61980 lines
4.2 MiB
61980 lines
4.2 MiB
Entering Gaussian System, Link 0=g09
|
|
Input=C2H4.inp
|
|
Output=C2H4.out
|
|
Initial command:
|
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43354/Gau-7325.inp" -scrdir="/mnt/beegfs/tmpdir/43354/"
|
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7326.
|
|
|
|
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.
|
|
|
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******************************************
|
|
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
|
5-Apr-2019
|
|
******************************************
|
|
-----------------------------------------------------------------
|
|
#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint
|
|
-----------------------------------------------------------------
|
|
1/38=1/1;
|
|
2/12=2,17=6,18=5,40=1/2;
|
|
3/5=16,6=2,7=10,11=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=3/1,4;
|
|
9/5=7,14=2/13;
|
|
6/7=3/1;
|
|
99/5=1,9=1/99;
|
|
Leave Link 1 at Fri Apr 5 15:51:30 2019, MaxMem= 0 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
|
--
|
|
G2
|
|
--
|
|
Symbolic Z-matrix:
|
|
Charge = 0 Multiplicity = 1
|
|
C
|
|
C 1 RCC
|
|
H 1 RCH 2 HCC
|
|
H 1 RCH 2 HCC 3 180. 0
|
|
H 2 RCH 1 HCC 3 0. 0
|
|
H 2 RCH 1 HCC 3 180. 0
|
|
Variables:
|
|
RCC 1.32719
|
|
RCH 1.08577
|
|
HCC 121.95018
|
|
|
|
NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0
|
|
NMic= 0 NMicF= 0.
|
|
Isotopes and Nuclear Properties:
|
|
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
|
in nuclear magnetons)
|
|
|
|
Atom 1 2 3 4 5 6
|
|
IAtWgt= 12 12 1 1 1 1
|
|
AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250
|
|
NucSpn= 0 0 1 1 1 1
|
|
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460
|
|
AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000
|
|
Leave Link 101 at Fri Apr 5 15:51:30 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
|
Input orientation:
|
|
---------------------------------------------------------------------
|
|
Center Atomic Atomic Coordinates (Angstroms)
|
|
Number Number Type X Y Z
|
|
---------------------------------------------------------------------
|
|
1 6 0 0.000000 0.000000 0.000000
|
|
2 6 0 0.000000 0.000000 1.327189
|
|
3 1 0 0.921289 0.000000 -0.574572
|
|
4 1 0 -0.921289 0.000000 -0.574572
|
|
5 1 0 0.921289 0.000000 1.901761
|
|
6 1 0 -0.921289 0.000000 1.901761
|
|
---------------------------------------------------------------------
|
|
Distance matrix (angstroms):
|
|
1 2 3 4 5
|
|
1 C 0.000000
|
|
2 C 1.327189 0.000000
|
|
3 H 1.085775 2.113165 0.000000
|
|
4 H 1.085775 2.113165 1.842578 0.000000
|
|
5 H 2.113165 1.085775 2.476333 3.086635 0.000000
|
|
6 H 2.113165 1.085775 3.086635 2.476333 1.842578
|
|
6
|
|
6 H 0.000000
|
|
Stoichiometry C2H4
|
|
Framework group D2H[C2"(C.C),SG(H4)]
|
|
Deg. of freedom 3
|
|
Full point group D2H NOp 8
|
|
Largest Abelian subgroup D2H NOp 8
|
|
Largest concise Abelian subgroup D2 NOp 4
|
|
Standard orientation:
|
|
---------------------------------------------------------------------
|
|
Center Atomic Atomic Coordinates (Angstroms)
|
|
Number Number Type X Y Z
|
|
---------------------------------------------------------------------
|
|
1 6 0 0.000000 0.000000 0.663594
|
|
2 6 0 0.000000 0.000000 -0.663594
|
|
3 1 0 0.000000 0.921289 1.238166
|
|
4 1 0 0.000000 -0.921289 1.238166
|
|
5 1 0 0.000000 0.921289 -1.238166
|
|
6 1 0 0.000000 -0.921289 -1.238166
|
|
---------------------------------------------------------------------
|
|
Rotational constants (GHZ): 147.6999281 30.1740593 25.0554140
|
|
Leave Link 202 at Fri Apr 5 15:51:31 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
|
Standard basis: Aug-CC-pVQZ (5D, 7F)
|
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
|
Ernie: 6 primitive shells out of 140 were deleted.
|
|
AO basis set (Overlap normalization):
|
|
Atom C1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 1.254011736008
|
|
0.3398000000D+05 0.1468124114D-03
|
|
0.5089000000D+04 0.1116460016D-02
|
|
0.1157000000D+04 0.5890887108D-02
|
|
0.3266000000D+03 0.2421725547D-01
|
|
0.1061000000D+03 0.8317163879D-01
|
|
0.3811000000D+02 0.2205684777D+00
|
|
0.1475000000D+02 0.4287314969D+00
|
|
0.6035000000D+01 0.3643614225D+00
|
|
Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.254011736008
|
|
0.5089000000D+04 -0.1002265364D-04
|
|
0.3266000000D+03 -0.4365894368D-03
|
|
0.1061000000D+03 -0.1932312730D-02
|
|
0.3811000000D+02 -0.2148394772D-01
|
|
0.1475000000D+02 -0.9030916566D-01
|
|
0.6035000000D+01 -0.4187915117D+00
|
|
0.2530000000D+01 -0.5318019058D+00
|
|
Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.254011736008
|
|
0.7355000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.254011736008
|
|
0.2905000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.254011736008
|
|
0.1111000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 1.254011736008
|
|
0.4145000000D-01 0.1000000000D+01
|
|
Atom C1 Shell 7 P 3 bf 7 - 9 0.000000000000 0.000000000000 1.254011736008
|
|
0.3451000000D+02 0.3168785521D-01
|
|
0.7915000000D+01 0.2128943073D+00
|
|
0.2368000000D+01 0.8395867520D+00
|
|
Atom C1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 1.254011736008
|
|
0.8132000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 1.254011736008
|
|
0.2890000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 1.254011736008
|
|
0.1007000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 1.254011736008
|
|
0.3218000000D-01 0.1000000000D+01
|
|
Atom C1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 1.254011736008
|
|
0.1848000000D+01 0.1000000000D+01
|
|
Atom C1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 1.254011736008
|
|
0.6490000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 1.254011736008
|
|
0.2280000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 1.254011736008
|
|
0.7660000000D-01 0.1000000000D+01
|
|
Atom C1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 1.254011736008
|
|
0.1419000000D+01 0.1000000000D+01
|
|
Atom C1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 1.254011736008
|
|
0.4850000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 1.254011736008
|
|
0.1870000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 1.254011736008
|
|
0.1011000000D+01 0.1000000000D+01
|
|
Atom C1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 1.254011736008
|
|
0.4240000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 21 S 8 bf 81 - 81 0.000000000000 0.000000000000 -1.254011736008
|
|
0.3398000000D+05 0.1468124114D-03
|
|
0.5089000000D+04 0.1116460016D-02
|
|
0.1157000000D+04 0.5890887108D-02
|
|
0.3266000000D+03 0.2421725547D-01
|
|
0.1061000000D+03 0.8317163879D-01
|
|
0.3811000000D+02 0.2205684777D+00
|
|
0.1475000000D+02 0.4287314969D+00
|
|
0.6035000000D+01 0.3643614225D+00
|
|
Atom C2 Shell 22 S 7 bf 82 - 82 0.000000000000 0.000000000000 -1.254011736008
|
|
0.5089000000D+04 -0.1002265364D-04
|
|
0.3266000000D+03 -0.4365894368D-03
|
|
0.1061000000D+03 -0.1932312730D-02
|
|
0.3811000000D+02 -0.2148394772D-01
|
|
0.1475000000D+02 -0.9030916566D-01
|
|
0.6035000000D+01 -0.4187915117D+00
|
|
0.2530000000D+01 -0.5318019058D+00
|
|
Atom C2 Shell 23 S 1 bf 83 - 83 0.000000000000 0.000000000000 -1.254011736008
|
|
0.7355000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 24 S 1 bf 84 - 84 0.000000000000 0.000000000000 -1.254011736008
|
|
0.2905000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 25 S 1 bf 85 - 85 0.000000000000 0.000000000000 -1.254011736008
|
|
0.1111000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 26 S 1 bf 86 - 86 0.000000000000 0.000000000000 -1.254011736008
|
|
0.4145000000D-01 0.1000000000D+01
|
|
Atom C2 Shell 27 P 3 bf 87 - 89 0.000000000000 0.000000000000 -1.254011736008
|
|
0.3451000000D+02 0.3168785521D-01
|
|
0.7915000000D+01 0.2128943073D+00
|
|
0.2368000000D+01 0.8395867520D+00
|
|
Atom C2 Shell 28 P 1 bf 90 - 92 0.000000000000 0.000000000000 -1.254011736008
|
|
0.8132000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 29 P 1 bf 93 - 95 0.000000000000 0.000000000000 -1.254011736008
|
|
0.2890000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 30 P 1 bf 96 - 98 0.000000000000 0.000000000000 -1.254011736008
|
|
0.1007000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 31 P 1 bf 99 - 101 0.000000000000 0.000000000000 -1.254011736008
|
|
0.3218000000D-01 0.1000000000D+01
|
|
Atom C2 Shell 32 D 1 bf 102 - 106 0.000000000000 0.000000000000 -1.254011736008
|
|
0.1848000000D+01 0.1000000000D+01
|
|
Atom C2 Shell 33 D 1 bf 107 - 111 0.000000000000 0.000000000000 -1.254011736008
|
|
0.6490000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 34 D 1 bf 112 - 116 0.000000000000 0.000000000000 -1.254011736008
|
|
0.2280000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 35 D 1 bf 117 - 121 0.000000000000 0.000000000000 -1.254011736008
|
|
0.7660000000D-01 0.1000000000D+01
|
|
Atom C2 Shell 36 F 1 bf 122 - 128 0.000000000000 0.000000000000 -1.254011736008
|
|
0.1419000000D+01 0.1000000000D+01
|
|
Atom C2 Shell 37 F 1 bf 129 - 135 0.000000000000 0.000000000000 -1.254011736008
|
|
0.4850000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 38 F 1 bf 136 - 142 0.000000000000 0.000000000000 -1.254011736008
|
|
0.1870000000D+00 0.1000000000D+01
|
|
Atom C2 Shell 39 G 1 bf 143 - 151 0.000000000000 0.000000000000 -1.254011736008
|
|
0.1011000000D+01 0.1000000000D+01
|
|
Atom C2 Shell 40 G 1 bf 152 - 160 0.000000000000 0.000000000000 -1.254011736008
|
|
0.4240000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 41 S 3 bf 161 - 161 0.000000000000 1.740983911482 2.339795424280
|
|
0.8264000000D+02 0.2295075779D-01
|
|
0.1241000000D+02 0.1755401181D+00
|
|
0.2824000000D+01 0.8647035510D+00
|
|
Atom H3 Shell 42 S 1 bf 162 - 162 0.000000000000 1.740983911482 2.339795424280
|
|
0.7977000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 43 S 1 bf 163 - 163 0.000000000000 1.740983911482 2.339795424280
|
|
0.2581000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 44 S 1 bf 164 - 164 0.000000000000 1.740983911482 2.339795424280
|
|
0.8989000000D-01 0.1000000000D+01
|
|
Atom H3 Shell 45 S 1 bf 165 - 165 0.000000000000 1.740983911482 2.339795424280
|
|
0.2363000000D-01 0.1000000000D+01
|
|
Atom H3 Shell 46 P 1 bf 166 - 168 0.000000000000 1.740983911482 2.339795424280
|
|
0.2292000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 47 P 1 bf 169 - 171 0.000000000000 1.740983911482 2.339795424280
|
|
0.8380000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 48 P 1 bf 172 - 174 0.000000000000 1.740983911482 2.339795424280
|
|
0.2920000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 49 P 1 bf 175 - 177 0.000000000000 1.740983911482 2.339795424280
|
|
0.8480000000D-01 0.1000000000D+01
|
|
Atom H3 Shell 50 D 1 bf 178 - 182 0.000000000000 1.740983911482 2.339795424280
|
|
0.2062000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 51 D 1 bf 183 - 187 0.000000000000 1.740983911482 2.339795424280
|
|
0.6620000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 52 D 1 bf 188 - 192 0.000000000000 1.740983911482 2.339795424280
|
|
0.1900000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 53 F 1 bf 193 - 199 0.000000000000 1.740983911482 2.339795424280
|
|
0.1397000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 54 F 1 bf 200 - 206 0.000000000000 1.740983911482 2.339795424280
|
|
0.3600000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 55 S 3 bf 207 - 207 0.000000000000 -1.740983911482 2.339795424280
|
|
0.8264000000D+02 0.2295075779D-01
|
|
0.1241000000D+02 0.1755401181D+00
|
|
0.2824000000D+01 0.8647035510D+00
|
|
Atom H4 Shell 56 S 1 bf 208 - 208 0.000000000000 -1.740983911482 2.339795424280
|
|
0.7977000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 57 S 1 bf 209 - 209 0.000000000000 -1.740983911482 2.339795424280
|
|
0.2581000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 58 S 1 bf 210 - 210 0.000000000000 -1.740983911482 2.339795424280
|
|
0.8989000000D-01 0.1000000000D+01
|
|
Atom H4 Shell 59 S 1 bf 211 - 211 0.000000000000 -1.740983911482 2.339795424280
|
|
0.2363000000D-01 0.1000000000D+01
|
|
Atom H4 Shell 60 P 1 bf 212 - 214 0.000000000000 -1.740983911482 2.339795424280
|
|
0.2292000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 61 P 1 bf 215 - 217 0.000000000000 -1.740983911482 2.339795424280
|
|
0.8380000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 62 P 1 bf 218 - 220 0.000000000000 -1.740983911482 2.339795424280
|
|
0.2920000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 63 P 1 bf 221 - 223 0.000000000000 -1.740983911482 2.339795424280
|
|
0.8480000000D-01 0.1000000000D+01
|
|
Atom H4 Shell 64 D 1 bf 224 - 228 0.000000000000 -1.740983911482 2.339795424280
|
|
0.2062000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 65 D 1 bf 229 - 233 0.000000000000 -1.740983911482 2.339795424280
|
|
0.6620000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 66 D 1 bf 234 - 238 0.000000000000 -1.740983911482 2.339795424280
|
|
0.1900000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 67 F 1 bf 239 - 245 0.000000000000 -1.740983911482 2.339795424280
|
|
0.1397000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 68 F 1 bf 246 - 252 0.000000000000 -1.740983911482 2.339795424280
|
|
0.3600000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 69 S 3 bf 253 - 253 0.000000000000 1.740983911482 -2.339795424280
|
|
0.8264000000D+02 0.2295075779D-01
|
|
0.1241000000D+02 0.1755401181D+00
|
|
0.2824000000D+01 0.8647035510D+00
|
|
Atom H5 Shell 70 S 1 bf 254 - 254 0.000000000000 1.740983911482 -2.339795424280
|
|
0.7977000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 71 S 1 bf 255 - 255 0.000000000000 1.740983911482 -2.339795424280
|
|
0.2581000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 72 S 1 bf 256 - 256 0.000000000000 1.740983911482 -2.339795424280
|
|
0.8989000000D-01 0.1000000000D+01
|
|
Atom H5 Shell 73 S 1 bf 257 - 257 0.000000000000 1.740983911482 -2.339795424280
|
|
0.2363000000D-01 0.1000000000D+01
|
|
Atom H5 Shell 74 P 1 bf 258 - 260 0.000000000000 1.740983911482 -2.339795424280
|
|
0.2292000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 75 P 1 bf 261 - 263 0.000000000000 1.740983911482 -2.339795424280
|
|
0.8380000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 76 P 1 bf 264 - 266 0.000000000000 1.740983911482 -2.339795424280
|
|
0.2920000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 77 P 1 bf 267 - 269 0.000000000000 1.740983911482 -2.339795424280
|
|
0.8480000000D-01 0.1000000000D+01
|
|
Atom H5 Shell 78 D 1 bf 270 - 274 0.000000000000 1.740983911482 -2.339795424280
|
|
0.2062000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 79 D 1 bf 275 - 279 0.000000000000 1.740983911482 -2.339795424280
|
|
0.6620000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 80 D 1 bf 280 - 284 0.000000000000 1.740983911482 -2.339795424280
|
|
0.1900000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 81 F 1 bf 285 - 291 0.000000000000 1.740983911482 -2.339795424280
|
|
0.1397000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 82 F 1 bf 292 - 298 0.000000000000 1.740983911482 -2.339795424280
|
|
0.3600000000D+00 0.1000000000D+01
|
|
Atom H6 Shell 83 S 3 bf 299 - 299 0.000000000000 -1.740983911482 -2.339795424280
|
|
0.8264000000D+02 0.2295075779D-01
|
|
0.1241000000D+02 0.1755401181D+00
|
|
0.2824000000D+01 0.8647035510D+00
|
|
Atom H6 Shell 84 S 1 bf 300 - 300 0.000000000000 -1.740983911482 -2.339795424280
|
|
0.7977000000D+00 0.1000000000D+01
|
|
Atom H6 Shell 85 S 1 bf 301 - 301 0.000000000000 -1.740983911482 -2.339795424280
|
|
0.2581000000D+00 0.1000000000D+01
|
|
Atom H6 Shell 86 S 1 bf 302 - 302 0.000000000000 -1.740983911482 -2.339795424280
|
|
0.8989000000D-01 0.1000000000D+01
|
|
Atom H6 Shell 87 S 1 bf 303 - 303 0.000000000000 -1.740983911482 -2.339795424280
|
|
0.2363000000D-01 0.1000000000D+01
|
|
Atom H6 Shell 88 P 1 bf 304 - 306 0.000000000000 -1.740983911482 -2.339795424280
|
|
0.2292000000D+01 0.1000000000D+01
|
|
Atom H6 Shell 89 P 1 bf 307 - 309 0.000000000000 -1.740983911482 -2.339795424280
|
|
0.8380000000D+00 0.1000000000D+01
|
|
Atom H6 Shell 90 P 1 bf 310 - 312 0.000000000000 -1.740983911482 -2.339795424280
|
|
0.2920000000D+00 0.1000000000D+01
|
|
Atom H6 Shell 91 P 1 bf 313 - 315 0.000000000000 -1.740983911482 -2.339795424280
|
|
0.8480000000D-01 0.1000000000D+01
|
|
Atom H6 Shell 92 D 1 bf 316 - 320 0.000000000000 -1.740983911482 -2.339795424280
|
|
0.2062000000D+01 0.1000000000D+01
|
|
Atom H6 Shell 93 D 1 bf 321 - 325 0.000000000000 -1.740983911482 -2.339795424280
|
|
0.6620000000D+00 0.1000000000D+01
|
|
Atom H6 Shell 94 D 1 bf 326 - 330 0.000000000000 -1.740983911482 -2.339795424280
|
|
0.1900000000D+00 0.1000000000D+01
|
|
Atom H6 Shell 95 F 1 bf 331 - 337 0.000000000000 -1.740983911482 -2.339795424280
|
|
0.1397000000D+01 0.1000000000D+01
|
|
Atom H6 Shell 96 F 1 bf 338 - 344 0.000000000000 -1.740983911482 -2.339795424280
|
|
0.3600000000D+00 0.1000000000D+01
|
|
There are 81 symmetry adapted cartesian basis functions of AG symmetry.
|
|
There are 31 symmetry adapted cartesian basis functions of B1G symmetry.
|
|
There are 42 symmetry adapted cartesian basis functions of B2G symmetry.
|
|
There are 61 symmetry adapted cartesian basis functions of B3G symmetry.
|
|
There are 31 symmetry adapted cartesian basis functions of AU symmetry.
|
|
There are 81 symmetry adapted cartesian basis functions of B1U symmetry.
|
|
There are 61 symmetry adapted cartesian basis functions of B2U symmetry.
|
|
There are 42 symmetry adapted cartesian basis functions of B3U symmetry.
|
|
There are 61 symmetry adapted basis functions of AG symmetry.
|
|
There are 27 symmetry adapted basis functions of B1G symmetry.
|
|
There are 35 symmetry adapted basis functions of B2G symmetry.
|
|
There are 49 symmetry adapted basis functions of B3G symmetry.
|
|
There are 27 symmetry adapted basis functions of AU symmetry.
|
|
There are 61 symmetry adapted basis functions of B1U symmetry.
|
|
There are 49 symmetry adapted basis functions of B2U symmetry.
|
|
There are 35 symmetry adapted basis functions of B3U symmetry.
|
|
344 basis functions, 476 primitive gaussians, 430 cartesian basis functions
|
|
8 alpha electrons 8 beta electrons
|
|
nuclear repulsion energy 33.4056044609 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= 6 NActive= 6 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
|
Integral buffers will be 131072 words long.
|
|
Raffenetti 2 integral format.
|
|
Two-electron integral symmetry is turned on.
|
|
Leave Link 301 at Fri Apr 5 15:51:31 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
|
One-electron integrals computed using PRISM.
|
|
One-electron integral symmetry used in STVInt
|
|
NBasis= 344 RedAO= T EigKep= 2.42D-06 NBF= 61 27 35 49 27 61 49 35
|
|
NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 61 27 35 49 27 61 49 35
|
|
Leave Link 302 at Fri Apr 5 15:51:31 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
DipDrv: MaxL=1.
|
|
Leave Link 303 at Fri Apr 5 15:51:31 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 2.36D-02 ExpMax= 3.40D+04 ExpMxC= 3.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
|
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
Harris En= -78.2686375099661
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U)
|
|
Virtual (B2G) (AG) (B2U) (B1U) (B3U) (AG) (B3G) (AG) (B2U)
|
|
(B2G) (B1U) (AG) (B1G) (B1U) (B3G) (B2U) (AG)
|
|
(B1U) (B3U) (B1U) (AU) (B2U) (B3G) (B2G) (B3U)
|
|
(AG) (B2U) (B1U) (AG) (B3G) (B2U) (B1G) (B3G)
|
|
(B2G) (AG) (B1U) (B3U) (B1U) (AG) (B1U) (AU) (B3G)
|
|
(AG) (B1G) (B2G) (B2U) (AU) (B2U) (B1U) (B3U)
|
|
(B1U) (AG) (B2U) (B3U) (AG) (B3G) (B2G) (AG) (B3G)
|
|
(B1U) (B1G) (B2U) (B2G) (B1G) (B2U) (B1U) (B3G)
|
|
(B3U) (AU) (B1U) (AG) (B3G) (AG) (AU) (B3U) (B1U)
|
|
(AG) (B3G) (B2U) (B2G) (B3G) (B3U) (B2G) (AG)
|
|
(B2U) (B1U) (B3U) (B1G) (B1U) (AG) (B2U) (B2G)
|
|
(AU) (B3G) (B1U) (AG) (B3G) (B1U) (B1G) (B2U)
|
|
(B1U) (B2U) (AU) (B2G) (B3U) (AG) (B3G) (AG) (B1U)
|
|
(B1G) (AG) (B1G) (B3U) (B2U) (B3G) (B2G) (B2U)
|
|
(AU) (B1U) (B3G) (B1G) (AG) (B3U) (AG) (AU) (B3U)
|
|
(B2G) (B1U) (B2G) (B1U) (B2U) (B2U) (B3G) (AG)
|
|
(B3G) (B2G) (AG) (B2U) (B3U) (B1U) (B2U) (AG)
|
|
(AU) (B1G) (B3G) (B3U) (B1U) (B2G) (B2U) (B1U)
|
|
(B3U) (B1G) (AU) (AG) (B3U) (B1U) (B3G) (AU) (AG)
|
|
(B2U) (B1U) (B3G) (B2G) (B1G) (B3G) (AG) (AU)
|
|
(AG) (B2U) (B2G) (B1U) (B1G) (AG) (B3G) (B1U)
|
|
(B2G) (B3G) (AG) (B1U) (B3U) (B2U) (B1G) (B2U)
|
|
(AG) (B1U) (B3G) (AU) (B3U) (B2U) (B3U) (B2G)
|
|
(B2U) (B3G) (B1U) (B2G) (AU) (AG) (B1U) (B3G)
|
|
(AG) (B1G) (B1U) (B2U) (AU) (B3G) (B1G) (AG) (B2G)
|
|
(B1U) (B2G) (B3G) (B3U) (B1U) (B2U) (AG) (AU)
|
|
(B1U) (B2U) (B3G) (B1U) (AG) (B3G) (B3U) (B1G)
|
|
(AG) (B3U) (B2U) (B1G) (AG) (B2G) (AG) (B3U) (AU)
|
|
(B2U) (B1G) (B2G) (B3G) (B1U) (B2U) (B3U) (AU)
|
|
(B2G) (AG) (B1U) (B3G) (B3U) (B1U) (B2U) (B1G)
|
|
(AG) (AG) (AU) (B3G) (B2G) (B2U) (B3U) (AG) (B1U)
|
|
(AG) (B2U) (B3G) (B2G) (B1U) (B3U) (AU) (B3G)
|
|
(B1G) (B2U) (AU) (B1U) (B2G) (B3G) (B1U) (B2G)
|
|
(B3U) (AG) (B1U) (B3G) (B1G) (B1U) (B1G) (B2U)
|
|
(AU) (B3U) (AG) (B2U) (AG) (B1U) (B2G) (B2U) (B3G)
|
|
(B3G) (B1U) (B2G) (AG) (AU) (B3U) (B2U) (B1G)
|
|
(B2G) (B3G) (AG) (B1G) (AU) (B1U) (B3G) (B3U)
|
|
(AG) (AU) (B1U) (B2G) (B2U) (B2U) (B1U) (B3U)
|
|
(B1G) (AG) (B3G) (B1U) (AU) (AG) (B2G) (B3G) (B2U)
|
|
(AG) (B1U) (B2U) (B3G) (B3G) (B1U) (AG) (B1U)
|
|
(B2U) (B3G) (B1U) (AG)
|
|
The electronic state of the initial guess is 1-AG.
|
|
Leave Link 401 at Fri Apr 5 15:51:32 2019, MaxMem= 33554432 cpu: 1.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
|
Restricted open shell SCF:
|
|
Using DIIS extrapolation, IDIIS= 1040.
|
|
Integral symmetry usage will be decided dynamically.
|
|
IVT= 580594 IEndB= 580594 NGot= 33554432 MDV= 33175809
|
|
LenX= 33175809 LenY= 32990468
|
|
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.
|
|
Fock matrices will be formed incrementally for 20 cycles.
|
|
|
|
Cycle 1 Pass 0 IDiag 1:
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 990000000 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.
|
|
E= -77.9124225256387
|
|
DIIS: error= 5.22D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -77.9124225256387 IErMin= 1 ErrMin= 5.22D-02
|
|
ErrMax= 5.22D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-01 BMatP= 2.36D-01
|
|
IDIUse=3 WtCom= 4.78D-01 WtEn= 5.22D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.323 Goal= None Shift= 0.000
|
|
GapD= 0.323 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
|
Damping current iteration by 5.00D-01
|
|
RMSDP=8.90D-04 MaxDP=5.25D-02 OVMax= 1.73D-01
|
|
|
|
Cycle 2 Pass 0 IDiag 1:
|
|
RMSU= 4.11D-04 CP: 9.52D-01
|
|
E= -77.9968070967809 Delta-E= -0.084384571142 Rises=F Damp=T
|
|
DIIS: error= 1.88D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -77.9968070967809 IErMin= 2 ErrMin= 1.88D-02
|
|
ErrMax= 1.88D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-02 BMatP= 2.36D-01
|
|
IDIUse=3 WtCom= 8.12D-01 WtEn= 1.88D-01
|
|
Coeff-Com: -0.606D+00 0.161D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.492D+00 0.149D+01
|
|
Gap= 0.414 Goal= None Shift= 0.000
|
|
RMSDP=3.89D-04 MaxDP=3.35D-02 DE=-8.44D-02 OVMax= 5.35D-02
|
|
|
|
Cycle 3 Pass 0 IDiag 1:
|
|
RMSU= 2.42D-04 CP: 9.30D-01 1.72D+00
|
|
E= -78.0690036910255 Delta-E= -0.072196594245 Rises=F Damp=F
|
|
DIIS: error= 3.31D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -78.0690036910255 IErMin= 3 ErrMin= 3.31D-03
|
|
ErrMax= 3.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-04 BMatP= 4.50D-02
|
|
IDIUse=3 WtCom= 9.67D-01 WtEn= 3.31D-02
|
|
Coeff-Com: -0.387D-01 0.270D-01 0.101D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.374D-01 0.261D-01 0.101D+01
|
|
Gap= 0.408 Goal= None Shift= 0.000
|
|
RMSDP=3.29D-05 MaxDP=1.94D-03 DE=-7.22D-02 OVMax= 7.43D-03
|
|
|
|
Cycle 4 Pass 0 IDiag 1:
|
|
RMSU= 1.98D-05 CP: 9.29D-01 1.78D+00 1.05D+00
|
|
E= -78.0693241077516 Delta-E= -0.000320416726 Rises=F Damp=F
|
|
DIIS: error= 5.30D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -78.0693241077516 IErMin= 4 ErrMin= 5.30D-04
|
|
ErrMax= 5.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-06 BMatP= 2.95D-04
|
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.30D-03
|
|
Coeff-Com: 0.121D-01-0.178D-01-0.182D+00 0.119D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.120D-01-0.177D-01-0.181D+00 0.119D+01
|
|
Gap= 0.408 Goal= None Shift= 0.000
|
|
RMSDP=9.09D-06 MaxDP=3.35D-04 DE=-3.20D-04 OVMax= 1.65D-03
|
|
|
|
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -78.0693409914584 Delta-E= -0.000016883707 Rises=F Damp=F
|
|
DIIS: error= 1.25D-04 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -78.0693409914584 IErMin= 1 ErrMin= 1.25D-04
|
|
ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-07 BMatP= 3.13D-07
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.408 Goal= None Shift= 0.000
|
|
RMSDP=9.09D-06 MaxDP=3.35D-04 DE=-1.69D-05 OVMax= 3.18D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
RMSU= 1.59D-06 CP: 1.00D+00
|
|
E= -78.0693416653686 Delta-E= -0.000000673910 Rises=F Damp=F
|
|
DIIS: error= 4.24D-05 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -78.0693416653686 IErMin= 2 ErrMin= 4.24D-05
|
|
ErrMax= 4.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-08 BMatP= 3.13D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.460D+00 0.146D+01
|
|
Coeff: -0.460D+00 0.146D+01
|
|
Gap= 0.408 Goal= None Shift= 0.000
|
|
RMSDP=8.39D-07 MaxDP=3.55D-05 DE=-6.74D-07 OVMax= 1.69D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
RMSU= 1.96D-07 CP: 1.00D+00 1.51D+00
|
|
E= -78.0693417621285 Delta-E= -0.000000096760 Rises=F Damp=F
|
|
DIIS: error= 3.41D-06 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -78.0693417621285 IErMin= 3 ErrMin= 3.41D-06
|
|
ErrMax= 3.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-10 BMatP= 3.64D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.547D-01 0.102D+00 0.953D+00
|
|
Coeff: -0.547D-01 0.102D+00 0.953D+00
|
|
Gap= 0.408 Goal= None Shift= 0.000
|
|
RMSDP=6.24D-08 MaxDP=3.26D-06 DE=-9.68D-08 OVMax= 1.51D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
RMSU= 4.23D-08 CP: 1.00D+00 1.54D+00 1.09D+00
|
|
E= -78.0693417628893 Delta-E= -0.000000000761 Rises=F Damp=F
|
|
DIIS: error= 9.81D-07 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -78.0693417628893 IErMin= 4 ErrMin= 9.81D-07
|
|
ErrMax= 9.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-11 BMatP= 3.78D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.743D-02-0.317D-01 0.119D+00 0.905D+00
|
|
Coeff: 0.743D-02-0.317D-01 0.119D+00 0.905D+00
|
|
Gap= 0.408 Goal= None Shift= 0.000
|
|
RMSDP=2.09D-08 MaxDP=1.03D-06 DE=-7.61D-10 OVMax= 2.94D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
RMSU= 1.27D-08 CP: 1.00D+00 1.54D+00 1.16D+00 1.21D+00
|
|
E= -78.0693417629533 Delta-E= -0.000000000064 Rises=F Damp=F
|
|
DIIS: error= 5.36D-07 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -78.0693417629533 IErMin= 5 ErrMin= 5.36D-07
|
|
ErrMax= 5.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-12 BMatP= 3.42D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.614D-02-0.984D-02-0.127D+00-0.162D+00 0.129D+01
|
|
Coeff: 0.614D-02-0.984D-02-0.127D+00-0.162D+00 0.129D+01
|
|
Gap= 0.408 Goal= None Shift= 0.000
|
|
RMSDP=1.15D-08 MaxDP=4.12D-07 DE=-6.40D-11 OVMax= 3.02D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
RMSU= 1.93D-09 CP: 1.00D+00 1.54D+00 1.19D+00 1.40D+00 1.39D+00
|
|
E= -78.0693417629633 Delta-E= -0.000000000010 Rises=F Damp=F
|
|
DIIS: error= 3.53D-08 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -78.0693417629633 IErMin= 6 ErrMin= 3.53D-08
|
|
ErrMax= 3.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-14 BMatP= 3.04D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.167D-02 0.302D-02 0.292D-01 0.118D-01-0.292D+00 0.125D+01
|
|
Coeff: -0.167D-02 0.302D-02 0.292D-01 0.118D-01-0.292D+00 0.125D+01
|
|
Gap= 0.408 Goal= None Shift= 0.000
|
|
RMSDP=1.02D-09 MaxDP=5.07D-08 DE=-9.98D-12 OVMax= 3.13D-07
|
|
|
|
SCF Done: E(ROHF) = -78.0693417630 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.10D-08 -V/T= 2.0016
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 7.794600936365D+01 PE=-2.480883504360D+02 EE= 5.866739484841D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Fri Apr 5 15:59:49 2019, MaxMem= 33554432 cpu: 495.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
Range of M.O.s used for correlation: 1 344
|
|
NBasis= 344 NAE= 8 NBE= 8 NFC= 0 NFV= 0
|
|
NROrb= 344 NOA= 8 NOB= 8 NVA= 336 NVB= 336
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.10869090D+03
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.10869090D+03
|
|
|
|
Singles contribution to E2= -0.2164069313D-14
|
|
Leave Link 801 at Fri Apr 5 16:00:36 2019, MaxMem= 33554432 cpu: 46.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 8 LenV= 30110370
|
|
LASXX= 20337733 LTotXX= 20337733 LenRXX= 40898469
|
|
LTotAB= 20560736 MaxLAS= 83195712 LenRXY= 0
|
|
NonZer= 61236202 LenScr= 93061120 LnRSAI= 83195712
|
|
LnScr1= 126877696 LExtra= 0 Total= 344032997
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 8.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 8 LenV= 30110370
|
|
LASXX= 20337733 LTotXX= 20337733 LenRXX= 39928379
|
|
LTotAB= 19590646 MaxLAS= 83195712 LenRXY= 0
|
|
NonZer= 60266112 LenScr= 91553792 LnRSAI= 83195712
|
|
LnScr1= 126877696 LExtra= 0 Total= 341555579
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 8.
|
|
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 = 0.1302770782D-01 E2= -0.4066569332D-01
|
|
alpha-beta T2 = 0.9177803871D-01 E2= -0.3338931796D+00
|
|
beta-beta T2 = 0.1302770782D-01 E2= -0.4066569332D-01
|
|
ANorm= 0.1057276432D+01
|
|
E2 = -0.4152245662D+00 EUMP2 = -0.78484566329176D+02
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.78069341763D+02 E(PMP2)= -0.78484566329D+02
|
|
Leave Link 804 at Fri Apr 5 16:06:12 2019, MaxMem= 33554432 cpu: 320.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
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.
|
|
Would need an additional 1948833961 words for in-memory AO integral storage.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFJK 2 times, MxPair= 92
|
|
NAB= 64 NAA= 28 NBB= 28 NumPrc= 1.
|
|
DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92.
|
|
FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 990000000 NMat= 92 IRICut= 115 DoRegI=T DoRafI=T 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= 200 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 92 NMatS0= 0 NMatT0= 46 NMatD0= 92 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92.
|
|
DD1Dir will call FoFJK 2 times, MxPair= 92
|
|
NAB= 64 NAA= 28 NBB= 28 NumPrc= 1.
|
|
DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92.
|
|
DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92.
