.00792 0.00000 -0.02938 0.00000 0.05979
|
|
97 6PX 0.23175 0.00000 0.19111 0.00000 0.01897
|
|
98 6PY -0.01758 0.00000 0.22418 0.00000 -0.01010
|
|
99 6PZ 0.00000 -0.06874 0.00000 -0.00771 0.00000
|
|
100 7PX -0.53029 0.00000 -0.25896 0.00000 -0.07673
|
|
101 7PY 0.07874 0.00000 -0.46266 0.00000 -0.04172
|
|
102 7PZ 0.00000 0.15589 0.00000 -0.03032 0.00000
|
|
103 8PX -0.72106 0.00000 -1.40453 0.00000 0.36919
|
|
104 8PY -0.25031 0.00000 0.30793 0.00000 -0.48305
|
|
105 8PZ 0.00000 -0.08330 0.00000 -0.07455 0.00000
|
|
106 9PX -0.07181 0.00000 -0.16772 0.00000 -0.02113
|
|
107 9PY -0.14879 0.00000 0.15237 0.00000 0.03685
|
|
108 9PZ 0.00000 -0.04050 0.00000 -0.01282 0.00000
|
|
109 10D 0 0.02345 0.00000 -0.05266 0.00000 -0.05458
|
|
110 10D+1 0.00000 0.03978 0.00000 -0.01185 0.00000
|
|
111 10D-1 0.00000 0.03292 0.00000 0.11007 0.00000
|
|
112 10D+2 0.02439 0.00000 0.08079 0.00000 -0.05963
|
|
113 10D-2 0.03236 0.00000 -0.07685 0.00000 -0.01995
|
|
114 11D 0 0.01174 0.00000 0.16117 0.00000 0.25535
|
|
115 11D+1 0.00000 -0.02860 0.00000 -0.09297 0.00000
|
|
116 11D-1 0.00000 -0.18974 0.00000 -0.42513 0.00000
|
|
117 11D+2 -0.43384 0.00000 -0.64995 0.00000 0.17134
|
|
118 11D-2 -0.02190 0.00000 -0.00389 0.00000 -0.20869
|
|
119 12D 0 -0.15207 0.00000 0.27286 0.00000 0.02298
|
|
120 12D+1 0.00000 -0.06782 0.00000 0.01237 0.00000
|
|
121 12D-1 0.00000 0.05361 0.00000 0.06184 0.00000
|
|
122 12D+2 -0.20823 0.00000 -0.23300 0.00000 -0.01120
|
|
123 12D-2 -0.12036 0.00000 0.20631 0.00000 -0.03713
|
|
124 13F 0 0.00000 -0.02459 0.00000 0.00118 0.00000
|
|
125 13F+1 0.07849 0.00000 -0.05265 0.00000 0.23454
|
|
126 13F-1 -0.01668 0.00000 0.05931 0.00000 -0.02899
|
|
127 13F+2 0.00000 -0.05790 0.00000 -0.13653 0.00000
|
|
128 13F-2 0.00000 -0.08948 0.00000 -0.33950 0.00000
|
|
129 13F+3 -0.08860 0.00000 -0.17416 0.00000 0.17776
|
|
130 13F-3 0.00894 0.00000 0.01644 0.00000 -0.13110
|
|
131 14F 0 0.00000 0.05634 0.00000 -0.02496 0.00000
|
|
132 14F+1 -0.16462 0.00000 0.06245 0.00000 0.17383
|
|
133 14F-1 0.06159 0.00000 -0.06362 0.00000 -0.07282
|
|
134 14F+2 0.00000 -0.06335 0.00000 -0.06951 0.00000
|
|
135 14F-2 0.00000 -0.08505 0.00000 -0.21079 0.00000
|
|
136 14F+3 -0.20220 0.00000 -0.15647 0.00000 0.11532
|
|
137 14F-3 0.05747 0.00000 0.10166 0.00000 -0.05444
|
|
138 15G 0 -0.06896 0.00000 0.04170 0.00000 -0.26947
|
|
139 15G+1 0.00000 0.02127 0.00000 -0.00429 0.00000
|
|
140 15G-1 0.00000 0.02057 0.00000 0.19659 0.00000
|
|
141 15G+2 0.06446 0.00000 -0.03363 0.00000 0.19850
|
|
142 15G-2 -0.03732 0.00000 0.02544 0.00000 -0.12730
|
|
143 15G+3 0.00000 -0.12212 0.00000 -0.25041 0.00000
|
|
144 15G-3 0.00000 -0.05002 0.00000 -0.43176 0.00000
|
|
145 15G+4 -0.04071 0.00000 -0.06474 0.00000 0.30137
|
|
146 15G-4 -0.01812 0.00000 0.10026 0.00000 -0.17344
|
|
147 3 Cl 1S -0.00110 0.00000 0.00174 0.00000 0.00096
|
|
148 2S -0.01228 0.00000 -0.02019 0.00000 -0.00610
|
|
149 3S 0.00601 0.00000 0.11009 0.00000 0.04651
|
|
150 4S -0.00949 0.00000 0.46208 0.00000 0.20759
|
|
151 5S 0.33585 0.00000 -0.23350 0.00000 -0.19804
|
|
152 6S -0.46518 0.00000 -1.12987 0.00000 -0.32286
|
|
153 7S -0.29886 0.00000 -0.24013 0.00000 -0.17667
|
|
154 8PX 0.00500 0.00000 0.01074 0.00000 -0.00043
|
|
155 8PY -0.01709 0.00000 -0.00261 0.00000 0.00567
|
|
156 8PZ 0.00000 -0.01433 0.00000 0.00354 0.00000
|
|
157 9PX -0.00022 0.00000 -0.00124 0.00000 0.00013
|
|
158 9PY 0.00440 0.00000 0.00964 0.00000 0.00326
|
|
159 9PZ 0.00000 0.00131 0.00000 -0.00020 0.00000
|
|
160 10PX -0.01833 0.00000 -0.07538 0.00000 0.00066
|
|
161 10PY 0.14765 0.00000 0.26356 0.00000 0.06252
|
|
162 10PZ 0.00000 0.08613 0.00000 -0.02097 0.00000
|
|
163 11PX -0.06242 0.00000 0.06909 0.00000 0.06773
|
|
164 11PY -0.14539 0.00000 -0.98203 0.00000 -0.34736
|
|
165 11PZ 0.00000 0.01301 0.00000 -0.00817 0.00000
|
|
166 12PX 0.28221 0.00000 0.29401 0.00000 -0.33758
|
|
167 12PY -0.52701 0.00000 -0.38379 0.00000 -0.14157
|
|
168 12PZ 0.00000 -0.67087 0.00000 0.18539 0.00000
|
|
169 13PX -0.00058 0.00000 -0.01897 0.00000 -0.00641
|
|
170 13PY -0.04719 0.00000 -0.04514 0.00000 -0.04205
|
|
171 13PZ 0.00000 0.00245 0.00000 0.00697 0.00000
|
|
172 14D 0 0.13257 0.00000 -0.01165 0.00000 -0.00786
|
|
173 14D+1 0.00000 0.01350 0.00000 0.04453 0.00000
|
|
174 14D-1 0.00000 -0.62270 0.00000 0.18628 0.00000
|
|
175 14D+2 0.22843 0.00000 0.00648 0.00000 0.01844
|
|
176 14D-2 0.27052 0.00000 0.25018 0.00000 -0.32172
|
|
177 15D 0 0.11850 0.00000 0.21831 0.00000 0.04251
|
|
178 15D+1 0.00000 0.01502 0.00000 0.00368 0.00000
|
|
179 15D-1 0.00000 -0.34569 0.00000 0.07991 0.00000
|
|
180 15D+2 0.27307 0.00000 0.34200 0.00000 0.09225
|
|
181 15D-2 0.10601 0.00000 0.25577 0.00000 -0.04519
|
|
182 16D 0 -0.05627 0.00000 0.02731 0.00000 0.04155
|
|
183 16D+1 0.00000 -0.01441 0.00000 -0.00901 0.00000
|
|
184 16D-1 0.00000 0.23865 0.00000 -0.05453 0.00000
|
|
185 16D+2 -0.14855 0.00000 0.07233 0.00000 0.05631
|
|
186 16D-2 -0.10343 0.00000 -0.15024 0.00000 0.03276
|
|
187 17D 0 0.01385 0.00000 -0.02788 0.00000 -0.02209
|
|
188 17D+1 0.00000 0.00636 0.00000 0.00400 0.00000
|
|
189 17D-1 0.00000 -0.08869 0.00000 0.01949 0.00000
|
|
190 17D+2 0.04522 0.00000 -0.05852 0.00000 -0.03093
|
|
191 17D-2 0.04050 0.00000 0.05258 0.00000 -0.01110
|
|
192 18F 0 0.00000 0.26457 0.00000 -0.08616 0.00000
|
|
193 18F+1 -0.05925 0.00000 -0.04003 0.00000 0.05044
|
|
194 18F-1 0.04290 0.00000 -0.08150 0.00000 -0.03408
|
|
195 18F+2 0.00000 0.34553 0.00000 -0.10208 0.00000
|
|
196 18F-2 0.00000 0.02325 0.00000 0.07173 0.00000
|
|
197 18F+3 -0.17462 0.00000 -0.17062 0.00000 0.21232
|
|
198 18F-3 0.07250 0.00000 -0.09092 0.00000 -0.02074
|
|
199 19F 0 0.00000 0.17805 0.00000 -0.03444 0.00000
|
|
200 19F+1 -0.02842 0.00000 -0.04737 0.00000 0.01171
|
|
201 19F-1 0.10716 0.00000 0.01814 0.00000 -0.03533
|
|
202 19F+2 0.00000 0.22774 0.00000 -0.05393 0.00000
|
|
203 19F-2 0.00000 0.02255 0.00000 -0.00104 0.00000
|
|
204 19F+3 -0.13246 0.00000 -0.19431 0.00000 -0.00321
|
|
205 19F-3 0.22172 0.00000 -0.01714 0.00000 -0.02836
|
|
206 20F 0 0.00000 -0.05751 0.00000 0.00907 0.00000
|
|
207 20F+1 0.01355 0.00000 0.01129 0.00000 -0.00397
|
|
208 20F-1 -0.02006 0.00000 0.06388 0.00000 0.03984
|
|
209 20F+2 0.00000 -0.07367 0.00000 0.01635 0.00000
|
|
210 20F-2 0.00000 -0.01240 0.00000 -0.00301 0.00000
|
|
211 20F+3 0.05611 0.00000 0.05200 0.00000 0.00992
|
|
212 20F-3 -0.06284 0.00000 0.09897 0.00000 0.04190
|
|
213 21G 0 -0.01438 0.00000 0.05670 0.00000 0.03164
|
|
214 21G+1 0.00000 -0.01275 0.00000 -0.02387 0.00000
|
|
215 21G-1 0.00000 0.24037 0.00000 -0.06670 0.00000
|
|
216 21G+2 -0.03608 0.00000 0.08625 0.00000 0.05198
|
|
217 21G-2 -0.07302 0.00000 -0.04511 0.00000 0.03384
|
|
218 21G+3 0.00000 -0.04262 0.00000 -0.06531 0.00000
|
|
219 21G-3 0.00000 0.21462 0.00000 -0.05676 0.00000
|
|
220 21G+4 -0.12849 0.00000 0.14322 0.00000 0.05251
|
|
221 21G-4 -0.14584 0.00000 -0.14795 0.00000 0.05982
|
|
222 22G 0 -0.01741 0.00000 -0.02026 0.00000 -0.00259
|
|
223 22G+1 0.00000 0.00159 0.00000 0.00639 0.00000
|
|
224 22G-1 0.00000 -0.00363 0.00000 0.00350 0.00000
|
|
225 22G+2 -0.02658 0.00000 -0.02750 0.00000 -0.00711
|
|
226 22G-2 0.00726 0.00000 -0.01011 0.00000 -0.00672
|
|
227 22G+3 0.00000 0.00922 0.00000 0.01849 0.00000
|
|
228 22G-3 0.00000 -0.00425 0.00000 0.00321 0.00000
|
|
229 22G+4 -0.02707 0.00000 -0.03711 0.00000 -0.00083
|
|
230 22G-4 -0.00643 0.00000 -0.01734 0.00000 -0.01081
|
|
231 23H 0 0.00000 -0.04598 0.00000 0.00962 0.00000
|
|
232 23H+1 0.01387 0.00000 0.00419 0.00000 -0.00118
|
|
233 23H-1 -0.01532 0.00000 0.03720 0.00000 0.02327
|
|
234 23H+2 0.00000 -0.06358 0.00000 0.01227 0.00000
|
|
235 23H-2 0.00000 -0.01069 0.00000 -0.01172 0.00000
|
|
236 23H+3 0.03947 0.00000 0.01772 0.00000 0.00089
|
|
237 23H-3 -0.03259 0.00000 0.04501 0.00000 0.03048
|
|
238 23H+4 0.00000 -0.05681 0.00000 0.00782 0.00000
|
|
239 23H-4 0.00000 -0.02264 0.00000 -0.01977 0.00000
|
|
240 23H+5 0.07795 0.00000 0.05645 0.00000 0.02515
|
|
241 23H-5 -0.09228 0.00000 0.08412 0.00000 0.04605
|
|
226 227 228 229 230
|
|
V V V V V
|
|
Eigenvalues -- 20.04682 20.38617 20.89736 22.20480 22.43705
|
|
1 1 O 1S 0.00000 0.00870 -0.00405 0.00000 0.01659
|
|
2 2S 0.00000 -0.04907 0.19921 0.00000 -0.07373
|
|
3 3S 0.00000 -0.28802 1.16511 0.00000 -0.49132
|
|
4 4S 0.00000 0.48138 -0.91228 0.00000 1.04653
|
|
5 5S 0.00000 0.24516 -6.12784 0.00000 -1.01090
|
|
6 6S 0.00000 -1.10739 -1.61508 0.00000 -0.75301
|
|
7 7PX 0.00000 0.09537 -0.24468 0.00000 0.09992
|
|
8 7PY 0.00000 0.09743 0.07136 0.00000 0.22078
|
|
9 7PZ -0.15040 0.00000 0.00000 0.05115 0.00000
|
|
10 8PX 0.00000 -0.17489 -0.12269 0.00000 -0.18340
|
|
11 8PY 0.00000 -0.09343 -0.04151 0.00000 -0.69419
|
|
12 8PZ 0.20775 0.00000 0.00000 -0.15316 0.00000
|
|
13 9PX 0.00000 0.14283 3.70944 0.00000 0.11561
|
|
14 9PY 0.00000 -0.60472 -0.50824 0.00000 1.15394
|
|
15 9PZ 0.29327 0.00000 0.00000 0.24235 0.00000
|
|
16 10PX 0.00000 -1.10953 3.70553 0.00000 -0.44588
|
|
17 10PY 0.00000 1.74220 -1.87490 0.00000 2.38525
|
|
18 10PZ -0.16190 0.00000 0.00000 0.21878 0.00000
|
|
19 11PX 0.00000 -0.01639 0.16997 0.00000 -0.12187
|
|
20 11PY 0.00000 0.26685 -0.16135 0.00000 0.05618
|
|
21 11PZ -0.03400 0.00000 0.00000 -0.11105 0.00000
|
|
22 12D 0 0.00000 -0.09887 0.62337 0.00000 1.20404
|
|
23 12D+1 -0.45896 0.00000 0.00000 -0.44533 0.00000
|
|
24 12D-1 0.07835 0.00000 0.00000 -1.51425 0.00000
|
|
25 12D+2 0.00000 0.19046 -0.57342 0.00000 0.49608
|
|
26 12D-2 0.00000 0.32798 0.32444 0.00000 -0.80724
|
|
27 13D 0 0.00000 0.05838 -0.49556 0.00000 -1.32736
|
|
28 13D+1 0.25783 0.00000 0.00000 0.50286 0.00000
|
|
29 13D-1 -0.05338 0.00000 0.00000 1.60442 0.00000
|
|
30 13D+2 0.00000 -0.10860 0.47507 0.00000 -0.52396
|
|
31 13D-2 0.00000 -0.18686 -0.23943 0.00000 1.04055
|
|
32 14D 0 0.00000 -0.06678 1.39121 0.00000 0.78792
|
|
33 14D+1 -0.36774 0.00000 0.00000 -0.49816 0.00000
|
|
34 14D-1 0.10186 0.00000 0.00000 -0.97720 0.00000
|
|
35 14D+2 0.00000 0.10969 -2.16158 0.00000 0.25322
|
|
36 14D-2 0.00000 0.13920 0.85734 0.00000 -1.67901
|
|
37 15D 0 0.00000 0.29953 0.29094 0.00000 -0.06800
|
|
38 15D+1 0.09393 0.00000 0.00000 0.03924 0.00000
|
|
39 15D-1 0.21142 0.00000 0.00000 0.25425 0.00000
|
|
40 15D+2 0.00000 0.92764 -1.42538 0.00000 0.51635
|
|
41 15D-2 0.00000 0.27540 0.48788 0.00000 -0.27858
|
|
42 16F 0 -0.35748 0.00000 0.00000 0.09576 0.00000
|
|
43 16F+1 0.00000 0.22045 -0.17683 0.00000 0.07331
|
|
44 16F-1 0.00000 0.02489 0.06450 0.00000 0.15503
|
|
45 16F+2 0.64345 0.00000 0.00000 -0.03696 0.00000
|
|
46 16F-2 -0.11923 0.00000 0.00000 -0.00463 0.00000
|
|
47 16F+3 0.00000 -0.27032 0.23609 0.00000 -0.23060
|
|
48 16F-3 0.00000 -0.70403 -0.23933 0.00000 -0.23237
|
|
49 17F 0 0.10232 0.00000 0.00000 -0.12800 0.00000
|
|
50 17F+1 0.00000 -0.19132 -0.32461 0.00000 -0.02910
|
|
51 17F-1 0.00000 0.07006 0.02962 0.00000 -0.24016
|
|
52 17F+2 -0.36519 0.00000 0.00000 0.09306 0.00000
|
|
53 17F-2 -0.02047 0.00000 0.00000 -0.00911 0.00000
|
|
54 17F+3 0.00000 0.01790 0.25090 0.00000 0.35197
|
|
55 17F-3 0.00000 0.56110 -0.15992 0.00000 0.54122
|
|
56 18F 0 0.13664 0.00000 0.00000 -0.10372 0.00000
|
|
57 18F+1 0.00000 0.17432 -0.35678 0.00000 0.00220
|
|
58 18F-1 0.00000 -0.29323 0.18695 0.00000 -0.26908
|
|
59 18F+2 0.16188 0.00000 0.00000 0.00935 0.00000
|
|
60 18F-2 0.04995 0.00000 0.00000 0.02860 0.00000
|
|
61 18F+3 0.00000 0.37681 0.68406 0.00000 0.09609
|
|
62 18F-3 0.00000 -0.40039 -0.00967 0.00000 0.18370
|
|
63 19G 0 0.00000 0.06206 -0.23163 0.00000 0.08808
|
|
64 19G+1 0.59720 0.00000 0.00000 -0.00468 0.00000
|
|
65 19G-1 -0.04543 0.00000 0.00000 -0.07991 0.00000
|
|
66 19G+2 0.00000 0.02434 0.22318 0.00000 0.00577
|
|
67 19G-2 0.00000 -0.08405 -0.09845 0.00000 0.02220
|
|
68 19G+3 -0.43167 0.00000 0.00000 0.02223 0.00000
|
|
69 19G-3 0.49411 0.00000 0.00000 -0.01777 0.00000
|
|
70 19G+4 0.00000 0.79520 -0.29980 0.00000 0.07264
|
|
71 19G-4 0.00000 0.49750 0.50779 0.00000 -0.07844
|
|
72 20G 0 0.00000 -0.08162 -0.00934 0.00000 -0.08586
|
|
73 20G+1 -0.35885 0.00000 0.00000 0.07673 0.00000
|
|
74 20G-1 -0.01559 0.00000 0.00000 0.09763 0.00000
|
|
75 20G+2 0.00000 -0.02954 0.11287 0.00000 -0.01169
|
|
76 20G-2 0.00000 0.03988 -0.03725 0.00000 0.14771
|
|
77 20G+3 0.29624 0.00000 0.00000 -0.09200 0.00000
|
|
78 20G-3 -0.28296 0.00000 0.00000 0.04610 0.00000
|
|
79 20G+4 0.00000 -0.58609 0.00046 0.00000 -0.37643
|
|
80 20G-4 0.00000 -0.47132 -0.21754 0.00000 -0.25453
|
|
81 21H 0 -0.09363 0.00000 0.00000 0.04226 0.00000
|
|
82 21H+1 0.00000 0.03290 0.05228 0.00000 0.00848
|
|
83 21H-1 0.00000 0.02707 -0.01814 0.00000 0.05149
|
|
84 21H+2 0.09529 0.00000 0.00000 -0.01323 0.00000
|
|
85 21H-2 -0.02575 0.00000 0.00000 -0.00203 0.00000
|
|
86 21H+3 0.00000 -0.07826 -0.06238 0.00000 -0.04340
|
|
87 21H-3 0.00000 -0.02338 0.00397 0.00000 -0.05426
|
|
88 21H+4 -0.12017 0.00000 0.00000 0.06107 0.00000
|
|
89 21H-4 0.03951 0.00000 0.00000 -0.00526 0.00000
|
|
90 21H+5 0.00000 0.08543 0.01196 0.00000 0.17931
|
|
91 21H-5 0.00000 0.17477 -0.01823 0.00000 0.15465
|
|
92 2 H 1S 0.00000 0.00436 -0.68816 0.00000 0.10994
|
|
93 2S 0.00000 0.14198 0.86477 0.00000 -0.26628
|
|
94 3S 0.00000 -0.96944 8.14365 0.00000 -0.79566
|
|
95 4S 0.00000 -0.13929 1.63940 0.00000 -0.26984
|
|
96 5S 0.00000 -0.03925 0.13693 0.00000 0.00843
|
|
97 6PX 0.00000 0.01260 -0.83200 0.00000 0.16445
|
|
98 6PY 0.00000 0.08987 0.22106 0.00000 0.14528
|
|
99 6PZ -0.06813 0.00000 0.00000 0.03744 0.00000
|
|
100 7PX 0.00000 -0.09941 1.47528 0.00000 -0.37732
|
|