|
|
MP4(R+Q)= 0.31017241D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 9.5228603D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4050391843
|
|
E3= -0.20575731D-01 EROMP3= -0.78505142060D+02
|
|
E4(SDQ)= -0.13451683D-02 ROMP4(SDQ)= -0.78506487228D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.40478306 E(Corr)= -78.474124819
|
|
NORM(A)= 0.10531768D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFJK 2 times, MxPair= 92
|
|
NAB= 64 NAA= 28 NBB= 28 NumPrc= 1.
|
|
DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92.
|
|
DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92.
|
|
Norm of the A-vectors is 3.8210754D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4120839880
|
|
DE(Corr)= -0.42501282 E(CORR)= -78.494354586 Delta=-2.02D-02
|
|
NORM(A)= 0.10557951D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFJK 2 times, MxPair= 92
|
|
NAB= 64 NAA= 28 NBB= 28 NumPrc= 1.
|
|
DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92.
|
|
DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92.
|
|
Norm of the A-vectors is 2.8181594D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4227870149
|
|
DE(Corr)= -0.42837557 E(CORR)= -78.497717335 Delta=-3.36D-03
|
|
NORM(A)= 0.10605587D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFJK 2 times, MxPair= 92
|
|
NAB= 64 NAA= 28 NBB= 28 NumPrc= 1.
|
|
DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92.
|
|
DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92.
|
|
Norm of the A-vectors is 1.8155115D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4349584644
|
|
DE(Corr)= -0.43133401 E(CORR)= -78.500675772 Delta=-2.96D-03
|
|
NORM(A)= 0.10681050D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFJK 2 times, MxPair= 92
|
|
NAB= 64 NAA= 28 NBB= 28 NumPrc= 1.
|
|
DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92.
|
|
DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92.
|
|
Norm of the A-vectors is 2.8615975D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4375112019
|
|
DE(Corr)= -0.43633508 E(CORR)= -78.505676838 Delta=-5.00D-03
|
|
NORM(A)= 0.10700585D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFJK 2 times, MxPair= 92
|
|
NAB= 64 NAA= 28 NBB= 28 NumPrc= 1.
|
|
DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92.
|
|
DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92.
|
|
Norm of the A-vectors is 5.0403711D-03 conv= 1.00D-05.
|
|
RLE energy= -0.4372064679
|
|
DE(Corr)= -0.43731208 E(CORR)= -78.506653840 Delta=-9.77D-04
|
|
NORM(A)= 0.10699048D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFJK 2 times, MxPair= 92
|
|
NAB= 64 NAA= 28 NBB= 28 NumPrc= 1.
|
|
DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92.
|
|
DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92.
|
|
Norm of the A-vectors is 9.7355415D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4372008811
|
|
DE(Corr)= -0.43720039 E(CORR)= -78.506542153 Delta= 1.12D-04
|
|
NORM(A)= 0.10699091D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFJK 2 times, MxPair= 92
|
|
NAB= 64 NAA= 28 NBB= 28 NumPrc= 1.
|
|
DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92.
|
|
DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92.
|
|
Norm of the A-vectors is 3.2201280D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4372023321
|
|
DE(Corr)= -0.43720336 E(CORR)= -78.506545124 Delta=-2.97D-06
|
|
NORM(A)= 0.10699081D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFJK 2 times, MxPair= 92
|
|
NAB= 64 NAA= 28 NBB= 28 NumPrc= 1.
|
|
DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92.
|
|
DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92.
|
|
Norm of the A-vectors is 9.0990641D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4372018220
|
|
DE(Corr)= -0.43720180 E(CORR)= -78.506543563 Delta= 1.56D-06
|
|
NORM(A)= 0.10699079D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFJK 2 times, MxPair= 92
|
|
NAB= 64 NAA= 28 NBB= 28 NumPrc= 1.
|
|
DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92.
|
|
DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92.
|
|
Norm of the A-vectors is 2.6095953D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4372021267
|
|
DE(Corr)= -0.43720204 E(CORR)= -78.506543800 Delta=-2.36D-07
|
|
NORM(A)= 0.10699079D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFJK 2 times, MxPair= 92
|
|
NAB= 64 NAA= 28 NBB= 28 NumPrc= 1.
|
|
DD1Dir: Pass 1 NRAB= 46 NRAA= 0 NRBB= 0 NR= 92.
|
|
DD1Dir: Pass 2 NRAB= 18 NRAA= 28 NRBB= 28 NR= 92.
|
|
Norm of the A-vectors is 7.3435920D-06 conv= 1.00D-05.
|
|
RLE energy= -0.4372019801
|
|
DE(Corr)= -0.43720199 E(CORR)= -78.506543753 Delta= 4.68D-08
|
|
NORM(A)= 0.10699078D+01
|
|
CI/CC converged in 11 iterations to DelEn= 4.68D-08 Conv= 1.00D-07 ErrA1= 7.34D-06 Conv= 1.00D-05
|
|
Largest amplitude= 8.14D-02
|
|
Time for triples= 5734.03 seconds.
|
|
T4(CCSD)= -0.17621689D-01
|
|
T5(CCSD)= 0.50596945D-03
|
|
CCSD(T)= -0.78523659473D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 20:30:53 2019, MaxMem= 33554432 cpu: 9041.6
|
|
(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 (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U)
|
|
Virtual (AG) (B1U) (B2U) (B3G) (B3U) (B2G) (AG) (B1U)
|
|
(AG) (B2U) (B3G) (B2G) (B1U) (AG) (B1G) (B2U)
|
|
(B1U) (AG) (AU) (B3U) (B1U) (B2U) (B3G) (B3U)
|
|
(B2G) (AG) (B3G) (B2U) (AG) (B2G) (B3G) (B1G)
|
|
(B1U) (AG) (B2U) (B1U) (B1U) (AU) (B3U) (AG) (B1U)
|
|
(AG) (B3G) (B2U) (B1G) (B2G) (AU) (B2U) (B1U)
|
|
(B3U) (AG) (B2U) (B3G) (AG) (B2G) (B3U) (B1U)
|
|
(B3G) (AG) (B1G) (B2U) (B2G) (B1U) (B2U) (B1G)
|
|
(B1U) (AU) (B1U) (B3G) (AG) (B3U) (B3G) (B1U)
|
|
(AU) (B3U) (AG) (B3G) (AG) (B2U) (B3G) (B2G) (B2U)
|
|
(B3U) (B2G) (AG) (B1U) (B1G) (B1U) (B2G) (AG)
|
|
(B2U) (B3U) (AU) (B3G) (B1U) (B3G) (B1G) (B1U)
|
|
(AG) (B2U) (B2U) (B1U) (B2G) (AU) (AG) (B3U) (AG)
|
|
(B3G) (B1G) (B1U) (AG) (B2G) (B2U) (B3U) (B3G)
|
|
(AU) (B1G) (B1U) (B2U) (B1G) (B3G) (AU) (B3U)
|
|
(AG) (B2G) (B1U) (B3G) (AG) (B2U) (B3U) (B1U)
|
|
(B3G) (B2G) (B2U) (AG) (B2U) (B1U) (AU) (B2G)
|
|
(AG) (B3U) (AG) (B3G) (B1G) (B1U) (B2U) (B3U)
|
|
(B1G) (B2G) (B2U) (B1U) (B3U) (AU) (B3G) (AG)
|
|
(B1U) (AU) (B3U) (B1U) (AG) (B2U) (B3G) (B2G)
|
|
(B1G) (B3G) (AG) (AU) (B2U) (AG) (B2G) (B1U) (AG)
|
|
(B1G) (B3G) (B1U) (B2G) (B3G) (B1U) (AG) (B3U)
|
|
(B2U) (B1G) (B2U) (B3G) (B1U) (AU) (AG) (B2U)
|
|
(B3U) (B3U) (B2G) (B2U) (B3G) (B1U) (AU) (B2G)
|
|
(B3G) (AG) (B1U) (AG) (B1G) (B1U) (AU) (B2U) (B1G)
|
|
(B3G) (AG) (B2G) (B2G) (B1U) (B3G) (B3U) (B1U)
|
|
(B2U) (AG) (AU) (B1U) (B3G) (B2U) (B1U) (AG) (B3G)
|
|
(B3U) (B1G) (AG) (B2U) (B3U) (B1G) (AG) (B2G)
|
|
(AU) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (B3G)
|
|
(B2U) (AU) (B2G) (B1U) (B3U) (AG) (B3U) (B3G)
|
|
(B1G) (B2U) (AG) (B1U) (AU) (AG) (B3G) (B2G) (B3U)
|
|
(B2U) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B2G)
|
|
(AU) (B3G) (B3U) (B2U) (B1G) (AU) (B2G) (B1U)
|
|
(B3G) (B3U) (B2G) (AG) (B1U) (B1U) (B1G) (B3G)
|
|
(B1U) (B1G) (B2U) (AU) (B3U) (AG) (B2G) (B2U)
|
|
(B1U) (B3G) (AG) (B2U) (B3G) (B1U) (AU) (B3U)
|
|
(AG) (B2G) (B2U) (B1G) (B2G) (B3G) (AG) (B1G)
|
|
(AU) (B1U) (B3U) (B3G) (AG) (AU) (B2G) (B1U) (B2U)
|
|
(B2U) (B1G) (B3U) (B1U) (AG) (B3G) (B1U) (AU)
|
|
(AG) (B2G) (B3G) (B2U) (AG) (B1U) (B3G) (B2U)
|
|
(B3G) (B1U) (AG) (B1U) (B2U) (B3G) (B1U) (AG)
|
|
The electronic state is 1-AG.
|
|
Alpha occ. eigenvalues -- -11.23092 -11.22915 -1.03490 -0.79243 -0.64167
|
|
Alpha occ. eigenvalues -- -0.59099 -0.50487 -0.37886
|
|
Alpha virt. eigenvalues -- 0.02923 0.03617 0.03833 0.05293 0.08114
|
|
Alpha virt. eigenvalues -- 0.08252 0.08952 0.10545 0.13015 0.13064
|
|
Alpha virt. eigenvalues -- 0.14574 0.15599 0.16155 0.17691 0.20068
|
|
Alpha virt. eigenvalues -- 0.20935 0.23900 0.24678 0.25232 0.25300
|
|
Alpha virt. eigenvalues -- 0.26751 0.27407 0.27857 0.30301 0.31718
|
|
Alpha virt. eigenvalues -- 0.32170 0.32367 0.33553 0.34134 0.34327
|
|
Alpha virt. eigenvalues -- 0.35858 0.35931 0.35984 0.37331 0.39552
|
|
Alpha virt. eigenvalues -- 0.41209 0.44469 0.45252 0.46830 0.51548
|
|
Alpha virt. eigenvalues -- 0.51622 0.53127 0.54056 0.56981 0.58441
|
|
Alpha virt. eigenvalues -- 0.58955 0.61811 0.62139 0.62768 0.67923
|
|
Alpha virt. eigenvalues -- 0.69263 0.69788 0.70539 0.71239 0.71645
|
|
Alpha virt. eigenvalues -- 0.72202 0.72260 0.72811 0.73888 0.76654
|
|
Alpha virt. eigenvalues -- 0.76922 0.79399 0.83249 0.83913 0.84956
|
|
Alpha virt. eigenvalues -- 0.85060 0.85844 0.87396 0.87617 0.88410
|
|
Alpha virt. eigenvalues -- 0.88777 0.95231 0.96732 0.98768 1.01174
|
|
Alpha virt. eigenvalues -- 1.02092 1.03328 1.04706 1.08034 1.12633
|
|
Alpha virt. eigenvalues -- 1.13159 1.18014 1.18406 1.19195 1.19544
|
|
Alpha virt. eigenvalues -- 1.22971 1.23368 1.27922 1.29105 1.29762
|
|
Alpha virt. eigenvalues -- 1.30157 1.31490 1.32877 1.33912 1.40740
|
|
Alpha virt. eigenvalues -- 1.43904 1.45257 1.48068 1.49875 1.50079
|
|
Alpha virt. eigenvalues -- 1.54207 1.54506 1.60396 1.60511 1.66175
|
|
Alpha virt. eigenvalues -- 1.68076 1.71116 1.71791 1.72264 1.72662
|
|
Alpha virt. eigenvalues -- 1.79734 1.80101 1.81096 1.82590 1.83505
|
|
Alpha virt. eigenvalues -- 1.88157 1.88433 1.94607 1.95834 1.96380
|
|
Alpha virt. eigenvalues -- 1.98242 1.99154 2.00017 2.01284 2.05258
|
|
Alpha virt. eigenvalues -- 2.07202 2.07572 2.08139 2.08625 2.10166
|
|
Alpha virt. eigenvalues -- 2.12060 2.12356 2.13699 2.13767 2.19888
|
|
Alpha virt. eigenvalues -- 2.20242 2.25299 2.26256 2.27309 2.28091
|
|
Alpha virt. eigenvalues -- 2.31805 2.35727 2.37546 2.38684 2.38792
|
|
Alpha virt. eigenvalues -- 2.39986 2.41311 2.43387 2.44049 2.44721
|
|
Alpha virt. eigenvalues -- 2.45106 2.48290 2.52579 2.52595 2.52982
|
|
Alpha virt. eigenvalues -- 2.57567 2.64917 2.65081 2.69336 2.69594
|
|
Alpha virt. eigenvalues -- 2.72196 2.72494 2.80450 2.81110 2.85662
|
|
Alpha virt. eigenvalues -- 2.87638 2.89959 2.91534 2.95194 2.96236
|
|
Alpha virt. eigenvalues -- 2.99642 3.02830 3.03302 3.05955 3.09735
|
|
Alpha virt. eigenvalues -- 3.13815 3.18414 3.30565 3.30833 3.38309
|
|
Alpha virt. eigenvalues -- 3.40208 3.46068 3.63547 3.63868 3.64993
|
|
Alpha virt. eigenvalues -- 3.66727 3.69194 3.72290 3.73244 3.77258
|
|
Alpha virt. eigenvalues -- 3.79326 3.83541 3.87717 3.88059 3.93968
|
|
Alpha virt. eigenvalues -- 3.96944 4.00045 4.02383 4.04538 4.10191
|
|
Alpha virt. eigenvalues -- 4.17737 4.19462 4.22525 4.26236 4.31310
|
|
Alpha virt. eigenvalues -- 4.39355 4.39451 4.39737 4.48277 4.49593
|
|
Alpha virt. eigenvalues -- 4.51211 4.56193 4.57953 4.66304 4.74932
|
|
Alpha virt. eigenvalues -- 4.81572 4.86464 5.03308 5.08764 5.16870
|
|
Alpha virt. eigenvalues -- 5.20705 5.42173 5.82474 5.85557 5.89586
|
|
Alpha virt. eigenvalues -- 5.96707 5.98429 5.99044 6.02121 6.02638
|
|
Alpha virt. eigenvalues -- 6.24944 6.26054 6.27932 6.30447 6.33614
|
|
Alpha virt. eigenvalues -- 6.43905 6.45498 6.46058 6.50426 6.52377
|
|
Alpha virt. eigenvalues -- 6.60261 6.62146 6.62210 6.65886 6.68639
|
|
Alpha virt. eigenvalues -- 6.71260 6.75006 6.79954 6.84912 6.88184
|
|
Alpha virt. eigenvalues -- 6.93844 6.97922 6.99635 7.00469 7.05722
|
|
Alpha virt. eigenvalues -- 7.07852 7.11349 7.18230 7.24819 7.27910
|
|
Alpha virt. eigenvalues -- 7.28646 7.30817 7.32746 7.43643 7.44900
|
|
Alpha virt. eigenvalues -- 7.46474 7.61544 7.62662 7.74068 7.74931
|
|
Alpha virt. eigenvalues -- 7.75943 7.85965 7.95894 7.98016 8.00046
|
|
Alpha virt. eigenvalues -- 8.01197 8.14174 8.26176 8.29055 8.29947
|
|
Alpha virt. eigenvalues -- 8.38531 8.41888 8.50386 8.57264 8.57525
|
|
Alpha virt. eigenvalues -- 8.71466 8.72807 8.74546 8.80920 8.83353
|
|
Alpha virt. eigenvalues -- 8.85259 8.90970 8.93440 9.04712 9.08443
|
|
Alpha virt. eigenvalues -- 9.12503 9.13436 9.20323 9.26196 9.44379
|
|
Alpha virt. eigenvalues -- 9.48030 9.52168 9.53211 9.63480 9.66696
|
|
Alpha virt. eigenvalues -- 9.70900 9.74693 9.74988 9.81456 9.93559
|
|
Alpha virt. eigenvalues -- 9.96854 9.97283 10.13177 10.21725 10.22354
|
|
Alpha virt. eigenvalues -- 10.22692 10.27925 10.46658 10.51570 10.51948
|
|
Alpha virt. eigenvalues -- 10.58400 10.67059 10.69713 10.86130 11.02336
|
|
Alpha virt. eigenvalues -- 11.13783 11.41149 11.43513 11.72528 12.18584
|
|
Alpha virt. eigenvalues -- 12.84490 12.99416 13.19090 13.60348 26.69184
|
|
Alpha virt. eigenvalues -- 26.94948
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(AG)--O (B1U)--O (AG)--O (B1U)--O (B2U)--O
|
|
Eigenvalues -- -11.23092 -11.22915 -1.03490 -0.79243 -0.64167
|
|
1 1 C 1S 0.44286 0.44307 -0.09161 -0.06961 0.00000
|
|
2 2S -0.28772 -0.28797 0.14679 0.11318 0.00000
|
|
3 3S 0.01516 0.01405 0.15834 0.12564 0.00000
|
|
4 4S -0.00542 -0.00306 0.28354 0.23591 0.00000
|
|
5 5S -0.01072 -0.00713 0.16163 0.13330 0.00000
|
|
6 6S -0.00091 -0.00281 0.01208 0.02223 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.08342
|
|
9 7PZ 0.00027 0.00043 -0.03099 0.04234 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.15774
|
|
12 8PZ -0.00070 -0.00059 -0.05499 0.08158 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.21719
|
|
15 9PZ -0.00271 -0.00253 -0.04104 0.14641 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.11326
|
|
18 10PZ -0.00088 0.00016 -0.00847 0.04910 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00217
|
|
21 11PZ 0.00005 0.00034 -0.00191 0.00102 0.00000
|
|
22 12D 0 0.00009 0.00000 0.00456 -0.00105 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 0.00233
|
|
25 12D+2 -0.00004 -0.00002 -0.00148 -0.00334 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00032 0.00084 0.01327 -0.00291 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 0.00574
|
|
30 13D+2 0.00008 -0.00016 -0.00706 -0.01140 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00135 0.00079 0.02194 -0.03010 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 0.02951
|
|
35 14D+2 0.00203 0.00221 -0.01305 -0.04041 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00012 0.00004 0.00575 -0.01089 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 0.03413
|
|
40 15D+2 0.00043 0.00052 -0.00164 -0.01726 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 -0.00018 -0.00012 -0.00247 -0.00087 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 0.00142
|
|
45 16F+2 -0.00005 -0.00004 -0.00133 -0.00171 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 -0.00096
|
|
49 17F 0 0.00028 -0.00064 -0.00811 -0.00143 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 0.00358
|
|
52 17F+2 0.00013 -0.00049 -0.00359 -0.00424 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 -0.00344
|
|
56 18F 0 0.00087 -0.00023 -0.00895 0.00461 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 -0.00563
|
|
59 18F+2 0.00064 -0.00047 -0.00618 0.00869 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 -0.00251
|
|
63 19G 0 0.00012 -0.00002 0.00061 -0.00048 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 -0.00170
|
|
66 19G+2 0.00003 -0.00007 -0.00006 -0.00061 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 -0.00048
|
|
70 19G+4 0.00001 0.00002 0.00035 0.00027 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 -0.00015 0.00030 0.00134 -0.00082 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 -0.00221
|
|
75 20G+2 0.00008 0.00027 -0.00004 -0.00038 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 -0.00066
|
|
79 20G+4 0.00001 0.00002 0.00011 0.00033 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 2 C 1S 0.44286 -0.44307 -0.09161 0.06961 0.00000
|
|
82 2S -0.28772 0.28797 0.14679 -0.11318 0.00000
|
|
83 3S 0.01516 -0.01405 0.15834 -0.12564 0.00000
|
|
84 4S -0.00542 0.00306 0.28354 -0.23591 0.00000
|
|
85 5S -0.01072 0.00713 0.16163 -0.13330 0.00000
|
|
86 6S -0.00091 0.00281 0.01208 -0.02223 0.00000
|
|
87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 7PY 0.00000 0.00000 0.00000 0.00000 0.08342
|
|
89 7PZ -0.00027 0.00043 0.03099 0.04234 0.00000
|
|
90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 8PY 0.00000 0.00000 0.00000 0.00000 0.15774
|
|
92 8PZ 0.00070 -0.00059 0.05499 0.08158 0.00000
|
|
93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 9PY 0.00000 0.00000 0.00000 0.00000 0.21719
|
|
95 9PZ 0.00271 -0.00253 0.04104 0.14641 0.00000
|
|
96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 10PY 0.00000 0.00000 0.00000 0.00000 0.11326
|
|
98 10PZ 0.00088 0.00016 0.00847 0.04910 0.00000
|
|
99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 11PY 0.00000 0.00000 0.00000 0.00000 0.00217
|
|
101 11PZ -0.00005 0.00034 0.00191 0.00102 0.00000
|
|
102 12D 0 0.00009 0.00000 0.00456 0.00105 0.00000
|
|
103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 12D-1 0.00000 0.00000 0.00000 0.00000 -0.00233
|
|
105 12D+2 -0.00004 0.00002 -0.00148 0.00334 0.00000
|
|
106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 13D 0 0.00032 -0.00084 0.01327 0.00291 0.00000
|
|
108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 13D-1 0.00000 0.00000 0.00000 0.00000 -0.00574
|
|
110 13D+2 0.00008 0.00016 -0.00706 0.01140 0.00000
|
|
111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 14D 0 -0.00135 -0.00079 0.02194 0.03010 0.00000
|
|
113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 14D-1 0.00000 0.00000 0.00000 0.00000 -0.02951
|
|
115 14D+2 0.00203 -0.00221 -0.01305 0.04041 0.00000
|
|
116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 15D 0 0.00012 -0.00004 0.00575 0.01089 0.00000
|
|
118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 15D-1 0.00000 0.00000 0.00000 0.00000 -0.03413
|
|
120 15D+2 0.00043 -0.00052 -0.00164 0.01726 0.00000
|
|
121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 16F 0 0.00018 -0.00012 0.00247 -0.00087 0.00000
|
|
123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00142
|
|
125 16F+2 0.00005 -0.00004 0.00133 -0.00171 0.00000
|
|
126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 16F-3 0.00000 0.00000 0.00000 0.00000 -0.00096
|
|
129 17F 0 -0.00028 -0.00064 0.00811 -0.00143 0.00000
|
|
130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00358
|
|
132 17F+2 -0.00013 -0.00049 0.00359 -0.00424 0.00000
|
|
133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 17F-3 0.00000 0.00000 0.00000 0.00000 -0.00344
|
|
136 18F 0 -0.00087 -0.00023 0.00895 0.00461 0.00000
|
|
137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 18F-1 0.00000 0.00000 0.00000 0.00000 -0.00563
|
|
139 18F+2 -0.00064 -0.00047 0.00618 0.00869 0.00000
|
|
140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 18F-3 0.00000 0.00000 0.00000 0.00000 -0.00251
|
|
143 19G 0 0.00012 0.00002 0.00061 0.00048 0.00000
|
|
144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00170
|
|
146 19G+2 0.00003 0.00007 -0.00006 0.00061 0.00000
|
|
147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00048
|
|
150 19G+4 0.00001 -0.00002 0.00035 -0.00027 0.00000
|
|
151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 20G 0 -0.00015 -0.00030 0.00134 0.00082 0.00000
|
|
153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00221
|
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155 20G+2 0.00008 -0.00027 -0.00004 0.00038 0.00000
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156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00066
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159 20G+4 0.00001 -0.00002 0.00011 -0.00033 0.00000
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160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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161 3 H 1S 0.00005 0.00007 0.01909 0.03348 0.03558
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|
162 2S 0.00028 -0.00008 0.04599 0.08372 0.09030
|
|
163 3S 0.00620 0.00336 0.01589 0.06118 0.08439
|
|
164 4S 0.00309 0.00164 -0.02520 -0.02153 -0.04036
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165 5S 0.00008 -0.00004 -0.00099 -0.00188 -0.00155
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166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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167 6PY 0.00000 0.00000 -0.00193 -0.00299 -0.00157
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168 6PZ -0.00001 -0.00001 -0.00156 -0.00117 -0.00196
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169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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170 7PY -0.00028 -0.00005 -0.00324 -0.00728 -0.00651
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171 7PZ -0.00009 0.00008 -0.00262 -0.00339 -0.00585
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172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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173 8PY -0.00149 -0.00081 0.00190 -0.00071 0.00183
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174 8PZ -0.00083 -0.00080 -0.00054 0.01147 -0.00053
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175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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176 9PY -0.00026 -0.00002 0.00491 -0.00262 0.00977
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177 9PZ -0.00052 -0.00008 0.00312 0.00516 -0.00985
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178 10D 0 -0.00002 0.00000 0.00005 -0.00018 0.00008
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179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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180 10D-1 0.00005 0.00004 0.00040 0.00054 0.00071
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181 10D+2 -0.00004 -0.00003 -0.00026 -0.00058 -0.00038
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182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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183 11D 0 -0.00003 0.00005 0.00011 -0.00063 0.00036
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184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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185 11D-1 0.00004 0.00003 0.00040 0.00109 0.00144
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186 11D+2 -0.00008 -0.00003 -0.00038 -0.00126 -0.00180
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187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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188 12D 0 0.00001 -0.00001 0.00022 0.00000 0.00381
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189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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190 12D-1 0.00007 -0.00015 -0.00008 0.00176 0.00192
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191 12D+2 0.00010 0.00005 -0.00084 -0.00179 -0.00133
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192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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193 13F 0 0.00004 0.00002 -0.00005 0.00014 0.00012
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194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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195 13F-1 0.00001 -0.00004 0.00003 0.00003 -0.00002
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196 13F+2 0.00005 0.00006 -0.00005 0.00013 0.00035
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197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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199 13F-3 0.00003 0.00003 -0.00004 0.00013 0.00030
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200 14F 0 -0.00006 -0.00004 0.00033 -0.00005 -0.00027
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201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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202 14F-1 -0.00003 0.00006 0.00013 -0.00112 -0.00061
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203 14F+2 -0.00011 -0.00007 0.00052 0.00109 0.00063
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204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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206 14F-3 -0.00007 -0.00005 0.00042 0.00061 0.00062
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|
207 4 H 1S 0.00005 0.00007 0.01909 0.03348 -0.03558
|
|
208 2S 0.00028 -0.00008 0.04599 0.08372 -0.09030
|
|
209 3S 0.00620 0.00336 0.01589 0.06118 -0.08439
|
|
210 4S 0.00309 0.00164 -0.02520 -0.02153 0.04036
|
|
211 5S 0.00008 -0.00004 -0.00099 -0.00188 0.00155
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|
212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
213 6PY 0.00000 0.00000 0.00193 0.00299 -0.00157
|
|
214 6PZ -0.00001 -0.00001 -0.00156 -0.00117 0.00196
|
|
215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
216 7PY 0.00028 0.00005 0.00324 0.00728 -0.00651
|
|
217 7PZ -0.00009 0.00008 -0.00262 -0.00339 0.00585
|
|
218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
219 8PY 0.00149 0.00081 -0.00190 0.00071 0.00183
|
|
220 8PZ -0.00083 -0.00080 -0.00054 0.01147 0.00053
|
|
221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
222 9PY 0.00026 0.00002 -0.00491 0.00262 0.00977
|
|
223 9PZ -0.00052 -0.00008 0.00312 0.00516 0.00985
|
|
224 10D 0 -0.00002 0.00000 0.00005 -0.00018 -0.00008
|
|
225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
226 10D-1 -0.00005 -0.00004 -0.00040 -0.00054 0.00071
|
|
227 10D+2 -0.00004 -0.00003 -0.00026 -0.00058 0.00038
|
|
228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
229 11D 0 -0.00003 0.00005 0.00011 -0.00063 -0.00036
|
|
230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
231 11D-1 -0.00004 -0.00003 -0.00040 -0.00109 0.00144
|
|
232 11D+2 -0.00008 -0.00003 -0.00038 -0.00126 0.00180
|
|
233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
234 12D 0 0.00001 -0.00001 0.00022 0.00000 -0.00381
|
|
235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
236 12D-1 -0.00007 0.00015 0.00008 -0.00176 0.00192
|
|
237 12D+2 0.00010 0.00005 -0.00084 -0.00179 0.00133
|
|
238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
239 13F 0 0.00004 0.00002 -0.00005 0.00014 -0.00012
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|
240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
241 13F-1 -0.00001 0.00004 -0.00003 -0.00003 -0.00002
|
|
242 13F+2 0.00005 0.00006 -0.00005 0.00013 -0.00035
|
|
243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
245 13F-3 -0.00003 -0.00003 0.00004 -0.00013 0.00030
|
|
246 14F 0 -0.00006 -0.00004 0.00033 -0.00005 0.00027
|
|
247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
248 14F-1 0.00003 -0.00006 -0.00013 0.00112 -0.00061
|
|
249 14F+2 -0.00011 -0.00007 0.00052 0.00109 -0.00063
|
|
250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
252 14F-3 0.00007 0.00005 -0.00042 -0.00061 0.00062
|
|
253 5 H 1S 0.00005 -0.00007 0.01909 -0.03348 0.03558
|
|
254 2S 0.00028 0.00008 0.04599 -0.08372 0.09030
|
|
255 3S 0.00620 -0.00336 0.01589 -0.06118 0.08439
|
|
256 4S 0.00309 -0.00164 -0.02520 0.02153 -0.04036
|
|
257 5S 0.00008 0.00004 -0.00099 0.00188 -0.00155
|
|
258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 6PY 0.00000 0.00000 -0.00193 0.00299 -0.00157
|
|
260 6PZ 0.00001 -0.00001 0.00156 -0.00117 0.00196
|
|
261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
262 7PY -0.00028 0.00005 -0.00324 0.00728 -0.00651
|
|
263 7PZ 0.00009 0.00008 0.00262 -0.00339 0.00585
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|
264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
265 8PY -0.00149 0.00081 0.00190 0.00071 0.00183
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|
266 8PZ 0.00083 -0.00080 0.00054 0.01147 0.00053
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|
267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
268 9PY -0.00026 0.00002 0.00491 0.00262 0.00977
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|
269 9PZ 0.00052 -0.00008 -0.00312 0.00516 0.00985
|
|
270 10D 0 -0.00002 0.00000 0.00005 0.00018 0.00008
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|
271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
272 10D-1 -0.00005 0.00004 -0.00040 0.00054 -0.00071
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|
273 10D+2 -0.00004 0.00003 -0.00026 0.00058 -0.00038
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|
274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
275 11D 0 -0.00003 -0.00005 0.00011 0.00063 0.00036
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|
276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
277 11D-1 -0.00004 0.00003 -0.00040 0.00109 -0.00144
|
|
278 11D+2 -0.00008 0.00003 -0.00038 0.00126 -0.00180
|
|
279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
280 12D 0 0.00001 0.00001 0.00022 0.00000 0.00381
|
|
281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
282 12D-1 -0.00007 -0.00015 0.00008 0.00176 -0.00192
|
|
283 12D+2 0.00010 -0.00005 -0.00084 0.00179 -0.00133
|
|
284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
285 13F 0 -0.00004 0.00002 0.00005 0.00014 -0.00012
|
|
286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
287 13F-1 0.00001 0.00004 0.00003 -0.00003 -0.00002
|
|
288 13F+2 -0.00005 0.00006 0.00005 0.00013 -0.00035
|
|
289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
291 13F-3 0.00003 -0.00003 -0.00004 -0.00013 0.00030
|
|
292 14F 0 0.00006 -0.00004 -0.00033 -0.00005 0.00027
|
|
293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
294 14F-1 -0.00003 -0.00006 0.00013 0.00112 -0.00061
|
|
295 14F+2 0.00011 -0.00007 -0.00052 0.00109 -0.00063
|
|
296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
298 14F-3 -0.00007 0.00005 0.00042 -0.00061 0.00062
|
|
299 6 H 1S 0.00005 -0.00007 0.01909 -0.03348 -0.03558
|
|
300 2S 0.00028 0.00008 0.04599 -0.08372 -0.09030
|
|
301 3S 0.00620 -0.00336 0.01589 -0.06118 -0.08439
|
|
302 4S 0.00309 -0.00164 -0.02520 0.02153 0.04036
|
|
303 5S 0.00008 0.00004 -0.00099 0.00188 0.00155
|
|
304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
305 6PY 0.00000 0.00000 0.00193 -0.00299 -0.00157
|
|
306 6PZ 0.00001 -0.00001 0.00156 -0.00117 -0.00196
|
|
307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
308 7PY 0.00028 -0.00005 0.00324 -0.00728 -0.00651
|
|
309 7PZ 0.00009 0.00008 0.00262 -0.00339 -0.00585
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|
310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
311 8PY 0.00149 -0.00081 -0.00190 -0.00071 0.00183
|
|
312 8PZ 0.00083 -0.00080 0.00054 0.01147 -0.00053
|
|
313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
314 9PY 0.00026 -0.00002 -0.00491 -0.00262 0.00977
|
|
315 9PZ 0.00052 -0.00008 -0.00312 0.00516 -0.00985
|
|
316 10D 0 -0.00002 0.00000 0.00005 0.00018 -0.00008
|
|
317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
318 10D-1 0.00005 -0.00004 0.00040 -0.00054 -0.00071
|
|
319 10D+2 -0.00004 0.00003 -0.00026 0.00058 0.00038
|
|
320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
321 11D 0 -0.00003 -0.00005 0.00011 0.00063 -0.00036
|
|
322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
323 11D-1 0.00004 -0.00003 0.00040 -0.00109 -0.00144
|
|
324 11D+2 -0.00008 0.00003 -0.00038 0.00126 0.00180
|
|
325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
326 12D 0 0.00001 0.00001 0.00022 0.00000 -0.00381
|
|
327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
328 12D-1 0.00007 0.00015 -0.00008 -0.00176 -0.00192
|
|
329 12D+2 0.00010 -0.00005 -0.00084 0.00179 0.00133
|
|
330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
331 13F 0 -0.00004 0.00002 0.00005 0.00014 0.00012
|
|
332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
333 13F-1 -0.00001 -0.00004 -0.00003 0.00003 -0.00002
|
|
334 13F+2 -0.00005 0.00006 0.00005 0.00013 0.00035
|
|
335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
337 13F-3 -0.00003 0.00003 0.00004 0.00013 0.00030
|
|
338 14F 0 0.00006 -0.00004 -0.00033 -0.00005 -0.00027
|
|
339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
340 14F-1 0.00003 0.00006 -0.00013 -0.00112 -0.00061
|
|
341 14F+2 0.00011 -0.00007 -0.00052 0.00109 0.00063
|
|
342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
344 14F-3 0.00007 -0.00005 -0.00042 0.00061 0.00062
|
|
6 7 8 9 10
|
|
(AG)--O (B3G)--O (B3U)--O (AG)--V (B1U)--V
|
|
Eigenvalues -- -0.59099 -0.50487 -0.37886 0.02923 0.03617
|
|
1 1 C 1S 0.00648 0.00000 0.00000 -0.00789 -0.00710
|
|
2 2S -0.01071 0.00000 0.00000 0.01186 0.01177
|
|
3 3S -0.01515 0.00000 0.00000 -0.03828 0.01932
|
|
4 4S 0.02351 0.00000 0.00000 0.01836 -0.03550
|
|
5 5S 0.13395 0.00000 0.00000 3.98745 -1.57982
|
|
6 6S 0.00372 0.00000 0.00000 3.21701 -4.23812
|
|
7 7PX 0.00000 0.00000 0.09782 0.00000 0.00000
|
|
8 7PY 0.00000 0.07864 0.00000 0.00000 0.00000
|
|
9 7PZ 0.10876 0.00000 0.00000 0.00928 0.00312
|
|
10 8PX 0.00000 0.00000 0.18982 0.00000 0.00000
|
|
11 8PY 0.00000 0.14851 0.00000 0.00000 0.00000
|
|
12 8PZ 0.20527 0.00000 0.00000 0.01916 -0.00013
|
|
13 9PX 0.00000 0.00000 0.25445 0.00000 0.00000
|
|
14 9PY 0.00000 0.25328 0.00000 0.00000 0.00000
|
|
15 9PZ 0.24315 0.00000 0.00000 0.34755 0.37699
|
|
16 10PX 0.00000 0.00000 0.14902 0.00000 0.00000
|
|
17 10PY 0.00000 0.22246 0.00000 0.00000 0.00000
|
|
18 10PZ 0.12398 0.00000 0.00000 0.76151 4.25454
|
|
19 11PX 0.00000 0.00000 0.01020 0.00000 0.00000
|
|
20 11PY 0.00000 0.00054 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00869 0.00000 0.00000 0.25901 3.69776
|
|
22 12D 0 -0.00558 0.00000 0.00000 0.00086 0.00136
|
|
23 12D+1 0.00000 0.00000 -0.00462 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00804 0.00000 0.00000 0.00000
|
|
25 12D+2 -0.00321 0.00000 0.00000 0.00053 0.00027
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.01516 0.00000 0.00000 -0.00913 -0.02126
|
|
28 13D+1 0.00000 0.00000 -0.01902 0.00000 0.00000
|
|
29 13D-1 0.00000 0.02325 0.00000 0.00000 0.00000
|
|
30 13D+2 -0.00899 0.00000 0.00000 -0.02112 -0.00658
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.02977 0.00000 0.00000 0.07339 -0.15809
|
|
33 14D+1 0.00000 0.00000 -0.02242 0.00000 0.00000
|
|
34 14D-1 0.00000 0.08012 0.00000 0.00000 0.00000
|
|
35 14D+2 -0.02486 0.00000 0.00000 -0.28476 -0.07204
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 -0.03050 0.00000 0.00000 -0.12365 -0.91466
|
|
38 15D+1 0.00000 0.00000 -0.00385 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00095 0.00000 0.00000 0.00000
|
|
40 15D+2 -0.01290 0.00000 0.00000 -0.34871 -0.78785
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00134 0.00000 0.00000 -0.00046 0.00049
|
|
43 16F+1 0.00000 0.00000 0.00240 0.00000 0.00000
|
|
44 16F-1 0.00000 -0.00032 0.00000 0.00000 0.00000
|
|
45 16F+2 -0.00110 0.00000 0.00000 -0.00119 -0.00028
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 -0.00026 0.00000 0.00000
|
|
48 16F-3 0.00000 -0.00114 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00612 0.00000 0.00000 -0.01592 0.00975
|
|
50 17F+1 0.00000 0.00000 0.00697 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00389 0.00000 0.00000 0.00000
|
|
52 17F+2 -0.00410 0.00000 0.00000 -0.02282 -0.01795
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 -0.00084 0.00000 0.00000
|
|
55 17F-3 0.00000 -0.00553 0.00000 0.00000 0.00000
|
|
56 18F 0 -0.00196 0.00000 0.00000 -0.11098 -0.16940
|
|
57 18F+1 0.00000 0.00000 0.00256 0.00000 0.00000
|
|
58 18F-1 0.00000 -0.00263 0.00000 0.00000 0.00000
|
|
59 18F+2 -0.00838 0.00000 0.00000 -0.08655 -0.24625
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 -0.00063 0.00000 0.00000
|
|
62 18F-3 0.00000 -0.01204 0.00000 0.00000 0.00000
|
|
63 19G 0 -0.00224 0.00000 0.00000 -0.00111 -0.00300
|
|
64 19G+1 0.00000 0.00000 -0.00136 0.00000 0.00000
|
|
65 19G-1 0.00000 -0.00161 0.00000 0.00000 0.00000
|
|
66 19G+2 -0.00089 0.00000 0.00000 -0.00095 -0.00191
|
|
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330 12D-2 0.00000 0.00000 0.00076 0.00000 0.00000
|
|
331 13F 0 -0.00009 -0.00021 0.00000 0.00051 -0.00025
|
|
332 13F+1 0.00000 0.00000 0.00008 0.00000 0.00000
|
|
333 13F-1 0.00019 0.00006 0.00000 -0.00030 -0.00059
|
|
334 13F+2 -0.00025 -0.00038 0.00000 0.00086 0.00007
|
|
335 13F-2 0.00000 0.00000 0.00027 0.00000 0.00000
|
|
336 13F+3 0.00000 0.00000 -0.00033 0.00000 0.00000
|
|
337 13F-3 -0.00026 -0.00030 0.00000 0.00056 -0.00020
|
|
338 14F 0 0.00045 -0.00053 0.00000 -0.00583 -0.00168
|
|
339 14F+1 0.00000 0.00000 0.00057 0.00000 0.00000
|
|
340 14F-1 -0.00004 0.00076 0.00000 -0.00203 0.00014
|
|
341 14F+2 -0.00055 -0.00091 0.00000 -0.00595 -0.00111
|
|
342 14F-2 0.00000 0.00000 0.00038 0.00000 0.00000
|
|
343 14F+3 0.00000 0.00000 -0.00023 0.00000 0.00000
|
|
344 14F-3 -0.00014 -0.00079 0.00000 -0.00379 0.00012
|
|
11 12 13 14 15
|
|
(B2U)--V (B3G)--V (B3U)--V (B2G)--V (AG)--V
|
|
Eigenvalues -- 0.03833 0.05293 0.08114 0.08252 0.08952
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00317
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00564
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.00178
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.13968
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 2.77650
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 1.47137
|
|
7 7PX 0.00000 0.00000 -0.01973 0.02800 0.00000
|
|
8 7PY -0.00980 -0.00554 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00286
|
|
10 8PX 0.00000 0.00000 -0.04488 0.03910 0.00000
|
|
11 8PY -0.01493 0.00045 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.06339
|
|
13 9PX 0.00000 0.00000 0.08081 0.42387 0.00000
|
|
14 9PY -0.37643 -0.17425 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.16342
|
|
16 10PX 0.00000 0.00000 0.46618 1.82867 0.00000
|
|
17 10PY -2.30069 1.01147 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 1.81725
|
|
19 11PX 0.00000 0.00000 0.83817 3.25378 0.00000
|
|
20 11PY -1.56260 -9.13670 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 3.42345
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00029
|
|
23 12D+1 0.00000 0.00000 0.00005 0.00256 0.00000
|
|
24 12D-1 0.00065 -0.00054 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00086
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.02571
|
|
28 13D+1 0.00000 0.00000 0.01087 -0.00018 0.00000
|
|
29 13D-1 -0.00970 0.00675 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00531
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 -0.12088
|
|
33 14D+1 0.00000 0.00000 0.11487 -0.26718 0.00000
|
|
34 14D-1 -0.31622 0.33280 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 -0.06052
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 -1.40808
|
|
38 15D+1 0.00000 0.00000 0.29471 -0.80862 0.00000
|
|
39 15D-1 -0.51782 3.39887 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 -0.38618
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00020
|
|
43 16F+1 0.00000 0.00000 0.00021 -0.00062 0.00000
|
|
44 16F-1 -0.00075 0.00071 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 -0.00008
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 -0.00143 0.00011 0.00000
|
|
48 16F-3 0.00117 -0.00046 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 -0.00505
|
|
50 17F+1 0.00000 0.00000 -0.00157 0.02552 0.00000
|
|
51 17F-1 0.00515 -0.02928 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 -0.02684
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00389 -0.02768 0.00000
|
|
55 17F-3 0.00729 0.01315 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 -0.00468
|
|
57 18F+1 0.00000 0.00000 0.07891 0.05314 0.00000
|
|
58 18F-1 -0.18180 -0.05658 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 -0.10158
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00934 -0.07361 0.00000
|
|
62 18F-3 0.03574 -0.01500 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 -0.00267
|
|
64 19G+1 0.00000 0.00000 -0.00140 0.00011 0.00000
|
|
65 19G-1 0.00159 0.00240 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 -0.00315
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 -0.00009 -0.00339 0.00000
|
|
69 19G-3 0.00107 0.00067 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00163
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 -0.02992
|
|
73 20G+1 0.00000 0.00000 0.01028 -0.02216 0.00000
|
|
74 20G-1 -0.00361 0.01442 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 -0.01691
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 -0.00037 -0.00234 0.00000
|
|
78 20G-3 -0.00005 0.01195 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 -0.01019
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00317
|
|
82 2S 0.00000 0.00000 0.00000 0.00000 0.00564
|
|
83 3S 0.00000 0.00000 0.00000 0.00000 -0.00178
|
|
84 4S 0.00000 0.00000 0.00000 0.00000 0.13968
|
|
85 5S 0.00000 0.00000 0.00000 0.00000 2.77650
|
|
86 6S 0.00000 0.00000 0.00000 0.00000 1.47137
|
|
87 7PX 0.00000 0.00000 -0.01973 -0.02800 0.00000
|
|
88 7PY -0.00980 0.00554 0.00000 0.00000 0.00000
|
|
89 7PZ 0.00000 0.00000 0.00000 0.00000 0.00286
|
|
90 8PX 0.00000 0.00000 -0.04488 -0.03910 0.00000
|
|
91 8PY -0.01493 -0.00045 0.00000 0.00000 0.00000
|
|
92 8PZ 0.00000 0.00000 0.00000 0.00000 0.06339
|
|
93 9PX 0.00000 0.00000 0.08081 -0.42387 0.00000
|
|
94 9PY -0.37643 0.17425 0.00000 0.00000 0.00000
|
|
95 9PZ 0.00000 0.00000 0.00000 0.00000 -0.16342
|
|
96 10PX 0.00000 0.00000 0.46618 -1.82867 0.00000
|
|
97 10PY -2.30069 -1.01147 0.00000 0.00000 0.00000
|
|
98 10PZ 0.00000 0.00000 0.00000 0.00000 -1.81725
|
|
99 11PX 0.00000 0.00000 0.83817 -3.25378 0.00000
|
|
100 11PY -1.56260 9.13670 0.00000 0.00000 0.00000
|
|
101 11PZ 0.00000 0.00000 0.00000 0.00000 -3.42345
|
|
102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00029
|
|
103 12D+1 0.00000 0.00000 -0.00005 0.00256 0.00000
|
|
104 12D-1 -0.00065 -0.00054 0.00000 0.00000 0.00000
|
|
105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00086
|
|
106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 13D 0 0.00000 0.00000 0.00000 0.00000 0.02571
|
|
108 13D+1 0.00000 0.00000 -0.01087 -0.00018 0.00000
|
|
109 13D-1 0.00970 0.00675 0.00000 0.00000 0.00000
|
|
110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00531
|
|
111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 14D 0 0.00000 0.00000 0.00000 0.00000 -0.12088
|
|
113 14D+1 0.00000 0.00000 -0.11487 -0.26718 0.00000
|
|
114 14D-1 0.31622 0.33280 0.00000 0.00000 0.00000
|
|
115 14D+2 0.00000 0.00000 0.00000 0.00000 -0.06052
|
|
116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 15D 0 0.00000 0.00000 0.00000 0.00000 -1.40808
|
|
118 15D+1 0.00000 0.00000 -0.29471 -0.80862 0.00000
|
|
119 15D-1 0.51782 3.39887 0.00000 0.00000 0.00000
|
|
120 15D+2 0.00000 0.00000 0.00000 0.00000 -0.38618
|
|
121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 16F 0 0.00000 0.00000 0.00000 0.00000 -0.00020
|
|
123 16F+1 0.00000 0.00000 0.00021 0.00062 0.00000
|
|
124 16F-1 -0.00075 -0.00071 0.00000 0.00000 0.00000
|
|
125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00008
|
|
126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 16F+3 0.00000 0.00000 -0.00143 -0.00011 0.00000
|
|
128 16F-3 0.00117 0.00046 0.00000 0.00000 0.00000
|
|
129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00505
|
|
130 17F+1 0.00000 0.00000 -0.00157 -0.02552 0.00000
|
|
131 17F-1 0.00515 0.02928 0.00000 0.00000 0.00000
|
|
132 17F+2 0.00000 0.00000 0.00000 0.00000 0.02684
|
|
133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 17F+3 0.00000 0.00000 0.00389 0.02768 0.00000
|
|
135 17F-3 0.00729 -0.01315 0.00000 0.00000 0.00000
|
|
136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00468
|
|
137 18F+1 0.00000 0.00000 0.07891 -0.05314 0.00000
|
|
138 18F-1 -0.18180 0.05658 0.00000 0.00000 0.00000
|
|
139 18F+2 0.00000 0.00000 0.00000 0.00000 0.10158
|
|
140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 18F+3 0.00000 0.00000 0.00934 0.07361 0.00000
|
|
142 18F-3 0.03574 0.01500 0.00000 0.00000 0.00000
|
|
143 19G 0 0.00000 0.00000 0.00000 0.00000 -0.00267
|
|
144 19G+1 0.00000 0.00000 0.00140 0.00011 0.00000
|
|
145 19G-1 -0.00159 0.00240 0.00000 0.00000 0.00000
|
|
146 19G+2 0.00000 0.00000 0.00000 0.00000 -0.00315
|
|
147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 19G+3 0.00000 0.00000 0.00009 -0.00339 0.00000
|
|
149 19G-3 -0.00107 0.00067 0.00000 0.00000 0.00000
|
|
150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00163
|
|
151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 20G 0 0.00000 0.00000 0.00000 0.00000 -0.02992
|
|
153 20G+1 0.00000 0.00000 -0.01028 -0.02216 0.00000
|
|
154 20G-1 0.00361 0.01442 0.00000 0.00000 0.00000
|
|
155 20G+2 0.00000 0.00000 0.00000 0.00000 -0.01691
|
|
156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 20G+3 0.00000 0.00000 0.00037 -0.00234 0.00000
|
|
158 20G-3 0.00005 0.01195 0.00000 0.00000 0.00000
|
|
159 20G+4 0.00000 0.00000 0.00000 0.00000 -0.01019
|
|
160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 3 H 1S -0.00146 -0.00190 0.00000 0.00000 0.00021
|
|
162 2S -0.00645 0.01537 0.00000 0.00000 -0.04066
|
|
163 3S 0.68259 -0.13483 0.00000 0.00000 -0.33664
|
|
164 4S 3.21604 -7.38928 0.00000 0.00000 -1.04599
|
|
165 5S 3.46422 10.47356 0.00000 0.00000 -0.48112
|
|
166 6PX 0.00000 0.00000 0.00003 0.00141 0.00000
|
|
167 6PY 0.00077 0.00130 0.00000 0.00000 -0.00058
|
|
168 6PZ 0.00099 0.00080 0.00000 0.00000 0.00026
|
|
169 7PX 0.00000 0.00000 0.00096 -0.00017 0.00000
|
|
170 7PY -0.00534 -0.01241 0.00000 0.00000 0.01778
|
|
171 7PZ -0.00599 -0.00722 0.00000 0.00000 0.00522
|
|
172 8PX 0.00000 0.00000 -0.05369 -0.07983 0.00000
|
|
173 8PY -0.19020 0.09010 0.00000 0.00000 0.04312
|
|
174 8PZ -0.05596 0.01940 0.00000 0.00000 -0.08062
|
|
175 9PX 0.00000 0.00000 -0.50321 -0.15137 0.00000
|
|
176 9PY -0.52071 1.42414 0.00000 0.00000 -0.24663
|
|
177 9PZ -0.29467 0.09953 0.00000 0.00000 0.14490
|
|
178 10D 0 -0.00031 -0.00015 0.00000 0.00000 -0.00025
|
|
179 10D+1 0.00000 0.00000 -0.00028 -0.00071 0.00000
|
|
180 10D-1 -0.00015 0.00030 0.00000 0.00000 -0.00059
|
|
181 10D+2 0.00014 -0.00053 0.00000 0.00000 0.00088
|
|
182 10D-2 0.00000 0.00000 -0.00030 -0.00079 0.00000
|
|
183 11D 0 0.00301 0.00115 0.00000 0.00000 0.01575
|
|
184 11D+1 0.00000 0.00000 0.00253 0.01162 0.00000
|
|
185 11D-1 0.00836 -0.00051 0.00000 0.00000 0.00607
|
|
186 11D+2 -0.00488 0.00293 0.00000 0.00000 -0.00100
|
|
187 11D-2 0.00000 0.00000 0.00500 0.01222 0.00000
|
|
188 12D 0 0.02547 0.06097 0.00000 0.00000 0.09235
|
|
189 12D+1 0.00000 0.00000 -0.01999 0.10194 0.00000
|
|
190 12D-1 0.00850 -0.00301 0.00000 0.00000 0.03241
|
|
191 12D+2 0.02631 0.00460 0.00000 0.00000 -0.04742
|
|
192 12D-2 0.00000 0.00000 0.12071 0.00842 0.00000
|
|
193 13F 0 0.00030 0.00011 0.00000 0.00000 -0.00012
|
|
194 13F+1 0.00000 0.00000 -0.00036 0.00050 0.00000
|
|
195 13F-1 -0.00045 0.00008 0.00000 0.00000 -0.00192
|
|
196 13F+2 0.00014 -0.00032 0.00000 0.00000 0.00064
|
|
197 13F-2 0.00000 0.00000 -0.00005 -0.00100 0.00000
|
|
198 13F+3 0.00000 0.00000 -0.00035 0.00104 0.00000
|
|
199 13F-3 0.00049 -0.00037 0.00000 0.00000 0.00042
|
|
200 14F 0 -0.00365 -0.00487 0.00000 0.00000 -0.01166
|
|
201 14F+1 0.00000 0.00000 0.00570 -0.01349 0.00000
|
|
202 14F-1 -0.00584 -0.00347 0.00000 0.00000 -0.00781
|
|
203 14F+2 0.00199 -0.00058 0.00000 0.00000 0.00409
|
|
204 14F-2 0.00000 0.00000 -0.00363 -0.01636 0.00000
|
|
205 14F+3 0.00000 0.00000 0.01965 -0.00168 0.00000
|
|
206 14F-3 -0.01115 0.00339 0.00000 0.00000 0.00956
|
|
207 4 H 1S 0.00146 0.00190 0.00000 0.00000 0.00021
|
|
208 2S 0.00645 -0.01537 0.00000 0.00000 -0.04066
|
|
209 3S -0.68259 0.13483 0.00000 0.00000 -0.33664
|
|
210 4S -3.21604 7.38928 0.00000 0.00000 -1.04599
|
|
211 5S -3.46422 -10.47356 0.00000 0.00000 -0.48112
|
|
212 6PX 0.00000 0.00000 0.00003 0.00141 0.00000
|
|
213 6PY 0.00077 0.00130 0.00000 0.00000 0.00058
|
|
214 6PZ -0.00099 -0.00080 0.00000 0.00000 0.00026
|
|
215 7PX 0.00000 0.00000 0.00096 -0.00017 0.00000
|
|
216 7PY -0.00534 -0.01241 0.00000 0.00000 -0.01778
|
|
217 7PZ 0.00599 0.00722 0.00000 0.00000 0.00522
|
|
218 8PX 0.00000 0.00000 -0.05369 -0.07983 0.00000
|
|
219 8PY -0.19020 0.09010 0.00000 0.00000 -0.04312
|
|
220 8PZ 0.05596 -0.01940 0.00000 0.00000 -0.08062
|
|
221 9PX 0.00000 0.00000 -0.50321 -0.15137 0.00000
|
|
222 9PY -0.52071 1.42414 0.00000 0.00000 0.24663
|
|
223 9PZ 0.29467 -0.09953 0.00000 0.00000 0.14490
|
|
224 10D 0 0.00031 0.00015 0.00000 0.00000 -0.00025
|
|
225 10D+1 0.00000 0.00000 -0.00028 -0.00071 0.00000
|
|
226 10D-1 -0.00015 0.00030 0.00000 0.00000 0.00059
|
|
227 10D+2 -0.00014 0.00053 0.00000 0.00000 0.00088
|
|
228 10D-2 0.00000 0.00000 0.00030 0.00079 0.00000
|
|
229 11D 0 -0.00301 -0.00115 0.00000 0.00000 0.01575
|
|
230 11D+1 0.00000 0.00000 0.00253 0.01162 0.00000
|
|
231 11D-1 0.00836 -0.00051 0.00000 0.00000 -0.00607
|
|
232 11D+2 0.00488 -0.00293 0.00000 0.00000 -0.00100
|
|
233 11D-2 0.00000 0.00000 -0.00500 -0.01222 0.00000
|
|
234 12D 0 -0.02547 -0.06097 0.00000 0.00000 0.09235
|
|
235 12D+1 0.00000 0.00000 -0.01999 0.10194 0.00000
|
|
236 12D-1 0.00850 -0.00301 0.00000 0.00000 -0.03241
|
|
237 12D+2 -0.02631 -0.00460 0.00000 0.00000 -0.04742
|
|
238 12D-2 0.00000 0.00000 -0.12071 -0.00842 0.00000
|
|
239 13F 0 -0.00030 -0.00011 0.00000 0.00000 -0.00012
|
|
240 13F+1 0.00000 0.00000 -0.00036 0.00050 0.00000
|
|
241 13F-1 -0.00045 0.00008 0.00000 0.00000 0.00192
|
|
242 13F+2 -0.00014 0.00032 0.00000 0.00000 0.00064
|
|
243 13F-2 0.00000 0.00000 0.00005 0.00100 0.00000
|
|
244 13F+3 0.00000 0.00000 -0.00035 0.00104 0.00000
|
|
245 13F-3 0.00049 -0.00037 0.00000 0.00000 -0.00042
|
|
246 14F 0 0.00365 0.00487 0.00000 0.00000 -0.01166
|
|
247 14F+1 0.00000 0.00000 0.00570 -0.01349 0.00000
|
|
248 14F-1 -0.00584 -0.00347 0.00000 0.00000 0.00781
|
|
249 14F+2 -0.00199 0.00058 0.00000 0.00000 0.00409
|
|
250 14F-2 0.00000 0.00000 0.00363 0.01636 0.00000
|
|
251 14F+3 0.00000 0.00000 0.01965 -0.00168 0.00000
|
|
252 14F-3 -0.01115 0.00339 0.00000 0.00000 -0.00956
|
|
253 5 H 1S -0.00146 0.00190 0.00000 0.00000 0.00021
|
|
254 2S -0.00645 -0.01537 0.00000 0.00000 -0.04066
|
|
255 3S 0.68259 0.13483 0.00000 0.00000 -0.33664
|
|
256 4S 3.21604 7.38928 0.00000 0.00000 -1.04599
|
|
257 5S 3.46422 -10.47356 0.00000 0.00000 -0.48112
|
|
258 6PX 0.00000 0.00000 0.00003 -0.00141 0.00000
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|
259 6PY 0.00077 -0.00130 0.00000 0.00000 -0.00058
|
|
260 6PZ -0.00099 0.00080 0.00000 0.00000 -0.00026
|
|
261 7PX 0.00000 0.00000 0.00096 0.00017 0.00000
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|
262 7PY -0.00534 0.01241 0.00000 0.00000 0.01778
|
|
263 7PZ 0.00599 -0.00722 0.00000 0.00000 -0.00522
|
|
264 8PX 0.00000 0.00000 -0.05369 0.07983 0.00000
|
|
265 8PY -0.19020 -0.09010 0.00000 0.00000 0.04312
|
|
266 8PZ 0.05596 0.01940 0.00000 0.00000 0.08062
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|
267 9PX 0.00000 0.00000 -0.50321 0.15137 0.00000
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|
268 9PY -0.52071 -1.42414 0.00000 0.00000 -0.24663
|
|
269 9PZ 0.29467 0.09953 0.00000 0.00000 -0.14490
|
|
270 10D 0 -0.00031 0.00015 0.00000 0.00000 -0.00025
|
|
271 10D+1 0.00000 0.00000 0.00028 -0.00071 0.00000
|
|
272 10D-1 0.00015 0.00030 0.00000 0.00000 0.00059
|
|
273 10D+2 0.00014 0.00053 0.00000 0.00000 0.00088
|
|
274 10D-2 0.00000 0.00000 -0.00030 0.00079 0.00000
|
|
275 11D 0 0.00301 -0.00115 0.00000 0.00000 0.01575
|
|
276 11D+1 0.00000 0.00000 -0.00253 0.01162 0.00000
|
|
277 11D-1 -0.00836 -0.00051 0.00000 0.00000 -0.00607
|
|
278 11D+2 -0.00488 -0.00293 0.00000 0.00000 -0.00100
|
|
279 11D-2 0.00000 0.00000 0.00500 -0.01222 0.00000
|
|
280 12D 0 0.02547 -0.06097 0.00000 0.00000 0.09235
|
|
281 12D+1 0.00000 0.00000 0.01999 0.10194 0.00000
|
|
282 12D-1 -0.00850 -0.00301 0.00000 0.00000 -0.03241
|
|
283 12D+2 0.02631 -0.00460 0.00000 0.00000 -0.04742
|
|
284 12D-2 0.00000 0.00000 0.12071 -0.00842 0.00000
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|
285 13F 0 -0.00030 0.00011 0.00000 0.00000 0.00012
|
|
286 13F+1 0.00000 0.00000 -0.00036 -0.00050 0.00000
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|
287 13F-1 -0.00045 -0.00008 0.00000 0.00000 -0.00192
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|
288 13F+2 -0.00014 -0.00032 0.00000 0.00000 -0.00064
|
|
289 13F-2 0.00000 0.00000 0.00005 -0.00100 0.00000
|
|
290 13F+3 0.00000 0.00000 -0.00035 -0.00104 0.00000
|
|
291 13F-3 0.00049 0.00037 0.00000 0.00000 0.00042
|
|
292 14F 0 0.00365 -0.00487 0.00000 0.00000 0.01166
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|
293 14F+1 0.00000 0.00000 0.00570 0.01349 0.00000
|
|
294 14F-1 -0.00584 0.00347 0.00000 0.00000 -0.00781
|
|
295 14F+2 -0.00199 -0.00058 0.00000 0.00000 -0.00409
|
|
296 14F-2 0.00000 0.00000 0.00363 -0.01636 0.00000
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|
297 14F+3 0.00000 0.00000 0.01965 0.00168 0.00000
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|
298 14F-3 -0.01115 -0.00339 0.00000 0.00000 0.00956
|
|
299 6 H 1S 0.00146 -0.00190 0.00000 0.00000 0.00021
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|
300 2S 0.00645 0.01537 0.00000 0.00000 -0.04066
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301 3S -0.68259 -0.13483 0.00000 0.00000 -0.33664
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|
302 4S -3.21604 -7.38928 0.00000 0.00000 -1.04599
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303 5S -3.46422 10.47356 0.00000 0.00000 -0.48112
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|
304 6PX 0.00000 0.00000 0.00003 -0.00141 0.00000
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|
305 6PY 0.00077 -0.00130 0.00000 0.00000 0.00058
|
|
306 6PZ 0.00099 -0.00080 0.00000 0.00000 -0.00026
|
|
307 7PX 0.00000 0.00000 0.00096 0.00017 0.00000
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|
308 7PY -0.00534 0.01241 0.00000 0.00000 -0.01778
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|
309 7PZ -0.00599 0.00722 0.00000 0.00000 -0.00522
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|
310 8PX 0.00000 0.00000 -0.05369 0.07983 0.00000
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|
311 8PY -0.19020 -0.09010 0.00000 0.00000 -0.04312
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|
312 8PZ -0.05596 -0.01940 0.00000 0.00000 0.08062
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|
313 9PX 0.00000 0.00000 -0.50321 0.15137 0.00000
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|
314 9PY -0.52071 -1.42414 0.00000 0.00000 0.24663
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|
315 9PZ -0.29467 -0.09953 0.00000 0.00000 -0.14490
|
|
316 10D 0 0.00031 -0.00015 0.00000 0.00000 -0.00025
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317 10D+1 0.00000 0.00000 0.00028 -0.00071 0.00000
|
|
318 10D-1 0.00015 0.00030 0.00000 0.00000 -0.00059
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|
319 10D+2 -0.00014 -0.00053 0.00000 0.00000 0.00088
|
|
320 10D-2 0.00000 0.00000 0.00030 -0.00079 0.00000
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|
321 11D 0 -0.00301 0.00115 0.00000 0.00000 0.01575
|
|
322 11D+1 0.00000 0.00000 -0.00253 0.01162 0.00000
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|
323 11D-1 -0.00836 -0.00051 0.00000 0.00000 0.00607
|
|
324 11D+2 0.00488 0.00293 0.00000 0.00000 -0.00100
|
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325 11D-2 0.00000 0.00000 -0.00500 0.01222 0.00000
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326 12D 0 -0.02547 0.06097 0.00000 0.00000 0.09235
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327 12D+1 0.00000 0.00000 0.01999 0.10194 0.00000
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328 12D-1 -0.00850 -0.00301 0.00000 0.00000 0.03241
|
|
329 12D+2 -0.02631 0.00460 0.00000 0.00000 -0.04742
|
|
330 12D-2 0.00000 0.00000 -0.12071 0.00842 0.00000
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|
331 13F 0 0.00030 -0.00011 0.00000 0.00000 0.00012
|
|
332 13F+1 0.00000 0.00000 -0.00036 -0.00050 0.00000
|
|
333 13F-1 -0.00045 -0.00008 0.00000 0.00000 0.00192
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|
334 13F+2 0.00014 0.00032 0.00000 0.00000 -0.00064
|
|
335 13F-2 0.00000 0.00000 -0.00005 0.00100 0.00000
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336 13F+3 0.00000 0.00000 -0.00035 -0.00104 0.00000
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337 13F-3 0.00049 0.00037 0.00000 0.00000 -0.00042
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|
338 14F 0 -0.00365 0.00487 0.00000 0.00000 0.01166
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|
339 14F+1 0.00000 0.00000 0.00570 0.01349 0.00000
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|
340 14F-1 -0.00584 0.00347 0.00000 0.00000 0.00781
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|
341 14F+2 0.00199 0.00058 0.00000 0.00000 -0.00409
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|
342 14F-2 0.00000 0.00000 -0.00363 0.01636 0.00000
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|
343 14F+3 0.00000 0.00000 0.01965 0.00168 0.00000
|
|
344 14F-3 -0.01115 -0.00339 0.00000 0.00000 -0.00956
|
|
16 17 18 19 20
|
|
(B1U)--V (AG)--V (B2U)--V (B3G)--V (B2G)--V
|
|
Eigenvalues -- 0.10545 0.13015 0.13064 0.14574 0.15599
|
|
1 1 C 1S -0.01208 0.01786 0.00000 0.00000 0.00000
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|
2 2S 0.01837 -0.03483 0.00000 0.00000 0.00000
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3 3S -0.09772 -0.18142 0.00000 0.00000 0.00000
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4 4S 0.82794 -0.22496 0.00000 0.00000 0.00000
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|
5 5S 11.75417 11.18277 0.00000 0.00000 0.00000
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6 6S 41.31843 7.55666 0.00000 0.00000 0.00000
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7 7PX 0.00000 0.00000 0.00000 0.00000 -0.07290
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8 7PY 0.00000 0.00000 0.02413 -0.01774 0.00000
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9 7PZ 0.00586 -0.01923 0.00000 0.00000 0.00000
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10 8PX 0.00000 0.00000 0.00000 0.00000 -0.16579
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11 8PY 0.00000 0.00000 0.06841 -0.05038 0.00000
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|
12 8PZ 0.01845 -0.04118 0.00000 0.00000 0.00000
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13 9PX 0.00000 0.00000 0.00000 0.00000 0.34722
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14 9PY 0.00000 0.00000 -0.60364 0.01834 0.00000
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15 9PZ -1.14216 0.86991 0.00000 0.00000 0.00000
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|
16 10PX 0.00000 0.00000 0.00000 0.00000 2.54210
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|
17 10PY 0.00000 0.00000 -5.30864 -5.18282 0.00000
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|
18 10PZ -4.88170 2.20137 0.00000 0.00000 0.00000
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|
19 11PX 0.00000 0.00000 0.00000 0.00000 2.89554
|
|
20 11PY 0.00000 0.00000 -3.40940 18.32535 0.00000
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|
21 11PZ -14.41653 0.83826 0.00000 0.00000 0.00000
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|
22 12D 0 -0.00502 0.00120 0.00000 0.00000 0.00000
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23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00300
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|
24 12D-1 0.00000 0.00000 0.00025 -0.00116 0.00000
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|
25 12D+2 0.00039 0.00283 0.00000 0.00000 0.00000
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|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 13D 0 0.05843 -0.02713 0.00000 0.00000 0.00000
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|
28 13D+1 0.00000 0.00000 0.00000 0.00000 -0.02853
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|
29 13D-1 0.00000 0.00000 -0.01620 -0.01792 0.00000
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30 13D+2 -0.01828 -0.05108 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 14D 0 0.58718 0.20029 0.00000 0.00000 0.00000
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33 14D+1 0.00000 0.00000 0.00000 0.00000 -0.47375
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34 14D-1 0.00000 0.00000 -0.76587 -0.65337 0.00000
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35 14D+2 -0.17177 -0.78316 0.00000 0.00000 0.00000
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|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 15D 0 0.87004 -0.46904 0.00000 0.00000 0.00000
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|
38 15D+1 0.00000 0.00000 0.00000 0.00000 -1.30626
|
|
39 15D-1 0.00000 0.00000 -1.83717 -7.90290 0.00000
|
|
40 15D+2 -0.74991 -1.00154 0.00000 0.00000 0.00000
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|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
42 16F 0 -0.00207 -0.00057 0.00000 0.00000 0.00000
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|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00018
|
|
44 16F-1 0.00000 0.00000 -0.00053 -0.00102 0.00000
|
|
45 16F+2 -0.00190 -0.00250 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00068
|
|
48 16F-3 0.00000 0.00000 0.00212 0.00160 0.00000
|
|
49 17F 0 -0.07238 -0.04597 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.04864
|
|
51 17F-1 0.00000 0.00000 0.00394 0.04508 0.00000
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|
52 17F+2 -0.00818 -0.06580 0.00000 0.00000 0.00000
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|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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54 17F+3 0.00000 0.00000 0.00000 0.00000 -0.03845
|
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55 17F-3 0.00000 0.00000 0.00794 -0.02001 0.00000
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56 18F 0 -0.13809 -0.33026 0.00000 0.00000 0.00000
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57 18F+1 0.00000 0.00000 0.00000 0.00000 0.10775
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58 18F-1 0.00000 0.00000 -0.39222 0.05661 0.00000
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59 18F+2 -0.13597 -0.26600 0.00000 0.00000 0.00000
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60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 18F+3 0.00000 0.00000 0.00000 0.00000 -0.09396
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62 18F-3 0.00000 0.00000 0.07237 0.07822 0.00000
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|
63 19G 0 0.00372 -0.00256 0.00000 0.00000 0.00000
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64 19G+1 0.00000 0.00000 0.00000 0.00000 -0.00041
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65 19G-1 0.00000 0.00000 0.00179 -0.00352 0.00000
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66 19G+2 0.00201 -0.00260 0.00000 0.00000 0.00000
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 -0.00481
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69 19G-3 0.00000 0.00000 0.00209 -0.00035 0.00000
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70 19G+4 0.00165 0.00302 0.00000 0.00000 0.00000
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|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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72 20G 0 0.03248 0.00247 0.00000 0.00000 0.00000
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73 20G+1 0.00000 0.00000 0.00000 0.00000 -0.03358
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74 20G-1 0.00000 0.00000 -0.01351 -0.01530 0.00000
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75 20G+2 0.01843 -0.01447 0.00000 0.00000 0.00000
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|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 -0.00551
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|
78 20G-3 0.00000 0.00000 -0.00002 -0.02121 0.00000
|
|
79 20G+4 0.00607 0.00474 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
81 2 C 1S 0.01208 0.01786 0.00000 0.00000 0.00000
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|
82 2S -0.01837 -0.03483 0.00000 0.00000 0.00000
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|
83 3S 0.09772 -0.18142 0.00000 0.00000 0.00000
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|
84 4S -0.82794 -0.22496 0.00000 0.00000 0.00000
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|
85 5S -11.75417 11.18277 0.00000 0.00000 0.00000
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|
86 6S -41.31843 7.55666 0.00000 0.00000 0.00000
|
|
87 7PX 0.00000 0.00000 0.00000 0.00000 0.07290
|
|
88 7PY 0.00000 0.00000 0.02413 0.01774 0.00000
|
|
89 7PZ 0.00586 0.01923 0.00000 0.00000 0.00000
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|
90 8PX 0.00000 0.00000 0.00000 0.00000 0.16579
|
|
91 8PY 0.00000 0.00000 0.06841 0.05038 0.00000
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|
92 8PZ 0.01845 0.04118 0.00000 0.00000 0.00000
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|
93 9PX 0.00000 0.00000 0.00000 0.00000 -0.34722
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|
94 9PY 0.00000 0.00000 -0.60364 -0.01834 0.00000
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|
95 9PZ -1.14216 -0.86991 0.00000 0.00000 0.00000
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|
96 10PX 0.00000 0.00000 0.00000 0.00000 -2.54210
|
|
97 10PY 0.00000 0.00000 -5.30864 5.18282 0.00000
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|
98 10PZ -4.88170 -2.20137 0.00000 0.00000 0.00000
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99 11PX 0.00000 0.00000 0.00000 0.00000 -2.89554
|
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100 11PY 0.00000 0.00000 -3.40940 -18.32535 0.00000
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|
101 11PZ -14.41653 -0.83826 0.00000 0.00000 0.00000
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102 12D 0 0.00502 0.00120 0.00000 0.00000 0.00000
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103 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00300
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104 12D-1 0.00000 0.00000 -0.00025 -0.00116 0.00000
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105 12D+2 -0.00039 0.00283 0.00000 0.00000 0.00000
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106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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107 13D 0 -0.05843 -0.02713 0.00000 0.00000 0.00000
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108 13D+1 0.00000 0.00000 0.00000 0.00000 -0.02853
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109 13D-1 0.00000 0.00000 0.01620 -0.01792 0.00000
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110 13D+2 0.01828 -0.05108 0.00000 0.00000 0.00000
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|
111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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112 14D 0 -0.58718 0.20029 0.00000 0.00000 0.00000
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|
113 14D+1 0.00000 0.00000 0.00000 0.00000 -0.47375
|
|
114 14D-1 0.00000 0.00000 0.76587 -0.65337 0.00000
|
|
115 14D+2 0.17177 -0.78316 0.00000 0.00000 0.00000
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|
116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
117 15D 0 -0.87004 -0.46904 0.00000 0.00000 0.00000
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|
118 15D+1 0.00000 0.00000 0.00000 0.00000 -1.30626
|
|
119 15D-1 0.00000 0.00000 1.83717 -7.90290 0.00000
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|
120 15D+2 0.74991 -1.00154 0.00000 0.00000 0.00000
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|
121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
122 16F 0 -0.00207 0.00057 0.00000 0.00000 0.00000
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|
123 16F+1 0.00000 0.00000 0.00000 0.00000 -0.00018
|
|
124 16F-1 0.00000 0.00000 -0.00053 0.00102 0.00000
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|
125 16F+2 -0.00190 0.00250 0.00000 0.00000 0.00000
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|
126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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127 16F+3 0.00000 0.00000 0.00000 0.00000 -0.00068
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|
128 16F-3 0.00000 0.00000 0.00212 -0.00160 0.00000
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|
129 17F 0 -0.07238 0.04597 0.00000 0.00000 0.00000
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|
130 17F+1 0.00000 0.00000 0.00000 0.00000 -0.04864
|
|
131 17F-1 0.00000 0.00000 0.00394 -0.04508 0.00000
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|
132 17F+2 -0.00818 0.06580 0.00000 0.00000 0.00000
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|
133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
134 17F+3 0.00000 0.00000 0.00000 0.00000 0.03845
|
|
135 17F-3 0.00000 0.00000 0.00794 0.02001 0.00000
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136 18F 0 -0.13809 0.33026 0.00000 0.00000 0.00000
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137 18F+1 0.00000 0.00000 0.00000 0.00000 -0.10775
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|
138 18F-1 0.00000 0.00000 -0.39222 -0.05661 0.00000
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139 18F+2 -0.13597 0.26600 0.00000 0.00000 0.00000
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140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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141 18F+3 0.00000 0.00000 0.00000 0.00000 0.09396
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|
142 18F-3 0.00000 0.00000 0.07237 -0.07822 0.00000
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143 19G 0 -0.00372 -0.00256 0.00000 0.00000 0.00000
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144 19G+1 0.00000 0.00000 0.00000 0.00000 -0.00041
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145 19G-1 0.00000 0.00000 -0.00179 -0.00352 0.00000
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146 19G+2 -0.00201 -0.00260 0.00000 0.00000 0.00000
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147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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148 19G+3 0.00000 0.00000 0.00000 0.00000 -0.00481
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149 19G-3 0.00000 0.00000 -0.00209 -0.00035 0.00000
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|
150 19G+4 -0.00165 0.00302 0.00000 0.00000 0.00000
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|