101 7PY 0.00000 -0.45784 -0.41912 0.00000 -0.27379
|
|
102 7PZ 0.40617 0.00000 0.00000 -0.07866 0.00000
|
|
103 8PX 0.00000 -0.24424 4.18595 0.00000 -0.44564
|
|
104 8PY 0.00000 0.30418 -1.17698 0.00000 -1.14181
|
|
105 8PZ -0.32889 0.00000 0.00000 -0.24142 0.00000
|
|
106 9PX 0.00000 -0.15644 1.37149 0.00000 -0.12850
|
|
107 9PY 0.00000 0.04721 -0.44288 0.00000 -0.12185
|
|
108 9PZ -0.03933 0.00000 0.00000 0.01564 0.00000
|
|
109 10D 0 0.00000 0.00480 0.01329 0.00000 0.04747
|
|
110 10D+1 0.25177 0.00000 0.00000 -0.00882 0.00000
|
|
111 10D-1 -0.04392 0.00000 0.00000 -0.03551 0.00000
|
|
112 10D+2 0.00000 -0.16417 -0.02335 0.00000 -0.02920
|
|
113 10D-2 0.00000 -0.22046 -0.00046 0.00000 0.01977
|
|
114 11D 0 0.00000 0.03353 -0.86256 0.00000 0.00773
|
|
115 11D+1 -0.18387 0.00000 0.00000 -0.15962 0.00000
|
|
116 11D-1 -0.00386 0.00000 0.00000 0.14396 0.00000
|
|
117 11D+2 0.00000 0.01241 1.22114 0.00000 -0.50396
|
|
118 11D-2 0.00000 0.06376 -0.70354 0.00000 -0.74374
|
|
119 12D 0 0.00000 0.00510 -0.37259 0.00000 -0.06996
|
|
120 12D+1 -0.26109 0.00000 0.00000 -0.07172 0.00000
|
|
121 12D-1 0.07762 0.00000 0.00000 0.01955 0.00000
|
|
122 12D+2 0.00000 0.08209 0.51547 0.00000 -0.14422
|
|
123 12D-2 0.00000 0.15407 -0.38299 0.00000 -0.49039
|
|
124 13F 0 0.06052 0.00000 0.00000 0.03108 0.00000
|
|
125 13F+1 0.00000 -0.02105 -0.33917 0.00000 0.08215
|
|
126 13F-1 0.00000 -0.03036 0.07883 0.00000 0.04252
|
|
127 13F+2 -0.08420 0.00000 0.00000 -0.04546 0.00000
|
|
128 13F-2 -0.01627 0.00000 0.00000 0.01510 0.00000
|
|
129 13F+3 0.00000 -0.06333 0.29960 0.00000 -0.20693
|
|
130 13F-3 0.00000 0.09190 -0.26179 0.00000 -0.16097
|
|
131 14F 0 0.17323 0.00000 0.00000 0.04594 0.00000
|
|
132 14F+1 0.00000 -0.02302 -0.20027 0.00000 -0.07363
|
|
133 14F-1 0.00000 -0.03518 0.04705 0.00000 0.12673
|
|
134 14F+2 -0.20780 0.00000 0.00000 0.00087 0.00000
|
|
135 14F-2 0.08638 0.00000 0.00000 0.11895 0.00000
|
|
136 14F+3 0.00000 0.16043 0.14142 0.00000 -0.24685
|
|
137 14F-3 0.00000 0.12185 -0.15180 0.00000 -0.27977
|
|
138 15G 0 0.00000 0.04472 0.13843 0.00000 -0.00908
|
|
139 15G+1 0.32490 0.00000 0.00000 0.00638 0.00000
|
|
140 15G-1 -0.04245 0.00000 0.00000 -0.00930 0.00000
|
|
141 15G+2 0.00000 -0.08915 -0.18759 0.00000 0.03501
|
|
142 15G-2 0.00000 -0.13258 0.07336 0.00000 0.02011
|
|
143 15G+3 -0.25846 0.00000 0.00000 -0.00175 0.00000
|
|
144 15G-3 0.11309 0.00000 0.00000 0.01381 0.00000
|
|
145 15G+4 0.00000 0.19685 0.15532 0.00000 -0.08781
|
|
146 15G-4 0.00000 0.28636 -0.16898 0.00000 -0.02543
|
|
147 3 Cl 1S 0.00000 0.00022 -0.00034 0.00000 0.00310
|
|
148 2S 0.00000 0.01839 0.00072 0.00000 0.01478
|
|
149 3S 0.00000 -0.05033 -0.01927 0.00000 0.03546
|
|
150 4S 0.00000 -0.15647 -0.15256 0.00000 0.23755
|
|
151 5S 0.00000 -0.45800 0.72005 0.00000 -1.21216
|
|
152 6S 0.00000 1.44037 -1.07836 0.00000 1.65424
|
|
153 7S 0.00000 0.57079 -0.59934 0.00000 0.76782
|
|
154 8PX 0.00000 0.01349 0.00842 0.00000 -0.00504
|
|
155 8PY 0.00000 0.02261 -0.02046 0.00000 0.05831
|
|
156 8PZ 0.00516 0.00000 0.00000 -0.01251 0.00000
|
|
157 9PX 0.00000 0.00056 0.00103 0.00000 -0.00159
|
|
158 9PY 0.00000 -0.00737 0.00025 0.00000 0.01144
|
|
159 9PZ 0.00004 0.00000 0.00000 -0.00363 0.00000
|
|
160 10PX 0.00000 -0.07091 -0.03695 0.00000 0.01593
|
|
161 10PY 0.00000 -0.30841 0.14618 0.00000 -0.31074
|
|
162 10PZ -0.02613 0.00000 0.00000 0.04126 0.00000
|
|
163 11PX 0.00000 0.03493 0.00251 0.00000 -0.01641
|
|
164 11PY 0.00000 0.69003 -0.15738 0.00000 0.27068
|
|
165 11PZ -0.00747 0.00000 0.00000 -0.03303 0.00000
|
|
166 12PX 0.00000 0.31900 0.17057 0.00000 -0.01326
|
|
167 12PY 0.00000 1.06251 -1.16581 0.00000 1.68610
|
|
168 12PZ 0.19097 0.00000 0.00000 -0.03235 0.00000
|
|
169 13PX 0.00000 -0.01940 0.02746 0.00000 0.02024
|
|
170 13PY 0.00000 0.07713 -0.05948 0.00000 0.10286
|
|
171 13PZ -0.00069 0.00000 0.00000 0.05277 0.00000
|
|
172 14D 0 0.00000 -0.19105 0.31541 0.00000 -0.43258
|
|
173 14D+1 -0.01696 0.00000 0.00000 -0.00370 0.00000
|
|
174 14D-1 0.17680 0.00000 0.00000 0.02702 0.00000
|
|
175 14D+2 0.00000 -0.36781 0.47579 0.00000 -0.78002
|
|
176 14D-2 0.00000 0.27558 0.17652 0.00000 -0.00356
|
|
177 15D 0 0.00000 -0.26398 0.12662 0.00000 -0.29441
|
|
178 15D+1 0.02370 0.00000 0.00000 0.00485 0.00000
|
|
179 15D-1 0.10586 0.00000 0.00000 -0.16740 0.00000
|
|
180 15D+2 0.00000 -0.47361 0.30540 0.00000 -0.50147
|
|
181 15D-2 0.00000 0.26228 0.13024 0.00000 -0.06146
|
|
182 16D 0 0.00000 0.05062 -0.05480 0.00000 0.15717
|
|
183 16D+1 -0.01788 0.00000 0.00000 -0.00345 0.00000
|
|
184 16D-1 -0.07944 0.00000 0.00000 0.13929 0.00000
|
|
185 16D+2 0.00000 0.10747 -0.14885 0.00000 0.27195
|
|
186 16D-2 0.00000 -0.18400 -0.10413 0.00000 0.05287
|
|
187 17D 0 0.00000 -0.00069 0.01376 0.00000 -0.04692
|
|
188 17D+1 0.00782 0.00000 0.00000 0.00147 0.00000
|
|
189 17D-1 0.03013 0.00000 0.00000 -0.05762 0.00000
|
|
190 17D+2 0.00000 -0.00979 0.04658 0.00000 -0.08192
|
|
191 17D-2 0.00000 0.06940 0.03961 0.00000 -0.02205
|
|
192 18F 0 -0.07104 0.00000 0.00000 0.00957 0.00000
|
|
193 18F+1 0.00000 -0.04722 -0.03474 0.00000 0.01302
|
|
194 18F-1 0.00000 -0.02515 0.15400 0.00000 -0.19891
|
|
195 18F+2 -0.10134 0.00000 0.00000 0.00702 0.00000
|
|
196 18F-2 -0.02369 0.00000 0.00000 -0.00551 0.00000
|
|
197 18F+3 0.00000 -0.18493 -0.09948 0.00000 0.01404
|
|
198 18F-3 0.00000 -0.07516 0.14265 0.00000 -0.28582
|
|
199 19F 0 -0.06686 0.00000 0.00000 0.11218 0.00000
|
|
200 19F+1 0.00000 -0.05552 -0.03715 0.00000 0.00698
|
|
201 19F-1 0.00000 -0.11106 0.05960 0.00000 -0.22672
|
|
202 19F+2 -0.07752 0.00000 0.00000 0.14797 0.00000
|
|
203 19F-2 0.04347 0.00000 0.00000 0.00936 0.00000
|
|
204 19F+3 0.00000 -0.24968 -0.17158 0.00000 0.07459
|
|
205 19F-3 0.00000 -0.17771 0.16169 0.00000 -0.27682
|
|
206 20F 0 0.02485 0.00000 0.00000 -0.05461 0.00000
|
|
207 20F+1 0.00000 0.01836 0.01515 0.00000 -0.00437
|
|
208 20F-1 0.00000 -0.02339 -0.00194 0.00000 0.05415
|
|
209 20F+2 0.02864 0.00000 0.00000 -0.07194 0.00000
|
|
210 20F-2 -0.02097 0.00000 0.00000 -0.00452 0.00000
|
|
211 20F+3 0.00000 0.09276 0.06842 0.00000 -0.03894
|
|
212 20F-3 0.00000 -0.01005 -0.03906 0.00000 0.06683
|
|
213 21G 0 0.00000 -0.02504 -0.03114 0.00000 0.07772
|
|
214 21G+1 -0.00247 0.00000 0.00000 -0.00070 0.00000
|
|
215 21G-1 -0.07725 0.00000 0.00000 0.11561 0.00000
|
|
216 21G+2 0.00000 -0.02164 -0.03984 0.00000 0.11547
|
|
217 21G-2 0.00000 -0.06282 -0.05659 0.00000 0.02703
|
|
218 21G+3 -0.02228 0.00000 0.00000 -0.00506 0.00000
|
|
219 21G-3 -0.07835 0.00000 0.00000 0.09831 0.00000
|
|
220 21G+4 0.00000 0.03552 -0.07412 0.00000 0.15452
|
|
221 21G-4 0.00000 -0.21319 -0.14688 0.00000 0.06768
|
|
222 22G 0 0.00000 0.03211 -0.00809 0.00000 0.01863
|
|
223 22G+1 -0.00228 0.00000 0.00000 -0.00019 0.00000
|
|
224 22G-1 -0.00129 0.00000 0.00000 -0.01011 0.00000
|
|
225 22G+2 0.00000 0.04466 -0.01731 0.00000 0.02785
|
|
226 22G-2 0.00000 -0.00816 0.00123 0.00000 -0.00448
|
|
227 22G+3 0.00202 0.00000 0.00000 0.00126 0.00000
|
|
228 22G-3 0.00418 0.00000 0.00000 -0.00818 0.00000
|
|
229 22G+4 0.00000 0.04850 -0.02071 0.00000 0.03216
|
|
230 22G-4 0.00000 -0.00421 -0.00228 0.00000 -0.00864
|
|
231 23H 0 0.01766 0.00000 0.00000 -0.04843 0.00000
|
|
232 23H+1 0.00000 0.00857 0.00888 0.00000 -0.00632
|
|
233 23H-1 0.00000 -0.01904 -0.01099 0.00000 0.04437
|
|
234 23H+2 0.02711 0.00000 0.00000 -0.06555 0.00000
|
|
235 23H-2 -0.00885 0.00000 0.00000 -0.00181 0.00000
|
|
236 23H+3 0.00000 0.03422 0.03038 0.00000 -0.02003
|
|
237 23H-3 0.00000 -0.00736 -0.01184 0.00000 0.04664
|
|
238 23H+4 0.03003 0.00000 0.00000 -0.05395 0.00000
|
|
239 23H-4 -0.02623 0.00000 0.00000 -0.00463 0.00000
|
|
240 23H+5 0.00000 0.11024 0.07880 0.00000 -0.04176
|
|
241 23H-5 0.00000 0.03308 -0.03934 0.00000 0.05480
|
|
231 232 233 234 235
|
|
V V V V V
|
|
Eigenvalues -- 22.68961 22.86931 23.56732 23.60450 25.16488
|
|
1 1 O 1S 0.00000 0.01175 0.00000 0.00996 0.05218
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5 5S 0.00000 -1.05078 0.00000 -0.34992 6.91334
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49 17F 0 1.17208 0.00000 -1.18955 0.00000 0.00000
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50 17F+1 0.00000 0.15755 0.00000 -0.02986 1.16404
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51 17F-1 0.00000 0.39486 0.00000 -0.45936 -0.25758
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52 17F+2 -1.39794 0.00000 1.39899 0.00000 0.00000
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53 17F-2 0.63166 0.00000 -0.66171 0.00000 0.00000
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54 17F+3 0.00000 -1.21363 0.00000 1.01525 -1.24207
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55 17F-3 0.00000 -1.55457 0.00000 1.42117 0.86499
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56 18F 0 0.80219 0.00000 -0.34757 0.00000 0.00000
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57 18F+1 0.00000 0.09265 0.00000 0.01460 1.10208
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58 18F-1 0.00000 0.27863 0.00000 -0.19518 -0.20669
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59 18F+2 -0.95324 0.00000 0.36080 0.00000 0.00000
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60 18F-2 0.45582 0.00000 -0.16612 0.00000 0.00000
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61 18F+3 0.00000 -0.83836 0.00000 0.21262 -1.22858
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62 18F-3 0.00000 -1.21779 0.00000 0.23308 0.95429
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65 19G-1 0.00582 0.00000 -0.11846 0.00000 0.00000
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66 19G+2 0.00000 -0.02465 0.00000 0.10977 0.01729
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67 19G-2 0.00000 -0.04990 0.00000 0.21770 -0.02286
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68 19G+3 0.06510 0.00000 -0.35663 0.00000 0.00000
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69 19G-3 -0.06127 0.00000 0.25966 0.00000 0.00000
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70 19G+4 0.00000 0.23117 0.00000 -0.40439 -0.03782
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71 19G-4 0.00000 0.09890 0.00000 -0.39626 0.02758
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72 20G 0 0.00000 -0.03167 0.00000 -0.00113 0.50582
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73 20G+1 -0.85963 0.00000 0.52450 0.00000 0.00000
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74 20G-1 0.21016 0.00000 -0.10208 0.00000 0.00000
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75 20G+2 0.00000 -0.24375 0.00000 0.02406 -0.67404
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76 20G-2 0.00000 -0.38492 0.00000 0.20715 0.31603
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77 20G+3 0.62173 0.00000 -0.37406 0.00000 0.00000
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78 20G-3 -0.45666 0.00000 0.30236 0.00000 0.00000
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85 21H-2 -0.17429 0.00000 0.17260 0.00000 0.00000
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88 21H+4 -0.22370 0.00000 0.22940 0.00000 0.00000
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89 21H-4 0.27199 0.00000 -0.27022 0.00000 0.00000
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90 21H+5 0.00000 -0.52264 0.00000 0.43945 -0.18531
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91 21H-5 0.00000 -0.22902 0.00000 0.27162 0.31563
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92 2 H 1S 0.00000 0.06561 0.00000 0.07082 1.09516
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93 2S 0.00000 -0.15589 0.00000 -0.33114 -6.59673
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94 3S 0.00000 -0.19464 0.00000 0.03348 -3.93945
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95 4S 0.00000 -0.46157 0.00000 -0.17157 -1.35506
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96 5S 0.00000 -0.00869 0.00000 0.00790 0.07573
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97 6PX 0.00000 -0.02390 0.00000 0.17779 0.28095
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98 6PY 0.00000 -0.50019 0.00000 0.58636 -0.08425
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99 6PZ -0.47468 0.00000 0.66802 0.00000 0.00000
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100 7PX 0.00000 -0.03061 0.00000 -0.46225 -3.85515
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101 7PY 0.00000 0.90235 0.00000 -0.96159 0.90308
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102 7PZ 0.88987 0.00000 -1.13538 0.00000 0.00000
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103 8PX 0.00000 0.84748 0.00000 -0.21573 0.43622
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|
104 8PY 0.00000 3.83023 0.00000 -1.80537 -0.06006
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105 8PZ 3.65319 0.00000 -2.08051 0.00000 0.00000
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106 9PX 0.00000 -0.01914 0.00000 -0.11021 -0.30300
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107 9PY 0.00000 0.81026 0.00000 -0.11247 0.04775
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108 9PZ 0.56511 0.00000 -0.20793 0.00000 0.00000
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109 10D 0 0.00000 0.03501 0.00000 0.04810 0.62179
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110 10D+1 -0.06200 0.00000 0.08774 0.00000 0.00000
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111 10D-1 0.00898 0.00000 -0.02212 0.00000 0.00000
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112 10D+2 0.00000 -0.07440 0.00000 -0.03269 -0.98341
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113 10D-2 0.00000 -0.07650 0.00000 0.09772 0.46005
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114 11D 0 0.00000 0.00770 0.00000 -0.03351 -0.37341
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115 11D+1 2.49090 0.00000 -2.28757 0.00000 0.00000
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116 11D-1 -0.54134 0.00000 0.50894 0.00000 0.00000
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117 11D+2 0.00000 1.07618 0.00000 -0.85264 0.62742
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118 11D-2 0.00000 2.47868 0.00000 -1.94289 -0.21137
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119 12D 0 0.00000 0.02235 0.00000 -0.02683 -0.67126
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120 12D+1 1.47222 0.00000 -0.61801 0.00000 0.00000
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121 12D-1 -0.33042 0.00000 0.13540 0.00000 0.00000
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122 12D+2 0.00000 0.78220 0.00000 -0.14645 0.99164
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123 12D-2 0.00000 1.49070 0.00000 -0.49435 -0.48887
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124 13F 0 -0.46929 0.00000 0.65678 0.00000 0.00000
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125 13F+1 0.00000 -0.00719 0.00000 0.07066 -0.05830
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126 13F-1 0.00000 -0.21667 0.00000 0.23847 0.00453
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127 13F+2 0.54636 0.00000 -0.76913 0.00000 0.00000
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128 13F-2 -0.25809 0.00000 0.35502 0.00000 0.00000
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|
129 13F+3 0.00000 0.45902 0.00000 -0.60131 0.08448
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130 13F-3 0.00000 0.66834 0.00000 -0.76507 -0.01978
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|
131 14F 0 -0.67752 0.00000 0.53638 0.00000 0.00000
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|
132 14F+1 0.00000 -0.08902 0.00000 0.00696 -0.63452
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133 14F-1 0.00000 -0.28772 0.00000 0.19982 0.13942
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134 14F+2 0.79764 0.00000 -0.62837 0.00000 0.00000
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135 14F-2 -0.36310 0.00000 0.29329 0.00000 0.00000
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136 14F+3 0.00000 0.71996 0.00000 -0.42246 0.64924
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137 14F-3 0.00000 0.90617 0.00000 -0.62652 -0.48748
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138 15G 0 0.00000 -0.00853 0.00000 0.00270 0.19524
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|
139 15G+1 -0.24614 0.00000 0.59252 0.00000 0.00000
|
|
140 15G-1 0.05452 0.00000 -0.13074 0.00000 0.00000
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141 15G+2 0.00000 -0.05300 0.00000 0.11168 -0.26547
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|
142 15G-2 0.00000 -0.14972 0.00000 0.24491 0.11909
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143 15G+3 0.17408 0.00000 -0.42628 0.00000 0.00000
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144 15G-3 -0.13675 0.00000 0.32414 0.00000 0.00000
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|
145 15G+4 0.00000 0.30242 0.00000 -0.54680 0.25982
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|
146 15G-4 0.00000 0.26707 0.00000 -0.47058 -0.27903
|
|
147 3 Cl 1S 0.00000 0.00390 0.00000 0.00167 0.00023
|
|
148 2S 0.00000 0.01884 0.00000 0.01101 -0.00139
|
|
149 3S 0.00000 0.03012 0.00000 0.00331 0.01311
|
|
150 4S 0.00000 0.12508 0.00000 0.03692 0.05069
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|
151 5S 0.00000 -0.63089 0.00000 -0.41979 0.04708
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|
152 6S 0.00000 0.73413 0.00000 0.70330 -0.11563
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|
153 7S 0.00000 0.37182 0.00000 0.26128 -0.39510
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|
154 8PX 0.00000 0.00826 0.00000 0.00506 -0.00122
|
|
155 8PY 0.00000 0.04567 0.00000 0.02669 0.00460
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|
156 8PZ -0.00444 0.00000 -0.00191 0.00000 0.00000
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|
157 9PX 0.00000 0.00290 0.00000 0.00208 -0.00043
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|
158 9PY 0.00000 0.01304 0.00000 0.00706 0.00373
|
|
159 9PZ -0.00141 0.00000 -0.00073 0.00000 0.00000
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160 10PX 0.00000 -0.02926 0.00000 -0.01538 0.01161
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161 10PY 0.00000 -0.19869 0.00000 -0.15125 0.03272
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162 10PZ 0.01770 0.00000 0.00516 0.00000 0.00000
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163 11PX 0.00000 0.08157 0.00000 0.02654 -0.03705
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164 11PY 0.00000 0.16071 0.00000 0.20059 -0.06126
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165 11PZ -0.03542 0.00000 0.00301 0.00000 0.00000
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|
166 12PX 0.00000 -0.06437 0.00000 -0.05496 0.04038
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167 12PY 0.00000 0.80841 0.00000 0.60815 -0.24360
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168 12PZ 0.04273 0.00000 -0.03392 0.00000 0.00000
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169 13PX 0.00000 -0.04131 0.00000 -0.01081 -0.01324
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170 13PY 0.00000 0.04834 0.00000 0.02424 -0.11139
|
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171 13PZ -0.01690 0.00000 0.00369 0.00000 0.00000
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172 14D 0 0.00000 -0.25771 0.00000 -0.13917 0.04584
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173 14D+1 0.01634 0.00000 0.01616 0.00000 0.00000
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|
174 14D-1 0.03378 0.00000 -0.02543 0.00000 0.00000
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|
175 14D+2 0.00000 -0.36129 0.00000 -0.24645 0.09637
|
|
176 14D-2 0.00000 -0.11313 0.00000 -0.06449 0.00878
|
|
177 15D 0 0.00000 -0.17307 0.00000 -0.13508 0.05511
|
|
178 15D+1 -0.01575 0.00000 -0.00617 0.00000 0.00000
|
|
179 15D-1 -0.04120 0.00000 -0.02304 0.00000 0.00000
|
|
180 15D+2 0.00000 -0.39635 0.00000 -0.24332 0.03462
|
|
181 15D-2 0.00000 0.08407 0.00000 0.04407 -0.03482
|
|
182 16D 0 0.00000 0.10775 0.00000 0.05651 -0.00339
|
|
183 16D+1 0.00945 0.00000 0.00401 0.00000 0.00000
|
|
184 16D-1 0.02809 0.00000 0.01989 0.00000 0.00000
|
|
185 16D+2 0.00000 0.23038 0.00000 0.11286 0.02670
|
|
186 16D-2 0.00000 -0.05703 0.00000 -0.03495 0.00567
|
|
187 17D 0 0.00000 -0.03615 0.00000 -0.01325 -0.00131
|
|
188 17D+1 -0.00425 0.00000 -0.00172 0.00000 0.00000
|
|
189 17D-1 -0.01145 0.00000 -0.00751 0.00000 0.00000
|
|
190 17D+2 0.00000 -0.07766 0.00000 -0.03012 -0.01586
|
|
191 17D-2 0.00000 0.02525 0.00000 0.01485 -0.00081
|
|
192 18F 0 -0.01484 0.00000 0.00600 0.00000 0.00000
|
|
193 18F+1 0.00000 0.04264 0.00000 0.00788 0.02326
|
|
194 18F-1 0.00000 -0.14546 0.00000 -0.05647 0.00755
|
|
195 18F+2 -0.02898 0.00000 0.01787 0.00000 0.00000
|
|
196 18F-2 0.02237 0.00000 0.02215 0.00000 0.00000
|
|
197 18F+3 0.00000 0.05403 0.00000 0.03248 -0.02071
|
|
198 18F-3 0.00000 -0.14670 0.00000 -0.07431 0.01703
|
|
199 19F 0 0.02859 0.00000 0.02068 0.00000 0.00000
|
|
200 19F+1 0.00000 -0.02120 0.00000 -0.01570 -0.01761
|
|
201 19F-1 0.00000 -0.15564 0.00000 -0.08962 0.02634
|
|
202 19F+2 0.05631 0.00000 0.01795 0.00000 0.00000
|
|
203 19F-2 -0.01580 0.00000 -0.01441 0.00000 0.00000
|
|
204 19F+3 0.00000 -0.04657 0.00000 -0.04836 0.06369
|
|
205 19F-3 0.00000 -0.27312 0.00000 -0.13952 0.01506
|
|
206 20F 0 -0.01240 0.00000 -0.00869 0.00000 0.00000
|
|
207 20F+1 0.00000 0.00972 0.00000 0.00781 0.00941
|
|
208 20F-1 0.00000 0.04763 0.00000 0.01049 0.00691
|
|
209 20F+2 -0.02390 0.00000 -0.00866 0.00000 0.00000
|
|
210 20F-2 0.00814 0.00000 0.00644 0.00000 0.00000
|
|
211 20F+3 0.00000 0.03172 0.00000 0.02339 -0.01642
|
|
212 20F-3 0.00000 0.07682 0.00000 0.03100 0.01691
|
|
213 21G 0 0.00000 0.07057 0.00000 0.01794 0.01221
|
|
214 21G+1 -0.01131 0.00000 0.00165 0.00000 0.00000
|
|
215 21G-1 0.01578 0.00000 0.01720 0.00000 0.00000
|
|
216 21G+2 0.00000 0.09870 0.00000 0.03149 -0.00521
|
|
217 21G-2 0.00000 0.02074 0.00000 -0.01271 0.00711
|
|
218 21G+3 -0.00538 0.00000 -0.00370 0.00000 0.00000
|
|
219 21G-3 0.02819 0.00000 0.02040 0.00000 0.00000
|
|
220 21G+4 0.00000 0.15775 0.00000 0.06403 -0.00777
|
|
221 21G-4 0.00000 -0.01735 0.00000 -0.02521 0.02884
|
|
222 22G 0 0.00000 0.00380 0.00000 0.01291 -0.00321
|
|
223 22G+1 0.00407 0.00000 -0.00077 0.00000 0.00000
|
|
224 22G-1 -0.00016 0.00000 0.00165 0.00000 0.00000
|
|
225 22G+2 0.00000 0.01137 0.00000 0.01909 0.00383
|
|
226 22G-2 0.00000 -0.00955 0.00000 0.00236 -0.00379
|
|
227 22G+3 -0.00189 0.00000 0.00183 0.00000 0.00000
|
|
228 22G-3 -0.00196 0.00000 -0.00275 0.00000 0.00000
|
|
229 22G+4 0.00000 0.02034 0.00000 0.01788 -0.00789
|
|
230 22G-4 0.00000 0.01130 0.00000 0.00343 0.00309
|
|
231 23H 0 -0.00736 0.00000 -0.00631 0.00000 0.00000
|
|
232 23H+1 0.00000 0.00218 0.00000 0.00279 0.00201
|
|
233 23H-1 0.00000 0.03870 0.00000 0.00743 0.02130
|
|
234 23H+2 -0.01181 0.00000 -0.00994 0.00000 0.00000
|
|
235 23H-2 -0.00311 0.00000 0.00262 0.00000 0.00000
|
|
236 23H+3 0.00000 0.00792 0.00000 0.00910 0.00475
|
|
237 23H-3 0.00000 0.03472 0.00000 0.01519 0.00946
|
|
238 23H+4 -0.01997 0.00000 -0.01012 0.00000 0.00000
|
|
239 23H-4 0.00023 0.00000 0.00236 0.00000 0.00000
|
|
240 23H+5 0.00000 0.01826 0.00000 0.01863 -0.01759
|
|
241 23H-5 0.00000 0.05837 0.00000 0.03443 -0.00435
|
|
236 237 238 239 240
|
|
V V V V V
|
|
Eigenvalues -- 25.77181 37.92202 37.98494 38.97383 64.15162
|
|
1 1 O 1S 0.09179 0.00000 -0.00501 0.04315 2.67447
|
|
2 2S -0.28110 0.00000 -0.00136 0.03266 5.05774
|
|
3 3S -1.89440 0.00000 0.03515 -0.16632 6.16247
|
|
4 4S 0.28502 0.00000 -0.03748 0.77583 -5.87797
|
|
5 5S 10.80517 0.00000 -0.27160 -1.63970 -3.94217
|
|
6 6S 3.91805 0.00000 -0.57338 -2.09681 0.15586
|
|
7 7PX 0.02283 0.00000 0.00114 0.01871 0.02956
|
|
8 7PY 0.00359 0.00000 -0.00972 0.03306 -0.02412
|
|
9 7PZ 0.00000 0.00328 0.00000 0.00000 0.00000
|
|
10 8PX 1.47825 0.00000 -0.02076 -0.12735 -0.63944
|
|
11 8PY -0.37052 0.00000 0.03690 -0.05331 0.18133
|
|
12 8PZ 0.00000 -0.00434 0.00000 0.00000 0.00000
|
|
13 9PX -7.67748 0.00000 0.13646 0.71415 4.77595
|
|
14 9PY 1.97372 0.00000 -0.08242 -0.45473 -0.86412
|
|
15 9PZ 0.00000 -0.01644 0.00000 0.00000 0.00000
|
|
16 10PX -4.28001 0.00000 0.33362 -0.04573 1.67650
|
|
17 10PY -0.40432 0.00000 0.03357 2.32171 -2.16500
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93 2S -3.70701 0.00000 -0.08201 -0.04609 -0.24459
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94 3S -10.10417 0.00000 0.38378 0.47778 6.75428
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95 4S -1.91745 0.00000 0.63211 0.49494 1.46450
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103 8PX -5.60232 0.00000 0.21836 0.59130 4.79424
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106 9PX -1.57591 0.00000 0.25636 0.24132 1.49385
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107 9PY 0.34598 0.00000 -0.22691 -0.24590 -0.46336
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111 10D-1 0.00000 0.00347 0.00000 0.00000 0.00000
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112 10D+2 -0.55197 0.00000 -0.00002 -0.02073 -0.04325
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113 10D-2 0.25795 0.00000 0.00286 0.00057 0.01679
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114 11D 0 1.21983 0.00000 -0.02927 -0.07000 -0.82309
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115 11D+1 0.00000 0.01925 0.00000 0.00000 0.00000
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116 11D-1 0.00000 -0.01494 0.00000 0.00000 0.00000
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117 11D+2 -1.94606 0.00000 0.05998 0.17938 1.30194
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118 11D-2 0.90244 0.00000 -0.00557 -0.08928 -0.55654
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119 12D 0 0.50539 0.00000 -0.11236 -0.22282 -0.82883
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120 12D+1 0.00000 0.02094 0.00000 0.00000 0.00000
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121 12D-1 0.00000 0.00984 0.00000 0.00000 0.00000
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122 12D+2 -0.72946 0.00000 -0.04447 0.07817 1.19965
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123 12D-2 0.34098 0.00000 -0.09266 -0.17624 -0.63979
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124 13F 0 0.00000 -0.00610 0.00000 0.00000 0.00000
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125 13F+1 0.55630 0.00000 -0.00229 -0.00197 -0.13401
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126 13F-1 -0.12176 0.00000 -0.00012 -0.00360 0.02840
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127 13F+2 0.00000 -0.00351 0.00000 0.00000 0.00000
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128 13F-2 0.00000 -0.00205 0.00000 0.00000 0.00000
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129 13F+3 -0.59310 0.00000 0.01692 0.00959 0.15169