151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
152 20G 0 -0.03248 0.00247 0.00000 0.00000 0.00000
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153 20G+1 0.00000 0.00000 0.00000 0.00000 -0.03358
|
|
154 20G-1 0.00000 0.00000 0.01351 -0.01530 0.00000
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155 20G+2 -0.01843 -0.01447 0.00000 0.00000 0.00000
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|
156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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157 20G+3 0.00000 0.00000 0.00000 0.00000 -0.00551
|
|
158 20G-3 0.00000 0.00000 0.00002 -0.02121 0.00000
|
|
159 20G+4 -0.00607 0.00474 0.00000 0.00000 0.00000
|
|
160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
161 3 H 1S 0.00149 0.00002 0.00122 -0.00382 0.00000
|
|
162 2S 0.01839 -0.02888 0.00366 -0.04377 0.00000
|
|
163 3S -0.49606 -2.16664 1.48702 0.49933 0.00000
|
|
164 4S -1.78287 -6.78095 7.64092 20.00281 0.00000
|
|
165 5S 7.85149 -1.49238 4.70242 -13.47805 0.00000
|
|
166 6PX 0.00000 0.00000 0.00000 0.00000 -0.00196
|
|
167 6PY -0.00095 -0.00088 -0.00008 -0.00123 0.00000
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168 6PZ -0.00256 -0.00061 0.00051 -0.00009 0.00000
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169 7PX 0.00000 0.00000 0.00000 0.00000 -0.01447
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170 7PY 0.00128 0.04477 -0.01624 0.02297 0.00000
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171 7PZ 0.01641 0.01975 -0.01432 0.01170 0.00000
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172 8PX 0.00000 0.00000 0.00000 0.00000 -0.15730
|
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173 8PY 0.02878 0.55161 -0.39983 -0.22637 0.00000
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|
174 8PZ 0.06532 0.32665 -0.06603 -0.08254 0.00000
|
|
175 9PX 0.00000 0.00000 0.00000 0.00000 -0.35480
|
|
176 9PY -0.26042 0.79616 -1.12107 -3.84447 0.00000
|
|
177 9PZ 0.12601 1.09853 -0.19781 -0.76908 0.00000
|
|
178 10D 0 0.00098 0.00067 -0.00035 0.00019 0.00000
|
|
179 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00066
|
|
180 10D-1 -0.00009 -0.00075 0.00050 -0.00093 0.00000
|
|
181 10D+2 0.00005 -0.00061 0.00025 0.00114 0.00000
|
|
182 10D-2 0.00000 0.00000 0.00000 0.00000 -0.00038
|
|
183 11D 0 -0.01655 0.00244 0.00332 -0.00167 0.00000
|
|
184 11D+1 0.00000 0.00000 0.00000 0.00000 0.01779
|
|
185 11D-1 -0.01113 -0.02541 0.00847 0.00610 0.00000
|
|
186 11D+2 -0.00003 0.02995 -0.00983 -0.00647 0.00000
|
|
187 11D-2 0.00000 0.00000 0.00000 0.00000 0.02254
|
|
188 12D 0 -0.05968 0.00709 0.01324 -0.11854 0.00000
|
|
189 12D+1 0.00000 0.00000 0.00000 0.00000 0.13879
|
|
190 12D-1 0.06169 -0.03127 -0.03257 0.01830 0.00000
|
|
191 12D+2 -0.05902 -0.04711 0.09063 -0.00959 0.00000
|
|
192 12D-2 0.00000 0.00000 0.00000 0.00000 0.02959
|
|
193 13F 0 -0.00047 -0.00138 0.00013 -0.00009 0.00000
|
|
194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00072
|
|
195 13F-1 0.00074 0.00059 -0.00062 -0.00019 0.00000
|
|
196 13F+2 -0.00089 -0.00225 -0.00019 0.00051 0.00000
|
|
197 13F-2 0.00000 0.00000 0.00000 0.00000 -0.00179
|
|
198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00185
|
|
199 13F-3 -0.00034 -0.00141 0.00110 0.00051 0.00000
|
|
200 14F 0 0.01306 0.01305 -0.00637 0.01151 0.00000
|
|
201 14F+1 0.00000 0.00000 0.00000 0.00000 -0.01749
|
|
202 14F-1 0.01217 0.00389 -0.00547 0.00620 0.00000
|
|
203 14F+2 0.00995 0.01515 -0.00115 0.00290 0.00000
|
|
204 14F-2 0.00000 0.00000 0.00000 0.00000 -0.02377
|
|
205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00103
|
|
206 14F-3 0.00314 0.01061 -0.02779 -0.00793 0.00000
|
|
207 4 H 1S 0.00149 0.00002 -0.00122 0.00382 0.00000
|
|
208 2S 0.01839 -0.02888 -0.00366 0.04377 0.00000
|
|
209 3S -0.49606 -2.16664 -1.48702 -0.49933 0.00000
|
|
210 4S -1.78287 -6.78095 -7.64092 -20.00281 0.00000
|
|
211 5S 7.85149 -1.49238 -4.70242 13.47805 0.00000
|
|
212 6PX 0.00000 0.00000 0.00000 0.00000 -0.00196
|
|
213 6PY 0.00095 0.00088 -0.00008 -0.00123 0.00000
|
|
214 6PZ -0.00256 -0.00061 -0.00051 0.00009 0.00000
|
|
215 7PX 0.00000 0.00000 0.00000 0.00000 -0.01447
|
|
216 7PY -0.00128 -0.04477 -0.01624 0.02297 0.00000
|
|
217 7PZ 0.01641 0.01975 0.01432 -0.01170 0.00000
|
|
218 8PX 0.00000 0.00000 0.00000 0.00000 -0.15730
|
|
219 8PY -0.02878 -0.55161 -0.39983 -0.22637 0.00000
|
|
220 8PZ 0.06532 0.32665 0.06603 0.08254 0.00000
|
|
221 9PX 0.00000 0.00000 0.00000 0.00000 -0.35480
|
|
222 9PY 0.26042 -0.79616 -1.12107 -3.84447 0.00000
|
|
223 9PZ 0.12601 1.09853 0.19781 0.76908 0.00000
|
|
224 10D 0 0.00098 0.00067 0.00035 -0.00019 0.00000
|
|
225 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00066
|
|
226 10D-1 0.00009 0.00075 0.00050 -0.00093 0.00000
|
|
227 10D+2 0.00005 -0.00061 -0.00025 -0.00114 0.00000
|
|
228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00038
|
|
229 11D 0 -0.01655 0.00244 -0.00332 0.00167 0.00000
|
|
230 11D+1 0.00000 0.00000 0.00000 0.00000 0.01779
|
|
231 11D-1 0.01113 0.02541 0.00847 0.00610 0.00000
|
|
232 11D+2 -0.00003 0.02995 0.00983 0.00647 0.00000
|
|
233 11D-2 0.00000 0.00000 0.00000 0.00000 -0.02254
|
|
234 12D 0 -0.05968 0.00709 -0.01324 0.11854 0.00000
|
|
235 12D+1 0.00000 0.00000 0.00000 0.00000 0.13879
|
|
236 12D-1 -0.06169 0.03127 -0.03257 0.01830 0.00000
|
|
237 12D+2 -0.05902 -0.04711 -0.09063 0.00959 0.00000
|
|
238 12D-2 0.00000 0.00000 0.00000 0.00000 -0.02959
|
|
239 13F 0 -0.00047 -0.00138 -0.00013 0.00009 0.00000
|
|
240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00072
|
|
241 13F-1 -0.00074 -0.00059 -0.00062 -0.00019 0.00000
|
|
242 13F+2 -0.00089 -0.00225 0.00019 -0.00051 0.00000
|
|
243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00179
|
|
244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00185
|
|
245 13F-3 0.00034 0.00141 0.00110 0.00051 0.00000
|
|
246 14F 0 0.01306 0.01305 0.00637 -0.01151 0.00000
|
|
247 14F+1 0.00000 0.00000 0.00000 0.00000 -0.01749
|
|
248 14F-1 -0.01217 -0.00389 -0.00547 0.00620 0.00000
|
|
249 14F+2 0.00995 0.01515 0.00115 -0.00290 0.00000
|
|
250 14F-2 0.00000 0.00000 0.00000 0.00000 0.02377
|
|
251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00103
|
|
252 14F-3 -0.00314 -0.01061 -0.02779 -0.00793 0.00000
|
|
253 5 H 1S -0.00149 0.00002 0.00122 0.00382 0.00000
|
|
254 2S -0.01839 -0.02888 0.00366 0.04377 0.00000
|
|
255 3S 0.49606 -2.16664 1.48702 -0.49933 0.00000
|
|
256 4S 1.78287 -6.78095 7.64092 -20.00281 0.00000
|
|
257 5S -7.85149 -1.49238 4.70242 13.47805 0.00000
|
|
258 6PX 0.00000 0.00000 0.00000 0.00000 0.00196
|
|
259 6PY 0.00095 -0.00088 -0.00008 0.00123 0.00000
|
|
260 6PZ -0.00256 0.00061 -0.00051 -0.00009 0.00000
|
|
261 7PX 0.00000 0.00000 0.00000 0.00000 0.01447
|
|
262 7PY -0.00128 0.04477 -0.01624 -0.02297 0.00000
|
|
263 7PZ 0.01641 -0.01975 0.01432 0.01170 0.00000
|
|
264 8PX 0.00000 0.00000 0.00000 0.00000 0.15730
|
|
265 8PY -0.02878 0.55161 -0.39983 0.22637 0.00000
|
|
266 8PZ 0.06532 -0.32665 0.06603 -0.08254 0.00000
|
|
267 9PX 0.00000 0.00000 0.00000 0.00000 0.35480
|
|
268 9PY 0.26042 0.79616 -1.12107 3.84447 0.00000
|
|
269 9PZ 0.12601 -1.09853 0.19781 -0.76908 0.00000
|
|
270 10D 0 -0.00098 0.00067 -0.00035 -0.00019 0.00000
|
|
271 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00066
|
|
272 10D-1 -0.00009 0.00075 -0.00050 -0.00093 0.00000
|
|
273 10D+2 -0.00005 -0.00061 0.00025 -0.00114 0.00000
|
|
274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00038
|
|
275 11D 0 0.01655 0.00244 0.00332 0.00167 0.00000
|
|
276 11D+1 0.00000 0.00000 0.00000 0.00000 0.01779
|
|
277 11D-1 -0.01113 0.02541 -0.00847 0.00610 0.00000
|
|
278 11D+2 0.00003 0.02995 -0.00983 0.00647 0.00000
|
|
279 11D-2 0.00000 0.00000 0.00000 0.00000 -0.02254
|
|
280 12D 0 0.05968 0.00709 0.01324 0.11854 0.00000
|
|
281 12D+1 0.00000 0.00000 0.00000 0.00000 0.13879
|
|
282 12D-1 0.06169 0.03127 0.03257 0.01830 0.00000
|
|
283 12D+2 0.05902 -0.04711 0.09063 0.00959 0.00000
|
|
284 12D-2 0.00000 0.00000 0.00000 0.00000 -0.02959
|
|
285 13F 0 -0.00047 0.00138 -0.00013 -0.00009 0.00000
|
|
286 13F+1 0.00000 0.00000 0.00000 0.00000 -0.00072
|
|
287 13F-1 -0.00074 0.00059 -0.00062 0.00019 0.00000
|
|
288 13F+2 -0.00089 0.00225 0.00019 0.00051 0.00000
|
|
289 13F-2 0.00000 0.00000 0.00000 0.00000 -0.00179
|
|
290 13F+3 0.00000 0.00000 0.00000 0.00000 -0.00185
|
|
291 13F-3 0.00034 -0.00141 0.00110 -0.00051 0.00000
|
|
292 14F 0 0.01306 -0.01305 0.00637 0.01151 0.00000
|
|
293 14F+1 0.00000 0.00000 0.00000 0.00000 0.01749
|
|
294 14F-1 -0.01217 0.00389 -0.00547 -0.00620 0.00000
|
|
295 14F+2 0.00995 -0.01515 0.00115 0.00290 0.00000
|
|
296 14F-2 0.00000 0.00000 0.00000 0.00000 -0.02377
|
|
297 14F+3 0.00000 0.00000 0.00000 0.00000 -0.00103
|
|
298 14F-3 -0.00314 0.01061 -0.02779 0.00793 0.00000
|
|
299 6 H 1S -0.00149 0.00002 -0.00122 -0.00382 0.00000
|
|
300 2S -0.01839 -0.02888 -0.00366 -0.04377 0.00000
|
|
301 3S 0.49606 -2.16664 -1.48702 0.49933 0.00000
|
|
302 4S 1.78287 -6.78095 -7.64092 20.00281 0.00000
|
|
303 5S -7.85149 -1.49238 -4.70242 -13.47805 0.00000
|
|
304 6PX 0.00000 0.00000 0.00000 0.00000 0.00196
|
|
305 6PY -0.00095 0.00088 -0.00008 0.00123 0.00000
|
|
306 6PZ -0.00256 0.00061 0.00051 0.00009 0.00000
|
|
307 7PX 0.00000 0.00000 0.00000 0.00000 0.01447
|
|
308 7PY 0.00128 -0.04477 -0.01624 -0.02297 0.00000
|
|
309 7PZ 0.01641 -0.01975 -0.01432 -0.01170 0.00000
|
|
310 8PX 0.00000 0.00000 0.00000 0.00000 0.15730
|
|
311 8PY 0.02878 -0.55161 -0.39983 0.22637 0.00000
|
|
312 8PZ 0.06532 -0.32665 -0.06603 0.08254 0.00000
|
|
313 9PX 0.00000 0.00000 0.00000 0.00000 0.35480
|
|
314 9PY -0.26042 -0.79616 -1.12107 3.84447 0.00000
|
|
315 9PZ 0.12601 -1.09853 -0.19781 0.76908 0.00000
|
|
316 10D 0 -0.00098 0.00067 0.00035 0.00019 0.00000
|
|
317 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00066
|
|
318 10D-1 0.00009 -0.00075 -0.00050 -0.00093 0.00000
|
|
319 10D+2 -0.00005 -0.00061 -0.00025 0.00114 0.00000
|
|
320 10D-2 0.00000 0.00000 0.00000 0.00000 -0.00038
|
|
321 11D 0 0.01655 0.00244 -0.00332 -0.00167 0.00000
|
|
322 11D+1 0.00000 0.00000 0.00000 0.00000 0.01779
|
|
323 11D-1 0.01113 -0.02541 -0.00847 0.00610 0.00000
|
|
324 11D+2 0.00003 0.02995 0.00983 -0.00647 0.00000
|
|
325 11D-2 0.00000 0.00000 0.00000 0.00000 0.02254
|
|
326 12D 0 0.05968 0.00709 -0.01324 -0.11854 0.00000
|
|
327 12D+1 0.00000 0.00000 0.00000 0.00000 0.13879
|
|
328 12D-1 -0.06169 -0.03127 0.03257 0.01830 0.00000
|
|
329 12D+2 0.05902 -0.04711 -0.09063 -0.00959 0.00000
|
|
330 12D-2 0.00000 0.00000 0.00000 0.00000 0.02959
|
|
331 13F 0 -0.00047 0.00138 0.00013 0.00009 0.00000
|
|
332 13F+1 0.00000 0.00000 0.00000 0.00000 -0.00072
|
|
333 13F-1 0.00074 -0.00059 -0.00062 0.00019 0.00000
|
|
334 13F+2 -0.00089 0.00225 -0.00019 -0.00051 0.00000
|
|
335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00179
|
|
336 13F+3 0.00000 0.00000 0.00000 0.00000 -0.00185
|
|
337 13F-3 -0.00034 0.00141 0.00110 -0.00051 0.00000
|
|
338 14F 0 0.01306 -0.01305 -0.00637 -0.01151 0.00000
|
|
339 14F+1 0.00000 0.00000 0.00000 0.00000 0.01749
|
|
340 14F-1 0.01217 -0.00389 -0.00547 -0.00620 0.00000
|
|
341 14F+2 0.00995 -0.01515 -0.00115 -0.00290 0.00000
|
|
342 14F-2 0.00000 0.00000 0.00000 0.00000 0.02377
|
|
343 14F+3 0.00000 0.00000 0.00000 0.00000 -0.00103
|
|
344 14F-3 0.00314 -0.01061 -0.02779 0.00793 0.00000
|
|
21 22 23 24 25
|
|
(B1U)--V (AG)--V (B1G)--V (B2U)--V (B1U)--V
|
|
Eigenvalues -- 0.16155 0.17691 0.20068 0.20935 0.23900
|
|
1 1 C 1S 0.01609 0.00337 0.00000 0.00000 -0.01098
|
|
2 2S -0.03318 -0.00505 0.00000 0.00000 0.01467
|
|
3 3S -0.21393 -0.08538 0.00000 0.00000 0.22265
|
|
4 4S 0.74017 0.51820 0.00000 0.00000 -3.21239
|
|
5 5S 12.73909 6.93361 0.00000 0.00000 -14.28173
|
|
6 6S 56.90993 -0.61007 0.00000 0.00000 31.13133
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.02469 0.00000
|
|
9 7PZ -0.01052 -0.01223 0.00000 0.00000 0.00471
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 -0.00821 0.00000
|
|
12 8PZ -0.03839 -0.03396 0.00000 0.00000 0.01902
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 -1.13868 0.00000
|
|
15 9PZ -0.47662 1.36274 0.00000 0.00000 -1.42530
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 -3.00340 0.00000
|
|
18 10PZ 10.80214 1.64746 0.00000 0.00000 6.05163
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.94074 0.00000
|
|
21 11PZ -11.12240 0.35525 0.00000 0.00000 -4.11627
|
|
22 12D 0 -0.00035 -0.00018 0.00000 0.00000 -0.00161
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 -0.00132 0.00000
|
|
25 12D+2 0.00300 -0.00159 0.00000 0.00000 -0.00517
|
|
26 12D-2 0.00000 0.00000 0.00819 0.00000 0.00000
|
|
27 13D 0 0.01862 0.00549 0.00000 0.00000 -0.01207
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 -0.08753 0.00000
|
|
30 13D+2 -0.04801 -0.05046 0.00000 0.00000 0.12949
|
|
31 13D-2 0.00000 0.00000 -0.05681 0.00000 0.00000
|
|
32 14D 0 0.37454 0.64730 0.00000 0.00000 0.94631
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 -0.20431 0.00000
|
|
35 14D+2 -0.58143 -0.51016 0.00000 0.00000 1.16818
|
|
36 14D-2 0.00000 0.00000 -0.72901 0.00000 0.00000
|
|
37 15D 0 -2.80521 1.85929 0.00000 0.00000 -2.06107
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 2.83155 0.00000
|
|
40 15D+2 -5.32085 0.83973 0.00000 0.00000 -4.25462
|
|
41 15D-2 0.00000 0.00000 -0.59680 0.00000 0.00000
|
|
42 16F 0 -0.00136 -0.00122 0.00000 0.00000 0.00092
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 -0.00169 0.00000
|
|
45 16F+2 -0.00350 -0.00383 0.00000 0.00000 0.00503
|
|
46 16F-2 0.00000 0.00000 0.00144 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 0.00260 0.00000
|
|
49 17F 0 -0.07626 -0.04265 0.00000 0.00000 0.14638
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.06427 0.00000
|
|
52 17F+2 -0.08203 -0.08743 0.00000 0.00000 0.17212
|
|
53 17F-2 0.00000 0.00000 -0.10240 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 0.05644 0.00000
|
|
56 18F 0 -0.98914 -0.49275 0.00000 0.00000 -0.12723
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 -0.30226 0.00000
|
|
59 18F+2 -1.31894 -0.41667 0.00000 0.00000 -0.36746
|
|
60 18F-2 0.00000 0.00000 -0.15631 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 0.10298 0.00000
|
|
63 19G 0 -0.00604 -0.00089 0.00000 0.00000 0.00334
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00678 0.00000
|
|
66 19G+2 -0.00443 -0.00244 0.00000 0.00000 0.00078
|
|
67 19G-2 0.00000 0.00000 -0.00411 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 0.00279 0.00000
|
|
70 19G+4 0.00085 -0.00101 0.00000 0.00000 -0.00421
|
|
71 19G-4 0.00000 0.00000 0.00687 0.00000 0.00000
|
|
72 20G 0 0.04345 -0.04652 0.00000 0.00000 -0.10443
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.02170 0.00000
|
|
75 20G+2 0.02808 -0.06064 0.00000 0.00000 -0.13922
|
|
76 20G-2 0.00000 0.00000 -0.01954 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 0.00230 0.00000
|
|
79 20G+4 0.02457 0.00323 0.00000 0.00000 -0.04580
|
|
80 20G-4 0.00000 0.00000 0.01922 0.00000 0.00000
|
|
81 2 C 1S -0.01609 0.00337 0.00000 0.00000 0.01098
|
|
82 2S 0.03318 -0.00505 0.00000 0.00000 -0.01467
|
|
83 3S 0.21393 -0.08538 0.00000 0.00000 -0.22265
|
|
84 4S -0.74017 0.51820 0.00000 0.00000 3.21239
|
|
85 5S -12.73909 6.93361 0.00000 0.00000 14.28173
|
|
86 6S -56.90993 -0.61007 0.00000 0.00000 -31.13133
|
|
87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 7PY 0.00000 0.00000 0.00000 0.02469 0.00000
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155 20G+2 -0.02808 -0.06064 0.00000 0.00000 0.13922
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156 20G-2 0.00000 0.00000 -0.01954 0.00000 0.00000
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157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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158 20G-3 0.00000 0.00000 0.00000 -0.00230 0.00000
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159 20G+4 -0.02457 0.00323 0.00000 0.00000 0.04580
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160 20G-4 0.00000 0.00000 0.01922 0.00000 0.00000
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161 3 H 1S 0.00195 0.00833 0.00000 -0.00705 -0.00760
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162 2S -0.01321 -0.01916 0.00000 -0.04450 -0.03410
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163 3S -3.22163 -2.17793 0.00000 1.25650 2.20481
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164 4S -18.57402 -1.53549 0.00000 4.42820 -4.10828
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165 5S 2.81201 -0.00595 0.00000 -0.43720 0.88567
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166 6PX 0.00000 0.00000 0.00030 0.00000 0.00000
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167 6PY -0.00299 -0.00656 0.00000 0.00147 0.00400
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168 6PZ -0.00465 -0.00140 0.00000 0.00163 0.00583
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169 7PX 0.00000 0.00000 0.00889 0.00000 0.00000
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170 7PY 0.05356 0.07216 0.00000 -0.01766 -0.05251
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171 7PZ 0.05685 0.01363 0.00000 -0.03049 -0.07834
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172 8PX 0.00000 0.00000 0.54483 0.00000 0.00000
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173 8PY 0.22852 0.64523 0.00000 -0.48283 -0.80027
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174 8PZ 0.10269 0.05207 0.00000 -0.49720 -1.26148
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175 9PX 0.00000 0.00000 1.76731 0.00000 0.00000
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176 9PY 0.58530 2.43391 0.00000 -1.88241 -2.83693
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177 9PZ 2.36684 -0.81853 0.00000 -3.74281 -1.97659
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178 10D 0 -0.00009 -0.00261 0.00000 -0.00142 -0.00202
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179 10D+1 0.00000 0.00000 0.00287 0.00000 0.00000
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180 10D-1 -0.00157 0.00023 0.00000 -0.00305 -0.00269
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181 10D+2 0.00181 -0.00191 0.00000 -0.00023 0.00170
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182 10D-2 0.00000 0.00000 0.00413 0.00000 0.00000
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183 11D 0 0.00090 0.04361 0.00000 0.02707 0.04341
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184 11D+1 0.00000 0.00000 -0.03766 0.00000 0.00000
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185 11D-1 -0.01907 -0.02357 0.00000 0.06949 0.09703
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186 11D+2 0.01120 0.04257 0.00000 -0.01358 -0.04760
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187 11D-2 0.00000 0.00000 -0.06458 0.00000 0.00000
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188 12D 0 -0.06319 0.29652 0.00000 0.30328 0.17448
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189 12D+1 0.00000 0.00000 -0.22600 0.00000 0.00000
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190 12D-1 0.09354 -0.17940 0.00000 0.30991 0.55621
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191 12D+2 -0.31507 0.22965 0.00000 -0.12962 -0.26950
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192 12D-2 0.00000 0.00000 -0.40775 0.00000 0.00000
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193 13F 0 -0.00194 -0.00153 0.00000 0.00307 0.00078
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194 13F+1 0.00000 0.00000 -0.00036 0.00000 0.00000
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195 13F-1 -0.00144 -0.00069 0.00000 -0.00289 -0.00346
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196 13F+2 -0.00117 -0.00073 0.00000 0.00360 0.00283
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197 13F-2 0.00000 0.00000 0.00289 0.00000 0.00000
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198 13F+3 0.00000 0.00000 -0.00398 0.00000 0.00000
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199 13F-3 -0.00143 0.00053 0.00000 0.00118 0.00148
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200 14F 0 0.01558 -0.02880 0.00000 -0.01541 0.02240
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201 14F+1 0.00000 0.00000 0.00537 0.00000 0.00000
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202 14F-1 0.02045 -0.01676 0.00000 -0.05117 -0.00419
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203 14F+2 0.01450 -0.03678 0.00000 0.03255 0.02501
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204 14F-2 0.00000 0.00000 0.04728 0.00000 0.00000
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205 14F+3 0.00000 0.00000 -0.05000 0.00000 0.00000
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206 14F-3 0.00812 -0.03222 0.00000 0.00328 0.02379
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207 4 H 1S 0.00195 0.00833 0.00000 0.00705 -0.00760
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208 2S -0.01321 -0.01916 0.00000 0.04450 -0.03410
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209 3S -3.22163 -2.17793 0.00000 -1.25650 2.20481
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210 4S -18.57402 -1.53549 0.00000 -4.42820 -4.10828
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211 5S 2.81201 -0.00595 0.00000 0.43720 0.88567
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212 6PX 0.00000 0.00000 -0.00030 0.00000 0.00000
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213 6PY 0.00299 0.00656 0.00000 0.00147 -0.00400
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214 6PZ -0.00465 -0.00140 0.00000 -0.00163 0.00583
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215 7PX 0.00000 0.00000 -0.00889 0.00000 0.00000
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216 7PY -0.05356 -0.07216 0.00000 -0.01766 0.05251
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217 7PZ 0.05685 0.01363 0.00000 0.03049 -0.07834
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218 8PX 0.00000 0.00000 -0.54483 0.00000 0.00000
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219 8PY -0.22852 -0.64523 0.00000 -0.48283 0.80027
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220 8PZ 0.10269 0.05207 0.00000 0.49720 -1.26148
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221 9PX 0.00000 0.00000 -1.76731 0.00000 0.00000
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222 9PY -0.58530 -2.43391 0.00000 -1.88241 2.83693
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223 9PZ 2.36684 -0.81853 0.00000 3.74281 -1.97659
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224 10D 0 -0.00009 -0.00261 0.00000 0.00142 -0.00202
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225 10D+1 0.00000 0.00000 -0.00287 0.00000 0.00000
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226 10D-1 0.00157 -0.00023 0.00000 -0.00305 0.00269
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227 10D+2 0.00181 -0.00191 0.00000 0.00023 0.00170
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228 10D-2 0.00000 0.00000 0.00413 0.00000 0.00000
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229 11D 0 0.00090 0.04361 0.00000 -0.02707 0.04341
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230 11D+1 0.00000 0.00000 0.03766 0.00000 0.00000
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231 11D-1 0.01907 0.02357 0.00000 0.06949 -0.09703
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|
232 11D+2 0.01120 0.04257 0.00000 0.01358 -0.04760
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233 11D-2 0.00000 0.00000 -0.06458 0.00000 0.00000
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234 12D 0 -0.06319 0.29652 0.00000 -0.30328 0.17448
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235 12D+1 0.00000 0.00000 0.22600 0.00000 0.00000
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236 12D-1 -0.09354 0.17940 0.00000 0.30991 -0.55621
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237 12D+2 -0.31507 0.22965 0.00000 0.12962 -0.26950
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238 12D-2 0.00000 0.00000 -0.40775 0.00000 0.00000
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239 13F 0 -0.00194 -0.00153 0.00000 -0.00307 0.00078
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240 13F+1 0.00000 0.00000 0.00036 0.00000 0.00000
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241 13F-1 0.00144 0.00069 0.00000 -0.00289 0.00346
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242 13F+2 -0.00117 -0.00073 0.00000 -0.00360 0.00283
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243 13F-2 0.00000 0.00000 0.00289 0.00000 0.00000
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244 13F+3 0.00000 0.00000 0.00398 0.00000 0.00000
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245 13F-3 0.00143 -0.00053 0.00000 0.00118 -0.00148
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246 14F 0 0.01558 -0.02880 0.00000 0.01541 0.02240
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247 14F+1 0.00000 0.00000 -0.00537 0.00000 0.00000
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248 14F-1 -0.02045 0.01676 0.00000 -0.05117 0.00419
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|
249 14F+2 0.01450 -0.03678 0.00000 -0.03255 0.02501
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250 14F-2 0.00000 0.00000 0.04728 0.00000 0.00000
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251 14F+3 0.00000 0.00000 0.05000 0.00000 0.00000
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252 14F-3 -0.00812 0.03222 0.00000 0.00328 -0.02379
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|
253 5 H 1S -0.00195 0.00833 0.00000 -0.00705 0.00760
|
|
254 2S 0.01321 -0.01916 0.00000 -0.04450 0.03410
|
|
255 3S 3.22163 -2.17793 0.00000 1.25650 -2.20481
|
|
256 4S 18.57402 -1.53549 0.00000 4.42820 4.10828
|
|
257 5S -2.81201 -0.00595 0.00000 -0.43720 -0.88567
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|
258 6PX 0.00000 0.00000 0.00030 0.00000 0.00000
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|
259 6PY 0.00299 -0.00656 0.00000 0.00147 -0.00400
|
|
260 6PZ -0.00465 0.00140 0.00000 -0.00163 0.00583
|
|
261 7PX 0.00000 0.00000 0.00889 0.00000 0.00000
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|
262 7PY -0.05356 0.07216 0.00000 -0.01766 0.05251
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|
263 7PZ 0.05685 -0.01363 0.00000 0.03049 -0.07834
|
|
264 8PX 0.00000 0.00000 0.54483 0.00000 0.00000
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265 8PY -0.22852 0.64523 0.00000 -0.48283 0.80027
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|
266 8PZ 0.10269 -0.05207 0.00000 0.49720 -1.26148
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267 9PX 0.00000 0.00000 1.76731 0.00000 0.00000
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268 9PY -0.58530 2.43391 0.00000 -1.88241 2.83693
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|
269 9PZ 2.36684 0.81853 0.00000 3.74281 -1.97659
|
|
270 10D 0 0.00009 -0.00261 0.00000 -0.00142 0.00202
|
|
271 10D+1 0.00000 0.00000 -0.00287 0.00000 0.00000
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272 10D-1 -0.00157 -0.00023 0.00000 0.00305 -0.00269
|
|
273 10D+2 -0.00181 -0.00191 0.00000 -0.00023 -0.00170
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|
274 10D-2 0.00000 0.00000 0.00413 0.00000 0.00000
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275 11D 0 -0.00090 0.04361 0.00000 0.02707 -0.04341
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|
276 11D+1 0.00000 0.00000 0.03766 0.00000 0.00000
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|
277 11D-1 -0.01907 0.02357 0.00000 -0.06949 0.09703
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|
278 11D+2 -0.01120 0.04257 0.00000 -0.01358 0.04760
|
|
279 11D-2 0.00000 0.00000 -0.06458 0.00000 0.00000
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|
280 12D 0 0.06319 0.29652 0.00000 0.30328 -0.17448
|
|
281 12D+1 0.00000 0.00000 0.22600 0.00000 0.00000
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|
282 12D-1 0.09354 0.17940 0.00000 -0.30991 0.55621
|
|
283 12D+2 0.31507 0.22965 0.00000 -0.12962 0.26950
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|
284 12D-2 0.00000 0.00000 -0.40775 0.00000 0.00000
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|
285 13F 0 -0.00194 0.00153 0.00000 -0.00307 0.00078
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|
286 13F+1 0.00000 0.00000 -0.00036 0.00000 0.00000
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|
287 13F-1 0.00144 -0.00069 0.00000 -0.00289 0.00346
|
|
288 13F+2 -0.00117 0.00073 0.00000 -0.00360 0.00283
|
|
289 13F-2 0.00000 0.00000 -0.00289 0.00000 0.00000
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|
290 13F+3 0.00000 0.00000 -0.00398 0.00000 0.00000
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|
291 13F-3 0.00143 0.00053 0.00000 0.00118 -0.00148
|
|
292 14F 0 0.01558 0.02880 0.00000 0.01541 0.02240
|
|
293 14F+1 0.00000 0.00000 0.00537 0.00000 0.00000
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|
294 14F-1 -0.02045 -0.01676 0.00000 -0.05117 0.00419
|
|
295 14F+2 0.01450 0.03678 0.00000 -0.03255 0.02501
|
|
296 14F-2 0.00000 0.00000 -0.04728 0.00000 0.00000
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|
297 14F+3 0.00000 0.00000 -0.05000 0.00000 0.00000
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|
298 14F-3 -0.00812 -0.03222 0.00000 0.00328 -0.02379
|
|
299 6 H 1S -0.00195 0.00833 0.00000 0.00705 0.00760
|
|
300 2S 0.01321 -0.01916 0.00000 0.04450 0.03410
|
|
301 3S 3.22163 -2.17793 0.00000 -1.25650 -2.20481
|
|
302 4S 18.57402 -1.53549 0.00000 -4.42820 4.10828
|
|
303 5S -2.81201 -0.00595 0.00000 0.43720 -0.88567
|
|
304 6PX 0.00000 0.00000 -0.00030 0.00000 0.00000
|
|
305 6PY -0.00299 0.00656 0.00000 0.00147 0.00400
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|
306 6PZ -0.00465 0.00140 0.00000 0.00163 0.00583
|
|
307 7PX 0.00000 0.00000 -0.00889 0.00000 0.00000
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|
308 7PY 0.05356 -0.07216 0.00000 -0.01766 -0.05251
|
|
309 7PZ 0.05685 -0.01363 0.00000 -0.03049 -0.07834
|
|
310 8PX 0.00000 0.00000 -0.54483 0.00000 0.00000
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|
311 8PY 0.22852 -0.64523 0.00000 -0.48283 -0.80027
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|
312 8PZ 0.10269 -0.05207 0.00000 -0.49720 -1.26148
|
|
313 9PX 0.00000 0.00000 -1.76731 0.00000 0.00000
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|
314 9PY 0.58530 -2.43391 0.00000 -1.88241 -2.83693
|
|
315 9PZ 2.36684 0.81853 0.00000 -3.74281 -1.97659
|
|
316 10D 0 0.00009 -0.00261 0.00000 0.00142 0.00202
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|
317 10D+1 0.00000 0.00000 0.00287 0.00000 0.00000
|
|
318 10D-1 0.00157 0.00023 0.00000 0.00305 0.00269
|
|
319 10D+2 -0.00181 -0.00191 0.00000 0.00023 -0.00170
|
|
320 10D-2 0.00000 0.00000 0.00413 0.00000 0.00000
|
|
321 11D 0 -0.00090 0.04361 0.00000 -0.02707 -0.04341
|
|
322 11D+1 0.00000 0.00000 -0.03766 0.00000 0.00000
|
|
323 11D-1 0.01907 -0.02357 0.00000 -0.06949 -0.09703
|
|
324 11D+2 -0.01120 0.04257 0.00000 0.01358 0.04760
|
|
325 11D-2 0.00000 0.00000 -0.06458 0.00000 0.00000
|
|
326 12D 0 0.06319 0.29652 0.00000 -0.30328 -0.17448
|
|
327 12D+1 0.00000 0.00000 -0.22600 0.00000 0.00000
|
|
328 12D-1 -0.09354 -0.17940 0.00000 -0.30991 -0.55621
|
|
329 12D+2 0.31507 0.22965 0.00000 0.12962 0.26950
|
|
330 12D-2 0.00000 0.00000 -0.40775 0.00000 0.00000
|
|
331 13F 0 -0.00194 0.00153 0.00000 0.00307 0.00078
|
|
332 13F+1 0.00000 0.00000 0.00036 0.00000 0.00000
|
|
333 13F-1 -0.00144 0.00069 0.00000 -0.00289 -0.00346
|
|
334 13F+2 -0.00117 0.00073 0.00000 0.00360 0.00283
|
|
335 13F-2 0.00000 0.00000 -0.00289 0.00000 0.00000
|
|
336 13F+3 0.00000 0.00000 0.00398 0.00000 0.00000
|
|
337 13F-3 -0.00143 -0.00053 0.00000 0.00118 0.00148
|
|
338 14F 0 0.01558 0.02880 0.00000 -0.01541 0.02240
|
|
339 14F+1 0.00000 0.00000 -0.00537 0.00000 0.00000
|
|
340 14F-1 0.02045 0.01676 0.00000 -0.05117 -0.00419
|
|
341 14F+2 0.01450 0.03678 0.00000 0.03255 0.02501
|
|
342 14F-2 0.00000 0.00000 -0.04728 0.00000 0.00000
|
|
343 14F+3 0.00000 0.00000 0.05000 0.00000 0.00000
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|
344 14F-3 0.00812 0.03222 0.00000 0.00328 0.02379
|
|
26 27 28 29 30
|
|
(AG)--V (AU)--V (B3U)--V (B1U)--V (B2U)--V
|
|
Eigenvalues -- 0.24678 0.25232 0.25300 0.26751 0.27407
|
|
1 1 C 1S 0.00916 0.00000 0.00000 0.01623 0.00000
|
|
2 2S -0.01339 0.00000 0.00000 -0.03065 0.00000
|
|
3 3S 0.00177 0.00000 0.00000 -0.21328 0.00000
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273 10D+2 0.00196 0.00000 0.00000 0.00031 0.00366
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|
274 10D-2 0.00000 -0.00334 -0.00458 0.00000 0.00000
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275 11D 0 0.03358 0.00000 0.00000 0.03933 -0.07723
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276 11D+1 0.00000 -0.05859 -0.03594 0.00000 0.00000
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|
277 11D-1 -0.02386 0.00000 0.00000 -0.01331 0.01633
|
|
278 11D+2 -0.00688 0.00000 0.00000 0.00891 -0.08276
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|
279 11D-2 0.00000 0.06174 0.06189 0.00000 0.00000
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|
280 12D 0 0.16966 0.00000 0.00000 0.10502 -0.47948
|
|
281 12D+1 0.00000 -0.37859 -0.16763 0.00000 0.00000
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|
282 12D-1 -0.15164 0.00000 0.00000 0.11562 0.11106
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|
283 12D+2 -0.04494 0.00000 0.00000 -0.02589 -0.46868
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|
284 12D-2 0.00000 0.54068 0.48342 0.00000 0.00000
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|
285 13F 0 0.00008 0.00000 0.00000 0.00016 -0.00117
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286 13F+1 0.00000 -0.00157 -0.00053 0.00000 0.00000
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|
287 13F-1 -0.00502 0.00000 0.00000 -0.00257 0.00448
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|
288 13F+2 -0.00192 0.00000 0.00000 -0.00119 -0.00365
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|
289 13F-2 0.00000 0.00453 0.00444 0.00000 0.00000
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290 13F+3 0.00000 0.00385 0.00148 0.00000 0.00000
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|
291 13F-3 0.00084 0.00000 0.00000 -0.00031 0.00515
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292 14F 0 0.01992 0.00000 0.00000 0.02125 -0.01157
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|
293 14F+1 0.00000 -0.01684 -0.00193 0.00000 0.00000
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|
294 14F-1 -0.01817 0.00000 0.00000 -0.01393 0.06389
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|
295 14F+2 -0.01098 0.00000 0.00000 0.01681 -0.00307
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|
296 14F-2 0.00000 0.05180 0.02498 0.00000 0.00000
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297 14F+3 0.00000 0.03336 0.05672 0.00000 0.00000