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130 13F-3 0.47010 0.00000 -0.01188 -0.03174 -0.09963
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131 14F 0 0.00000 0.00505 0.00000 0.00000 0.00000
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132 14F+1 0.24178 0.00000 -0.03435 -0.07048 -0.46748
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133 14F-1 -0.06914 0.00000 0.02039 0.05559 0.09949
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134 14F+2 0.00000 0.01686 0.00000 0.00000 0.00000
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135 14F-2 0.00000 -0.00329 0.00000 0.00000 0.00000
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136 14F+3 -0.23927 0.00000 -0.02606 0.02217 0.44859
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137 14F-3 0.18898 0.00000 0.01812 -0.04785 -0.34917
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138 15G 0 -0.13397 0.00000 0.00349 0.00727 0.04035
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139 15G+1 0.00000 -0.00095 0.00000 0.00000 0.00000
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140 15G-1 0.00000 -0.00167 0.00000 0.00000 0.00000
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141 15G+2 0.17577 0.00000 -0.00056 -0.00043 -0.05507
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142 15G-2 -0.09091 0.00000 0.00635 0.01070 0.02550
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143 15G+3 0.00000 0.00096 0.00000 0.00000 0.00000
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144 15G-3 0.00000 -0.00155 0.00000 0.00000 0.00000
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145 15G+4 -0.16236 0.00000 0.00178 -0.00618 0.05009
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146 15G-4 0.21302 0.00000 0.00223 -0.01188 -0.05369
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147 3 Cl 1S 0.00132 0.00000 0.00222 0.02487 0.09071
|
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148 2S 0.00786 0.00000 0.00910 0.09484 0.31314
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|
149 3S -0.00735 0.00000 0.00941 0.15822 0.58121
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150 4S -0.13464 0.00000 -0.01962 0.23778 0.20140
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151 5S 0.79833 0.00000 0.06031 -1.34057 0.95114
|
|
152 6S -1.29190 0.00000 0.00119 2.55890 -1.47163
|
|
153 7S -0.55460 0.00000 -0.01688 0.56694 -1.25757
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154 8PX 0.00791 0.00000 2.21150 0.12861 0.00295
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155 8PY -0.03331 0.00000 0.12682 -2.23090 0.06446
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156 8PZ 0.00000 2.21365 0.00000 0.00000 0.00000
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157 9PX 0.00410 0.00000 2.43473 0.14546 0.00465
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158 9PY -0.01547 0.00000 0.13959 -2.52284 0.10104
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159 9PZ 0.00000 2.43281 0.00000 0.00000 0.00000
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160 10PX -0.02467 0.00000 1.05817 0.09136 0.01299
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161 10PY 0.16435 0.00000 0.05723 -1.55312 0.23526
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162 10PZ 0.00000 1.02898 0.00000 0.00000 0.00000
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163 11PX 0.04454 0.00000 -1.02033 -0.14638 -0.01888
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164 11PY -0.22990 0.00000 -0.01758 1.85709 -0.11587
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165 11PZ 0.00000 -0.94604 0.00000 0.00000 0.00000
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166 12PX -0.00769 0.00000 0.52249 0.15008 -0.03521
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167 12PY -1.19313 0.00000 -0.03956 1.16993 -1.97389
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168 12PZ 0.00000 0.45249 0.00000 0.00000 0.00000
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169 13PX -0.00117 0.00000 -0.14173 0.00921 0.01854
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170 13PY -0.06440 0.00000 -0.00903 0.16391 -0.19184
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171 13PZ 0.00000 -0.15097 0.00000 0.00000 0.00000
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172 14D 0 0.27801 0.00000 0.05746 -0.26643 0.54391
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173 14D+1 0.00000 -0.00356 0.00000 0.00000 0.00000
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174 14D-1 0.00000 -0.01799 0.00000 0.00000 0.00000
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175 14D+2 0.49782 0.00000 0.01122 -0.56935 0.86589
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176 14D-2 -0.02019 0.00000 0.06899 0.14111 -0.02685
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177 15D 0 0.18082 0.00000 -0.01143 -0.48938 0.20488
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178 15D+1 0.00000 0.00277 0.00000 0.00000 0.00000
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179 15D-1 0.00000 -0.05667 0.00000 0.00000 0.00000
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180 15D+2 0.30541 0.00000 0.03004 -0.80867 0.37164
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181 15D-2 0.06289 0.00000 -0.12302 -0.06983 -0.04445
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182 16D 0 -0.05906 0.00000 0.00159 0.20965 -0.09926
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183 16D+1 0.00000 -0.00145 0.00000 0.00000 0.00000
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184 16D-1 0.00000 0.03633 0.00000 0.00000 0.00000
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185 16D+2 -0.10672 0.00000 -0.01991 0.34988 -0.17671
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186 16D-2 -0.03527 0.00000 0.06327 0.02370 0.01818
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187 17D 0 0.01467 0.00000 -0.00072 -0.06286 0.02664
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188 17D+1 0.00000 0.00050 0.00000 0.00000 0.00000
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189 17D-1 0.00000 -0.01270 0.00000 0.00000 0.00000
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190 17D+2 0.02783 0.00000 0.00656 -0.10475 0.04765
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191 17D-2 0.01119 0.00000 -0.02127 -0.00677 -0.00475
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192 18F 0 0.00000 -0.00371 0.00000 0.00000 0.00000
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193 18F+1 0.01689 0.00000 -0.02760 -0.03128 0.01493
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194 18F-1 0.12568 0.00000 0.04025 -0.03439 0.26121
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195 18F+2 0.00000 -0.00104 0.00000 0.00000 0.00000
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196 18F-2 0.00000 -0.00572 0.00000 0.00000 0.00000
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197 18F+3 0.01427 0.00000 -0.05199 -0.08475 0.02225
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198 18F-3 0.15980 0.00000 -0.02791 -0.14558 0.28171
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199 19F 0 0.00000 0.04272 0.00000 0.00000 0.00000
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200 19F+1 -0.02064 0.00000 0.03314 0.01227 -0.00440
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201 19F-1 0.08210 0.00000 -0.00154 -0.32604 0.13597
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202 19F+2 0.00000 0.05302 0.00000 0.00000 0.00000
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203 19F-2 0.00000 0.00487 0.00000 0.00000 0.00000
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204 19F+3 -0.05236 0.00000 0.10373 0.04220 0.03279
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205 19F-3 0.13389 0.00000 0.04554 -0.38594 0.18436
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206 20F 0 0.00000 -0.01692 0.00000 0.00000 0.00000
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207 20F+1 0.00582 0.00000 -0.01060 -0.00153 0.00407
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208 20F-1 0.00150 0.00000 -0.00047 0.07699 -0.02702
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209 20F+2 0.00000 -0.02124 0.00000 0.00000 0.00000
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210 20F-2 0.00000 -0.00176 0.00000 0.00000 0.00000
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211 20F+3 0.01637 0.00000 -0.03502 -0.00769 -0.00629
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212 20F-3 -0.01562 0.00000 -0.01509 0.09202 -0.03540
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213 21G 0 -0.01246 0.00000 -0.01588 0.03117 -0.06389
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214 21G+1 0.00000 0.00120 0.00000 0.00000 0.00000
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215 21G-1 0.00000 0.01931 0.00000 0.00000 0.00000
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216 21G+2 -0.02944 0.00000 -0.01254 0.06106 -0.09710
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|
217 21G-2 0.00627 0.00000 -0.00586 -0.01977 0.00281
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218 21G+3 0.00000 0.00151 0.00000 0.00000 0.00000
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219 21G-3 0.00000 0.02093 0.00000 0.00000 0.00000
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220 21G+4 -0.06774 0.00000 0.00437 0.12452 -0.09642
|
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221 21G-4 -0.02026 0.00000 0.02175 -0.01893 0.01822
|
|
222 22G 0 -0.00923 0.00000 0.00416 0.03026 -0.00759
|
|
223 22G+1 0.00000 -0.00081 0.00000 0.00000 0.00000
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224 22G-1 0.00000 0.00383 0.00000 0.00000 0.00000
|
|
225 22G+2 -0.01138 0.00000 0.00056 0.03911 -0.00899
|
|
226 22G-2 -0.01026 0.00000 0.00993 0.00964 0.00210
|
|
227 22G+3 0.00000 -0.00122 0.00000 0.00000 0.00000
|
|
228 22G-3 0.00000 0.00145 0.00000 0.00000 0.00000
|
|
229 22G+4 -0.01005 0.00000 -0.01095 0.03396 -0.02333
|
|
230 22G-4 -0.00876 0.00000 0.00929 0.01236 0.00541
|
|
231 23H 0 0.00000 -0.00852 0.00000 0.00000 0.00000
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|
232 23H+1 -0.00001 0.00000 -0.00041 0.00212 0.00136
|
|
233 23H-1 0.01126 0.00000 -0.00553 0.02771 -0.01701
|
|
234 23H+2 0.00000 -0.01218 0.00000 0.00000 0.00000
|
|
235 23H-2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
236 23H+3 0.00418 0.00000 -0.00426 0.00356 0.00212
|
|
237 23H-3 0.00257 0.00000 -0.00361 0.03381 -0.01875
|
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238 23H+4 0.00000 -0.01160 0.00000 0.00000 0.00000
|
|
239 23H-4 0.00000 -0.00058 0.00000 0.00000 0.00000
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|
240 23H+5 0.02417 0.00000 -0.01843 -0.00323 -0.01059
|
|
241 23H-5 -0.01601 0.00000 -0.00662 0.05058 -0.01886
|
|
241
|
|
V
|
|
Eigenvalues -- 77.80642
|
|
1 1 O 1S -0.15386
|
|
2 2S -0.32376
|
|
3 3S -0.52393
|
|
4 4S 0.99252
|
|
5 5S -1.87488
|
|
6 6S -4.12929
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|
7 7PX -0.01187
|
|
8 7PY -0.00618
|
|
9 7PZ 0.00000
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|
10 8PX 0.07005
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|
11 8PY -0.03031
|
|
12 8PZ 0.00000
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13 9PX 0.02672
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|
14 9PY -0.07497
|
|
15 9PZ 0.00000
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|
16 10PX -0.61975
|
|
17 10PY 4.43400
|
|
18 10PZ 0.00000
|
|
19 11PX 0.10187
|
|
20 11PY 0.65777
|
|
21 11PZ 0.00000
|
|
22 12D 0 -0.01468
|
|
23 12D+1 0.00000
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24 12D-1 0.00000
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|
25 12D+2 0.00051
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|
26 12D-2 -0.01896
|
|
27 13D 0 0.03635
|
|
28 13D+1 0.00000
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|
29 13D-1 0.00000
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|
30 13D+2 -0.04281
|
|
31 13D-2 0.07062
|
|
32 14D 0 -0.00783
|
|
33 14D+1 0.00000
|
|
34 14D-1 0.00000
|
|
35 14D+2 0.24684
|
|
36 14D-2 -0.22961
|
|
37 15D 0 0.41162
|
|
38 15D+1 0.00000
|
|
39 15D-1 0.00000
|
|
40 15D+2 1.13950
|
|
41 15D-2 -0.41952
|
|
42 16F 0 0.00000
|
|
43 16F+1 0.00093
|
|
44 16F-1 0.01663
|
|
45 16F+2 0.00000
|
|
46 16F-2 0.00000
|
|
47 16F+3 0.00188
|
|
48 16F-3 0.01521
|
|
49 17F 0 0.00000
|
|
50 17F+1 0.00519
|
|
51 17F-1 -0.06441
|
|
52 17F+2 0.00000
|
|
53 17F-2 0.00000
|
|
54 17F+3 -0.00603
|
|
55 17F-3 -0.05114
|
|
56 18F 0 0.00000
|
|
57 18F+1 0.12328
|
|
58 18F-1 -0.07208
|
|
59 18F+2 0.00000
|
|
60 18F-2 0.00000
|
|
61 18F+3 0.03126
|
|
62 18F-3 0.25650
|
|
63 19G 0 -0.02264
|
|
64 19G+1 0.00000
|
|
65 19G-1 0.00000
|
|
66 19G+2 -0.03043
|
|
67 19G-2 -0.00334
|
|
68 19G+3 0.00000
|
|
69 19G-3 0.00000
|
|
70 19G+4 -0.02338
|
|
71 19G-4 0.01223
|
|
72 20G 0 0.06725
|
|
73 20G+1 0.00000
|
|
74 20G-1 0.00000
|
|
75 20G+2 0.04403
|
|
76 20G-2 0.03328
|
|
77 20G+3 0.00000
|
|
78 20G-3 0.00000
|
|
79 20G+4 0.03380
|
|
80 20G-4 -0.08221
|
|
81 21H 0 0.00000
|
|
82 21H+1 -0.00483
|
|
83 21H-1 -0.01058
|
|
84 21H+2 0.00000
|
|
85 21H-2 0.00000
|
|
86 21H+3 0.00311
|
|
87 21H-3 -0.02009
|
|
88 21H+4 0.00000
|
|
89 21H-4 0.00000
|
|
90 21H+5 0.00856
|
|
91 21H-5 0.00045
|
|
92 2 H 1S 0.01480
|
|
93 2S -0.18471
|
|
94 3S -0.76288
|
|
95 4S -0.25009
|
|
96 5S -0.02297
|
|
97 6PX 0.01464
|
|
98 6PY 0.01302
|
|
99 6PZ 0.00000
|
|
100 7PX -0.12149
|
|
101 7PY 0.01023
|
|
102 7PZ 0.00000
|