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298 14F-3 0.01381 0.00000 0.00000 -0.00417 0.04042
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299 6 H 1S 0.00510 0.00000 0.00000 0.00473 -0.00459
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300 2S -0.06529 0.00000 0.00000 -0.01857 0.10373
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301 3S 0.24908 0.00000 0.00000 -0.77324 -1.26936
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302 4S -0.30364 0.00000 0.00000 -9.17809 -4.45873
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303 5S -0.18216 0.00000 0.00000 -5.98116 2.42269
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|
304 6PX 0.00000 0.00315 -0.00130 0.00000 0.00000
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305 6PY -0.00078 0.00000 0.00000 0.00108 0.00226
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|
306 6PZ 0.00112 0.00000 0.00000 -0.00007 -0.00141
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307 7PX 0.00000 -0.00467 -0.00053 0.00000 0.00000
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308 7PY -0.02572 0.00000 0.00000 -0.01914 -0.01446
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309 7PZ -0.00057 0.00000 0.00000 0.01534 0.03493
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310 8PX 0.00000 0.82818 -0.60973 0.00000 0.00000
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311 8PY 0.05065 0.00000 0.00000 -0.11309 -0.96256
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|
312 8PZ 0.35271 0.00000 0.00000 0.12485 0.29473
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313 9PX 0.00000 4.29450 -2.41790 0.00000 0.00000
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|
314 9PY 0.50916 0.00000 0.00000 -1.72919 -3.66378
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|
315 9PZ 0.47383 0.00000 0.00000 -1.37433 1.12711
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316 10D 0 -0.00068 0.00000 0.00000 -0.00255 -0.00404
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317 10D+1 0.00000 -0.00381 0.00222 0.00000 0.00000
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318 10D-1 -0.00122 0.00000 0.00000 0.00004 -0.00031
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319 10D+2 0.00196 0.00000 0.00000 0.00031 -0.00366
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320 10D-2 0.00000 -0.00334 0.00458 0.00000 0.00000
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|
321 11D 0 0.03358 0.00000 0.00000 0.03933 0.07723
|
|
322 11D+1 0.00000 0.05859 -0.03594 0.00000 0.00000
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|
323 11D-1 0.02386 0.00000 0.00000 0.01331 0.01633
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324 11D+2 -0.00688 0.00000 0.00000 0.00891 0.08276
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325 11D-2 0.00000 0.06174 -0.06189 0.00000 0.00000
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326 12D 0 0.16966 0.00000 0.00000 0.10502 0.47948
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327 12D+1 0.00000 0.37859 -0.16763 0.00000 0.00000
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328 12D-1 0.15164 0.00000 0.00000 -0.11562 0.11106
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|
329 12D+2 -0.04494 0.00000 0.00000 -0.02589 0.46868
|
|
330 12D-2 0.00000 0.54068 -0.48342 0.00000 0.00000
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|
331 13F 0 0.00008 0.00000 0.00000 0.00016 0.00117
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|
332 13F+1 0.00000 0.00157 -0.00053 0.00000 0.00000
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|
333 13F-1 0.00502 0.00000 0.00000 0.00257 0.00448
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334 13F+2 -0.00192 0.00000 0.00000 -0.00119 0.00365
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335 13F-2 0.00000 0.00453 -0.00444 0.00000 0.00000
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336 13F+3 0.00000 -0.00385 0.00148 0.00000 0.00000
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337 13F-3 -0.00084 0.00000 0.00000 0.00031 0.00515
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338 14F 0 0.01992 0.00000 0.00000 0.02125 0.01157
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339 14F+1 0.00000 0.01684 -0.00193 0.00000 0.00000
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|
340 14F-1 0.01817 0.00000 0.00000 0.01393 0.06389
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|
341 14F+2 -0.01098 0.00000 0.00000 0.01681 0.00307
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342 14F-2 0.00000 0.05180 -0.02498 0.00000 0.00000
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343 14F+3 0.00000 -0.03336 0.05672 0.00000 0.00000
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|
344 14F-3 -0.01381 0.00000 0.00000 0.00417 0.04042
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|
31 32 33 34 35
|
|
(B3G)--V (B3U)--V (B2G)--V (AG)--V (B3G)--V
|
|
Eigenvalues -- 0.27857 0.30301 0.31718 0.32170 0.32367
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|
1 1 C 1S 0.00000 0.00000 0.00000 -0.00955 0.00000
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2 2S 0.00000 0.00000 0.00000 0.00800 0.00000
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3 3S 0.00000 0.00000 0.00000 0.07456 0.00000
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4 4S 0.00000 0.00000 0.00000 -3.89390 0.00000
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5 5S 0.00000 0.00000 0.00000 -4.98086 0.00000
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6 6S 0.00000 0.00000 0.00000 7.17604 0.00000
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7 7PX 0.00000 0.01157 0.06999 0.00000 0.00000
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8 7PY 0.02476 0.00000 0.00000 0.00000 0.00840
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9 7PZ 0.00000 0.00000 0.00000 0.00935 0.00000
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10 8PX 0.00000 0.02012 0.05445 0.00000 0.00000
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11 8PY 0.10749 0.00000 0.00000 0.00000 -0.01148
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12 8PZ 0.00000 0.00000 0.00000 -0.02891 0.00000
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13 9PX 0.00000 0.18668 2.01821 0.00000 0.00000
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14 9PY -2.35395 0.00000 0.00000 0.00000 -0.61530
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15 9PZ 0.00000 0.00000 0.00000 0.31353 0.00000
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16 10PX 0.00000 1.81091 8.96749 0.00000 0.00000
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17 10PY -35.11700 0.00000 0.00000 0.00000 -0.80665
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|
18 10PZ 0.00000 0.00000 0.00000 1.49326 0.00000
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19 11PX 0.00000 0.13293 3.44666 0.00000 0.00000
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20 11PY 19.05624 0.00000 0.00000 0.00000 3.79932
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|
21 11PZ 0.00000 0.00000 0.00000 0.27497 0.00000
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22 12D 0 0.00000 0.00000 0.00000 -0.00035 0.00000
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23 12D+1 0.00000 -0.00072 0.00872 0.00000 0.00000
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|
24 12D-1 -0.00099 0.00000 0.00000 0.00000 0.00214
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25 12D+2 0.00000 0.00000 0.00000 -0.00583 0.00000
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 13D 0 0.00000 0.00000 0.00000 0.01133 0.00000
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28 13D+1 0.00000 0.01147 -0.03982 0.00000 0.00000
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29 13D-1 0.01069 0.00000 0.00000 0.00000 -0.05841
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30 13D+2 0.00000 0.00000 0.00000 0.09742 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 14D 0 0.00000 0.00000 0.00000 1.42028 0.00000
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33 14D+1 0.00000 0.07481 -1.18689 0.00000 0.00000
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34 14D-1 0.02583 0.00000 0.00000 0.00000 -1.98903
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35 14D+2 0.00000 0.00000 0.00000 0.16104 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 15D 0 0.00000 0.00000 0.00000 5.91278 0.00000
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38 15D+1 0.00000 1.91083 -2.64269 0.00000 0.00000
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|
39 15D-1 -12.03398 0.00000 0.00000 0.00000 -0.11170
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40 15D+2 0.00000 0.00000 0.00000 0.28909 0.00000
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41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 16F 0 0.00000 0.00000 0.00000 0.00813 0.00000
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43 16F+1 0.00000 -0.00424 -0.00485 0.00000 0.00000
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|
44 16F-1 0.00020 0.00000 0.00000 0.00000 0.00255
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|
45 16F+2 0.00000 0.00000 0.00000 0.00609 0.00000
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|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
47 16F+3 0.00000 0.00059 -0.00069 0.00000 0.00000
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48 16F-3 0.00420 0.00000 0.00000 0.00000 0.00245
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|
49 17F 0 0.00000 0.00000 0.00000 -0.03588 0.00000
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|
50 17F+1 0.00000 0.02502 0.18750 0.00000 0.00000
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|
51 17F-1 -0.11531 0.00000 0.00000 0.00000 -0.34152
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52 17F+2 0.00000 0.00000 0.00000 -0.02962 0.00000
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53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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54 17F+3 0.00000 -0.00988 -0.10066 0.00000 0.00000
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55 17F-3 0.03970 0.00000 0.00000 0.00000 -0.08497
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56 18F 0 0.00000 0.00000 0.00000 -0.09020 0.00000
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57 18F+1 0.00000 -0.20577 0.48259 0.00000 0.00000
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58 18F-1 -0.57589 0.00000 0.00000 0.00000 -0.35767
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59 18F+2 0.00000 0.00000 0.00000 -0.01559 0.00000
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60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 18F+3 0.00000 -0.02681 -0.14520 0.00000 0.00000
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62 18F-3 0.49487 0.00000 0.00000 0.00000 0.06736
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63 19G 0 0.00000 0.00000 0.00000 -0.00385 0.00000
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64 19G+1 0.00000 -0.00434 -0.00742 0.00000 0.00000
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65 19G-1 0.00677 0.00000 0.00000 0.00000 -0.00736
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66 19G+2 0.00000 0.00000 0.00000 -0.00014 0.00000
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 19G+3 0.00000 0.00558 -0.01221 0.00000 0.00000
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69 19G-3 0.00736 0.00000 0.00000 0.00000 -0.00382
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70 19G+4 0.00000 0.00000 0.00000 -0.00403 0.00000
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71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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72 20G 0 0.00000 0.00000 0.00000 -0.00169 0.00000
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73 20G+1 0.00000 0.01460 -0.09248 0.00000 0.00000
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74 20G-1 0.13220 0.00000 0.00000 0.00000 -0.08073
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75 20G+2 0.00000 0.00000 0.00000 -0.06043 0.00000
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76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 -0.02499 -0.03950 0.00000 0.00000
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|
78 20G-3 0.02109 0.00000 0.00000 0.00000 0.02347
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|
79 20G+4 0.00000 0.00000 0.00000 0.01294 0.00000
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|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
81 2 C 1S 0.00000 0.00000 0.00000 -0.00955 0.00000
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|
82 2S 0.00000 0.00000 0.00000 0.00800 0.00000
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83 3S 0.00000 0.00000 0.00000 0.07456 0.00000
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|
84 4S 0.00000 0.00000 0.00000 -3.89390 0.00000
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|
85 5S 0.00000 0.00000 0.00000 -4.98086 0.00000
|
|
86 6S 0.00000 0.00000 0.00000 7.17604 0.00000
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|
87 7PX 0.00000 0.01157 -0.06999 0.00000 0.00000
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|
88 7PY -0.02476 0.00000 0.00000 0.00000 -0.00840
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|
89 7PZ 0.00000 0.00000 0.00000 -0.00935 0.00000
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|
90 8PX 0.00000 0.02012 -0.05445 0.00000 0.00000
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|
91 8PY -0.10749 0.00000 0.00000 0.00000 0.01148
|
|
92 8PZ 0.00000 0.00000 0.00000 0.02891 0.00000
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|
93 9PX 0.00000 0.18668 -2.01821 0.00000 0.00000
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|
94 9PY 2.35395 0.00000 0.00000 0.00000 0.61530
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|
95 9PZ 0.00000 0.00000 0.00000 -0.31353 0.00000
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|
96 10PX 0.00000 1.81091 -8.96749 0.00000 0.00000
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|
97 10PY 35.11700 0.00000 0.00000 0.00000 0.80665
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|
98 10PZ 0.00000 0.00000 0.00000 -1.49326 0.00000
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|
99 11PX 0.00000 0.13293 -3.44666 0.00000 0.00000
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|
100 11PY -19.05624 0.00000 0.00000 0.00000 -3.79932
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|
101 11PZ 0.00000 0.00000 0.00000 -0.27497 0.00000
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|
102 12D 0 0.00000 0.00000 0.00000 -0.00035 0.00000
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103 12D+1 0.00000 0.00072 0.00872 0.00000 0.00000
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|
104 12D-1 -0.00099 0.00000 0.00000 0.00000 0.00214
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|
105 12D+2 0.00000 0.00000 0.00000 -0.00583 0.00000
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106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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107 13D 0 0.00000 0.00000 0.00000 0.01133 0.00000
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108 13D+1 0.00000 -0.01147 -0.03982 0.00000 0.00000
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109 13D-1 0.01069 0.00000 0.00000 0.00000 -0.05841
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110 13D+2 0.00000 0.00000 0.00000 0.09742 0.00000
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|
111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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112 14D 0 0.00000 0.00000 0.00000 1.42028 0.00000
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|
113 14D+1 0.00000 -0.07481 -1.18689 0.00000 0.00000
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|
114 14D-1 0.02583 0.00000 0.00000 0.00000 -1.98903
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|
115 14D+2 0.00000 0.00000 0.00000 0.16104 0.00000
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|
116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
117 15D 0 0.00000 0.00000 0.00000 5.91278 0.00000
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|
118 15D+1 0.00000 -1.91083 -2.64269 0.00000 0.00000
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|
119 15D-1 -12.03398 0.00000 0.00000 0.00000 -0.11170
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|
120 15D+2 0.00000 0.00000 0.00000 0.28909 0.00000
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|
121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
122 16F 0 0.00000 0.00000 0.00000 -0.00813 0.00000
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|
123 16F+1 0.00000 -0.00424 0.00485 0.00000 0.00000
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|
124 16F-1 -0.00020 0.00000 0.00000 0.00000 -0.00255
|
|
125 16F+2 0.00000 0.00000 0.00000 -0.00609 0.00000
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|
126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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127 16F+3 0.00000 0.00059 0.00069 0.00000 0.00000
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|
128 16F-3 -0.00420 0.00000 0.00000 0.00000 -0.00245
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|
129 17F 0 0.00000 0.00000 0.00000 0.03588 0.00000
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|
130 17F+1 0.00000 0.02502 -0.18750 0.00000 0.00000
|
|
131 17F-1 0.11531 0.00000 0.00000 0.00000 0.34152
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|
132 17F+2 0.00000 0.00000 0.00000 0.02962 0.00000
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|
133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
134 17F+3 0.00000 -0.00988 0.10066 0.00000 0.00000
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|
135 17F-3 -0.03970 0.00000 0.00000 0.00000 0.08497
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136 18F 0 0.00000 0.00000 0.00000 0.09020 0.00000
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|
137 18F+1 0.00000 -0.20577 -0.48259 0.00000 0.00000
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|
138 18F-1 0.57589 0.00000 0.00000 0.00000 0.35767
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|
139 18F+2 0.00000 0.00000 0.00000 0.01559 0.00000
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140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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141 18F+3 0.00000 -0.02681 0.14520 0.00000 0.00000
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|
142 18F-3 -0.49487 0.00000 0.00000 0.00000 -0.06736
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143 19G 0 0.00000 0.00000 0.00000 -0.00385 0.00000
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144 19G+1 0.00000 0.00434 -0.00742 0.00000 0.00000
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145 19G-1 0.00677 0.00000 0.00000 0.00000 -0.00736
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146 19G+2 0.00000 0.00000 0.00000 -0.00014 0.00000
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147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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148 19G+3 0.00000 -0.00558 -0.01221 0.00000 0.00000
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149 19G-3 0.00736 0.00000 0.00000 0.00000 -0.00382
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150 19G+4 0.00000 0.00000 0.00000 -0.00403 0.00000
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151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
152 20G 0 0.00000 0.00000 0.00000 -0.00169 0.00000
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153 20G+1 0.00000 -0.01460 -0.09248 0.00000 0.00000
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154 20G-1 0.13220 0.00000 0.00000 0.00000 -0.08073
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155 20G+2 0.00000 0.00000 0.00000 -0.06043 0.00000
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156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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157 20G+3 0.00000 0.02499 -0.03950 0.00000 0.00000
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158 20G-3 0.02109 0.00000 0.00000 0.00000 0.02347
|
|
159 20G+4 0.00000 0.00000 0.00000 0.01294 0.00000
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|
160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 3 H 1S -0.00012 0.00000 0.00000 0.00212 0.00119
|
|
162 2S 0.07087 0.00000 0.00000 -0.09204 -0.03108
|
|
163 3S 2.74944 0.00000 0.00000 0.61059 2.38396
|
|
164 4S 60.91176 0.00000 0.00000 -2.19666 4.07946
|
|
165 5S -9.87678 0.00000 0.00000 -0.60445 -2.35345
|
|
166 6PX 0.00000 -0.00094 0.00346 0.00000 0.00000
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167 6PY 0.00039 0.00000 0.00000 0.00296 0.00337
|
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168 6PZ 0.00267 0.00000 0.00000 0.00263 -0.00249
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169 7PX 0.00000 0.00506 -0.01866 0.00000 0.00000
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170 7PY -0.03987 0.00000 0.00000 -0.00830 -0.03662
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171 7PZ -0.05231 0.00000 0.00000 -0.01462 0.03931
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172 8PX 0.00000 -0.10123 -0.39910 0.00000 0.00000
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173 8PY -0.60129 0.00000 0.00000 -0.21749 -1.27456
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174 8PZ -0.54794 0.00000 0.00000 -0.74001 0.44384
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175 9PX 0.00000 -0.86245 -1.39020 0.00000 0.00000
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176 9PY -12.06851 0.00000 0.00000 0.75864 -3.95908
|
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177 9PZ -7.36476 0.00000 0.00000 -4.37142 1.91139
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178 10D 0 -0.00048 0.00000 0.00000 -0.00085 0.00452
|
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179 10D+1 0.00000 -0.00231 -0.00262 0.00000 0.00000
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180 10D-1 -0.00184 0.00000 0.00000 -0.00426 0.00077
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181 10D+2 0.00021 0.00000 0.00000 0.00006 0.00483
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182 10D-2 0.00000 0.00134 -0.00347 0.00000 0.00000
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183 11D 0 0.00575 0.00000 0.00000 0.02673 -0.10923
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184 11D+1 0.00000 0.01447 0.04320 0.00000 0.00000
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185 11D-1 0.05357 0.00000 0.00000 0.07431 -0.03724
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186 11D+2 -0.00800 0.00000 0.00000 -0.01900 -0.10207
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187 11D-2 0.00000 -0.00465 0.06342 0.00000 0.00000
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188 12D 0 0.01972 0.00000 0.00000 0.14693 -0.68204
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189 12D+1 0.00000 -0.04081 0.23829 0.00000 0.00000
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190 12D-1 0.12266 0.00000 0.00000 0.74200 -0.17990
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191 12D+2 0.01894 0.00000 0.00000 -0.04640 -0.56676
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192 12D-2 0.00000 0.09885 0.23631 0.00000 0.00000
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|
193 13F 0 0.00168 0.00000 0.00000 -0.00125 0.00068
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|
194 13F+1 0.00000 -0.00131 0.00173 0.00000 0.00000
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|
195 13F-1 -0.00067 0.00000 0.00000 -0.00311 0.00818
|
|
196 13F+2 0.00013 0.00000 0.00000 0.00327 0.00158
|
|
197 13F-2 0.00000 0.00129 -0.00446 0.00000 0.00000
|
|
198 13F+3 0.00000 0.00117 0.00374 0.00000 0.00000
|
|
199 13F-3 -0.00115 0.00000 0.00000 0.00217 0.00496
|
|
200 14F 0 0.02535 0.00000 0.00000 0.05547 0.01456
|
|
201 14F+1 0.00000 0.02159 -0.02288 0.00000 0.00000
|
|
202 14F-1 -0.00859 0.00000 0.00000 -0.04197 0.07896
|
|
203 14F+2 0.02017 0.00000 0.00000 0.05403 0.00490
|
|
204 14F-2 0.00000 -0.00611 -0.05020 0.00000 0.00000
|
|
205 14F+3 0.00000 -0.00781 0.02867 0.00000 0.00000
|
|
206 14F-3 -0.01577 0.00000 0.00000 0.00861 0.05182
|
|
207 4 H 1S 0.00012 0.00000 0.00000 0.00212 -0.00119
|
|
208 2S -0.07087 0.00000 0.00000 -0.09204 0.03108
|
|
209 3S -2.74944 0.00000 0.00000 0.61059 -2.38396
|
|
210 4S -60.91176 0.00000 0.00000 -2.19666 -4.07946
|
|
211 5S 9.87678 0.00000 0.00000 -0.60445 2.35345
|
|
212 6PX 0.00000 -0.00094 0.00346 0.00000 0.00000
|
|
213 6PY 0.00039 0.00000 0.00000 -0.00296 0.00337
|
|
214 6PZ -0.00267 0.00000 0.00000 0.00263 0.00249
|
|
215 7PX 0.00000 0.00506 -0.01866 0.00000 0.00000
|
|
216 7PY -0.03987 0.00000 0.00000 0.00830 -0.03662
|
|
217 7PZ 0.05231 0.00000 0.00000 -0.01462 -0.03931
|
|
218 8PX 0.00000 -0.10123 -0.39910 0.00000 0.00000
|
|
219 8PY -0.60129 0.00000 0.00000 0.21749 -1.27456
|
|
220 8PZ 0.54794 0.00000 0.00000 -0.74001 -0.44384
|
|
221 9PX 0.00000 -0.86245 -1.39020 0.00000 0.00000
|
|
222 9PY -12.06851 0.00000 0.00000 -0.75864 -3.95908
|
|
223 9PZ 7.36476 0.00000 0.00000 -4.37142 -1.91139
|
|
224 10D 0 0.00048 0.00000 0.00000 -0.00085 -0.00452
|
|
225 10D+1 0.00000 -0.00231 -0.00262 0.00000 0.00000
|
|
226 10D-1 -0.00184 0.00000 0.00000 0.00426 0.00077
|
|
227 10D+2 -0.00021 0.00000 0.00000 0.00006 -0.00483
|
|
228 10D-2 0.00000 -0.00134 0.00347 0.00000 0.00000
|
|
229 11D 0 -0.00575 0.00000 0.00000 0.02673 0.10923
|
|
230 11D+1 0.00000 0.01447 0.04320 0.00000 0.00000
|
|
231 11D-1 0.05357 0.00000 0.00000 -0.07431 -0.03724
|
|
232 11D+2 0.00800 0.00000 0.00000 -0.01900 0.10207
|
|
233 11D-2 0.00000 0.00465 -0.06342 0.00000 0.00000
|
|
234 12D 0 -0.01972 0.00000 0.00000 0.14693 0.68204
|
|
235 12D+1 0.00000 -0.04081 0.23829 0.00000 0.00000
|
|
236 12D-1 0.12266 0.00000 0.00000 -0.74200 -0.17990
|
|
237 12D+2 -0.01894 0.00000 0.00000 -0.04640 0.56676
|
|
238 12D-2 0.00000 -0.09885 -0.23631 0.00000 0.00000
|
|
239 13F 0 -0.00168 0.00000 0.00000 -0.00125 -0.00068
|
|
240 13F+1 0.00000 -0.00131 0.00173 0.00000 0.00000
|
|
241 13F-1 -0.00067 0.00000 0.00000 0.00311 0.00818
|
|
242 13F+2 -0.00013 0.00000 0.00000 0.00327 -0.00158
|
|
243 13F-2 0.00000 -0.00129 0.00446 0.00000 0.00000
|
|
244 13F+3 0.00000 0.00117 0.00374 0.00000 0.00000
|
|
245 13F-3 -0.00115 0.00000 0.00000 -0.00217 0.00496
|
|
246 14F 0 -0.02535 0.00000 0.00000 0.05547 -0.01456
|
|
247 14F+1 0.00000 0.02159 -0.02288 0.00000 0.00000
|
|
248 14F-1 -0.00859 0.00000 0.00000 0.04197 0.07896
|
|
249 14F+2 -0.02017 0.00000 0.00000 0.05403 -0.00490
|
|
250 14F-2 0.00000 0.00611 0.05020 0.00000 0.00000
|
|
251 14F+3 0.00000 -0.00781 0.02867 0.00000 0.00000
|
|
252 14F-3 -0.01577 0.00000 0.00000 -0.00861 0.05182
|
|
253 5 H 1S 0.00012 0.00000 0.00000 0.00212 -0.00119
|
|
254 2S -0.07087 0.00000 0.00000 -0.09204 0.03108
|
|
255 3S -2.74944 0.00000 0.00000 0.61059 -2.38396
|
|
256 4S -60.91176 0.00000 0.00000 -2.19666 -4.07946
|
|
257 5S 9.87678 0.00000 0.00000 -0.60445 2.35345
|
|
258 6PX 0.00000 -0.00094 -0.00346 0.00000 0.00000
|
|
259 6PY -0.00039 0.00000 0.00000 0.00296 -0.00337
|
|
260 6PZ 0.00267 0.00000 0.00000 -0.00263 -0.00249
|
|
261 7PX 0.00000 0.00506 0.01866 0.00000 0.00000
|
|
262 7PY 0.03987 0.00000 0.00000 -0.00830 0.03662
|
|
263 7PZ -0.05231 0.00000 0.00000 0.01462 0.03931
|
|
264 8PX 0.00000 -0.10123 0.39910 0.00000 0.00000
|
|
265 8PY 0.60129 0.00000 0.00000 -0.21749 1.27456
|
|
266 8PZ -0.54794 0.00000 0.00000 0.74001 0.44384
|
|
267 9PX 0.00000 -0.86245 1.39020 0.00000 0.00000
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|
268 9PY 12.06851 0.00000 0.00000 0.75864 3.95908
|
|
269 9PZ -7.36476 0.00000 0.00000 4.37142 1.91139
|
|
270 10D 0 0.00048 0.00000 0.00000 -0.00085 -0.00452
|
|
271 10D+1 0.00000 0.00231 -0.00262 0.00000 0.00000
|
|
272 10D-1 -0.00184 0.00000 0.00000 0.00426 0.00077
|
|
273 10D+2 -0.00021 0.00000 0.00000 0.00006 -0.00483
|
|
274 10D-2 0.00000 0.00134 0.00347 0.00000 0.00000
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|
275 11D 0 -0.00575 0.00000 0.00000 0.02673 0.10923
|
|
276 11D+1 0.00000 -0.01447 0.04320 0.00000 0.00000
|
|
277 11D-1 0.05357 0.00000 0.00000 -0.07431 -0.03724
|
|
278 11D+2 0.00800 0.00000 0.00000 -0.01900 0.10207
|
|
279 11D-2 0.00000 -0.00465 -0.06342 0.00000 0.00000
|
|
280 12D 0 -0.01972 0.00000 0.00000 0.14693 0.68204
|
|
281 12D+1 0.00000 0.04081 0.23829 0.00000 0.00000
|
|
282 12D-1 0.12266 0.00000 0.00000 -0.74200 -0.17990
|
|
283 12D+2 -0.01894 0.00000 0.00000 -0.04640 0.56676
|
|
284 12D-2 0.00000 0.09885 -0.23631 0.00000 0.00000
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|
285 13F 0 0.00168 0.00000 0.00000 0.00125 0.00068
|
|
286 13F+1 0.00000 -0.00131 -0.00173 0.00000 0.00000
|
|
287 13F-1 0.00067 0.00000 0.00000 -0.00311 -0.00818
|
|
288 13F+2 0.00013 0.00000 0.00000 -0.00327 0.00158
|
|
289 13F-2 0.00000 -0.00129 -0.00446 0.00000 0.00000
|
|
290 13F+3 0.00000 0.00117 -0.00374 0.00000 0.00000
|
|
291 13F-3 0.00115 0.00000 0.00000 0.00217 -0.00496
|
|
292 14F 0 0.02535 0.00000 0.00000 -0.05547 0.01456
|
|
293 14F+1 0.00000 0.02159 0.02288 0.00000 0.00000
|
|
294 14F-1 0.00859 0.00000 0.00000 -0.04197 -0.07896
|
|
295 14F+2 0.02017 0.00000 0.00000 -0.05403 0.00490
|
|
296 14F-2 0.00000 0.00611 -0.05020 0.00000 0.00000
|
|
297 14F+3 0.00000 -0.00781 -0.02867 0.00000 0.00000
|
|
298 14F-3 0.01577 0.00000 0.00000 0.00861 -0.05182
|
|
299 6 H 1S -0.00012 0.00000 0.00000 0.00212 0.00119
|
|
300 2S 0.07087 0.00000 0.00000 -0.09204 -0.03108
|
|
301 3S 2.74944 0.00000 0.00000 0.61059 2.38396
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|
302 4S 60.91176 0.00000 0.00000 -2.19666 4.07946
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|
303 5S -9.87678 0.00000 0.00000 -0.60445 -2.35345
|
|
304 6PX 0.00000 -0.00094 -0.00346 0.00000 0.00000
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|
305 6PY -0.00039 0.00000 0.00000 -0.00296 -0.00337
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|
306 6PZ -0.00267 0.00000 0.00000 -0.00263 0.00249
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|
307 7PX 0.00000 0.00506 0.01866 0.00000 0.00000
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|
308 7PY 0.03987 0.00000 0.00000 0.00830 0.03662
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|
309 7PZ 0.05231 0.00000 0.00000 0.01462 -0.03931
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|
310 8PX 0.00000 -0.10123 0.39910 0.00000 0.00000
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|
311 8PY 0.60129 0.00000 0.00000 0.21749 1.27456
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|
312 8PZ 0.54794 0.00000 0.00000 0.74001 -0.44384
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|
313 9PX 0.00000 -0.86245 1.39020 0.00000 0.00000
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|
314 9PY 12.06851 0.00000 0.00000 -0.75864 3.95908
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|
315 9PZ 7.36476 0.00000 0.00000 4.37142 -1.91139
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|
316 10D 0 -0.00048 0.00000 0.00000 -0.00085 0.00452
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317 10D+1 0.00000 0.00231 -0.00262 0.00000 0.00000
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|
318 10D-1 -0.00184 0.00000 0.00000 -0.00426 0.00077
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|
319 10D+2 0.00021 0.00000 0.00000 0.00006 0.00483
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|
320 10D-2 0.00000 -0.00134 -0.00347 0.00000 0.00000
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|
321 11D 0 0.00575 0.00000 0.00000 0.02673 -0.10923
|
|
322 11D+1 0.00000 -0.01447 0.04320 0.00000 0.00000
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|
323 11D-1 0.05357 0.00000 0.00000 0.07431 -0.03724
|
|
324 11D+2 -0.00800 0.00000 0.00000 -0.01900 -0.10207
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325 11D-2 0.00000 0.00465 0.06342 0.00000 0.00000
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326 12D 0 0.01972 0.00000 0.00000 0.14693 -0.68204
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|
327 12D+1 0.00000 0.04081 0.23829 0.00000 0.00000
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328 12D-1 0.12266 0.00000 0.00000 0.74200 -0.17990
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|
329 12D+2 0.01894 0.00000 0.00000 -0.04640 -0.56676
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|
330 12D-2 0.00000 -0.09885 0.23631 0.00000 0.00000
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|
331 13F 0 -0.00168 0.00000 0.00000 0.00125 -0.00068
|
|
332 13F+1 0.00000 -0.00131 -0.00173 0.00000 0.00000
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|
333 13F-1 0.00067 0.00000 0.00000 0.00311 -0.00818
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|
334 13F+2 -0.00013 0.00000 0.00000 -0.00327 -0.00158
|
|
335 13F-2 0.00000 0.00129 0.00446 0.00000 0.00000
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336 13F+3 0.00000 0.00117 -0.00374 0.00000 0.00000
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337 13F-3 0.00115 0.00000 0.00000 -0.00217 -0.00496
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|
338 14F 0 -0.02535 0.00000 0.00000 -0.05547 -0.01456
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|
339 14F+1 0.00000 0.02159 0.02288 0.00000 0.00000
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|
340 14F-1 0.00859 0.00000 0.00000 0.04197 -0.07896
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|
341 14F+2 -0.02017 0.00000 0.00000 -0.05403 -0.00490
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|
342 14F-2 0.00000 -0.00611 0.05020 0.00000 0.00000
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|
343 14F+3 0.00000 -0.00781 -0.02867 0.00000 0.00000
|
|
344 14F-3 0.01577 0.00000 0.00000 -0.00861 -0.05182
|
|
36 37 38 39 40
|
|
(B2U)--V (AG)--V (B2G)--V (B3G)--V (B1G)--V
|
|
Eigenvalues -- 0.33553 0.34134 0.34327 0.35858 0.35931
|
|
1 1 C 1S 0.00000 -0.03206 0.00000 0.00000 0.00000
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|
2 2S 0.00000 0.04965 0.00000 0.00000 0.00000
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|
3 3S 0.00000 -0.29397 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.95447 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 31.75303 0.00000 0.00000 0.00000
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|
6 6S 0.00000 7.75511 0.00000 0.00000 0.00000
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|
7 7PX 0.00000 0.00000 -0.00875 0.00000 0.00000
|
|
8 7PY -0.04859 0.00000 0.00000 0.03113 0.00000
|
|
9 7PZ 0.00000 0.03146 0.00000 0.00000 0.00000
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|
10 8PX 0.00000 0.00000 -0.00862 0.00000 0.00000
|
|
11 8PY -0.11261 0.00000 0.00000 -0.03899 0.00000
|
|
12 8PZ 0.00000 0.04208 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.17458 0.00000 0.00000
|
|
14 9PY -2.72598 0.00000 0.00000 3.46290 0.00000
|
|
15 9PZ 0.00000 2.61165 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 -1.53244 0.00000 0.00000
|
|
17 10PY -17.42930 0.00000 0.00000 26.80880 0.00000
|
|
18 10PZ 0.00000 6.05985 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 -0.46572 0.00000 0.00000
|
|
20 11PY -2.20664 0.00000 0.00000 8.23434 0.00000
|
|
21 11PZ 0.00000 1.33931 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00500 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 -0.00576 0.00000 0.00000
|
|
24 12D-1 0.00879 0.00000 0.00000 0.00342 0.00000
|
|
25 12D+2 0.00000 0.00916 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00452
|
|
27 13D 0 0.00000 -0.04117 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.05042 0.00000 0.00000
|
|
29 13D-1 -0.08382 0.00000 0.00000 -0.01505 0.00000
|
|
30 13D+2 0.00000 -0.14992 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 -0.06658
|
|
32 14D 0 0.00000 0.20931 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 2.45268 0.00000 0.00000
|
|
34 14D-1 -2.64585 0.00000 0.00000 -1.20791 0.00000
|
|
35 14D+2 0.00000 -2.07946 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 -0.91670
|
|
37 15D 0 0.00000 -3.64009 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 6.21704 0.00000 0.00000
|
|
39 15D-1 -3.90168 0.00000 0.00000 -11.12291 0.00000
|
|
40 15D+2 0.00000 -2.37164 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 -3.47574
|
|
42 16F 0 0.00000 -0.00358 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00281 0.00000 0.00000
|
|
44 16F-1 -0.00563 0.00000 0.00000 -0.00514 0.00000
|
|
45 16F+2 0.00000 -0.00900 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00050
|
|
47 16F+3 0.00000 0.00000 -0.00073 0.00000 0.00000
|
|
48 16F-3 0.00663 0.00000 0.00000 -0.00214 0.00000
|
|
49 17F 0 0.00000 -0.11960 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 -0.04748 0.00000 0.00000
|
|
51 17F-1 -0.04312 0.00000 0.00000 0.36356 0.00000
|
|
52 17F+2 0.00000 -0.18503 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 -0.05914
|
|
54 17F+3 0.00000 0.00000 -0.07840 0.00000 0.00000
|
|
55 17F-3 0.03532 0.00000 0.00000 -0.08895 0.00000
|
|
56 18F 0 0.00000 -0.98483 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 -0.48514 0.00000 0.00000
|
|
58 18F-1 -1.41249 0.00000 0.00000 0.90812 0.00000
|
|
59 18F+2 0.00000 -0.85679 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 -0.33536
|
|
61 18F+3 0.00000 0.00000 -0.43428 0.00000 0.00000
|
|
62 18F-3 0.23607 0.00000 0.00000 -0.39073 0.00000
|
|
63 19G 0 0.00000 -0.00657 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 -0.00069 0.00000 0.00000
|
|
65 19G-1 0.00978 0.00000 0.00000 -0.01695 0.00000
|
|
66 19G+2 0.00000 -0.00833 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 -0.00148
|
|
68 19G+3 0.00000 0.00000 0.00101 0.00000 0.00000
|
|
69 19G-3 0.00674 0.00000 0.00000 -0.00940 0.00000
|
|
70 19G+4 0.00000 0.00837 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 -0.00291
|
|
72 20G 0 0.00000 -0.02417 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.02575 0.00000 0.00000
|
|
74 20G-1 -0.09439 0.00000 0.00000 -0.17188 0.00000
|
|
75 20G+2 0.00000 -0.04242 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 -0.01034
|
|
77 20G+3 0.00000 0.00000 -0.13221 0.00000 0.00000
|
|
78 20G-3 -0.00877 0.00000 0.00000 -0.08986 0.00000
|
|
79 20G+4 0.00000 0.00298 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.03329
|
|
81 2 C 1S 0.00000 -0.03206 0.00000 0.00000 0.00000
|
|
82 2S 0.00000 0.04965 0.00000 0.00000 0.00000
|
|
83 3S 0.00000 -0.29397 0.00000 0.00000 0.00000
|
|
84 4S 0.00000 0.95447 0.00000 0.00000 0.00000
|
|
85 5S 0.00000 31.75303 0.00000 0.00000 0.00000
|
|
86 6S 0.00000 7.75511 0.00000 0.00000 0.00000
|
|
87 7PX 0.00000 0.00000 0.00875 0.00000 0.00000
|
|
88 7PY -0.04859 0.00000 0.00000 -0.03113 0.00000
|
|
89 7PZ 0.00000 -0.03146 0.00000 0.00000 0.00000
|
|
90 8PX 0.00000 0.00000 0.00862 0.00000 0.00000
|
|
91 8PY -0.11261 0.00000 0.00000 0.03899 0.00000
|
|
92 8PZ 0.00000 -0.04208 0.00000 0.00000 0.00000
|
|
93 9PX 0.00000 0.00000 -0.17458 0.00000 0.00000
|
|
94 9PY -2.72598 0.00000 0.00000 -3.46290 0.00000
|
|
95 9PZ 0.00000 -2.61165 0.00000 0.00000 0.00000
|
|
96 10PX 0.00000 0.00000 1.53244 0.00000 0.00000
|
|
97 10PY -17.42930 0.00000 0.00000 -26.80880 0.00000
|
|
98 10PZ 0.00000 -6.05985 0.00000 0.00000 0.00000
|
|
99 11PX 0.00000 0.00000 0.46572 0.00000 0.00000
|
|
100 11PY -2.20664 0.00000 0.00000 -8.23434 0.00000
|
|
101 11PZ 0.00000 -1.33931 0.00000 0.00000 0.00000
|
|
102 12D 0 0.00000 0.00500 0.00000 0.00000 0.00000
|
|
103 12D+1 0.00000 0.00000 -0.00576 0.00000 0.00000
|
|
104 12D-1 -0.00879 0.00000 0.00000 0.00342 0.00000
|
|
105 12D+2 0.00000 0.00916 0.00000 0.00000 0.00000
|
|
106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00452
|
|
107 13D 0 0.00000 -0.04117 0.00000 0.00000 0.00000
|
|
108 13D+1 0.00000 0.00000 0.05042 0.00000 0.00000
|
|
109 13D-1 0.08382 0.00000 0.00000 -0.01505 0.00000
|
|
110 13D+2 0.00000 -0.14992 0.00000 0.00000 0.00000
|
|
111 13D-2 0.00000 0.00000 0.00000 0.00000 -0.06658
|
|
112 14D 0 0.00000 0.20931 0.00000 0.00000 0.00000
|
|
113 14D+1 0.00000 0.00000 2.45268 0.00000 0.00000
|
|
114 14D-1 2.64585 0.00000 0.00000 -1.20791 0.00000
|
|
115 14D+2 0.00000 -2.07946 0.00000 0.00000 0.00000
|
|
116 14D-2 0.00000 0.00000 0.00000 0.00000 -0.91670
|
|
117 15D 0 0.00000 -3.64009 0.00000 0.00000 0.00000
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118 15D+1 0.00000 0.00000 6.21704 0.00000 0.00000
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119 15D-1 3.90168 0.00000 0.00000 -11.12291 0.00000
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120 15D+2 0.00000 -2.37164 0.00000 0.00000 0.00000
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121 15D-2 0.00000 0.00000 0.00000 0.00000 -3.47574
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122 16F 0 0.00000 0.00358 0.00000 0.00000 0.00000
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123 16F+1 0.00000 0.00000 -0.00281 0.00000 0.00000
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124 16F-1 -0.00563 0.00000 0.00000 0.00514 0.00000
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125 16F+2 0.00000 0.00900 0.00000 0.00000 0.00000
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126 16F-2 0.00000 0.00000 0.00000 0.00000 -0.00050
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127 16F+3 0.00000 0.00000 0.00073 0.00000 0.00000
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128 16F-3 0.00663 0.00000 0.00000 0.00214 0.00000
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129 17F 0 0.00000 0.11960 0.00000 0.00000 0.00000
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130 17F+1 0.00000 0.00000 0.04748 0.00000 0.00000
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131 17F-1 -0.04312 0.00000 0.00000 -0.36356 0.00000
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132 17F+2 0.00000 0.18503 0.00000 0.00000 0.00000
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133 17F-2 0.00000 0.00000 0.00000 0.00000 0.05914
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134 17F+3 0.00000 0.00000 0.07840 0.00000 0.00000
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135 17F-3 0.03532 0.00000 0.00000 0.08895 0.00000
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136 18F 0 0.00000 0.98483 0.00000 0.00000 0.00000
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137 18F+1 0.00000 0.00000 0.48514 0.00000 0.00000
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138 18F-1 -1.41249 0.00000 0.00000 -0.90812 0.00000
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139 18F+2 0.00000 0.85679 0.00000 0.00000 0.00000
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140 18F-2 0.00000 0.00000 0.00000 0.00000 0.33536
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141 18F+3 0.00000 0.00000 0.43428 0.00000 0.00000
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142 18F-3 0.23607 0.00000 0.00000 0.39073 0.00000
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143 19G 0 0.00000 -0.00657 0.00000 0.00000 0.00000
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144 19G+1 0.00000 0.00000 -0.00069 0.00000 0.00000
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145 19G-1 -0.00978 0.00000 0.00000 -0.01695 0.00000
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146 19G+2 0.00000 -0.00833 0.00000 0.00000 0.00000
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147 19G-2 0.00000 0.00000 0.00000 0.00000 -0.00148
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148 19G+3 0.00000 0.00000 0.00101 0.00000 0.00000
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149 19G-3 -0.00674 0.00000 0.00000 -0.00940 0.00000
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150 19G+4 0.00000 0.00837 0.00000 0.00000 0.00000
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151 19G-4 0.00000 0.00000 0.00000 0.00000 -0.00291
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152 20G 0 0.00000 -0.02417 0.00000 0.00000 0.00000
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153 20G+1 0.00000 0.00000 0.02575 0.00000 0.00000
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154 20G-1 0.09439 0.00000 0.00000 -0.17188 0.00000
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|
155 20G+2 0.00000 -0.04242 0.00000 0.00000 0.00000
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|
156 20G-2 0.00000 0.00000 0.00000 0.00000 -0.01034
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157 20G+3 0.00000 0.00000 -0.13221 0.00000 0.00000
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|
158 20G-3 0.00877 0.00000 0.00000 -0.08986 0.00000
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159 20G+4 0.00000 0.00298 0.00000 0.00000 0.00000
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|
160 20G-4 0.00000 0.00000 0.00000 0.00000 0.03329
|
|
161 3 H 1S 0.00553 0.00191 0.00000 0.00875 0.00000
|
|
162 2S -0.04829 -0.05931 0.00000 -0.13046 0.00000
|
|
163 3S 5.47282 -6.20379 0.00000 -2.67671 0.00000
|
|
164 4S 25.79007 -14.73938 0.00000 -9.96585 0.00000
|
|
165 5S 2.95568 -1.22327 0.00000 -6.06582 0.00000
|
|
166 6PX 0.00000 0.00000 -0.00023 0.00000 0.00523
|
|
167 6PY 0.00709 -0.01257 0.00000 -0.01008 0.00000
|
|
168 6PZ 0.00616 -0.00413 0.00000 -0.00716 0.00000
|
|
169 7PX 0.00000 0.00000 -0.01374 0.00000 -0.03283
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|
170 7PY -0.05521 0.12047 0.00000 0.11559 0.00000
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|
171 7PZ -0.02987 0.05450 0.00000 0.07358 0.00000
|
|
172 8PX 0.00000 0.00000 -0.95322 0.00000 0.68778
|
|
173 8PY -1.71559 1.45319 0.00000 0.46580 0.00000
|
|
174 8PZ -0.22157 0.93030 0.00000 0.30395 0.00000
|
|
175 9PX 0.00000 0.00000 -5.10303 0.00000 4.65363
|
|
176 9PY -5.62516 1.32509 0.00000 3.61586 0.00000
|
|
177 9PZ -1.71580 3.66016 0.00000 6.01091 0.00000
|
|
178 10D 0 -0.00001 0.00025 0.00000 -0.00009 0.00000
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|
179 10D+1 0.00000 0.00000 -0.00193 0.00000 0.00067
|
|
180 10D-1 0.00014 -0.00025 0.00000 0.00010 0.00000
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|
181 10D+2 0.00182 -0.00186 0.00000 0.00119 0.00000
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182 10D-2 0.00000 0.00000 -0.00609 0.00000 0.00324
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183 11D 0 -0.01440 0.01740 0.00000 0.02169 0.00000
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|
184 11D+1 0.00000 0.00000 0.03608 0.00000 -0.01778
|
|
185 11D-1 0.04351 -0.08183 0.00000 -0.03946 0.00000
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186 11D+2 -0.06913 0.07962 0.00000 0.02476 0.00000
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187 11D-2 0.00000 0.00000 0.08192 0.00000 -0.04368
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188 12D 0 -0.00476 0.12491 0.00000 -0.17139 0.00000
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189 12D+1 0.00000 0.00000 0.30004 0.00000 -0.38467
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190 12D-1 -0.07067 -0.34808 0.00000 -0.07205 0.00000
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191 12D+2 -0.04725 -0.08342 0.00000 0.14839 0.00000
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|
192 12D-2 0.00000 0.00000 0.69795 0.00000 -0.52373
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193 13F 0 0.00247 -0.00312 0.00000 -0.00230 0.00000
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194 13F+1 0.00000 0.00000 -0.00086 0.00000 0.00080
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195 13F-1 -0.00112 0.00117 0.00000 -0.00216 0.00000
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|
196 13F+2 0.00288 -0.00559 0.00000 0.00070 0.00000
|
|
197 13F-2 0.00000 0.00000 -0.00234 0.00000 0.00103
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|
198 13F+3 0.00000 0.00000 0.00133 0.00000 -0.00279
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|
199 13F-3 0.00531 -0.00283 0.00000 0.00119 0.00000
|
|
200 14F 0 -0.03284 -0.00578 0.00000 -0.00162 0.00000
|
|
201 14F+1 0.00000 0.00000 0.03438 0.00000 0.00114
|
|
202 14F-1 -0.00921 0.01331 0.00000 0.00356 0.00000
|
|
203 14F+2 0.00706 0.00665 0.00000 -0.01727 0.00000
|
|
204 14F-2 0.00000 0.00000 -0.03305 0.00000 0.04851
|
|
205 14F+3 0.00000 0.00000 0.05664 0.00000 -0.03194
|
|
206 14F-3 -0.05007 0.01707 0.00000 -0.02064 0.00000
|
|
207 4 H 1S -0.00553 0.00191 0.00000 -0.00875 0.00000
|
|
208 2S 0.04829 -0.05931 0.00000 0.13046 0.00000
|
|
209 3S -5.47282 -6.20379 0.00000 2.67671 0.00000
|
|
210 4S -25.79007 -14.73938 0.00000 9.96585 0.00000
|
|
211 5S -2.95568 -1.22327 0.00000 6.06582 0.00000
|
|
212 6PX 0.00000 0.00000 -0.00023 0.00000 -0.00523
|
|
213 6PY 0.00709 0.01257 0.00000 -0.01008 0.00000
|
|
214 6PZ -0.00616 -0.00413 0.00000 0.00716 0.00000
|
|
215 7PX 0.00000 0.00000 -0.01374 0.00000 0.03283
|
|
216 7PY -0.05521 -0.12047 0.00000 0.11559 0.00000
|
|
217 7PZ 0.02987 0.05450 0.00000 -0.07358 0.00000
|
|
218 8PX 0.00000 0.00000 -0.95322 0.00000 -0.68778
|
|
219 8PY -1.71559 -1.45319 0.00000 0.46580 0.00000
|
|
220 8PZ 0.22157 0.93030 0.00000 -0.30395 0.00000
|
|
221 9PX 0.00000 0.00000 -5.10303 0.00000 -4.65363
|
|
222 9PY -5.62516 -1.32509 0.00000 3.61586 0.00000
|
|
223 9PZ 1.71580 3.66016 0.00000 -6.01091 0.00000
|
|
224 10D 0 0.00001 0.00025 0.00000 0.00009 0.00000
|
|
225 10D+1 0.00000 0.00000 -0.00193 0.00000 -0.00067
|
|
226 10D-1 0.00014 0.00025 0.00000 0.00010 0.00000
|
|
227 10D+2 -0.00182 -0.00186 0.00000 -0.00119 0.00000
|
|
228 10D-2 0.00000 0.00000 0.00609 0.00000 0.00324
|
|
229 11D 0 0.01440 0.01740 0.00000 -0.02169 0.00000
|
|
230 11D+1 0.00000 0.00000 0.03608 0.00000 0.01778
|
|
231 11D-1 0.04351 0.08183 0.00000 -0.03946 0.00000
|
|
232 11D+2 0.06913 0.07962 0.00000 -0.02476 0.00000
|
|
233 11D-2 0.00000 0.00000 -0.08192 0.00000 -0.04368
|
|
234 12D 0 0.00476 0.12491 0.00000 0.17139 0.00000
|
|
235 12D+1 0.00000 0.00000 0.30004 0.00000 0.38467
|
|
236 12D-1 -0.07067 0.34808 0.00000 -0.07205 0.00000
|
|
237 12D+2 0.04725 -0.08342 0.00000 -0.14839 0.00000
|
|
238 12D-2 0.00000 0.00000 -0.69795 0.00000 -0.52373
|
|
239 13F 0 -0.00247 -0.00312 0.00000 0.00230 0.00000
|
|
240 13F+1 0.00000 0.00000 -0.00086 0.00000 -0.00080
|
|
241 13F-1 -0.00112 -0.00117 0.00000 -0.00216 0.00000
|
|
242 13F+2 -0.00288 -0.00559 0.00000 -0.00070 0.00000
|
|
243 13F-2 0.00000 0.00000 0.00234 0.00000 0.00103
|
|
244 13F+3 0.00000 0.00000 0.00133 0.00000 0.00279
|
|
245 13F-3 0.00531 0.00283 0.00000 0.00119 0.00000
|
|
246 14F 0 0.03284 -0.00578 0.00000 0.00162 0.00000
|
|
247 14F+1 0.00000 0.00000 0.03438 0.00000 -0.00114
|
|
248 14F-1 -0.00921 -0.01331 0.00000 0.00356 0.00000
|
|
249 14F+2 -0.00706 0.00665 0.00000 0.01727 0.00000
|
|
250 14F-2 0.00000 0.00000 0.03305 0.00000 0.04851
|
|
251 14F+3 0.00000 0.00000 0.05664 0.00000 0.03194
|
|
252 14F-3 -0.05007 -0.01707 0.00000 -0.02064 0.00000
|
|
253 5 H 1S 0.00553 0.00191 0.00000 -0.00875 0.00000
|
|
254 2S -0.04829 -0.05931 0.00000 0.13046 0.00000
|
|
255 3S 5.47282 -6.20379 0.00000 2.67671 0.00000
|
|
256 4S 25.79007 -14.73938 0.00000 9.96585 0.00000
|
|
257 5S 2.95568 -1.22327 0.00000 6.06582 0.00000
|
|
258 6PX 0.00000 0.00000 0.00023 0.00000 0.00523
|
|
259 6PY 0.00709 -0.01257 0.00000 0.01008 0.00000
|
|
260 6PZ -0.00616 0.00413 0.00000 -0.00716 0.00000
|
|
261 7PX 0.00000 0.00000 0.01374 0.00000 -0.03283
|
|
262 7PY -0.05521 0.12047 0.00000 -0.11559 0.00000
|
|
263 7PZ 0.02987 -0.05450 0.00000 0.07358 0.00000
|
|
264 8PX 0.00000 0.00000 0.95322 0.00000 0.68778
|
|
265 8PY -1.71559 1.45319 0.00000 -0.46580 0.00000
|
|
266 8PZ 0.22157 -0.93030 0.00000 0.30395 0.00000
|
|
267 9PX 0.00000 0.00000 5.10303 0.00000 4.65363
|
|
268 9PY -5.62516 1.32509 0.00000 -3.61586 0.00000
|
|
269 9PZ 1.71580 -3.66016 0.00000 6.01091 0.00000
|
|
270 10D 0 -0.00001 0.00025 0.00000 0.00009 0.00000
|
|
271 10D+1 0.00000 0.00000 -0.00193 0.00000 -0.00067
|
|
272 10D-1 -0.00014 0.00025 0.00000 0.00010 0.00000
|
|
273 10D+2 0.00182 -0.00186 0.00000 -0.00119 0.00000
|
|
274 10D-2 0.00000 0.00000 0.00609 0.00000 0.00324
|
|
275 11D 0 -0.01440 0.01740 0.00000 -0.02169 0.00000
|
|
276 11D+1 0.00000 0.00000 0.03608 0.00000 0.01778
|
|
277 11D-1 -0.04351 0.08183 0.00000 -0.03946 0.00000
|
|
278 11D+2 -0.06913 0.07962 0.00000 -0.02476 0.00000
|
|
279 11D-2 0.00000 0.00000 -0.08192 0.00000 -0.04368
|
|
280 12D 0 -0.00476 0.12491 0.00000 0.17139 0.00000
|
|
281 12D+1 0.00000 0.00000 0.30004 0.00000 0.38467
|
|
282 12D-1 0.07067 0.34808 0.00000 -0.07205 0.00000
|
|
283 12D+2 -0.04725 -0.08342 0.00000 -0.14839 0.00000
|
|
284 12D-2 0.00000 0.00000 -0.69795 0.00000 -0.52373
|
|
285 13F 0 -0.00247 0.00312 0.00000 -0.00230 0.00000
|
|
286 13F+1 0.00000 0.00000 0.00086 0.00000 0.00080
|
|
287 13F-1 -0.00112 0.00117 0.00000 0.00216 0.00000
|
|
288 13F+2 -0.00288 0.00559 0.00000 0.00070 0.00000
|
|
289 13F-2 0.00000 0.00000 -0.00234 0.00000 -0.00103
|
|
290 13F+3 0.00000 0.00000 -0.00133 0.00000 -0.00279
|
|
291 13F-3 0.00531 -0.00283 0.00000 -0.00119 0.00000
|
|
292 14F 0 0.03284 0.00578 0.00000 -0.00162 0.00000
|
|
293 14F+1 0.00000 0.00000 -0.03438 0.00000 0.00114
|
|
294 14F-1 -0.00921 0.01331 0.00000 -0.00356 0.00000
|
|
295 14F+2 -0.00706 -0.00665 0.00000 -0.01727 0.00000
|
|
296 14F-2 0.00000 0.00000 -0.03305 0.00000 -0.04851
|
|
297 14F+3 0.00000 0.00000 -0.05664 0.00000 -0.03194
|
|
298 14F-3 -0.05007 0.01707 0.00000 0.02064 0.00000
|
|
299 6 H 1S -0.00553 0.00191 0.00000 0.00875 0.00000
|
|
300 2S 0.04829 -0.05931 0.00000 -0.13046 0.00000
|
|
301 3S -5.47282 -6.20379 0.00000 -2.67671 0.00000
|
|
302 4S -25.79007 -14.73938 0.00000 -9.96585 0.00000
|
|
303 5S -2.95568 -1.22327 0.00000 -6.06582 0.00000
|
|
304 6PX 0.00000 0.00000 0.00023 0.00000 -0.00523
|
|
305 6PY 0.00709 0.01257 0.00000 0.01008 0.00000
|
|
306 6PZ 0.00616 0.00413 0.00000 0.00716 0.00000
|
|
307 7PX 0.00000 0.00000 0.01374 0.00000 0.03283
|
|
308 7PY -0.05521 -0.12047 0.00000 -0.11559 0.00000
|
|
309 7PZ -0.02987 -0.05450 0.00000 -0.07358 0.00000
|
|
310 8PX 0.00000 0.00000 0.95322 0.00000 -0.68778
|
|
311 8PY -1.71559 -1.45319 0.00000 -0.46580 0.00000
|
|
312 8PZ -0.22157 -0.93030 0.00000 -0.30395 0.00000
|
|
313 9PX 0.00000 0.00000 5.10303 0.00000 -4.65363
|
|
314 9PY -5.62516 -1.32509 0.00000 -3.61586 0.00000
|
|
315 9PZ -1.71580 -3.66016 0.00000 -6.01091 0.00000
|
|
316 10D 0 0.00001 0.00025 0.00000 -0.00009 0.00000
|
|
317 10D+1 0.00000 0.00000 -0.00193 0.00000 0.00067
|
|
318 10D-1 -0.00014 -0.00025 0.00000 0.00010 0.00000
|
|
319 10D+2 -0.00182 -0.00186 0.00000 0.00119 0.00000
|
|
320 10D-2 0.00000 0.00000 -0.00609 0.00000 0.00324
|
|
321 11D 0 0.01440 0.01740 0.00000 0.02169 0.00000
|
|
322 11D+1 0.00000 0.00000 0.03608 0.00000 -0.01778
|
|
323 11D-1 -0.04351 -0.08183 0.00000 -0.03946 0.00000
|
|
324 11D+2 0.06913 0.07962 0.00000 0.02476 0.00000
|
|
325 11D-2 0.00000 0.00000 0.08192 0.00000 -0.04368
|
|
326 12D 0 0.00476 0.12491 0.00000 -0.17139 0.00000
|
|
327 12D+1 0.00000 0.00000 0.30004 0.00000 -0.38467
|
|
328 12D-1 0.07067 -0.34808 0.00000 -0.07205 0.00000
|
|
329 12D+2 0.04725 -0.08342 0.00000 0.14839 0.00000
|
|
330 12D-2 0.00000 0.00000 0.69795 0.00000 -0.52373
|
|
331 13F 0 0.00247 0.00312 0.00000 0.00230 0.00000
|
|
332 13F+1 0.00000 0.00000 0.00086 0.00000 -0.00080
|
|
333 13F-1 -0.00112 -0.00117 0.00000 0.00216 0.00000
|
|
334 13F+2 0.00288 0.00559 0.00000 -0.00070 0.00000
|
|
335 13F-2 0.00000 0.00000 0.00234 0.00000 -0.00103
|
|
336 13F+3 0.00000 0.00000 -0.00133 0.00000 0.00279
|
|
337 13F-3 0.00531 0.00283 0.00000 -0.00119 0.00000
|
|
338 14F 0 -0.03284 0.00578 0.00000 0.00162 0.00000
|
|
339 14F+1 0.00000 0.00000 -0.03438 0.00000 -0.00114
|
|
340 14F-1 -0.00921 -0.01331 0.00000 -0.00356 0.00000
|
|
341 14F+2 0.00706 -0.00665 0.00000 0.01727 0.00000
|
|
342 14F-2 0.00000 0.00000 0.03305 0.00000 -0.04851
|
|
343 14F+3 0.00000 0.00000 -0.05664 0.00000 0.03194
|
|
344 14F-3 -0.05007 -0.01707 0.00000 0.02064 0.00000
|
|
41 42 43 44 45
|
|
(B1U)--V (AG)--V (B2U)--V (B1U)--V (B1U)--V
|
|
Eigenvalues -- 0.35984 0.37331 0.39552 0.41209 0.44469
|
|
1 1 C 1S -0.03185 0.00158 0.00000 -0.00103 0.01650
|
|
2 2S 0.04758 -0.01038 0.00000 -0.00646 -0.03276
|
|
3 3S -0.24937 -0.11034 0.00000 -0.26041 0.26317
|
|
4 4S 1.78967 -2.71745 0.00000 0.06367 -5.60810
|
|
5 5S 20.26886 18.30539 0.00000 34.50722 -36.98944
|
|
6 6S 55.84899 2.63589 0.00000 33.60196 46.47630
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 -0.01244 0.00000 0.00000
|
|
9 7PZ 0.02420 -0.01072 0.00000 0.00200 -0.00649
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 -0.09494 0.00000 0.00000
|
|
12 8PZ 0.00603 0.04878 0.00000 -0.01699 -0.08160
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.38122 0.00000 0.00000
|
|
15 9PZ -0.40511 -0.71755 0.00000 1.42084 -0.20415
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 5.88367 0.00000 0.00000
|
|
18 10PZ 14.88039 -0.95343 0.00000 -13.65379 5.86232
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.94023 0.00000 0.00000
|
|
21 11PZ -8.65152 -0.01440 0.00000 -5.71780 -5.83191
|
|
22 12D 0 0.00172 0.00408 0.00000 -0.01031 0.00738
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00532 0.00000 0.00000
|
|
25 12D+2 0.00738 0.00138 0.00000 -0.00045 -0.00777
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.01759 -0.09159 0.00000 0.10332 -0.09171
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.03647 0.00000 0.00000
|
|
30 13D+2 -0.09563 -0.06879 0.00000 -0.03051 0.12652
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.09936 -1.07566 0.00000 1.78833 -1.30278
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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295 14F+2 0.02354 -0.05415 -0.04802 0.04536 0.06759
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|
296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
298 14F-3 -0.02137 0.07651 0.01856 0.02956 -0.06894
|
|
299 6 H 1S 0.00418 0.00951 -0.02400 -0.00752 -0.01210
|
|
300 2S 0.04306 0.04149 -0.04503 0.04505 0.03816
|
|
301 3S 5.81533 -2.82993 1.42167 1.91097 -2.37142
|
|
302 4S 29.95972 -7.75540 8.57409 -14.30394 14.96333
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|
303 5S -1.51353 -0.21976 0.82731 -1.57419 -1.24025
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|
304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
305 6PY -0.01050 0.00188 -0.00460 -0.00778 0.00503
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|
306 6PZ -0.01069 0.00404 0.00231 -0.00061 0.00565
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|
307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
308 7PY 0.08492 -0.03449 0.04670 0.09042 -0.02061
|
|
309 7PZ 0.10847 -0.03553 0.00476 0.01182 -0.05302
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|
310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
311 8PY 0.32383 0.33299 0.34858 0.93367 -1.21409
|
|
312 8PZ 0.66513 -0.76719 -0.29652 -0.38363 -0.30775
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|
313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
314 9PY -1.58886 7.87638 1.39346 4.83881 -13.13621
|
|
315 9PZ 6.12680 -8.74542 -6.42246 -12.12891 5.79295
|
|
316 10D 0 -0.00155 0.00467 0.00310 0.00384 -0.00288
|
|
317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
318 10D-1 0.00149 -0.00092 0.00469 0.00437 0.00310
|
|
319 10D+2 -0.00292 0.00554 0.00104 0.00177 -0.00435
|
|
320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
321 11D 0 0.03290 -0.06959 -0.05150 -0.08732 0.03155
|
|
322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
323 11D-1 0.05652 -0.02640 -0.05867 -0.02401 -0.08842
|
|
324 11D+2 -0.01235 -0.04869 -0.03398 -0.06370 0.08888
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|
325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
326 12D 0 0.29438 -0.52102 -0.68993 -0.80882 0.27440
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|
327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
328 12D-1 0.00780 -0.13182 -0.44716 -0.69758 -0.60122
|
|
329 12D+2 0.62372 -0.87253 0.10215 -0.49745 0.77101
|
|
330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
331 13F 0 -0.00195 -0.00161 0.00349 -0.00309 0.00468
|
|
332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
333 13F-1 0.00023 -0.00324 -0.00219 -0.00411 0.00170
|
|
334 13F+2 -0.00208 0.00261 0.00220 -0.00266 0.00420
|
|
335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
337 13F-3 -0.00173 -0.00029 -0.00216 -0.00231 0.00386
|
|
338 14F 0 0.02363 -0.01557 -0.03143 -0.02545 0.03360
|
|
339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
340 14F-1 0.04040 -0.07975 -0.09701 -0.11424 -0.02027
|
|
341 14F+2 0.02354 -0.05415 0.04802 0.04536 0.06759
|
|
342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
344 14F-3 0.02137 -0.07651 0.01856 -0.02956 0.06894
|
|
46 47 48 49 50
|
|
(AU)--V (B3U)--V (AG)--V (B1U)--V (AG)--V
|
|
Eigenvalues -- 0.45252 0.46830 0.51548 0.51622 0.53127
|
|
1 1 C 1S 0.00000 0.00000 0.00677 -0.03289 -0.00166
|
|
2 2S 0.00000 0.00000 -0.02206 0.05491 0.00422
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|
3 3S 0.00000 0.00000 -0.13494 -0.33576 -0.12962
|
|
4 4S 0.00000 0.00000 -3.48565 3.81570 -0.52468
|
|
5 5S 0.00000 0.00000 13.35384 40.89086 19.30984
|
|
6 6S 0.00000 0.00000 0.70611 25.98222 0.48103
|
|
7 7PX 0.00000 -0.06105 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.02831 -0.02995 -0.00895
|
|
10 8PX 0.00000 -0.16103 0.00000 0.00000 0.00000
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|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.29097 -0.02198 -0.21909
|
|
13 9PX 0.00000 0.72795 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
15 9PZ 0.00000 0.00000 1.83169 -3.96610 2.08000
|
|
16 10PX 0.00000 3.93127 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 -5.00926 -32.55207 7.51108
|
|
19 11PX 0.00000 0.07631 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 -1.61464 -8.82660 1.75220
|
|
22 12D 0 0.00000 0.00000 -0.00358 -0.02391 0.00291
|
|
23 12D+1 0.00000 0.00023 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 0.00428 0.00184 0.01188
|
|
26 12D-2 -0.00379 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 -0.15335 0.18713 0.07518
|
|
28 13D+1 0.00000 0.08648 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 -0.03964 -0.07844 -0.01521
|
|
31 13D-2 0.06287 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 1.38505 1.55043 0.53501
|
|
33 14D+1 0.00000 0.49844 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 -1.67898 -0.61416 -1.26790
|
|
36 14D-2 1.70887 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.01469 5.11081 -6.62152
|
|
38 15D+1 0.00000 0.44261 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 -1.39259 3.21888 -3.64745
|
|
41 15D-2 18.97445 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.01205 -0.00630 -0.00249
|
|
43 16F+1 0.00000 -0.00492 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 -0.00261 -0.00495 -0.00381
|
|
46 16F-2 -0.00047 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00786 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 -0.19615 -0.29065 -0.07406
|
|
50 17F+1 0.00000 0.01142 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 -0.07292 -0.04390 -0.23760
|
|
53 17F-2 0.09016 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 -0.20672 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 -2.09515 0.22053 -0.79613
|
|
57 18F+1 0.00000 -0.22808 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 -1.16031 0.60256 -1.14714
|
|
60 18F-2 -1.42863 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 -0.47646 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 0.01402 0.01814 -0.01320
|
|
64 19G+1 0.00000 0.00372 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 0.00333 0.01101 -0.00906
|
|
67 19G-2 0.00053 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 -0.00637 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 -0.00095 0.00708 -0.00158
|
|
71 19G-4 -0.00661 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.02972 0.14076 -0.14301
|
|
73 20G+1 0.00000 -0.05975 0.00000 0.00000 0.00000
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|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 -0.01448 0.12152 -0.16461
|
|
76 20G-2 -0.02756 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 -0.10024 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 0.02716 0.02838 0.00571
|
|
80 20G-4 -0.02925 0.00000 0.00000 0.00000 0.00000
|
|
81 2 C 1S 0.00000 0.00000 0.00677 0.03289 -0.00166
|
|
82 2S 0.00000 0.00000 -0.02206 -0.05491 0.00422
|
|
83 3S 0.00000 0.00000 -0.13494 0.33576 -0.12962
|
|
84 4S 0.00000 0.00000 -3.48565 -3.81570 -0.52468
|
|
85 5S 0.00000 0.00000 13.35384 -40.89086 19.30984
|
|
86 6S 0.00000 0.00000 0.70611 -25.98222 0.48103
|
|
87 7PX 0.00000 -0.06105 0.00000 0.00000 0.00000
|
|
88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 7PZ 0.00000 0.00000 -0.02831 -0.02995 0.00895
|
|
90 8PX 0.00000 -0.16103 0.00000 0.00000 0.00000
|
|
91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 8PZ 0.00000 0.00000 -0.29097 -0.02198 0.21909
|
|
93 9PX 0.00000 0.72795 0.00000 0.00000 0.00000
|
|
94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 9PZ 0.00000 0.00000 -1.83169 -3.96610 -2.08000
|
|
96 10PX 0.00000 3.93127 0.00000 0.00000 0.00000
|
|
97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 10PZ 0.00000 0.00000 5.00926 -32.55207 -7.51108
|
|
99 11PX 0.00000 0.07631 0.00000 0.00000 0.00000
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|
100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 11PZ 0.00000 0.00000 1.61464 -8.82660 -1.75220
|
|
102 12D 0 0.00000 0.00000 -0.00358 0.02391 0.00291
|
|
103 12D+1 0.00000 -0.00023 0.00000 0.00000 0.00000
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|
104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 12D+2 0.00000 0.00000 0.00428 -0.00184 0.01188
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|
106 12D-2 0.00379 0.00000 0.00000 0.00000 0.00000
|
|
107 13D 0 0.00000 0.00000 -0.15335 -0.18713 0.07518
|
|
108 13D+1 0.00000 -0.08648 0.00000 0.00000 0.00000
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|
109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 13D+2 0.00000 0.00000 -0.03964 0.07844 -0.01521
|
|
111 13D-2 -0.06287 0.00000 0.00000 0.00000 0.00000
|
|
112 14D 0 0.00000 0.00000 1.38505 -1.55043 0.53501
|
|
113 14D+1 0.00000 -0.49844 0.00000 0.00000 0.00000
|
|
114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 14D+2 0.00000 0.00000 -1.67898 0.61416 -1.26790
|
|
116 14D-2 -1.70887 0.00000 0.00000 0.00000 0.00000
|
|
117 15D 0 0.00000 0.00000 0.01469 -5.11081 -6.62152
|
|
118 15D+1 0.00000 -0.44261 0.00000 0.00000 0.00000
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|
119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
120 15D+2 0.00000 0.00000 -1.39259 -3.21888 -3.64745
|
|
121 15D-2 -18.97445 0.00000 0.00000 0.00000 0.00000
|
|
122 16F 0 0.00000 0.00000 -0.01205 -0.00630 0.00249
|
|
123 16F+1 0.00000 -0.00492 0.00000 0.00000 0.00000
|
|
124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 16F+2 0.00000 0.00000 0.00261 -0.00495 0.00381
|
|
126 16F-2 -0.00047 0.00000 0.00000 0.00000 0.00000
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|
127 16F+3 0.00000 0.00786 0.00000 0.00000 0.00000
|
|
128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
129 17F 0 0.00000 0.00000 0.19615 -0.29065 0.07406
|
|
130 17F+1 0.00000 0.01142 0.00000 0.00000 0.00000
|
|
131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 17F+2 0.00000 0.00000 0.07292 -0.04390 0.23760
|
|
133 17F-2 0.09016 0.00000 0.00000 0.00000 0.00000
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|
134 17F+3 0.00000 -0.20672 0.00000 0.00000 0.00000
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|
135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
136 18F 0 0.00000 0.00000 2.09515 0.22053 0.79613
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|
137 18F+1 0.00000 -0.22808 0.00000 0.00000 0.00000
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|
138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
139 18F+2 0.00000 0.00000 1.16031 0.60256 1.14714
|
|
140 18F-2 -1.42863 0.00000 0.00000 0.00000 0.00000
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|
141 18F+3 0.00000 -0.47646 0.00000 0.00000 0.00000
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|
142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
143 19G 0 0.00000 0.00000 0.01402 -0.01814 -0.01320
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|
144 19G+1 0.00000 -0.00372 0.00000 0.00000 0.00000
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|
145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
146 19G+2 0.00000 0.00000 0.00333 -0.01101 -0.00906
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147 19G-2 -0.00053 0.00000 0.00000 0.00000 0.00000
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|
148 19G+3 0.00000 0.00637 0.00000 0.00000 0.00000
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|
149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
150 19G+4 0.00000 0.00000 -0.00095 -0.00708 -0.00158
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|
151 19G-4 0.00661 0.00000 0.00000 0.00000 0.00000
|
|
152 20G 0 0.00000 0.00000 0.02972 -0.14076 -0.14301
|
|
153 20G+1 0.00000 0.05975 0.00000 0.00000 0.00000
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|
154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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155 20G+2 0.00000 0.00000 -0.01448 -0.12152 -0.16461
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|
156 20G-2 0.02756 0.00000 0.00000 0.00000 0.00000
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|
157 20G+3 0.00000 0.10024 0.00000 0.00000 0.00000
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|
158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
159 20G+4 0.00000 0.00000 0.02716 -0.02838 0.00571
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|
160 20G-4 0.02925 0.00000 0.00000 0.00000 0.00000
|
|
161 3 H 1S 0.00000 0.00000 -0.01463 0.00129 -0.01262
|
|
162 2S 0.00000 0.00000 -0.01299 0.06921 -0.23216
|
|
163 3S 0.00000 0.00000 -5.23158 -0.10928 -5.08856
|
|
164 4S 0.00000 0.00000 -3.45477 12.00845 -5.92169
|
|
165 5S 0.00000 0.00000 0.08917 3.91835 -0.07686
|
|
166 6PX 0.00346 -0.00328 0.00000 0.00000 0.00000
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167 6PY 0.00000 0.00000 -0.01280 0.00084 -0.01801