|
103 8PX -0.20987
|
|
104 8PY -0.43054
|
|
105 8PZ 0.00000
|
|
106 9PX -0.15903
|
|
107 9PY 0.13925
|
|
108 9PZ 0.00000
|
|
109 10D 0 0.03407
|
|
110 10D+1 0.00000
|
|
111 10D-1 0.00000
|
|
112 10D+2 0.00454
|
|
113 10D-2 0.03624
|
|
114 11D 0 -0.06527
|
|
115 11D+1 0.00000
|
|
116 11D-1 0.00000
|
|
117 11D+2 -0.14167
|
|
118 11D-2 -0.13337
|
|
119 12D 0 0.06941
|
|
120 12D+1 0.00000
|
|
121 12D-1 0.00000
|
|
122 12D+2 0.21815
|
|
123 12D-2 -0.19401
|
|
124 13F 0 0.00000
|
|
125 13F+1 0.01210
|
|
126 13F-1 0.02319
|
|
127 13F+2 0.00000
|
|
128 13F-2 0.00000
|
|
129 13F+3 -0.03884
|
|
130 13F-3 0.03258
|
|
131 14F 0 0.00000
|
|
132 14F+1 -0.03532
|
|
133 14F-1 -0.04091
|
|
134 14F+2 0.00000
|
|
135 14F-2 0.00000
|
|
136 14F+3 0.05308
|
|
137 14F-3 -0.14746
|
|
138 15G 0 -0.00321
|
|
139 15G+1 0.00000
|
|
140 15G-1 0.00000
|
|
141 15G+2 -0.00620
|
|
142 15G-2 0.00002
|
|
143 15G+3 0.00000
|
|
144 15G-3 0.00000
|
|
145 15G+4 -0.00125
|
|
146 15G-4 -0.00904
|
|
147 3 Cl 1S 2.10417
|
|
148 2S 6.99086
|
|
149 3S 14.79767
|
|
150 4S 13.70714
|
|
151 5S -11.26357
|
|
152 6S 6.75346
|
|
153 7S 2.63788
|
|
154 8PX -0.00970
|
|
155 8PY 0.05630
|
|
156 8PZ 0.00000
|
|
157 9PX -0.01626
|
|
158 9PY 0.09589
|
|
159 9PZ 0.00000
|
|
160 10PX -0.04839
|
|
161 10PY 0.39241
|
|
162 10PZ 0.00000
|
|
163 11PX 0.13848
|
|
164 11PY -1.87498
|
|
165 11PZ 0.00000
|
|
166 12PX -0.22816
|
|
167 12PY 5.93023
|
|
168 12PZ 0.00000
|
|
169 13PX -0.05056
|
|
170 13PY 0.46493
|
|
171 13PZ 0.00000
|
|
172 14D 0 -1.70394
|
|
173 14D+1 0.00000
|
|
174 14D-1 0.00000
|
|
175 14D+2 -2.85723
|
|
176 14D-2 -0.26820
|
|
177 15D 0 0.07601
|
|
178 15D+1 0.00000
|
|
179 15D-1 0.00000
|
|
180 15D+2 0.10986
|
|
181 15D-2 0.09395
|
|
182 16D 0 0.06349
|
|
183 16D+1 0.00000
|
|
184 16D-1 0.00000
|
|
185 16D+2 0.10861
|
|
186 16D-2 -0.02975
|
|
187 17D 0 -0.02917
|
|
188 17D+1 0.00000
|
|
189 17D-1 0.00000
|
|
190 17D+2 -0.04882
|
|
191 17D-2 0.00808
|
|
192 18F 0 0.00000
|
|
193 18F+1 0.05795
|
|
194 18F-1 -0.95391
|
|
195 18F+2 0.00000
|
|
196 18F-2 0.00000
|
|
197 18F+3 0.15223
|
|
198 18F-3 -1.13371
|
|
199 19F 0 0.00000
|
|
200 19F+1 -0.02133
|
|
201 19F-1 0.03131
|
|
202 19F+2 0.00000
|
|
203 19F-2 0.00000
|
|
204 19F+3 -0.04597
|
|
205 19F-3 0.03219
|
|
206 20F 0 0.00000
|
|
207 20F+1 0.00375
|
|
208 20F-1 0.03689
|
|
209 20F+2 0.00000
|
|
210 20F-2 0.00000
|
|
211 20F+3 0.00533
|
|
212 20F-3 0.04053
|
|
213 21G 0 0.22318
|
|
214 21G+1 0.00000
|
|
215 21G-1 0.00000
|
|
216 21G+2 0.30304
|
|
217 21G-2 0.03336
|
|
218 21G+3 0.00000
|
|
219 21G-3 0.00000
|
|
220 21G+4 0.33566
|
|
221 21G-4 0.04215
|
|
222 22G 0 -0.06811
|
|
223 22G+1 0.00000
|
|
224 22G-1 0.00000
|
|
225 22G+2 -0.08970
|
|
226 22G-2 -0.01493
|
|
227 22G+3 0.00000
|
|
228 22G-3 0.00000
|
|
229 22G+4 -0.09671
|
|
230 22G-4 -0.01846
|
|
231 23H 0 0.00000
|
|
232 23H+1 -0.00278
|
|
233 23H-1 0.03923
|
|
234 23H+2 0.00000
|
|
235 23H-2 0.00000
|
|
236 23H+3 -0.00431
|
|
237 23H-3 0.03176
|
|
238 23H+4 0.00000
|
|
239 23H-4 0.00000
|
|
240 23H+5 0.00051
|
|
241 23H-5 0.02934
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 0.34191
|
|
2 2S -0.27053 0.22866
|
|
3 3S 0.03535 -0.02523 0.00417
|
|
4 4S -0.04426 0.07717 0.00332 0.12745
|
|
5 5S -0.06145 0.10888 0.00496 0.18187 0.26054
|
|
6 6S -0.02481 0.04408 0.00217 0.07422 0.10841
|
|
7 7PX -0.00296 0.00467 0.00032 0.00763 0.01315
|
|
8 7PY -0.00255 0.00395 0.00017 0.00672 0.00837
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX -0.00360 0.00693 0.00073 0.01319 0.02271
|
|
11 8PY -0.00310 0.00583 0.00043 0.01154 0.01442
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX -0.00519 0.00930 0.00093 0.01706 0.03008
|
|
14 9PY -0.00426 0.00765 0.00054 0.01504 0.01827
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX -0.00586 0.01004 0.00083 0.01767 0.02953
|
|
17 10PY -0.00465 0.00849 0.00061 0.01657 0.02078
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX -0.00316 0.00566 0.00042 0.01021 0.01511
|
|
20 11PY -0.00245 0.00446 0.00031 0.00839 0.01120
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 -0.00015 0.00014 -0.00001 0.00010 0.00015
|
|
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 -0.00008 0.00010 0.00000 0.00010 0.00011
|
|
26 12D-2 0.00000 -0.00002 0.00000 -0.00006 -0.00010
|
|
27 13D 0 0.00020 -0.00015 0.00003 0.00005 0.00012
|
|
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 0.00008 0.00001 0.00024 0.00019
|
|
31 13D-2 0.00014 -0.00021 -0.00001 -0.00032 -0.00045
|
|
32 14D 0 0.00034 -0.00070 -0.00002 -0.00118 -0.00161
|
|
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 -0.00008 0.00028 0.00002 0.00074 0.00054
|
|
36 14D-2 0.00057 -0.00102 -0.00005 -0.00174 -0.00257
|
|
37 15D 0 -0.00022 0.00027 0.00002 0.00046 0.00063
|
|
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 0.00001 0.00023 0.00004 0.00079 0.00082
|
|
41 15D-2 0.00049 -0.00097 -0.00008 -0.00185 -0.00274
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 -0.00001 0.00000 -0.00002 -0.00003
|
|
44 16F-1 0.00000 -0.00001 0.00000 -0.00002 -0.00002
|
|
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 0.00001 -0.00001 0.00000 -0.00001 -0.00002
|
|
48 16F-3 0.00001 -0.00001 0.00000 -0.00001 -0.00002
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 -0.00005 0.00012 0.00000 0.00021 0.00024
|
|
51 17F-1 0.00003 -0.00004 0.00000 -0.00008 -0.00007
|
|
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 0.00007 -0.00016 -0.00001 -0.00030 -0.00044
|
|
55 17F-3 -0.00010 0.00020 0.00001 0.00032 0.00045
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 -0.00004 0.00014 0.00001 0.00030 0.00035
|
|
58 18F-1 -0.00005 0.00009 0.00000 0.00011 0.00022
|
|
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 0.00012 -0.00032 -0.00003 -0.00069 -0.00107
|
|
62 18F-3 -0.00028 0.00055 0.00003 0.00093 0.00134
|
|
63 19G 0 0.00000 0.00001 0.00000 0.00001 0.00001
|
|
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 -0.00001 0.00000 -0.00002 -0.00002
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00001 0.00001
|
|
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 0.00001 0.00000 0.00001 0.00001
|
|
71 19G-4 0.00000 -0.00001 0.00000 -0.00002 -0.00003
|
|
72 20G 0 -0.00003 0.00007 0.00000 0.00013 0.00018
|
|
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 -0.00001 0.00000 -0.00004 -0.00004
|
|
76 20G-2 -0.00003 0.00005 0.00000 0.00009 0.00014
|
|
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 -0.00002 0.00008 0.00001 0.00018 0.00026
|
|
80 20G-4 0.00004 -0.00007 0.00000 -0.00012 -0.00013
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 -0.00001 0.00000 -0.00002 -0.00002
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
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 0.00001 0.00000 0.00002 0.00003
|
|
87 21H-3 0.00001 -0.00001 0.00000 -0.00002 -0.00003
|
|
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 -0.00001 0.00001 0.00000 0.00000 0.00000
|
|
91 21H-5 -0.00001 0.00001 0.00000 0.00002 0.00002
|
|
92 2 H 1S -0.00172 0.00295 0.00006 0.00469 0.00579
|
|
93 2S -0.00380 0.00640 0.00009 0.00996 0.01207
|
|
94 3S -0.00530 0.00780 -0.00015 0.01061 0.01081
|
|
95 4S 0.00140 -0.00307 -0.00042 -0.00606 -0.01222
|
|
96 5S -0.00032 0.00057 0.00003 0.00104 0.00132
|
|
97 6PX -0.00017 0.00030 0.00001 0.00050 0.00066
|
|
98 6PY 0.00001 -0.00003 0.00000 -0.00004 -0.00004
|
|
99 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 7PX -0.00061 0.00101 0.00002 0.00158 0.00210
|
|
101 7PY 0.00006 -0.00007 0.00001 -0.00005 -0.00006
|
|
102 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8PX -0.00149 0.00216 0.00000 0.00300 0.00370
|
|
104 8PY 0.00025 -0.00022 0.00004 0.00001 0.00020
|
|
105 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9PX -0.00051 0.00064 -0.00001 0.00087 0.00063
|
|
107 9PY -0.00026 0.00054 0.00005 0.00107 0.00169
|
|
108 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10D 0 0.00002 -0.00004 0.00000 -0.00005 -0.00006
|
|
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 -0.00006 0.00010 0.00000 0.00015 0.00020
|
|
113 10D-2 0.00000 -0.00001 0.00000 -0.00001 -0.00001
|
|
114 11D 0 0.00014 -0.00022 0.00000 -0.00032 -0.00042
|
|
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 -0.00013 0.00021 0.00001 0.00034 0.00043
|
|
118 11D-2 0.00011 -0.00012 0.00001 -0.00009 -0.00010
|
|
119 12D 0 0.00005 -0.00007 0.00000 -0.00008 -0.00003
|
|
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 -0.00026 0.00042 0.00001 0.00069 0.00089
|
|
123 12D-2 0.00014 -0.00017 0.00001 -0.00018 -0.00018
|
|
124 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 13F+1 0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
126 13F-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
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 -0.00001 0.00001 0.00000 0.00002 0.00002
|
|
130 13F-3 0.00000 0.00000 0.00000 0.00002 0.00003
|
|
131 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 14F+1 0.00005 -0.00009 -0.00001 -0.00017 -0.00023
|
|
133 14F-1 -0.00002 0.00002 0.00000 0.00003 0.00003
|
|
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 -0.00001 0.00005 0.00001 0.00013 0.00017
|
|
137 14F-3 0.00007 -0.00010 0.00000 -0.00015 -0.00019
|
|
138 15G 0 0.00000 0.00000 0.00000 0.00001 0.00001
|
|
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 0.00000 -0.00001 -0.00001
|
|
142 15G-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
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 0.00000 0.00001 0.00002
|
|
146 15G-4 0.00000 -0.00001 0.00000 -0.00001 -0.00001
|
|
147 3 Cl 1S 0.00037 -0.00072 -0.00007 -0.00140 -0.00246
|
|
148 2S -0.00047 0.00091 0.00010 0.00174 0.00317
|
|
149 3S 0.00213 -0.00406 -0.00034 -0.00771 -0.01314
|
|
150 4S -0.00043 0.00079 0.00008 0.00159 0.00290
|
|
151 5S 0.00290 -0.00519 -0.00032 -0.00945 -0.01555
|
|
152 6S 0.00411 -0.00787 -0.00058 -0.01516 -0.02408
|
|
153 7S 0.00179 -0.00318 -0.00008 -0.00469 -0.00909
|
|
154 8PX -0.00013 0.00024 0.00001 0.00065 -0.00042
|
|
155 8PY 0.00077 -0.00126 0.00002 -0.00183 -0.00277
|
|
156 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 9PX 0.00040 -0.00073 -0.00003 -0.00194 0.00119
|
|
158 9PY -0.00215 0.00356 -0.00006 0.00507 0.00789
|
|
159 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
160 10PX 0.00034 -0.00062 -0.00004 -0.00152 0.00040
|
|
161 10PY -0.00069 0.00113 0.00000 0.00110 0.00285
|
|
162 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
163 11PX 0.00075 -0.00138 -0.00008 -0.00367 0.00249
|
|
164 11PY -0.00386 0.00639 0.00004 0.00787 0.01527
|
|
165 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 12PX 0.00129 -0.00237 -0.00015 -0.00554 0.00013
|
|
167 12PY -0.00223 0.00337 -0.00007 0.00307 0.00777
|
|
168 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 13PX 0.00108 -0.00196 -0.00014 -0.00403 -0.00292
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224 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
233 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
235 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
237 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
238 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
240 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
211 212 213 214 215
|
|
211 20F+3 0.00000
|
|
212 20F-3 0.00000 0.00001
|
|
213 21G 0 0.00000 0.00000 0.00000
|
|
214 21G+1 0.00000 0.00000 0.00000 0.00000
|
|
215 21G-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
216 21G+2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
217 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
218 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
219 21G-3 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
220 21G+4 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
221 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
223 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
233 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
235 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
237 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
238 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
240 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 217 218 219 220
|
|
216 21G+2 0.00001
|
|
217 21G-2 0.00000 0.00000
|
|
218 21G+3 0.00000 0.00000 0.00000
|
|
219 21G-3 0.00000 0.00000 0.00000 0.00001
|
|
220 21G+4 0.00001 0.00000 0.00000 0.00000 0.00001
|
|
221 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
223 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
233 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
235 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
237 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
238 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
240 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 222 223 224 225
|
|
221 21G-4 0.00001
|
|
222 22G 0 0.00000 0.00000
|
|
223 22G+1 0.00000 0.00000 0.00000
|
|
224 22G-1 0.00000 0.00000 0.00000 0.00000
|
|
225 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
233 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
235 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
237 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
238 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
240 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 227 228 229 230
|
|
226 22G-2 0.00000
|
|
227 22G+3 0.00000 0.00000
|
|
228 22G-3 0.00000 0.00000 0.00000
|
|
229 22G+4 0.00000 0.00000 0.00000 0.00000
|
|
230 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
233 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
235 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
237 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
238 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
240 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 232 233 234 235
|
|
231 23H 0 0.00000
|
|
232 23H+1 0.00000 0.00000
|
|
233 23H-1 0.00000 0.00000 0.00000
|
|
234 23H+2 0.00000 0.00000 0.00000 0.00000
|
|
235 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
237 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
238 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
240 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 237 238 239 240
|
|
236 23H+3 0.00000
|
|
237 23H-3 0.00000 0.00000
|
|
238 23H+4 0.00000 0.00000 0.00000
|
|
239 23H-4 0.00000 0.00000 0.00000 0.00000
|
|
240 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241
|
|
241 23H-5 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 0.34191
|
|
2 2S -0.27053 0.22866
|
|
3 3S 0.03535 -0.02523 0.00417
|
|
4 4S -0.04426 0.07717 0.00332 0.12745
|
|
5 5S -0.06145 0.10888 0.00496 0.18187 0.26054
|
|
6 6S -0.02481 0.04408 0.00217 0.07422 0.10841
|
|
7 7PX -0.00296 0.00467 0.00032 0.00763 0.01315
|
|
8 7PY -0.00255 0.00395 0.00017 0.00672 0.00837
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX -0.00360 0.00693 0.00073 0.01319 0.02271
|
|
11 8PY -0.00310 0.00583 0.00043 0.01154 0.01442
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX -0.00519 0.00930 0.00093 0.01706 0.03008
|
|
14 9PY -0.00426 0.00765 0.00054 0.01504 0.01827
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX -0.00586 0.01004 0.00083 0.01767 0.02953
|
|
17 10PY -0.00465 0.00849 0.00061 0.01657 0.02078
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX -0.00316 0.00566 0.00042 0.01021 0.01511
|
|
20 11PY -0.00245 0.00446 0.00031 0.00839 0.01120
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 -0.00015 0.00014 -0.00001 0.00010 0.00015
|
|
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 -0.00008 0.00010 0.00000 0.00010 0.00011
|
|
26 12D-2 0.00000 -0.00002 0.00000 -0.00006 -0.00010
|
|
27 13D 0 0.00020 -0.00015 0.00003 0.00005 0.00012
|
|
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 0.00008 0.00001 0.00024 0.00019
|
|
31 13D-2 0.00014 -0.00021 -0.00001 -0.00032 -0.00045
|
|
32 14D 0 0.00034 -0.00070 -0.00002 -0.00118 -0.00161
|
|
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 -0.00008 0.00028 0.00002 0.00074 0.00054
|
|
36 14D-2 0.00057 -0.00102 -0.00005 -0.00174 -0.00257
|
|
37 15D 0 -0.00022 0.00027 0.00002 0.00046 0.00063
|
|
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 0.00001 0.00023 0.00004 0.00079 0.00082
|
|
41 15D-2 0.00049 -0.00097 -0.00008 -0.00185 -0.00274
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 -0.00001 0.00000 -0.00002 -0.00003
|
|
44 16F-1 0.00000 -0.00001 0.00000 -0.00002 -0.00002
|
|
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 0.00001 -0.00001 0.00000 -0.00001 -0.00002
|
|
48 16F-3 0.00001 -0.00001 0.00000 -0.00001 -0.00002
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 -0.00005 0.00012 0.00000 0.00021 0.00024
|
|
51 17F-1 0.00003 -0.00004 0.00000 -0.00008 -0.00007
|
|
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 0.00007 -0.00016 -0.00001 -0.00030 -0.00044
|
|
55 17F-3 -0.00010 0.00020 0.00001 0.00032 0.00045
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 -0.00004 0.00014 0.00001 0.00030 0.00035
|
|
58 18F-1 -0.00005 0.00009 0.00000 0.00011 0.00022
|
|
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 0.00012 -0.00032 -0.00003 -0.00069 -0.00107
|
|
62 18F-3 -0.00028 0.00055 0.00003 0.00093 0.00134
|
|
63 19G 0 0.00000 0.00001 0.00000 0.00001 0.00001
|
|
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 -0.00001 0.00000 -0.00002 -0.00002
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00001 0.00001
|
|
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 0.00001 0.00000 0.00001 0.00001
|
|
71 19G-4 0.00000 -0.00001 0.00000 -0.00002 -0.00003
|
|
72 20G 0 -0.00003 0.00007 0.00000 0.00013 0.00018
|
|
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 -0.00001 0.00000 -0.00004 -0.00004
|
|
76 20G-2 -0.00003 0.00005 0.00000 0.00009 0.00014
|
|
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 -0.00002 0.00008 0.00001 0.00018 0.00026
|
|
80 20G-4 0.00004 -0.00007 0.00000 -0.00012 -0.00013
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 -0.00001 0.00000 -0.00002 -0.00002
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
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 0.00001 0.00000 0.00002 0.00003
|
|
87 21H-3 0.00001 -0.00001 0.00000 -0.00002 -0.00003
|
|
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 -0.00001 0.00001 0.00000 0.00000 0.00000
|
|
91 21H-5 -0.00001 0.00001 0.00000 0.00002 0.00002
|
|
92 2 H 1S -0.00172 0.00295 0.00006 0.00469 0.00579
|
|
93 2S -0.00380 0.00640 0.00009 0.00996 0.01207
|
|
94 3S -0.00530 0.00780 -0.00015 0.01061 0.01081
|
|
95 4S 0.00140 -0.00307 -0.00042 -0.00606 -0.01222
|
|
96 5S -0.00032 0.00057 0.00003 0.00104 0.00132
|
|
97 6PX -0.00017 0.00030 0.00001 0.00050 0.00066
|
|
98 6PY 0.00001 -0.00003 0.00000 -0.00004 -0.00004
|
|
99 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 7PX -0.00061 0.00101 0.00002 0.00158 0.00210
|
|
101 7PY 0.00006 -0.00007 0.00001 -0.00005 -0.00006
|
|
102 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8PX -0.00149 0.00216 0.00000 0.00300 0.00370
|
|
104 8PY 0.00025 -0.00022 0.00004 0.00001 0.00020
|
|
105 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9PX -0.00051 0.00064 -0.00001 0.00087 0.00063
|
|
107 9PY -0.00026 0.00054 0.00005 0.00107 0.00169
|
|
108 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10D 0 0.00002 -0.00004 0.00000 -0.00005 -0.00006
|
|
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 -0.00006 0.00010 0.00000 0.00015 0.00020
|
|
113 10D-2 0.00000 -0.00001 0.00000 -0.00001 -0.00001
|
|
114 11D 0 0.00014 -0.00022 0.00000 -0.00032 -0.00042
|
|
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 -0.00013 0.00021 0.00001 0.00034 0.00043
|
|
118 11D-2 0.00011 -0.00012 0.00001 -0.00009 -0.00010
|
|
119 12D 0 0.00005 -0.00007 0.00000 -0.00008 -0.00003
|
|
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 -0.00026 0.00042 0.00001 0.00069 0.00089
|
|
123 12D-2 0.00014 -0.00017 0.00001 -0.00018 -0.00018
|
|
124 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 13F+1 0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
126 13F-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
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 -0.00001 0.00001 0.00000 0.00002 0.00002
|
|
130 13F-3 0.00000 0.00000 0.00000 0.00002 0.00003
|
|
131 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 14F+1 0.00005 -0.00009 -0.00001 -0.00017 -0.00023
|
|
133 14F-1 -0.00002 0.00002 0.00000 0.00003 0.00003
|
|
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 -0.00001 0.00005 0.00001 0.00013 0.00017
|
|
137 14F-3 0.00007 -0.00010 0.00000 -0.00015 -0.00019
|
|
138 15G 0 0.00000 0.00000 0.00000 0.00001 0.00001
|
|
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 0.00000 -0.00001 -0.00001
|
|
142 15G-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
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 0.00000 0.00001 0.00002
|
|
146 15G-4 0.00000 -0.00001 0.00000 -0.00001 -0.00001
|
|
147 3 Cl 1S 0.00037 -0.00072 -0.00007 -0.00140 -0.00246
|
|
148 2S -0.00047 0.00091 0.00010 0.00174 0.00317
|
|
149 3S 0.00213 -0.00406 -0.00034 -0.00771 -0.01314
|
|
150 4S -0.00043 0.00079 0.00008 0.00159 0.00290
|
|
151 5S 0.00290 -0.00519 -0.00032 -0.00945 -0.01555
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238 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
240 23H+5 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
241 23H-5 -0.00001 0.00000 0.00000 0.00000 -0.00001
|
|
206 207 208 209 210
|
|
206 20F 0 0.00000
|
|
207 20F+1 0.00000 0.00000
|
|
208 20F-1 0.00000 0.00000 0.00001
|
|
209 20F+2 0.00000 0.00000 0.00000 0.00000
|
|
210 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
211 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
212 20F-3 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
213 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
214 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
215 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 21G+2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
217 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
218 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
219 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
220 21G+4 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
221 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
223 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
233 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
235 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
237 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
238 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
240 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
211 212 213 214 215
|
|
211 20F+3 0.00000
|
|
212 20F-3 0.00000 0.00001
|
|
213 21G 0 0.00000 0.00000 0.00000
|
|
214 21G+1 0.00000 0.00000 0.00000 0.00000
|
|
215 21G-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
216 21G+2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
217 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
218 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
219 21G-3 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
220 21G+4 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
221 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
223 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
233 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
235 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
237 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
238 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
240 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 217 218 219 220
|
|
216 21G+2 0.00001
|
|
217 21G-2 0.00000 0.00000
|
|
218 21G+3 0.00000 0.00000 0.00000
|
|
219 21G-3 0.00000 0.00000 0.00000 0.00001
|
|
220 21G+4 0.00001 0.00000 0.00000 0.00000 0.00001
|
|
221 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
223 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
233 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
235 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
237 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
238 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
240 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 222 223 224 225
|
|
221 21G-4 0.00001
|
|
222 22G 0 0.00000 0.00000
|
|
223 22G+1 0.00000 0.00000 0.00000
|
|
224 22G-1 0.00000 0.00000 0.00000 0.00000
|
|
225 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
233 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
235 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
237 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
238 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
240 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 227 228 229 230
|
|
226 22G-2 0.00000
|
|
227 22G+3 0.00000 0.00000
|
|
228 22G-3 0.00000 0.00000 0.00000
|
|
229 22G+4 0.00000 0.00000 0.00000 0.00000
|
|
230 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
233 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
235 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
237 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
238 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
240 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 232 233 234 235
|
|
231 23H 0 0.00000
|
|
232 23H+1 0.00000 0.00000
|
|
233 23H-1 0.00000 0.00000 0.00000
|
|
234 23H+2 0.00000 0.00000 0.00000 0.00000
|
|
235 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
237 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
238 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
240 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 237 238 239 240
|
|
236 23H+3 0.00000
|
|
237 23H-3 0.00000 0.00000
|
|
238 23H+4 0.00000 0.00000 0.00000
|
|
239 23H-4 0.00000 0.00000 0.00000 0.00000
|
|
240 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241
|
|
241 23H-5 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 O 1S 0.68382
|
|
2 2S 0.45246 0.45731
|
|
3 3S 0.03387 0.04079 0.00834
|
|
4 4S -0.02439 -0.08272 0.00575 0.25489
|
|
5 5S -0.01808 -0.06701 0.00579 0.31344 0.52107
|
|
6 6S -0.00374 -0.01435 0.00145 0.08522 0.18585
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 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 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 0.00000 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 0.00000
|
|
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 0.00000 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 0.00000
|
|
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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00033 0.00127
|
|
93 2S -0.00004 -0.00019 0.00001 0.00264 0.00643
|
|
94 3S -0.00034 -0.00112 -0.00005 0.00607 0.00997
|
|
95 4S 0.00011 0.00055 -0.00016 -0.00411 -0.01352
|
|
96 5S -0.00002 -0.00007 0.00001 0.00054 0.00121
|
|
97 6PX 0.00000 0.00000 0.00000 0.00005 0.00010
|
|
98 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 7PX -0.00001 -0.00005 0.00000 0.00058 0.00091
|
|
101 7PY 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
102 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8PX -0.00019 -0.00060 0.00000 0.00260 0.00351
|
|
104 8PY -0.00001 -0.00001 -0.00001 0.00000 -0.00004