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168 6PZ 0.00000 0.00000 -0.00264 -0.00931 -0.00287
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169 7PX -0.01469 -0.00539 0.00000 0.00000 0.00000
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170 7PY 0.00000 0.00000 0.07597 -0.00510 0.19081
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171 7PZ 0.00000 0.00000 0.01967 0.04964 0.06365
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172 8PX -0.18041 -0.97813 0.00000 0.00000 0.00000
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173 8PY 0.00000 0.00000 0.54964 0.13906 0.66352
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174 8PZ 0.00000 0.00000 0.65486 0.66542 -0.30303
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175 9PX -12.78109 -1.67475 0.00000 0.00000 0.00000
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176 9PY 0.00000 0.00000 -0.40645 -1.02081 -2.44159
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177 9PZ 0.00000 0.00000 2.24181 -0.64224 2.48429
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178 10D 0 0.00000 0.00000 -0.00261 0.00497 -0.00418
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179 10D+1 -0.00392 -0.00290 0.00000 0.00000 0.00000
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180 10D-1 0.00000 0.00000 0.00071 0.00193 -0.00365
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181 10D+2 0.00000 0.00000 -0.00149 -0.00080 0.00363
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182 10D-2 -0.00160 -0.00559 0.00000 0.00000 0.00000
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183 11D 0 0.00000 0.00000 -0.00308 -0.08660 0.09864
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184 11D+1 0.04935 0.07209 0.00000 0.00000 0.00000
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185 11D-1 0.00000 0.00000 -0.05607 -0.06445 0.00226
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186 11D+2 0.00000 0.00000 0.02065 0.00401 0.03522
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187 11D-2 0.03862 0.10133 0.00000 0.00000 0.00000
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188 12D 0 0.00000 0.00000 0.26602 -0.32287 0.41771
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189 12D+1 1.00976 0.58191 0.00000 0.00000 0.00000
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|
190 12D-1 0.00000 0.00000 -0.59179 -0.08028 0.11218
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191 12D+2 0.00000 0.00000 -0.12933 0.06862 -0.01084
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192 12D-2 0.43862 0.24601 0.00000 0.00000 0.00000
|
|
193 13F 0 0.00000 0.00000 -0.00009 -0.00036 -0.00252
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194 13F+1 0.00255 0.00029 0.00000 0.00000 0.00000
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|
195 13F-1 0.00000 0.00000 0.00757 0.00511 -0.00780
|
|
196 13F+2 0.00000 0.00000 -0.00194 -0.00304 0.00045
|
|
197 13F-2 -0.00023 -0.00835 0.00000 0.00000 0.00000
|
|
198 13F+3 0.00180 0.00672 0.00000 0.00000 0.00000
|
|
199 13F-3 0.00000 0.00000 0.00260 -0.00046 0.00324
|
|
200 14F 0 0.00000 0.00000 -0.04714 0.03097 -0.04206
|
|
201 14F+1 -0.09392 -0.03777 0.00000 0.00000 0.00000
|
|
202 14F-1 0.00000 0.00000 0.00957 0.04100 -0.00930
|
|
203 14F+2 0.00000 0.00000 -0.06370 0.01342 -0.01200
|
|
204 14F-2 -0.11855 -0.04929 0.00000 0.00000 0.00000
|
|
205 14F+3 0.05112 -0.01389 0.00000 0.00000 0.00000
|
|
206 14F-3 0.00000 0.00000 -0.02257 -0.00152 -0.02050
|
|
207 4 H 1S 0.00000 0.00000 -0.01463 0.00129 -0.01262
|
|
208 2S 0.00000 0.00000 -0.01299 0.06921 -0.23216
|
|
209 3S 0.00000 0.00000 -5.23158 -0.10928 -5.08856
|
|
210 4S 0.00000 0.00000 -3.45477 12.00845 -5.92169
|
|
211 5S 0.00000 0.00000 0.08917 3.91835 -0.07686
|
|
212 6PX -0.00346 -0.00328 0.00000 0.00000 0.00000
|
|
213 6PY 0.00000 0.00000 0.01280 -0.00084 0.01801
|
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214 6PZ 0.00000 0.00000 -0.00264 -0.00931 -0.00287
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215 7PX 0.01469 -0.00539 0.00000 0.00000 0.00000
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216 7PY 0.00000 0.00000 -0.07597 0.00510 -0.19081
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217 7PZ 0.00000 0.00000 0.01967 0.04964 0.06365
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218 8PX 0.18041 -0.97813 0.00000 0.00000 0.00000
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219 8PY 0.00000 0.00000 -0.54964 -0.13906 -0.66352
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220 8PZ 0.00000 0.00000 0.65486 0.66542 -0.30303
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221 9PX 12.78109 -1.67475 0.00000 0.00000 0.00000
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222 9PY 0.00000 0.00000 0.40645 1.02081 2.44159
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223 9PZ 0.00000 0.00000 2.24181 -0.64224 2.48429
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224 10D 0 0.00000 0.00000 -0.00261 0.00497 -0.00418
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225 10D+1 0.00392 -0.00290 0.00000 0.00000 0.00000
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226 10D-1 0.00000 0.00000 -0.00071 -0.00193 0.00365
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227 10D+2 0.00000 0.00000 -0.00149 -0.00080 0.00363
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228 10D-2 -0.00160 0.00559 0.00000 0.00000 0.00000
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229 11D 0 0.00000 0.00000 -0.00308 -0.08660 0.09864
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230 11D+1 -0.04935 0.07209 0.00000 0.00000 0.00000
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231 11D-1 0.00000 0.00000 0.05607 0.06445 -0.00226
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232 11D+2 0.00000 0.00000 0.02065 0.00401 0.03522
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233 11D-2 0.03862 -0.10133 0.00000 0.00000 0.00000
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234 12D 0 0.00000 0.00000 0.26602 -0.32287 0.41771
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235 12D+1 -1.00976 0.58191 0.00000 0.00000 0.00000
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236 12D-1 0.00000 0.00000 0.59179 0.08028 -0.11218
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237 12D+2 0.00000 0.00000 -0.12933 0.06862 -0.01084
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238 12D-2 0.43862 -0.24601 0.00000 0.00000 0.00000
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239 13F 0 0.00000 0.00000 -0.00009 -0.00036 -0.00252
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240 13F+1 -0.00255 0.00029 0.00000 0.00000 0.00000
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241 13F-1 0.00000 0.00000 -0.00757 -0.00511 0.00780
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242 13F+2 0.00000 0.00000 -0.00194 -0.00304 0.00045
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243 13F-2 -0.00023 0.00835 0.00000 0.00000 0.00000
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244 13F+3 -0.00180 0.00672 0.00000 0.00000 0.00000
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245 13F-3 0.00000 0.00000 -0.00260 0.00046 -0.00324
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246 14F 0 0.00000 0.00000 -0.04714 0.03097 -0.04206
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247 14F+1 0.09392 -0.03777 0.00000 0.00000 0.00000
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248 14F-1 0.00000 0.00000 -0.00957 -0.04100 0.00930
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249 14F+2 0.00000 0.00000 -0.06370 0.01342 -0.01200
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250 14F-2 -0.11855 0.04929 0.00000 0.00000 0.00000
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251 14F+3 -0.05112 -0.01389 0.00000 0.00000 0.00000
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252 14F-3 0.00000 0.00000 0.02257 0.00152 0.02050
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253 5 H 1S 0.00000 0.00000 -0.01463 -0.00129 -0.01262
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254 2S 0.00000 0.00000 -0.01299 -0.06921 -0.23216
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255 3S 0.00000 0.00000 -5.23158 0.10928 -5.08856
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256 4S 0.00000 0.00000 -3.45477 -12.00845 -5.92169
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257 5S 0.00000 0.00000 0.08917 -3.91835 -0.07686
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258 6PX -0.00346 -0.00328 0.00000 0.00000 0.00000
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259 6PY 0.00000 0.00000 -0.01280 -0.00084 -0.01801
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260 6PZ 0.00000 0.00000 0.00264 -0.00931 0.00287
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261 7PX 0.01469 -0.00539 0.00000 0.00000 0.00000
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262 7PY 0.00000 0.00000 0.07597 0.00510 0.19081
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263 7PZ 0.00000 0.00000 -0.01967 0.04964 -0.06365
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264 8PX 0.18041 -0.97813 0.00000 0.00000 0.00000
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265 8PY 0.00000 0.00000 0.54964 -0.13906 0.66352
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266 8PZ 0.00000 0.00000 -0.65486 0.66542 0.30303
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267 9PX 12.78109 -1.67475 0.00000 0.00000 0.00000
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268 9PY 0.00000 0.00000 -0.40645 1.02081 -2.44159
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269 9PZ 0.00000 0.00000 -2.24181 -0.64224 -2.48429
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270 10D 0 0.00000 0.00000 -0.00261 -0.00497 -0.00418
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271 10D+1 -0.00392 0.00290 0.00000 0.00000 0.00000
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272 10D-1 0.00000 0.00000 -0.00071 0.00193 0.00365
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273 10D+2 0.00000 0.00000 -0.00149 0.00080 0.00363
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274 10D-2 0.00160 -0.00559 0.00000 0.00000 0.00000
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275 11D 0 0.00000 0.00000 -0.00308 0.08660 0.09864
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276 11D+1 0.04935 -0.07209 0.00000 0.00000 0.00000
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277 11D-1 0.00000 0.00000 0.05607 -0.06445 -0.00226
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278 11D+2 0.00000 0.00000 0.02065 -0.00401 0.03522
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279 11D-2 -0.03862 0.10133 0.00000 0.00000 0.00000
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280 12D 0 0.00000 0.00000 0.26602 0.32287 0.41771
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281 12D+1 1.00976 -0.58191 0.00000 0.00000 0.00000
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282 12D-1 0.00000 0.00000 0.59179 -0.08028 -0.11218
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283 12D+2 0.00000 0.00000 -0.12933 -0.06862 -0.01084
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284 12D-2 -0.43862 0.24601 0.00000 0.00000 0.00000
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285 13F 0 0.00000 0.00000 0.00009 -0.00036 0.00252
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286 13F+1 -0.00255 0.00029 0.00000 0.00000 0.00000
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287 13F-1 0.00000 0.00000 0.00757 -0.00511 -0.00780
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288 13F+2 0.00000 0.00000 0.00194 -0.00304 -0.00045
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289 13F-2 -0.00023 0.00835 0.00000 0.00000 0.00000
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290 13F+3 -0.00180 0.00672 0.00000 0.00000 0.00000
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291 13F-3 0.00000 0.00000 0.00260 0.00046 0.00324
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292 14F 0 0.00000 0.00000 0.04714 0.03097 0.04206
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293 14F+1 0.09392 -0.03777 0.00000 0.00000 0.00000
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294 14F-1 0.00000 0.00000 0.00957 -0.04100 -0.00930
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295 14F+2 0.00000 0.00000 0.06370 0.01342 0.01200
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296 14F-2 -0.11855 0.04929 0.00000 0.00000 0.00000
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297 14F+3 -0.05112 -0.01389 0.00000 0.00000 0.00000
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298 14F-3 0.00000 0.00000 -0.02257 0.00152 -0.02050
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299 6 H 1S 0.00000 0.00000 -0.01463 -0.00129 -0.01262
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300 2S 0.00000 0.00000 -0.01299 -0.06921 -0.23216
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301 3S 0.00000 0.00000 -5.23158 0.10928 -5.08856
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302 4S 0.00000 0.00000 -3.45477 -12.00845 -5.92169
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303 5S 0.00000 0.00000 0.08917 -3.91835 -0.07686
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304 6PX 0.00346 -0.00328 0.00000 0.00000 0.00000
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305 6PY 0.00000 0.00000 0.01280 0.00084 0.01801
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306 6PZ 0.00000 0.00000 0.00264 -0.00931 0.00287
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307 7PX -0.01469 -0.00539 0.00000 0.00000 0.00000
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308 7PY 0.00000 0.00000 -0.07597 -0.00510 -0.19081
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309 7PZ 0.00000 0.00000 -0.01967 0.04964 -0.06365
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310 8PX -0.18041 -0.97813 0.00000 0.00000 0.00000
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311 8PY 0.00000 0.00000 -0.54964 0.13906 -0.66352
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312 8PZ 0.00000 0.00000 -0.65486 0.66542 0.30303
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313 9PX -12.78109 -1.67475 0.00000 0.00000 0.00000
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314 9PY 0.00000 0.00000 0.40645 -1.02081 2.44159
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315 9PZ 0.00000 0.00000 -2.24181 -0.64224 -2.48429
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316 10D 0 0.00000 0.00000 -0.00261 -0.00497 -0.00418
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319 10D+2 0.00000 0.00000 -0.00149 0.00080 0.00363
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320 10D-2 0.00160 0.00559 0.00000 0.00000 0.00000
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321 11D 0 0.00000 0.00000 -0.00308 0.08660 0.09864
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322 11D+1 -0.04935 -0.07209 0.00000 0.00000 0.00000
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323 11D-1 0.00000 0.00000 -0.05607 0.06445 0.00226
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324 11D+2 0.00000 0.00000 0.02065 -0.00401 0.03522
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329 12D+2 0.00000 0.00000 -0.12933 -0.06862 -0.01084
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330 12D-2 -0.43862 -0.24601 0.00000 0.00000 0.00000
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331 13F 0 0.00000 0.00000 0.00009 -0.00036 0.00252
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332 13F+1 0.00255 0.00029 0.00000 0.00000 0.00000
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333 13F-1 0.00000 0.00000 -0.00757 0.00511 0.00780
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334 13F+2 0.00000 0.00000 0.00194 -0.00304 -0.00045
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335 13F-2 -0.00023 -0.00835 0.00000 0.00000 0.00000
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336 13F+3 0.00180 0.00672 0.00000 0.00000 0.00000
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337 13F-3 0.00000 0.00000 -0.00260 -0.00046 -0.00324
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338 14F 0 0.00000 0.00000 0.04714 0.03097 0.04206
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339 14F+1 -0.09392 -0.03777 0.00000 0.00000 0.00000
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340 14F-1 0.00000 0.00000 -0.00957 0.04100 0.00930
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342 14F-2 -0.11855 -0.04929 0.00000 0.00000 0.00000
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343 14F+3 0.05112 -0.01389 0.00000 0.00000 0.00000
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344 14F-3 0.00000 0.00000 0.02257 -0.00152 0.02050
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51 52 53 54 55
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(B3G)--V (B2U)--V (B1G)--V (B2G)--V (AU)--V
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Eigenvalues -- 0.54056 0.56981 0.58441 0.58955 0.61811
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2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
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8 7PY -0.06177 0.01005 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 1.74894 0.00000 -1.33056
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39 15D-1 -28.10779 11.85842 0.00000 0.00000 0.00000
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41 15D-2 0.00000 0.00000 -0.20469 0.00000 2.60964
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48 16F-3 0.00567 -0.00061 0.00000 0.00000 0.00000
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49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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55 17F-3 -0.01991 -0.16707 0.00000 0.00000 0.00000
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61 18F+3 0.00000 0.00000 0.00000 0.78644 0.00000
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62 18F-3 0.73672 0.12016 0.00000 0.00000 0.00000
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84 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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85 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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86 6S 0.00000 0.00000 0.00000 0.00000 0.00000
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115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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116 14D-2 0.00000 0.00000 1.74894 0.00000 1.33056
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118 15D+1 0.00000 0.00000 0.00000 -2.70056 0.00000
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119 15D-1 -28.10779 -11.85842 0.00000 0.00000 0.00000
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120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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121 15D-2 0.00000 0.00000 -0.20469 0.00000 -2.60964
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123 16F+1 0.00000 0.00000 0.00000 0.01339 0.00000
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124 16F-1 -0.00022 -0.00280 0.00000 0.00000 0.00000
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125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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126 16F-2 0.00000 0.00000 0.00554 0.00000 0.00296
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127 16F+3 0.00000 0.00000 0.00000 0.00473 0.00000
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128 16F-3 -0.00567 -0.00061 0.00000 0.00000 0.00000
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129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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130 17F+1 0.00000 0.00000 0.00000 -0.51347 0.00000
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131 17F-1 0.08164 -0.12183 0.00000 0.00000 0.00000
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132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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133 17F-2 0.00000 0.00000 -0.28467 0.00000 -0.25589
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134 17F+3 0.00000 0.00000 0.00000 0.03924 0.00000
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135 17F-3 0.01991 -0.16707 0.00000 0.00000 0.00000
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136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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137 18F+1 0.00000 0.00000 0.00000 -1.82485 0.00000
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140 18F-2 0.00000 0.00000 -0.35893 0.00000 -1.61338
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141 18F+3 0.00000 0.00000 0.00000 -0.78644 0.00000
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142 18F-3 -0.73672 0.12016 0.00000 0.00000 0.00000
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144 19G+1 0.00000 0.00000 0.00000 -0.03329 0.00000
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145 19G-1 0.00233 0.01592 0.00000 0.00000 0.00000
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146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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147 19G-2 0.00000 0.00000 0.00631 0.00000 0.00072
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148 19G+3 0.00000 0.00000 0.00000 -0.00954 0.00000
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149 19G-3 0.00475 0.01435 0.00000 0.00000 0.00000
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150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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151 19G-4 0.00000 0.00000 -0.02501 0.00000 -0.00248
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152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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153 20G+1 0.00000 0.00000 0.00000 -0.12478 0.00000
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154 20G-1 0.13117 0.18345 0.00000 0.00000 0.00000
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155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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156 20G-2 0.00000 0.00000 0.10108 0.00000 -0.01732
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157 20G+3 0.00000 0.00000 0.00000 -0.08240 0.00000
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158 20G-3 0.02166 0.06304 0.00000 0.00000 0.00000
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159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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160 20G-4 0.00000 0.00000 -0.00095 0.00000 -0.11919
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161 3 H 1S 0.00073 -0.01294 0.00000 0.00000 0.00000
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162 2S 0.08241 -0.25796 0.00000 0.00000 0.00000
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163 3S 2.85178 0.24734 0.00000 0.00000 0.00000
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164 4S 108.69089 2.55705 0.00000 0.00000 0.00000
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165 5S -8.62958 0.19928 0.00000 0.00000 0.00000
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166 6PX 0.00000 0.00000 0.00667 0.00477 0.00351
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167 6PY -0.00022 -0.00814 0.00000 0.00000 0.00000
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168 6PZ 0.00483 -0.00704 0.00000 0.00000 0.00000
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169 7PX 0.00000 0.00000 -0.01119 -0.05664 -0.04040
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170 7PY 0.00409 0.11478 0.00000 0.00000 0.00000
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171 7PZ -0.02750 0.09665 0.00000 0.00000 0.00000
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172 8PX 0.00000 0.00000 -1.17151 -0.05459 1.67249
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173 8PY -0.39607 -0.85406 0.00000 0.00000 0.00000
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174 8PZ -0.13076 1.34610 0.00000 0.00000 0.00000
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175 9PX 0.00000 0.00000 -0.88247 -0.76065 0.00826
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176 9PY -17.55567 -1.16281 0.00000 0.00000 0.00000
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177 9PZ -7.15698 -7.29265 0.00000 0.00000 0.00000
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178 10D 0 0.00026 0.00191 0.00000 0.00000 0.00000
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179 10D+1 0.00000 0.00000 -0.00606 -0.00101 0.00541
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180 10D-1 -0.00088 -0.00055 0.00000 0.00000 0.00000
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181 10D+2 0.00109 0.00589 0.00000 0.00000 0.00000
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186 11D+2 0.00677 -0.04064 0.00000 0.00000 0.00000
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187 11D-2 0.00000 0.00000 0.16742 0.07614 -0.11453
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189 12D+1 0.00000 0.00000 0.30914 -0.67077 -0.34188
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191 12D+2 0.24422 -0.25305 0.00000 0.00000 0.00000
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192 12D-2 0.00000 0.00000 1.14375 0.65874 -1.08084
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193 13F 0 0.00161 0.00205 0.00000 0.00000 0.00000
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194 13F+1 0.00000 0.00000 0.00172 0.00158 0.00402
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195 13F-1 0.00016 0.00855 0.00000 0.00000 0.00000
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196 13F+2 -0.00185 -0.00141 0.00000 0.00000 0.00000
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197 13F-2 0.00000 0.00000 -0.00758 -0.00547 0.00886
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198 13F+3 0.00000 0.00000 0.00989 0.00186 -0.00713
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199 13F-3 -0.00255 0.00287 0.00000 0.00000 0.00000
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200 14F 0 0.02579 -0.11031 0.00000 0.00000 0.00000
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201 14F+1 0.00000 0.00000 0.02980 0.06853 -0.01779
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202 14F-1 0.01367 -0.01514 0.00000 0.00000 0.00000
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203 14F+2 0.00252 0.00212 0.00000 0.00000 0.00000
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204 14F-2 0.00000 0.00000 -0.09592 0.02260 0.04753
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205 14F+3 0.00000 0.00000 0.15840 0.12784 -0.05728
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206 14F-3 -0.03258 -0.00837 0.00000 0.00000 0.00000
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207 4 H 1S -0.00073 0.01294 0.00000 0.00000 0.00000
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208 2S -0.08241 0.25796 0.00000 0.00000 0.00000
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209 3S -2.85178 -0.24734 0.00000 0.00000 0.00000
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210 4S -108.69089 -2.55705 0.00000 0.00000 0.00000
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211 5S 8.62958 -0.19928 0.00000 0.00000 0.00000
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212 6PX 0.00000 0.00000 -0.00667 0.00477 -0.00351
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213 6PY -0.00022 -0.00814 0.00000 0.00000 0.00000
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214 6PZ -0.00483 0.00704 0.00000 0.00000 0.00000
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215 7PX 0.00000 0.00000 0.01119 -0.05664 0.04040
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216 7PY 0.00409 0.11478 0.00000 0.00000 0.00000
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217 7PZ 0.02750 -0.09665 0.00000 0.00000 0.00000
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218 8PX 0.00000 0.00000 1.17151 -0.05459 -1.67249
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219 8PY -0.39607 -0.85406 0.00000 0.00000 0.00000
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220 8PZ 0.13076 -1.34610 0.00000 0.00000 0.00000
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221 9PX 0.00000 0.00000 0.88247 -0.76065 -0.00826
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222 9PY -17.55567 -1.16281 0.00000 0.00000 0.00000
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223 9PZ 7.15698 7.29265 0.00000 0.00000 0.00000
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224 10D 0 -0.00026 -0.00191 0.00000 0.00000 0.00000
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225 10D+1 0.00000 0.00000 0.00606 -0.00101 -0.00541
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226 10D-1 -0.00088 -0.00055 0.00000 0.00000 0.00000
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227 10D+2 -0.00109 -0.00589 0.00000 0.00000 0.00000
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228 10D-2 0.00000 0.00000 -0.00929 0.00166 0.00591
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229 11D 0 0.00394 0.06401 0.00000 0.00000 0.00000
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230 11D+1 0.00000 0.00000 -0.07395 0.02620 0.09150
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231 11D-1 0.01697 -0.09696 0.00000 0.00000 0.00000
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232 11D+2 -0.00677 0.04064 0.00000 0.00000 0.00000
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233 11D-2 0.00000 0.00000 0.16742 -0.07614 -0.11453
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234 12D 0 0.18394 -0.31662 0.00000 0.00000 0.00000
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235 12D+1 0.00000 0.00000 -0.30914 -0.67077 0.34188
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236 12D-1 -0.30192 -0.61593 0.00000 0.00000 0.00000
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237 12D+2 -0.24422 0.25305 0.00000 0.00000 0.00000
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238 12D-2 0.00000 0.00000 1.14375 -0.65874 -1.08084
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239 13F 0 -0.00161 -0.00205 0.00000 0.00000 0.00000
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240 13F+1 0.00000 0.00000 -0.00172 0.00158 -0.00402
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241 13F-1 0.00016 0.00855 0.00000 0.00000 0.00000
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242 13F+2 0.00185 0.00141 0.00000 0.00000 0.00000
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243 13F-2 0.00000 0.00000 -0.00758 0.00547 0.00886
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244 13F+3 0.00000 0.00000 -0.00989 0.00186 0.00713
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245 13F-3 -0.00255 0.00287 0.00000 0.00000 0.00000
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246 14F 0 -0.02579 0.11031 0.00000 0.00000 0.00000
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247 14F+1 0.00000 0.00000 -0.02980 0.06853 0.01779
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248 14F-1 0.01367 -0.01514 0.00000 0.00000 0.00000
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249 14F+2 -0.00252 -0.00212 0.00000 0.00000 0.00000
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250 14F-2 0.00000 0.00000 -0.09592 -0.02260 0.04753
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251 14F+3 0.00000 0.00000 -0.15840 0.12784 0.05728
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252 14F-3 -0.03258 -0.00837 0.00000 0.00000 0.00000
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253 5 H 1S -0.00073 -0.01294 0.00000 0.00000 0.00000
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254 2S -0.08241 -0.25796 0.00000 0.00000 0.00000
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255 3S -2.85178 0.24734 0.00000 0.00000 0.00000
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256 4S -108.69089 2.55705 0.00000 0.00000 0.00000
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257 5S 8.62958 0.19928 0.00000 0.00000 0.00000
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258 6PX 0.00000 0.00000 0.00667 -0.00477 -0.00351
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259 6PY 0.00022 -0.00814 0.00000 0.00000 0.00000
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260 6PZ 0.00483 0.00704 0.00000 0.00000 0.00000
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261 7PX 0.00000 0.00000 -0.01119 0.05664 0.04040
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262 7PY -0.00409 0.11478 0.00000 0.00000 0.00000
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263 7PZ -0.02750 -0.09665 0.00000 0.00000 0.00000
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264 8PX 0.00000 0.00000 -1.17151 0.05459 -1.67249
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265 8PY 0.39607 -0.85406 0.00000 0.00000 0.00000
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266 8PZ -0.13076 -1.34610 0.00000 0.00000 0.00000
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267 9PX 0.00000 0.00000 -0.88247 0.76065 -0.00826
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268 9PY 17.55567 -1.16281 0.00000 0.00000 0.00000
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269 9PZ -7.15698 7.29265 0.00000 0.00000 0.00000
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270 10D 0 -0.00026 0.00191 0.00000 0.00000 0.00000
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271 10D+1 0.00000 0.00000 0.00606 -0.00101 0.00541
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272 10D-1 -0.00088 0.00055 0.00000 0.00000 0.00000
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273 10D+2 -0.00109 0.00589 0.00000 0.00000 0.00000
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274 10D-2 0.00000 0.00000 -0.00929 0.00166 -0.00591
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275 11D 0 0.00394 -0.06401 0.00000 0.00000 0.00000
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276 11D+1 0.00000 0.00000 -0.07395 0.02620 -0.09150
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277 11D-1 0.01697 0.09696 0.00000 0.00000 0.00000
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278 11D+2 -0.00677 -0.04064 0.00000 0.00000 0.00000
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279 11D-2 0.00000 0.00000 0.16742 -0.07614 0.11453
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280 12D 0 0.18394 0.31662 0.00000 0.00000 0.00000
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281 12D+1 0.00000 0.00000 -0.30914 -0.67077 -0.34188
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282 12D-1 -0.30192 0.61593 0.00000 0.00000 0.00000
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283 12D+2 -0.24422 -0.25305 0.00000 0.00000 0.00000
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284 12D-2 0.00000 0.00000 1.14375 -0.65874 1.08084
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285 13F 0 0.00161 -0.00205 0.00000 0.00000 0.00000
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286 13F+1 0.00000 0.00000 0.00172 -0.00158 -0.00402
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287 13F-1 -0.00016 0.00855 0.00000 0.00000 0.00000