|
|
105 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9PX -0.00007 -0.00020 -0.00001 0.00086 0.00079
|
|
107 9PY 0.00001 0.00004 -0.00001 -0.00023 -0.00047
|
|
108 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10D 0 0.00000 0.00000 0.00000 0.00001 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 0.00000
|
|
112 10D+2 0.00000 0.00000 0.00000 0.00002 0.00002
|
|
113 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 11D 0 -0.00001 -0.00003 0.00000 0.00010 0.00008
|
|
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 -0.00001 -0.00004 0.00000 0.00016 0.00013
|
|
118 11D-2 0.00000 -0.00001 0.00000 0.00002 0.00001
|
|
119 12D 0 -0.00001 -0.00002 0.00000 0.00004 0.00001
|
|
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 -0.00005 -0.00015 0.00001 0.00056 0.00056
|
|
123 12D-2 -0.00001 -0.00003 0.00000 0.00007 0.00005
|
|
124 13F 0 0.00000 0.00000 0.00000 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 0.00000 0.00000
|
|
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 0.00000 0.00000 0.00000 0.00000
|
|
130 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 14F+1 -0.00001 -0.00003 0.00000 0.00007 0.00004
|
|
133 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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 -0.00002 0.00000 0.00006 0.00003
|
|
137 14F-3 -0.00001 -0.00002 0.00000 0.00005 0.00003
|
|
138 15G 0 0.00000 0.00000 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 0.00000
|
|
141 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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234 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
235 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
237 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
238 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
240 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
201 202 203 204 205
|
|
201 19F-1 0.00014
|
|
202 19F+2 0.00000 0.00008
|
|
203 19F-2 0.00000 0.00000 0.00000
|
|
204 19F+3 0.00000 0.00000 0.00000 0.00009
|
|
205 19F-3 0.00000 0.00000 0.00000 0.00000 0.00023
|
|
206 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
207 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
208 20F-1 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
209 20F+2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
210 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
211 20F+3 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
212 20F-3 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
213 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
214 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
215 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
217 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
218 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
219 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
220 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
223 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
233 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
235 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
237 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
238 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
240 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
206 207 208 209 210
|
|
206 20F 0 0.00000
|
|
207 20F+1 0.00000 0.00000
|
|
208 20F-1 0.00000 0.00000 0.00001
|
|
209 20F+2 0.00000 0.00000 0.00000 0.00001
|
|
210 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
211 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
212 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
213 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
214 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
215 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
217 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
218 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
219 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
220 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
223 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
233 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
235 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
237 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
238 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
240 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
211 212 213 214 215
|
|
211 20F+3 0.00001
|
|
212 20F-3 0.00000 0.00002
|
|
213 21G 0 0.00000 0.00000 0.00001
|
|
214 21G+1 0.00000 0.00000 0.00000 0.00000
|
|
215 21G-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
216 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
217 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
218 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
219 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
220 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
223 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
233 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
235 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
237 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
238 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
240 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 217 218 219 220
|
|
216 21G+2 0.00001
|
|
217 21G-2 0.00000 0.00000
|
|
218 21G+3 0.00000 0.00000 0.00000
|
|
219 21G-3 0.00000 0.00000 0.00000 0.00001
|
|
220 21G+4 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
221 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
223 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
233 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
235 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
237 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
238 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
240 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 222 223 224 225
|
|
221 21G-4 0.00001
|
|
222 22G 0 0.00000 0.00000
|
|
223 22G+1 0.00000 0.00000 0.00000
|
|
224 22G-1 0.00000 0.00000 0.00000 0.00000
|
|
225 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
233 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
235 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
237 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
238 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
240 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 227 228 229 230
|
|
226 22G-2 0.00000
|
|
227 22G+3 0.00000 0.00000
|
|
228 22G-3 0.00000 0.00000 0.00000
|
|
229 22G+4 0.00000 0.00000 0.00000 0.00000
|
|
230 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
233 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
235 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
237 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
238 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
240 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 232 233 234 235
|
|
231 23H 0 0.00000
|
|
232 23H+1 0.00000 0.00000
|
|
233 23H-1 0.00000 0.00000 0.00000
|
|
234 23H+2 0.00000 0.00000 0.00000 0.00000
|
|
235 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
237 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
238 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
240 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 237 238 239 240
|
|
236 23H+3 0.00000
|
|
237 23H-3 0.00000 0.00000
|
|
238 23H+4 0.00000 0.00000 0.00000
|
|
239 23H-4 0.00000 0.00000 0.00000 0.00000
|
|
240 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241
|
|
241 23H-5 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 O 1S 1.12303 0.56152 0.56152 0.00000
|
|
2 2S 0.78364 0.39182 0.39182 0.00000
|
|
3 3S 0.09578 0.04789 0.04789 0.00000
|
|
4 4S 0.56590 0.28295 0.28295 0.00000
|
|
5 5S 0.95898 0.47949 0.47949 0.00000
|
|
6 6S 0.30019 0.15010 0.15010 0.00000
|
|
7 7PX 0.10072 0.05036 0.05036 0.00000
|
|
8 7PY 0.06930 0.03465 0.03465 0.00000
|
|
9 7PZ 0.13634 0.06817 0.06817 0.00000
|
|
10 8PX 0.28695 0.14348 0.14348 0.00000
|
|
11 8PY 0.19864 0.09932 0.09932 0.00000
|
|
12 8PZ 0.37876 0.18938 0.18938 0.00000
|
|
13 9PX 0.53813 0.26907 0.26907 0.00000
|
|
14 9PY 0.40165 0.20083 0.20083 0.00000
|
|
15 9PZ 0.65571 0.32786 0.32786 0.00000
|
|
16 10PX 0.44358 0.22179 0.22179 0.00000
|
|
17 10PY 0.39150 0.19575 0.19575 0.00000
|
|
18 10PZ 0.57795 0.28898 0.28898 0.00000
|
|
19 11PX 0.08143 0.04071 0.04071 0.00000
|
|
20 11PY 0.07279 0.03640 0.03640 0.00000
|
|
21 11PZ 0.15746 0.07873 0.07873 0.00000
|
|
22 12D 0 0.00002 0.00001 0.00001 0.00000
|
|
23 12D+1 0.00001 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00001 0.00001 0.00001 0.00000
|
|
25 12D+2 0.00008 0.00004 0.00004 0.00000
|
|
26 12D-2 0.00001 0.00001 0.00001 0.00000
|
|
27 13D 0 0.00032 0.00016 0.00016 0.00000
|
|
28 13D+1 0.00012 0.00006 0.00006 0.00000
|
|
29 13D-1 0.00009 0.00004 0.00004 0.00000
|
|
30 13D+2 0.00103 0.00051 0.00051 0.00000
|
|
31 13D-2 0.00018 0.00009 0.00009 0.00000
|
|
32 14D 0 0.00267 0.00134 0.00134 0.00000
|
|
33 14D+1 0.00049 0.00024 0.00024 0.00000
|
|
34 14D-1 0.00168 0.00084 0.00084 0.00000
|
|
35 14D+2 0.00993 0.00496 0.00496 0.00000
|
|
36 14D-2 0.00237 0.00119 0.00119 0.00000
|
|
37 15D 0 0.00363 0.00182 0.00182 0.00000
|
|
38 15D+1 0.00065 0.00032 0.00032 0.00000
|
|
39 15D-1 0.00224 0.00112 0.00112 0.00000
|
|
40 15D+2 0.01119 0.00559 0.00559 0.00000
|
|
41 15D-2 0.00234 0.00117 0.00117 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00001 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00008 0.00004 0.00004 0.00000
|
|
50 17F+1 0.00020 0.00010 0.00010 0.00000
|
|
51 17F-1 0.00016 0.00008 0.00008 0.00000
|
|
52 17F+2 0.00004 0.00002 0.00002 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00017 0.00009 0.00009 0.00000
|
|
55 17F-3 0.00017 0.00009 0.00009 0.00000
|
|
56 18F 0 0.00047 0.00023 0.00023 0.00000
|
|
57 18F+1 0.00052 0.00026 0.00026 0.00000
|
|
58 18F-1 0.00079 0.00039 0.00039 0.00000
|
|
59 18F+2 0.00039 0.00020 0.00020 0.00000
|
|
60 18F-2 0.00001 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00109 0.00054 0.00054 0.00000
|
|
62 18F-3 0.00084 0.00042 0.00042 0.00000
|
|
63 19G 0 0.00000 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 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00004 0.00002 0.00002 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00004 0.00002 0.00002 0.00000
|
|
75 20G+2 0.00008 0.00004 0.00004 0.00000
|
|
76 20G-2 0.00001 0.00001 0.00001 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00004 0.00002 0.00002 0.00000
|
|
79 20G+4 0.00008 0.00004 0.00004 0.00000
|
|
80 20G-4 0.00013 0.00007 0.00007 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 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 0.00000 0.00000 0.00000 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 0.03372 0.01686 0.01686 0.00000
|
|
93 2S 0.14489 0.07244 0.07244 0.00000
|
|
94 3S 0.28839 0.14419 0.14419 0.00000
|
|
95 4S 0.12487 0.06243 0.06243 0.00000
|
|
96 5S 0.00475 0.00237 0.00237 0.00000
|
|
97 6PX 0.00055 0.00027 0.00027 0.00000
|
|
98 6PY 0.00011 0.00005 0.00005 0.00000
|
|
99 6PZ 0.00013 0.00007 0.00007 0.00000
|
|
100 7PX 0.00468 0.00234 0.00234 0.00000
|
|
101 7PY 0.00112 0.00056 0.00056 0.00000
|
|
102 7PZ 0.00170 0.00085 0.00085 0.00000
|
|
103 8PX 0.01477 0.00739 0.00739 0.00000
|
|
104 8PY 0.00870 0.00435 0.00435 0.00000
|
|
105 8PZ 0.01278 0.00639 0.00639 0.00000
|
|
106 9PX 0.00124 0.00062 0.00062 0.00000
|
|
107 9PY 0.01321 0.00660 0.00660 0.00000
|
|
108 9PZ 0.02593 0.01297 0.01297 0.00000
|
|
109 10D 0 0.00006 0.00003 0.00003 0.00000
|
|
110 10D+1 0.00010 0.00005 0.00005 0.00000
|
|
111 10D-1 0.00001 0.00000 0.00000 0.00000
|
|
112 10D+2 0.00016 0.00008 0.00008 0.00000
|
|
113 10D-2 0.00008 0.00004 0.00004 0.00000
|
|
114 11D 0 0.00031 0.00015 0.00015 0.00000
|
|
115 11D+1 0.00139 0.00070 0.00070 0.00000
|
|
116 11D-1 0.00008 0.00004 0.00004 0.00000
|
|
117 11D+2 0.00058 0.00029 0.00029 0.00000
|
|
118 11D-2 0.00082 0.00041 0.00041 0.00000
|
|
119 12D 0 0.00015 0.00008 0.00008 0.00000
|
|
120 12D+1 0.00674 0.00337 0.00337 0.00000
|
|
121 12D-1 0.00056 0.00028 0.00028 0.00000
|
|
122 12D+2 0.00208 0.00104 0.00104 0.00000
|
|
123 12D-2 0.00162 0.00081 0.00081 0.00000
|
|
124 13F 0 0.00003 0.00001 0.00001 0.00000
|
|
125 13F+1 0.00003 0.00001 0.00001 0.00000
|
|
126 13F-1 0.00000 0.00000 0.00000 0.00000
|
|
127 13F+2 0.00003 0.00002 0.00002 0.00000
|
|
128 13F-2 0.00001 0.00000 0.00000 0.00000
|
|
129 13F+3 0.00003 0.00002 0.00002 0.00000
|
|
130 13F-3 0.00004 0.00002 0.00002 0.00000
|
|
131 14F 0 0.00039 0.00020 0.00020 0.00000
|
|
132 14F+1 0.00009 0.00004 0.00004 0.00000
|
|
133 14F-1 0.00006 0.00003 0.00003 0.00000
|
|
134 14F+2 0.00054 0.00027 0.00027 0.00000
|
|
135 14F-2 0.00015 0.00007 0.00007 0.00000
|
|
136 14F+3 0.00035 0.00017 0.00017 0.00000
|
|
137 14F-3 0.00002 0.00001 0.00001 0.00000
|
|
138 15G 0 0.00000 0.00000 0.00000 0.00000
|
|
139 15G+1 0.00002 0.00001 0.00001 0.00000
|
|
140 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
141 15G+2 0.00001 0.00000 0.00000 0.00000
|
|
142 15G-2 0.00000 0.00000 0.00000 0.00000
|
|
143 15G+3 0.00001 0.00000 0.00000 0.00000
|
|
144 15G-3 0.00001 0.00000 0.00000 0.00000
|
|
145 15G+4 0.00001 0.00001 0.00001 0.00000
|
|
146 15G-4 0.00001 0.00000 0.00000 0.00000
|
|
147 3 Cl 1S 1.99957 0.99978 0.99978 0.00000
|
|
148 2S 0.64814 0.32407 0.32407 0.00000
|
|
149 3S 1.10528 0.55264 0.55264 0.00000
|
|
150 4S 0.19585 0.09792 0.09792 0.00000
|
|
151 5S 0.60887 0.30444 0.30444 0.00000
|
|
152 6S 1.07069 0.53534 0.53534 0.00000
|
|
153 7S 0.33084 0.16542 0.16542 0.00000
|
|
154 8PX 0.52489 0.26244 0.26244 0.00000
|
|
155 8PY 0.51601 0.25800 0.25800 0.00000
|
|
156 8PZ 0.52499 0.26250 0.26250 0.00000
|
|
157 9PX 1.41822 0.70911 0.70911 0.00000
|
|
158 9PY 1.41094 0.70547 0.70547 0.00000
|
|
159 9PZ 1.41830 0.70915 0.70915 0.00000
|
|
160 10PX 0.24065 0.12032 0.12032 0.00000
|
|
161 10PY 0.14971 0.07485 0.07485 0.00000
|
|
162 10PZ 0.24175 0.12087 0.12087 0.00000
|
|
163 11PX 0.74536 0.37268 0.37268 0.00000
|
|
164 11PY 0.38876 0.19438 0.19438 0.00000
|
|
165 11PZ 0.74998 0.37499 0.37499 0.00000
|
|
166 12PX 0.84081 0.42040 0.42040 0.00000
|
|
167 12PY 0.36306 0.18153 0.18153 0.00000
|
|
168 12PZ 0.83803 0.41901 0.41901 0.00000
|
|
169 13PX 0.23283 0.11641 0.11641 0.00000
|
|
170 13PY 0.03138 0.01569 0.01569 0.00000
|
|
171 13PZ 0.23153 0.11577 0.11577 0.00000
|
|
172 14D 0 0.00473 0.00237 0.00237 0.00000
|
|
173 14D+1 0.00006 0.00003 0.00003 0.00000
|
|
174 14D-1 0.01536 0.00768 0.00768 0.00000
|
|
175 14D+2 0.01434 0.00717 0.00717 0.00000
|
|
176 14D-2 0.00946 0.00473 0.00473 0.00000
|
|
177 15D 0 0.00674 0.00337 0.00337 0.00000
|
|
178 15D+1 0.00000 0.00000 0.00000 0.00000
|
|
179 15D-1 0.00897 0.00448 0.00448 0.00000
|
|
180 15D+2 0.02006 0.01003 0.01003 0.00000
|
|
181 15D-2 0.00569 0.00284 0.00284 0.00000
|
|
182 16D 0 0.00088 0.00044 0.00044 0.00000
|
|
183 16D+1 0.00000 0.00000 0.00000 0.00000
|
|
184 16D-1 0.00100 0.00050 0.00050 0.00000
|
|
185 16D+2 0.00257 0.00128 0.00128 0.00000
|
|
186 16D-2 0.00056 0.00028 0.00028 0.00000
|
|
187 17D 0 0.00020 0.00010 0.00010 0.00000
|
|
188 17D+1 0.00000 0.00000 0.00000 0.00000
|
|
189 17D-1 0.00024 0.00012 0.00012 0.00000
|
|
190 17D+2 0.00058 0.00029 0.00029 0.00000
|
|
191 17D-2 0.00013 0.00007 0.00007 0.00000
|
|
192 18F 0 0.00105 0.00053 0.00053 0.00000
|
|
193 18F+1 0.00013 0.00007 0.00007 0.00000
|
|
194 18F-1 0.00135 0.00068 0.00068 0.00000
|
|
195 18F+2 0.00187 0.00094 0.00094 0.00000
|
|
196 18F-2 0.00002 0.00001 0.00001 0.00000
|
|
197 18F+3 0.00182 0.00091 0.00091 0.00000
|
|
198 18F-3 0.00233 0.00116 0.00116 0.00000
|
|
199 19F 0 0.00077 0.00038 0.00038 0.00000
|
|
200 19F+1 0.00010 0.00005 0.00005 0.00000
|
|
201 19F-1 0.00158 0.00079 0.00079 0.00000
|
|
202 19F+2 0.00122 0.00061 0.00061 0.00000
|
|
203 19F-2 0.00000 0.00000 0.00000 0.00000
|
|
204 19F+3 0.00137 0.00068 0.00068 0.00000
|
|
205 19F-3 0.00262 0.00131 0.00131 0.00000
|
|
206 20F 0 0.00006 0.00003 0.00003 0.00000
|
|
207 20F+1 0.00001 0.00000 0.00000 0.00000
|
|
208 20F-1 0.00018 0.00009 0.00009 0.00000
|
|
209 20F+2 0.00010 0.00005 0.00005 0.00000
|
|
210 20F-2 0.00000 0.00000 0.00000 0.00000
|
|
211 20F+3 0.00010 0.00005 0.00005 0.00000
|
|
212 20F-3 0.00030 0.00015 0.00015 0.00000
|
|
213 21G 0 0.00017 0.00009 0.00009 0.00000
|
|
214 21G+1 0.00000 0.00000 0.00000 0.00000
|
|
215 21G-1 0.00074 0.00037 0.00037 0.00000
|
|
216 21G+2 0.00038 0.00019 0.00019 0.00000
|
|
217 21G-2 0.00014 0.00007 0.00007 0.00000
|
|
218 21G+3 0.00000 0.00000 0.00000 0.00000
|
|
219 21G-3 0.00057 0.00028 0.00028 0.00000
|
|
220 21G+4 0.00065 0.00032 0.00032 0.00000
|
|
221 21G-4 0.00081 0.00040 0.00040 0.00000
|
|
222 22G 0 0.00002 0.00001 0.00001 0.00000
|
|
223 22G+1 0.00000 0.00000 0.00000 0.00000
|
|
224 22G-1 0.00005 0.00002 0.00002 0.00000
|
|
225 22G+2 0.00005 0.00002 0.00002 0.00000
|
|
226 22G-2 0.00001 0.00000 0.00000 0.00000
|
|
227 22G+3 0.00000 0.00000 0.00000 0.00000
|
|
228 22G-3 0.00004 0.00002 0.00002 0.00000
|
|
229 22G+4 0.00008 0.00004 0.00004 0.00000
|
|
230 22G-4 0.00005 0.00003 0.00003 0.00000
|
|
231 23H 0 0.00003 0.00001 0.00001 0.00000
|
|
232 23H+1 0.00000 0.00000 0.00000 0.00000
|
|
233 23H-1 0.00003 0.00001 0.00001 0.00000
|
|
234 23H+2 0.00005 0.00002 0.00002 0.00000
|
|
235 23H-2 0.00000 0.00000 0.00000 0.00000
|
|
236 23H+3 0.00001 0.00001 0.00001 0.00000
|
|
237 23H-3 0.00003 0.00002 0.00002 0.00000
|
|
238 23H+4 0.00003 0.00002 0.00002 0.00000
|
|
239 23H-4 0.00000 0.00000 0.00000 0.00000
|
|
240 23H+5 0.00006 0.00003 0.00003 0.00000
|
|
241 23H-5 0.00006 0.00003 0.00003 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3
|
|
1 O 7.942847 0.338651 0.081408
|
|
2 H 0.338651 0.376956 -0.017514
|
|
3 Cl 0.081408 -0.017514 16.875108
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3
|
|
1 O 0.000000 0.000000 0.000000
|
|
2 H 0.000000 0.000000 0.000000
|
|
3 Cl 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 O -0.362906 0.000000
|
|
2 H 0.301907 0.000000
|
|
3 Cl 0.060999 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 O -0.060999 0.000000
|
|
3 Cl 0.060999 0.000000
|
|
Electronic spatial extent (au): <R**2>= 105.4705
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= -1.6142 Y= 0.2462 Z= 0.0000 Tot= 1.6329
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -16.9429 YY= -16.7261 ZZ= -19.2192
|
|
XY= -2.6563 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.6865 YY= 0.9033 ZZ= -1.5899
|
|
XY= -2.6563 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= -2.3632 YYY= 1.0696 ZZZ= 0.0000 XYY= -3.6311
|
|
XXY= 3.8730 XXZ= 0.0000 XZZ= -0.1898 YZZ= 0.9737
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -19.0573 YYYY= -79.8167 ZZZZ= -19.6545 XXXY= -0.8941
|
|
XXXZ= 0.0000 YYYX= -3.6759 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -15.5206 XXZZ= -6.7868 YYZZ= -19.2285
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.5086
|
|
N-N= 5.073237965498D+01 E-N=-1.374736167114D+03 KE= 5.347783220656D+02
|
|
Symmetry A' KE= 4.839847784437D+02
|
|
Symmetry A" KE= 5.079354362184D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -104.890555 137.136285
|
|
2 O -20.641922 29.207878
|
|
3 O -10.610588 21.796642
|
|
4 O -8.077730 20.593472
|
|
5 O -8.075226 20.679601
|
|
6 O -8.075088 20.680914
|
|
7 O -1.406932 2.651240
|
|
8 O -1.061824 3.102656
|
|
9 O -0.718449 2.055878
|
|
10 O -0.611220 2.186892
|
|
11 O -0.600506 2.341613
|
|
12 O -0.469826 2.427124
|
|
13 O -0.446450 2.528967
|
|
14 V 0.068914 1.213960
|
|
15 V 0.115701 1.099739
|
|
16 V 0.274780 0.685196
|
|
17 V 0.285862 0.735745
|
|
18 V 0.299311 1.513662
|
|
19 V 0.312437 0.713979
|
|
20 V 0.351270 0.762107
|
|
21 V 0.370323 0.954631
|
|
22 V 0.390508 0.833479
|
|
23 V 0.457656 1.130369
|
|
24 V 0.460323 0.876666
|
|
25 V 0.473439 1.005540
|
|
26 V 0.541204 1.077987
|
|
27 V 0.558261 1.205491
|
|
28 V 0.605935 0.939215
|
|
29 V 0.698693 1.271199
|
|
30 V 0.744696 1.195412
|
|
31 V 0.800961 1.925853
|
|
32 V 0.876923 1.237125
|
|
33 V 0.966249 1.742196
|
|
34 V 1.082592 1.255910
|
|
35 V 1.140098 1.437788
|
|
36 V 1.143948 1.412851
|
|
37 V 1.154461 1.632532
|
|
38 V 1.169787 1.406940
|
|
39 V 1.171267 1.618592
|
|
40 V 1.215855 1.927292
|
|
41 V 1.265362 2.796263
|
|
42 V 1.284413 2.161576
|
|
43 V 1.291595 2.734837
|
|
44 V 1.307321 1.691666
|
|
45 V 1.361332 2.537767
|
|
46 V 1.361582 2.294958
|
|
47 V 1.413672 3.073226
|
|
48 V 1.435913 2.893370
|
|
49 V 1.469733 2.879361
|
|
50 V 1.505282 2.740936
|
|
51 V 1.519692 2.640556
|
|
52 V 1.573293 3.155912
|
|
53 V 1.622910 2.008320
|
|
54 V 1.719550 2.099215
|
|
55 V 1.760094 2.211504
|
|
56 V 1.822153 2.209135
|
|
57 V 1.853640 2.783723
|
|
58 V 1.917207 2.334772
|
|
59 V 1.931151 2.849234
|
|
60 V 2.019267 2.698909
|
|
61 V 2.192195 2.502512
|
|
62 V 2.232630 2.612220
|
|
63 V 2.292367 2.623773
|
|
64 V 2.404446 3.590381
|
|
65 V 2.478454 3.085169
|
|
66 V 2.544131 3.411777
|
|
67 V 2.548661 2.911045
|
|
68 V 2.617385 3.347964
|
|
69 V 2.656002 2.893814
|
|
70 V 2.663542 2.940905
|
|
71 V 2.724283 3.075807
|
|
72 V 2.729915 3.486243
|
|
73 V 2.766956 3.460378
|
|
74 V 2.855142 3.734947
|
|
75 V 2.905059 3.417985
|
|
76 V 2.911955 3.716507
|
|
77 V 2.922773 3.586587
|
|
78 V 2.958668 3.514994
|
|
79 V 3.004752 3.577242
|
|
80 V 3.043876 3.841813
|
|
81 V 3.114032 3.837693
|
|
82 V 3.146525 4.032611
|
|
83 V 3.168181 3.824307
|
|
84 V 3.226523 3.571762
|
|
85 V 3.278509 4.303331
|
|
86 V 3.335550 3.788464
|
|
87 V 3.368535 4.003425
|
|
88 V 3.435935 5.686958
|
|
89 V 3.594989 4.668846
|
|
90 V 3.623937 4.381721
|
|
91 V 3.652395 4.758894
|
|
92 V 3.672347 4.676593
|
|
93 V 3.803298 4.701732
|
|
94 V 3.840727 5.363051
|
|
95 V 3.914034 4.461688
|
|
96 V 3.927480 5.345133
|
|
97 V 4.003746 5.467944
|
|
98 V 4.035485 7.155764
|
|
99 V 4.127294 6.637453
|
|
100 V 4.287118 8.749057
|
|
101 V 4.302979 9.269829
|
|
102 V 4.327777 9.237256
|
|
103 V 4.413567 9.029022
|
|
104 V 4.495370 7.092392
|
|
105 V 4.500301 5.975058
|
|
106 V 4.622917 5.155458
|
|
107 V 4.656457 6.138636
|
|
108 V 4.772288 5.399207
|
|
109 V 4.888669 6.239469
|
|
110 V 4.955693 6.022925
|
|
111 V 5.031674 5.855354
|
|
112 V 5.165735 6.803093
|
|
113 V 5.446479 6.281422
|
|
114 V 5.526461 8.570483
|
|
115 V 5.558399 6.317664
|
|
116 V 5.673379 6.954515
|
|
117 V 5.809075 7.805696
|
|
118 V 5.882145 6.524001
|
|
119 V 5.956554 6.717861
|
|
120 V 6.050511 6.782634
|
|
121 V 6.163809 7.071366
|
|
122 V 6.173513 6.850322
|
|
123 V 6.184409 7.407266
|
|
124 V 6.207401 7.525186
|
|
125 V 6.212963 6.845706
|
|
126 V 6.213248 6.932693
|
|
127 V 6.230227 7.611487
|
|
128 V 6.240492 7.026326
|
|
129 V 6.305659 8.263914
|
|
130 V 6.311695 8.297442
|
|
131 V 6.326118 8.215732
|
|
132 V 6.346693 8.308619
|
|
133 V 6.364808 8.238638
|
|
134 V 6.429504 8.072275
|
|
135 V 6.495496 7.533551
|
|
136 V 6.525963 7.905906
|
|
137 V 6.598819 7.700367
|
|
138 V 6.776509 8.827234
|
|
139 V 6.909280 10.822914
|
|
140 V 6.939074 7.830396
|
|
141 V 6.988129 8.305897
|
|
142 V 6.997923 8.904654
|
|
143 V 7.029804 8.332455
|
|
144 V 7.046105 8.362926
|
|
145 V 7.047182 10.613726
|
|
146 V 7.134282 8.080913
|
|
147 V 7.150751 9.185844
|
|
148 V 7.198408 8.244599
|
|
149 V 7.277591 8.964169
|
|
150 V 7.325989 8.063045
|
|
151 V 7.353699 8.682790
|
|
152 V 7.426908 9.083440
|
|
153 V 7.505841 8.797793
|
|
154 V 7.600807 8.983588
|
|
155 V 7.647975 8.480687
|
|
156 V 7.682853 8.976252
|
|
157 V 7.682919 8.683851
|
|
158 V 7.848699 9.932361
|
|
159 V 7.946135 9.077260
|
|
160 V 8.060290 9.392972
|
|
161 V 8.170224 9.680456
|
|
162 V 8.286392 9.883518
|
|
163 V 8.351727 11.860786
|
|
164 V 8.659678 10.806623
|
|
165 V 8.756908 11.099736
|
|
166 V 8.829759 11.182780
|
|
167 V 9.325780 11.794504
|
|
168 V 9.703499 12.004381
|
|
169 V 9.809141 11.633720
|
|
170 V 9.994237 12.256167
|
|
171 V 10.584577 17.697054
|
|
172 V 10.614104 17.690573
|
|
173 V 10.957375 17.466626
|
|
174 V 11.012083 17.421356
|
|
175 V 11.564327 18.353749
|
|
176 V 12.257164 19.828974
|
|
177 V 12.353157 12.945489
|
|
178 V 12.401512 13.077422
|
|
179 V 12.507259 13.202522
|
|
180 V 12.563006 12.988524
|
|
181 V 12.578265 13.185353
|
|
182 V 12.616642 13.663785
|
|
183 V 12.847724 13.359743
|
|
184 V 12.864166 13.758049
|
|
185 V 13.030111 13.912102
|
|
186 V 13.090432 14.700150
|
|
187 V 13.174247 14.785533
|
|
188 V 13.633534 14.315005
|
|
189 V 13.712433 14.410654
|
|
190 V 13.756048 14.487713
|
|
191 V 13.959283 15.046563
|
|
192 V 14.036973 14.773544
|
|
193 V 14.281545 14.957448
|
|
194 V 14.322182 15.102123
|
|
195 V 14.362466 15.245095
|
|
196 V 14.392504 15.355442
|
|
197 V 14.528956 15.635998
|
|
198 V 14.533132 15.488518
|
|
199 V 14.614518 17.572389
|
|
200 V 15.558182 16.418905
|
|
201 V 15.584488 16.445467
|
|
202 V 15.758693 20.942464
|
|
203 V 16.164447 18.142667
|
|
204 V 16.448175 23.322109
|
|
205 V 16.501941 19.170871
|
|
206 V 16.804727 18.146302
|
|
207 V 16.812387 19.610363
|
|
208 V 16.961625 24.106095
|
|
209 V 17.578826 18.972732
|
|
210 V 17.652489 19.251316
|
|
211 V 17.785596 19.821096
|
|
212 V 17.897189 19.646292
|
|
213 V 18.103215 21.303894
|
|
214 V 18.343045 24.043999
|
|
215 V 18.700869 20.863341
|
|
216 V 18.727515 20.964309
|
|
217 V 18.830633 21.329837
|
|
218 V 18.919025 21.237520
|
|
219 V 18.980968 21.366282
|
|
220 V 19.117793 21.478707
|
|
221 V 19.305747 21.715249
|
|
222 V 19.487371 22.317272
|
|
223 V 19.591831 22.873698
|
|
224 V 19.850048 22.609784
|
|
225 V 19.935500 22.918159
|
|
226 V 20.046815 23.012569
|
|
227 V 20.386172 23.281599
|
|
228 V 20.897358 25.325180
|
|
229 V 22.204800 28.616324
|
|
230 V 22.437047 28.766081
|
|
231 V 22.689612 27.485357
|
|
232 V 22.869310 27.495254
|
|
233 V 23.567316 27.095098
|
|
234 V 23.604501 27.595733
|
|
235 V 25.164879 30.923132
|
|
236 V 25.771806 30.784930
|
|
237 V 37.922016 102.057720
|
|
238 V 37.984937 102.093581
|
|
239 V 38.973831 102.532403
|
|
240 V 64.151620 132.328898
|
|
241 V 77.806423 130.347821
|
|
Total kinetic energy from orbitals= 5.347783220656D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 O(17) 0.00000 0.00000 0.00000 0.00000
|
|
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
3 Cl(35) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
3 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Thu Apr 4 03:54:47 2019, MaxMem= 13421772800 cpu: 20.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-5\SP\ROCCSD(T)-FC\CC-pV5Z\Cl1H1O1\LOOS\04-Apr-2019\
|
|
0\\#p ROCCSD(T) cc-pV5Z pop=full gfprint\\G2\\0,1\O\H,1,0.96804646\Cl,
|
|
1,1.7074574,2,102.46612245\\Version=ES64L-G09RevD.01\State=1-A'\HF=-53
|
|
4.9328596\MP2=-535.4273525\MP3=-535.4382853\PUHF=-534.9328596\PMP2-0=-
|
|
535.4273525\MP4SDQ=-535.4401437\CCSD=-535.4388712\CCSD(T)=-535.461481\
|
|
RMSD=7.277e-09\PG=CS [SG(Cl1H1O1)]\\@
|
|
|
|
|
|
THE ONLY DIFFERENCE BETWEEN ECCENTRICS AND JOGGERS
|
|
IS THAT JOGGERS WEAR SWEATBANDS WHEN THEY RUN IN THE RAIN.
|
|
Job cpu time: 0 days 21 hours 47 minutes 16.2 seconds.
|
|
File lengths (MBytes): RWF= 4075 Int= 0 D2E= 0 Chk= 6 Scr= 1
|
|
Normal termination of Gaussian 09 at Thu Apr 4 03:54:47 2019.
|