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288 13F+2 -0.00185 0.00141 0.00000 0.00000 0.00000
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289 13F-2 0.00000 0.00000 0.00758 -0.00547 0.00886
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290 13F+3 0.00000 0.00000 0.00989 -0.00186 0.00713
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291 13F-3 0.00255 0.00287 0.00000 0.00000 0.00000
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292 14F 0 0.02579 0.11031 0.00000 0.00000 0.00000
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293 14F+1 0.00000 0.00000 0.02980 -0.06853 0.01779
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294 14F-1 -0.01367 -0.01514 0.00000 0.00000 0.00000
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295 14F+2 0.00252 -0.00212 0.00000 0.00000 0.00000
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296 14F-2 0.00000 0.00000 0.09592 0.02260 0.04753
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297 14F+3 0.00000 0.00000 0.15840 -0.12784 0.05728
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298 14F-3 0.03258 -0.00837 0.00000 0.00000 0.00000
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299 6 H 1S 0.00073 0.01294 0.00000 0.00000 0.00000
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300 2S 0.08241 0.25796 0.00000 0.00000 0.00000
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301 3S 2.85178 -0.24734 0.00000 0.00000 0.00000
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302 4S 108.69089 -2.55705 0.00000 0.00000 0.00000
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303 5S -8.62958 -0.19928 0.00000 0.00000 0.00000
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304 6PX 0.00000 0.00000 -0.00667 -0.00477 0.00351
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305 6PY 0.00022 -0.00814 0.00000 0.00000 0.00000
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306 6PZ -0.00483 -0.00704 0.00000 0.00000 0.00000
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307 7PX 0.00000 0.00000 0.01119 0.05664 -0.04040
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308 7PY -0.00409 0.11478 0.00000 0.00000 0.00000
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309 7PZ 0.02750 0.09665 0.00000 0.00000 0.00000
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310 8PX 0.00000 0.00000 1.17151 0.05459 1.67249
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311 8PY 0.39607 -0.85406 0.00000 0.00000 0.00000
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312 8PZ 0.13076 1.34610 0.00000 0.00000 0.00000
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313 9PX 0.00000 0.00000 0.88247 0.76065 0.00826
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314 9PY 17.55567 -1.16281 0.00000 0.00000 0.00000
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315 9PZ 7.15698 -7.29265 0.00000 0.00000 0.00000
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316 10D 0 0.00026 -0.00191 0.00000 0.00000 0.00000
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317 10D+1 0.00000 0.00000 -0.00606 -0.00101 -0.00541
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318 10D-1 -0.00088 0.00055 0.00000 0.00000 0.00000
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319 10D+2 0.00109 -0.00589 0.00000 0.00000 0.00000
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320 10D-2 0.00000 0.00000 -0.00929 -0.00166 -0.00591
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321 11D 0 -0.00394 0.06401 0.00000 0.00000 0.00000
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322 11D+1 0.00000 0.00000 0.07395 0.02620 0.09150
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323 11D-1 0.01697 0.09696 0.00000 0.00000 0.00000
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324 11D+2 0.00677 0.04064 0.00000 0.00000 0.00000
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325 11D-2 0.00000 0.00000 0.16742 0.07614 0.11453
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326 12D 0 -0.18394 -0.31662 0.00000 0.00000 0.00000
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327 12D+1 0.00000 0.00000 0.30914 -0.67077 0.34188
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328 12D-1 -0.30192 0.61593 0.00000 0.00000 0.00000
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329 12D+2 0.24422 0.25305 0.00000 0.00000 0.00000
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330 12D-2 0.00000 0.00000 1.14375 0.65874 1.08084
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331 13F 0 -0.00161 0.00205 0.00000 0.00000 0.00000
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332 13F+1 0.00000 0.00000 -0.00172 -0.00158 0.00402
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333 13F-1 -0.00016 0.00855 0.00000 0.00000 0.00000
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334 13F+2 0.00185 -0.00141 0.00000 0.00000 0.00000
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335 13F-2 0.00000 0.00000 0.00758 0.00547 0.00886
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336 13F+3 0.00000 0.00000 -0.00989 -0.00186 -0.00713
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337 13F-3 0.00255 0.00287 0.00000 0.00000 0.00000
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338 14F 0 -0.02579 -0.11031 0.00000 0.00000 0.00000
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339 14F+1 0.00000 0.00000 -0.02980 -0.06853 -0.01779
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340 14F-1 -0.01367 -0.01514 0.00000 0.00000 0.00000
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341 14F+2 -0.00252 0.00212 0.00000 0.00000 0.00000
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342 14F-2 0.00000 0.00000 0.09592 -0.02260 0.04753
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343 14F+3 0.00000 0.00000 -0.15840 -0.12784 -0.05728
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344 14F-3 0.03258 -0.00837 0.00000 0.00000 0.00000
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|
56 57 58 59 60
|
|
(B2U)--V (B1U)--V (B3U)--V (AG)--V (B2U)--V
|
|
Eigenvalues -- 0.62139 0.62768 0.67923 0.69263 0.69788
|
|
1 1 C 1S 0.00000 0.02405 0.00000 0.00283 0.00000
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2 2S 0.00000 -0.05179 0.00000 -0.00921 0.00000
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3 3S 0.00000 -0.21757 0.00000 0.05954 0.00000
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4 4S 0.00000 1.56270 0.00000 -1.99459 0.00000
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5 5S 0.00000 27.02780 0.00000 13.50297 0.00000
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6 6S 0.00000 9.30409 0.00000 -0.34366 0.00000
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7 7PX 0.00000 0.00000 0.00486 0.00000 0.00000
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|
8 7PY 0.05426 0.00000 0.00000 0.00000 -0.01893
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|
9 7PZ 0.00000 -0.00364 0.00000 -0.01477 0.00000
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|
10 8PX 0.00000 0.00000 -0.06450 0.00000 0.00000
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|
11 8PY 0.22828 0.00000 0.00000 0.00000 -0.12663
|
|
12 8PZ 0.00000 0.11258 0.00000 -0.06952 0.00000
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13 9PX 0.00000 0.00000 1.53842 0.00000 0.00000
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14 9PY -2.71234 0.00000 0.00000 0.00000 0.20868
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|
15 9PZ 0.00000 -7.90105 0.00000 1.06092 0.00000
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|
16 10PX 0.00000 0.00000 3.87307 0.00000 0.00000
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|
17 10PY -30.67116 0.00000 0.00000 0.00000 -5.28402
|
|
18 10PZ 0.00000 13.32891 0.00000 2.32153 0.00000
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|
19 11PX 0.00000 0.00000 0.51196 0.00000 0.00000
|
|
20 11PY -1.94441 0.00000 0.00000 0.00000 1.48918
|
|
21 11PZ 0.00000 -2.33609 0.00000 1.04401 0.00000
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|
22 12D 0 0.00000 -0.01050 0.00000 0.00016 0.00000
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|
23 12D+1 0.00000 0.00000 -0.00533 0.00000 0.00000
|
|
24 12D-1 0.00562 0.00000 0.00000 0.00000 0.01209
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|
25 12D+2 0.00000 -0.01030 0.00000 -0.00454 0.00000
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|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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27 13D 0 0.00000 0.16955 0.00000 0.03224 0.00000
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|
28 13D+1 0.00000 0.00000 0.10566 0.00000 0.00000
|
|
29 13D-1 -0.08196 0.00000 0.00000 0.00000 -0.04679
|
|
30 13D+2 0.00000 0.02942 0.00000 0.04396 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 14D 0 0.00000 3.88433 0.00000 -0.30535 0.00000
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|
33 14D+1 0.00000 0.00000 1.50551 0.00000 0.00000
|
|
34 14D-1 -4.23810 0.00000 0.00000 0.00000 -1.78615
|
|
35 14D+2 0.00000 2.57064 0.00000 -0.55710 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 1.45533 0.00000 -2.07936 0.00000
|
|
38 15D+1 0.00000 0.00000 0.72649 0.00000 0.00000
|
|
39 15D-1 -3.97606 0.00000 0.00000 0.00000 -1.30505
|
|
40 15D+2 0.00000 4.32559 0.00000 -0.00551 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 -0.00832 0.00000 0.01542 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00803 0.00000 0.00000
|
|
44 16F-1 -0.00335 0.00000 0.00000 0.00000 -0.00265
|
|
45 16F+2 0.00000 -0.00352 0.00000 0.00246 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 -0.00826 0.00000 0.00000
|
|
48 16F-3 0.00341 0.00000 0.00000 0.00000 -0.00619
|
|
49 17F 0 0.00000 -0.05583 0.00000 -0.15460 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00017 0.00000 0.00000
|
|
51 17F-1 0.08584 0.00000 0.00000 0.00000 -0.29201
|
|
52 17F+2 0.00000 0.17747 0.00000 -0.03447 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 -0.09699 0.00000 0.00000
|
|
55 17F-3 0.20487 0.00000 0.00000 0.00000 -0.01946
|
|
56 18F 0 0.00000 -2.84700 0.00000 -2.14392 0.00000
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|
57 18F+1 0.00000 0.00000 1.26785 0.00000 0.00000
|
|
58 18F-1 -3.39521 0.00000 0.00000 0.00000 -0.57185
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321 11D 0 -0.06160 -0.02132 0.00000 0.04969 0.11488
|
|
322 11D+1 0.00000 0.00000 -0.04514 0.00000 0.00000
|
|
323 11D-1 -0.04123 -0.04216 0.00000 -0.01356 0.08990
|
|
324 11D+2 0.00826 0.06339 0.00000 -0.04037 0.09804
|
|
325 11D-2 0.00000 0.00000 -0.10504 0.00000 0.00000
|
|
326 12D 0 -0.96201 0.09245 0.00000 1.33964 0.48058
|
|
327 12D+1 0.00000 0.00000 0.10058 0.00000 0.00000
|
|
328 12D-1 0.90595 -0.10117 0.00000 -0.86335 1.41230
|
|
329 12D+2 -0.46958 0.89724 0.00000 -0.70056 0.88347
|
|
330 12D-2 0.00000 0.00000 -1.41452 0.00000 0.00000
|
|
331 13F 0 0.00319 -0.00260 0.00000 -0.00360 0.00162
|
|
332 13F+1 0.00000 0.00000 -0.00246 0.00000 0.00000
|
|
333 13F-1 -0.00680 -0.00544 0.00000 -0.00008 0.00414
|
|
334 13F+2 0.00054 0.00116 0.00000 -0.00510 0.00437
|
|
335 13F-2 0.00000 0.00000 -0.00778 0.00000 0.00000
|
|
336 13F+3 0.00000 0.00000 -0.00127 0.00000 0.00000
|
|
337 13F-3 0.00215 0.00008 0.00000 -0.00301 0.00406
|
|
338 14F 0 -0.19004 0.04610 0.00000 0.20087 -0.10629
|
|
339 14F+1 0.00000 0.00000 0.03548 0.00000 0.00000
|
|
340 14F-1 -0.08293 0.16510 0.00000 0.07782 0.16454
|
|
341 14F+2 -0.04698 -0.04069 0.00000 0.06803 -0.08417
|
|
342 14F-2 0.00000 0.00000 -0.02037 0.00000 0.00000
|
|
343 14F+3 0.00000 0.00000 0.19295 0.00000 0.00000
|
|
344 14F-3 -0.11160 0.03216 0.00000 -0.09429 0.11770
|
|
61 62 63 64 65
|
|
(B3G)--V (AG)--V (B2G)--V (B3U)--V (B1U)--V
|
|
Eigenvalues -- 0.70539 0.71239 0.71645 0.72202 0.72260
|
|
1 1 C 1S 0.00000 0.03392 0.00000 0.00000 0.02576
|
|
2 2S 0.00000 -0.08364 0.00000 0.00000 -0.05580
|
|
3 3S 0.00000 -0.48935 0.00000 0.00000 -0.68781
|
|
4 4S 0.00000 -6.88121 0.00000 0.00000 4.72762
|
|
5 5S 0.00000 36.51727 0.00000 0.00000 34.79614
|
|
6 6S 0.00000 8.90231 0.00000 0.00000 25.15350
|
|
7 7PX 0.00000 0.00000 -0.04474 -0.03528 0.00000
|
|
8 7PY -0.02684 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 -0.04092 0.00000 0.00000 -0.06181
|
|
10 8PX 0.00000 0.00000 -0.14326 -0.02826 0.00000
|
|
11 8PY -0.21266 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 -0.14442 0.00000 0.00000 -0.23023
|
|
13 9PX 0.00000 0.00000 1.69950 -0.18603 0.00000
|
|
14 9PY 0.47718 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 4.19772 0.00000 0.00000 2.99982
|
|
16 10PX 0.00000 0.00000 5.85071 2.47074 0.00000
|
|
17 10PY 31.00282 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 6.72560 0.00000 0.00000 24.94730
|
|
19 11PX 0.00000 0.00000 2.04266 0.10584 0.00000
|
|
20 11PY 2.45602 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.78693 0.00000 0.00000 -2.00495
|
|
22 12D 0 0.00000 0.00114 0.00000 0.00000 0.00152
|
|
23 12D+1 0.00000 0.00000 -0.00104 -0.00580 0.00000
|
|
24 12D-1 0.00381 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00335 0.00000 0.00000 0.01600
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 -0.09180 0.00000 0.00000 -0.05947
|
|
28 13D+1 0.00000 0.00000 0.02066 -0.04889 0.00000
|
|
29 13D-1 -0.20140 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 -0.06640 0.00000 0.00000 -0.27201
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 2.76285 0.00000 0.00000 -1.65468
|
|
33 14D+1 0.00000 0.00000 -0.20642 0.85354 0.00000
|
|
34 14D-1 -6.58329 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 -3.03213 0.00000 0.00000 -3.68554
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.48006 0.00000 0.00000 -3.64168
|
|
38 15D+1 0.00000 0.00000 -1.35683 1.97692 0.00000
|
|
39 15D-1 0.73560 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 -2.22917 0.00000 0.00000 -6.22356
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.01027 0.00000 0.00000 -0.00142
|
|
43 16F+1 0.00000 0.00000 0.00517 -0.01291 0.00000
|
|
44 16F-1 -0.00078 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 -0.00239 0.00000 0.00000 -0.01203
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00520 0.00116 0.00000
|
|
48 16F-3 0.00235 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 -0.27807 0.00000 0.00000 -0.31793
|
|
50 17F+1 0.00000 0.00000 0.01498 0.08307 0.00000
|
|
51 17F-1 -0.28862 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 -0.33752 0.00000 0.00000 -0.49229
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 -0.27106 0.00129 0.00000
|
|
55 17F-3 -0.16347 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 -2.13260 0.00000 0.00000 -2.74025
|
|
57 18F+1 0.00000 0.00000 -0.77693 0.52179 0.00000
|
|
58 18F-1 0.97181 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 -1.45664 0.00000 0.00000 -3.16636
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 -1.38335 0.40417 0.00000
|
|
62 18F-3 0.04358 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 -0.01096 0.00000 0.00000 -0.02778
|
|
64 19G+1 0.00000 0.00000 0.01404 -0.00936 0.00000
|
|
65 19G-1 -0.02287 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 -0.01284 0.00000 0.00000 -0.01636
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 -0.02455 0.01761 0.00000
|
|
69 19G-3 -0.01047 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00916 0.00000 0.00000 0.00574
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 -0.03618 0.00000 0.00000 0.19919
|
|
73 20G+1 0.00000 0.00000 -0.14309 0.08417 0.00000
|
|
74 20G-1 -0.29409 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 -0.15387 0.00000 0.00000 0.21682
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 -0.04108 -0.07169 0.00000
|
|
78 20G-3 -0.04184 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.01483 0.00000 0.00000 0.13901
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 2 C 1S 0.00000 0.03392 0.00000 0.00000 -0.02576
|
|
82 2S 0.00000 -0.08364 0.00000 0.00000 0.05580
|
|
83 3S 0.00000 -0.48935 0.00000 0.00000 0.68781
|
|
84 4S 0.00000 -6.88121 0.00000 0.00000 -4.72762
|
|
85 5S 0.00000 36.51727 0.00000 0.00000 -34.79614
|
|
86 6S 0.00000 8.90231 0.00000 0.00000 -25.15350
|
|
87 7PX 0.00000 0.00000 0.04474 -0.03528 0.00000
|
|
88 7PY 0.02684 0.00000 0.00000 0.00000 0.00000
|
|
89 7PZ 0.00000 0.04092 0.00000 0.00000 -0.06181
|
|
90 8PX 0.00000 0.00000 0.14326 -0.02826 0.00000
|
|
91 8PY 0.21266 0.00000 0.00000 0.00000 0.00000
|
|
92 8PZ 0.00000 0.14442 0.00000 0.00000 -0.23023
|
|
93 9PX 0.00000 0.00000 -1.69950 -0.18603 0.00000
|
|
94 9PY -0.47718 0.00000 0.00000 0.00000 0.00000
|
|
95 9PZ 0.00000 -4.19772 0.00000 0.00000 2.99982
|
|
96 10PX 0.00000 0.00000 -5.85071 2.47074 0.00000
|
|
97 10PY -31.00282 0.00000 0.00000 0.00000 0.00000
|
|
98 10PZ 0.00000 -6.72560 0.00000 0.00000 24.94730
|
|
99 11PX 0.00000 0.00000 -2.04266 0.10584 0.00000
|
|
100 11PY -2.45602 0.00000 0.00000 0.00000 0.00000
|
|
101 11PZ 0.00000 -0.78693 0.00000 0.00000 -2.00495
|
|
102 12D 0 0.00000 0.00114 0.00000 0.00000 -0.00152
|
|
103 12D+1 0.00000 0.00000 -0.00104 0.00580 0.00000
|
|
104 12D-1 0.00381 0.00000 0.00000 0.00000 0.00000
|
|
105 12D+2 0.00000 0.00335 0.00000 0.00000 -0.01600
|
|
106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 13D 0 0.00000 -0.09180 0.00000 0.00000 0.05947
|
|
108 13D+1 0.00000 0.00000 0.02066 0.04889 0.00000
|
|
109 13D-1 -0.20140 0.00000 0.00000 0.00000 0.00000
|
|
110 13D+2 0.00000 -0.06640 0.00000 0.00000 0.27201
|
|
111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 14D 0 0.00000 2.76285 0.00000 0.00000 1.65468
|
|
113 14D+1 0.00000 0.00000 -0.20642 -0.85354 0.00000
|
|
114 14D-1 -6.58329 0.00000 0.00000 0.00000 0.00000
|
|
115 14D+2 0.00000 -3.03213 0.00000 0.00000 3.68554
|
|
116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 15D 0 0.00000 0.48006 0.00000 0.00000 3.64168
|
|
118 15D+1 0.00000 0.00000 -1.35683 -1.97692 0.00000
|
|
119 15D-1 0.73560 0.00000 0.00000 0.00000 0.00000
|
|
120 15D+2 0.00000 -2.22917 0.00000 0.00000 6.22356
|
|
121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 16F 0 0.00000 -0.01027 0.00000 0.00000 -0.00142
|
|
123 16F+1 0.00000 0.00000 -0.00517 -0.01291 0.00000
|
|
124 16F-1 0.00078 0.00000 0.00000 0.00000 0.00000
|
|
125 16F+2 0.00000 0.00239 0.00000 0.00000 -0.01203
|
|
126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 16F+3 0.00000 0.00000 -0.00520 0.00116 0.00000
|
|
128 16F-3 -0.00235 0.00000 0.00000 0.00000 0.00000
|
|
129 17F 0 0.00000 0.27807 0.00000 0.00000 -0.31793
|
|
130 17F+1 0.00000 0.00000 -0.01498 0.08307 0.00000
|
|
131 17F-1 0.28862 0.00000 0.00000 0.00000 0.00000
|
|
132 17F+2 0.00000 0.33752 0.00000 0.00000 -0.49229
|
|
133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 17F+3 0.00000 0.00000 0.27106 0.00129 0.00000
|
|
135 17F-3 0.16347 0.00000 0.00000 0.00000 0.00000
|
|
136 18F 0 0.00000 2.13260 0.00000 0.00000 -2.74025
|
|
137 18F+1 0.00000 0.00000 0.77693 0.52179 0.00000
|
|
138 18F-1 -0.97181 0.00000 0.00000 0.00000 0.00000
|
|
139 18F+2 0.00000 1.45664 0.00000 0.00000 -3.16636
|
|
140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 18F+3 0.00000 0.00000 1.38335 0.40417 0.00000
|
|
142 18F-3 -0.04358 0.00000 0.00000 0.00000 0.00000
|
|
143 19G 0 0.00000 -0.01096 0.00000 0.00000 0.02778
|
|
144 19G+1 0.00000 0.00000 0.01404 0.00936 0.00000
|
|
145 19G-1 -0.02287 0.00000 0.00000 0.00000 0.00000
|
|
146 19G+2 0.00000 -0.01284 0.00000 0.00000 0.01636
|
|
147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 19G+3 0.00000 0.00000 -0.02455 -0.01761 0.00000
|
|
149 19G-3 -0.01047 0.00000 0.00000 0.00000 0.00000
|
|
150 19G+4 0.00000 0.00916 0.00000 0.00000 -0.00574
|
|
151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 20G 0 0.00000 -0.03618 0.00000 0.00000 -0.19919
|
|
153 20G+1 0.00000 0.00000 -0.14309 -0.08417 0.00000
|
|
154 20G-1 -0.29409 0.00000 0.00000 0.00000 0.00000
|
|
155 20G+2 0.00000 -0.15387 0.00000 0.00000 -0.21682
|
|
156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 20G+3 0.00000 0.00000 -0.04108 0.07169 0.00000
|
|
158 20G-3 -0.04184 0.00000 0.00000 0.00000 0.00000
|
|
159 20G+4 0.00000 0.01483 0.00000 0.00000 -0.13901
|
|
160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 3 H 1S 0.00070 0.02843 0.00000 0.00000 0.01329
|
|
162 2S -0.21220 -0.16330 0.00000 0.00000 -0.04627
|
|
163 3S 4.31837 -8.60117 0.00000 0.00000 -12.99867
|
|
164 4S -27.55640 -15.80232 0.00000 0.00000 -31.69190
|
|
165 5S -1.98757 -0.90818 0.00000 0.00000 -0.58604
|
|
166 6PX 0.00000 0.00000 0.00093 -0.00403 0.00000
|
|
167 6PY 0.00576 -0.00618 0.00000 0.00000 -0.01713
|
|
168 6PZ -0.00899 0.00128 0.00000 0.00000 -0.02062
|
|
169 7PX 0.00000 0.00000 -0.00410 0.00231 0.00000
|
|
170 7PY 0.01711 0.19527 0.00000 0.00000 0.25184
|
|
171 7PZ 0.11203 0.06592 0.00000 0.00000 0.23936
|
|
172 8PX 0.00000 0.00000 -1.27506 -0.27099 0.00000
|
|
173 8PY -2.51113 1.83615 0.00000 0.00000 1.69128
|
|
174 8PZ 0.32646 0.28880 0.00000 0.00000 2.07553
|
|
175 9PX 0.00000 0.00000 -1.58927 -1.03041 0.00000
|
|
176 9PY 1.91644 1.31982 0.00000 0.00000 2.56847
|
|
177 9PZ 5.87827 0.56817 0.00000 0.00000 4.42560
|
|
178 10D 0 0.00722 -0.00059 0.00000 0.00000 0.00109
|
|
179 10D+1 0.00000 0.00000 -0.00463 -0.00398 0.00000
|
|
180 10D-1 -0.00026 -0.00723 0.00000 0.00000 -0.00169
|
|
181 10D+2 0.00907 -0.00099 0.00000 0.00000 0.00414
|
|
182 10D-2 0.00000 0.00000 -0.00642 0.00093 0.00000
|
|
183 11D 0 -0.16966 0.06590 0.00000 0.00000 -0.03038
|
|
184 11D+1 0.00000 0.00000 0.10803 0.00872 0.00000
|
|
185 11D-1 -0.05716 -0.00397 0.00000 0.00000 -0.16318
|
|
186 11D+2 -0.17908 0.07991 0.00000 0.00000 0.09339
|
|
187 11D-2 0.00000 0.00000 0.12044 0.00711 0.00000
|
|
188 12D 0 -1.49188 0.55342 0.00000 0.00000 -0.28236
|
|
189 12D+1 0.00000 0.00000 1.70845 -0.99696 0.00000
|
|
190 12D-1 -0.11952 0.63283 0.00000 0.00000 -0.49433
|
|
191 12D+2 -1.21917 -0.38262 0.00000 0.00000 -0.61574
|
|
192 12D-2 0.00000 0.00000 0.06420 0.75390 0.00000
|
|
193 13F 0 -0.00093 -0.00598 0.00000 0.00000 -0.00452
|
|
194 13F+1 0.00000 0.00000 0.00274 -0.00481 0.00000
|
|
195 13F-1 0.01015 -0.00133 0.00000 0.00000 -0.00012
|
|
196 13F+2 0.00539 -0.00259 0.00000 0.00000 -0.00539
|
|
197 13F-2 0.00000 0.00000 -0.00709 0.00059 0.00000
|
|
198 13F+3 0.00000 0.00000 0.00999 -0.00233 0.00000
|
|
199 13F-3 0.01042 -0.00026 0.00000 0.00000 -0.00489
|
|
200 14F 0 0.03600 0.06564 0.00000 0.00000 -0.02016
|
|
201 14F+1 0.00000 0.00000 -0.14061 0.12307 0.00000
|
|
202 14F-1 0.15168 -0.05312 0.00000 0.00000 0.01538
|
|
203 14F+2 -0.00094 0.08801 0.00000 0.00000 0.00438
|
|
204 14F-2 0.00000 0.00000 -0.19694 0.09164 0.00000
|
|
205 14F+3 0.00000 0.00000 -0.05412 0.07420 0.00000
|
|
206 14F-3 0.08793 0.05279 0.00000 0.00000 -0.00637
|
|
207 4 H 1S -0.00070 0.02843 0.00000 0.00000 0.01329
|
|
208 2S 0.21220 -0.16330 0.00000 0.00000 -0.04627
|
|
209 3S -4.31837 -8.60117 0.00000 0.00000 -12.99867
|
|
210 4S 27.55640 -15.80232 0.00000 0.00000 -31.69190
|
|
211 5S 1.98757 -0.90818 0.00000 0.00000 -0.58604
|
|
212 6PX 0.00000 0.00000 0.00093 -0.00403 0.00000
|
|
213 6PY 0.00576 0.00618 0.00000 0.00000 0.01713
|
|
214 6PZ 0.00899 0.00128 0.00000 0.00000 -0.02062
|
|
215 7PX 0.00000 0.00000 -0.00410 0.00231 0.00000
|
|
216 7PY 0.01711 -0.19527 0.00000 0.00000 -0.25184
|
|
217 7PZ -0.11203 0.06592 0.00000 0.00000 0.23936
|
|
218 8PX 0.00000 0.00000 -1.27506 -0.27099 0.00000
|
|
219 8PY -2.51113 -1.83615 0.00000 0.00000 -1.69128
|
|
220 8PZ -0.32646 0.28880 0.00000 0.00000 2.07553
|
|
221 9PX 0.00000 0.00000 -1.58927 -1.03041 0.00000
|
|
222 9PY 1.91644 -1.31982 0.00000 0.00000 -2.56847
|
|
223 9PZ -5.87827 0.56817 0.00000 0.00000 4.42560
|
|
224 10D 0 -0.00722 -0.00059 0.00000 0.00000 0.00109
|
|
225 10D+1 0.00000 0.00000 -0.00463 -0.00398 0.00000
|
|
226 10D-1 -0.00026 0.00723 0.00000 0.00000 0.00169
|
|
227 10D+2 -0.00907 -0.00099 0.00000 0.00000 0.00414
|
|
228 10D-2 0.00000 0.00000 0.00642 -0.00093 0.00000
|
|
229 11D 0 0.16966 0.06590 0.00000 0.00000 -0.03038
|
|
230 11D+1 0.00000 0.00000 0.10803 0.00872 0.00000
|
|
231 11D-1 -0.05716 0.00397 0.00000 0.00000 0.16318
|
|
232 11D+2 0.17908 0.07991 0.00000 0.00000 0.09339
|
|
233 11D-2 0.00000 0.00000 -0.12044 -0.00711 0.00000
|
|
234 12D 0 1.49188 0.55342 0.00000 0.00000 -0.28236
|
|
235 12D+1 0.00000 0.00000 1.70845 -0.99696 0.00000
|
|
236 12D-1 -0.11952 -0.63283 0.00000 0.00000 0.49433
|
|
237 12D+2 1.21917 -0.38262 0.00000 0.00000 -0.61574
|
|
238 12D-2 0.00000 0.00000 -0.06420 -0.75390 0.00000
|
|
239 13F 0 0.00093 -0.00598 0.00000 0.00000 -0.00452
|
|
240 13F+1 0.00000 0.00000 0.00274 -0.00481 0.00000
|
|
241 13F-1 0.01015 0.00133 0.00000 0.00000 0.00012
|
|
242 13F+2 -0.00539 -0.00259 0.00000 0.00000 -0.00539
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243 13F-2 0.00000 0.00000 0.00709 -0.00059 0.00000
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244 13F+3 0.00000 0.00000 0.00999 -0.00233 0.00000
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245 13F-3 0.01042 0.00026 0.00000 0.00000 0.00489
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246 14F 0 -0.03600 0.06564 0.00000 0.00000 -0.02016
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247 14F+1 0.00000 0.00000 -0.14061 0.12307 0.00000
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248 14F-1 0.15168 0.05312 0.00000 0.00000 -0.01538
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249 14F+2 0.00094 0.08801 0.00000 0.00000 0.00438
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250 14F-2 0.00000 0.00000 0.19694 -0.09164 0.00000
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251 14F+3 0.00000 0.00000 -0.05412 0.07420 0.00000
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252 14F-3 0.08793 -0.05279 0.00000 0.00000 0.00637
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253 5 H 1S -0.00070 0.02843 0.00000 0.00000 -0.01329
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|
254 2S 0.21220 -0.16330 0.00000 0.00000 0.04627
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|
255 3S -4.31837 -8.60117 0.00000 0.00000 12.99867
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|
256 4S 27.55640 -15.80232 0.00000 0.00000 31.69190
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257 5S 1.98757 -0.90818 0.00000 0.00000 0.58604
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258 6PX 0.00000 0.00000 -0.00093 -0.00403 0.00000
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259 6PY -0.00576 -0.00618 0.00000 0.00000 0.01713
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260 6PZ -0.00899 -0.00128 0.00000 0.00000 -0.02062
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261 7PX 0.00000 0.00000 0.00410 0.00231 0.00000
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262 7PY -0.01711 0.19527 0.00000 0.00000 -0.25184
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263 7PZ 0.11203 -0.06592 0.00000 0.00000 0.23936
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264 8PX 0.00000 0.00000 1.27506 -0.27099 0.00000
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265 8PY 2.51113 1.83615 0.00000 0.00000 -1.69128
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266 8PZ 0.32646 -0.28880 0.00000 0.00000 2.07553
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267 9PX 0.00000 0.00000 1.58927 -1.03041 0.00000
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268 9PY -1.91644 1.31982 0.00000 0.00000 -2.56847
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269 9PZ 5.87827 -0.56817 0.00000 0.00000 4.42560
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270 10D 0 -0.00722 -0.00059 0.00000 0.00000 -0.00109
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271 10D+1 0.00000 0.00000 -0.00463 0.00398 0.00000
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272 10D-1 -0.00026 0.00723 0.00000 0.00000 -0.00169
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273 10D+2 -0.00907 -0.00099 0.00000 0.00000 -0.00414
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274 10D-2 0.00000 0.00000 0.00642 0.00093 0.00000
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275 11D 0 0.16966 0.06590 0.00000 0.00000 0.03038
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276 11D+1 0.00000 0.00000 0.10803 -0.00872 0.00000
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277 11D-1 -0.05716 0.00397 0.00000 0.00000 -0.16318
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278 11D+2 0.17908 0.07991 0.00000 0.00000 -0.09339
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279 11D-2 0.00000 0.00000 -0.12044 0.00711 0.00000
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280 12D 0 1.49188 0.55342 0.00000 0.00000 0.28236
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281 12D+1 0.00000 0.00000 1.70845 0.99696 0.00000
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282 12D-1 -0.11952 -0.63283 0.00000 0.00000 -0.49433
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283 12D+2 1.21917 -0.38262 0.00000 0.00000 0.61574
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284 12D-2 0.00000 0.00000 -0.06420 0.75390 0.00000
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285 13F 0 -0.00093 0.00598 0.00000 0.00000 -0.00452
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286 13F+1 0.00000 0.00000 -0.00274 -0.00481 0.00000
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287 13F-1 -0.01015 -0.00133 0.00000 0.00000 0.00012
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288 13F+2 0.00539 0.00259 0.00000 0.00000 -0.00539
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289 13F-2 0.00000 0.00000 -0.00709 -0.00059 0.00000
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290 13F+3 0.00000 0.00000 -0.00999 -0.00233 0.00000
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291 13F-3 -0.01042 -0.00026 0.00000 0.00000 0.00489
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292 14F 0 0.03600 -0.06564 0.00000 0.00000 -0.02016
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293 14F+1 0.00000 0.00000 0.14061 0.12307 0.00000
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294 14F-1 -0.15168 -0.05312 0.00000 0.00000 -0.01538
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295 14F+2 -0.00094 -0.08801 0.00000 0.00000 0.00438
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296 14F-2 0.00000 0.00000 -0.19694 -0.09164 0.00000
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297 14F+3 0.00000 0.00000 0.05412 0.07420 0.00000
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298 14F-3 -0.08793 0.05279 0.00000 0.00000 0.00637
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299 6 H 1S 0.00070 0.02843 0.00000 0.00000 -0.01329
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300 2S -0.21220 -0.16330 0.00000 0.00000 0.04627
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301 3S 4.31837 -8.60117 0.00000 0.00000 12.99867
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302 4S -27.55640 -15.80232 0.00000 0.00000 31.69190
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303 5S -1.98757 -0.90818 0.00000 0.00000 0.58604
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304 6PX 0.00000 0.00000 -0.00093 -0.00403 0.00000
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305 6PY -0.00576 0.00618 0.00000 0.00000 -0.01713
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306 6PZ 0.00899 -0.00128 0.00000 0.00000 -0.02062
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307 7PX 0.00000 0.00000 0.00410 0.00231 0.00000
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308 7PY -0.01711 -0.19527 0.00000 0.00000 0.25184
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309 7PZ -0.11203 -0.06592 0.00000 0.00000 0.23936
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310 8PX 0.00000 0.00000 1.27506 -0.27099 0.00000
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311 8PY 2.51113 -1.83615 0.00000 0.00000 1.69128
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312 8PZ -0.32646 -0.28880 0.00000 0.00000 2.07553
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313 9PX 0.00000 0.00000 1.58927 -1.03041 0.00000
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314 9PY -1.91644 -1.31982 0.00000 0.00000 2.56847
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315 9PZ -5.87827 -0.56817 0.00000 0.00000 4.42560
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316 10D 0 0.00722 -0.00059 0.00000 0.00000 -0.00109
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317 10D+1 0.00000 0.00000 -0.00463 0.00398 0.00000
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318 10D-1 -0.00026 -0.00723 0.00000 0.00000 0.00169
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319 10D+2 0.00907 -0.00099 0.00000 0.00000 -0.00414
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320 10D-2 0.00000 0.00000 -0.00642 -0.00093 0.00000
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321 11D 0 -0.16966 0.06590 0.00000 0.00000 0.03038
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322 11D+1 0.00000 0.00000 0.10803 -0.00872 0.00000
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323 11D-1 -0.05716 -0.00397 0.00000 0.00000 0.16318
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324 11D+2 -0.17908 0.07991 0.00000 0.00000 -0.09339
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325 11D-2 0.00000 0.00000 0.12044 -0.00711 0.00000
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326 12D 0 -1.49188 0.55342 0.00000 0.00000 0.28236
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327 12D+1 0.00000 0.00000 1.70845 0.99696 0.00000
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328 12D-1 -0.11952 0.63283 0.00000 0.00000 0.49433
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329 12D+2 -1.21917 -0.38262 0.00000 0.00000 0.61574
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330 12D-2 0.00000 0.00000 0.06420 -0.75390 0.00000
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331 13F 0 0.00093 0.00598 0.00000 0.00000 -0.00452
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332 13F+1 0.00000 0.00000 -0.00274 -0.00481 0.00000
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333 13F-1 -0.01015 0.00133 0.00000 0.00000 -0.00012
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334 13F+2 -0.00539 0.00259 0.00000 0.00000 -0.00539
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335 13F-2 0.00000 0.00000 0.00709 0.00059 0.00000
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336 13F+3 0.00000 0.00000 -0.00999 -0.00233 0.00000
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337 13F-3 -0.01042 0.00026 0.00000 0.00000 -0.00489
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338 14F 0 -0.03600 -0.06564 0.00000 0.00000 -0.02016
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339 14F+1 0.00000 0.00000 0.14061 0.12307 0.00000
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340 14F-1 -0.15168 0.05312 0.00000 0.00000 0.01538
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341 14F+2 0.00094 -0.08801 0.00000 0.00000 0.00438
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342 14F-2 0.00000 0.00000 0.19694 0.09164 0.00000
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343 14F+3 0.00000 0.00000 0.05412 0.07420 0.00000
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344 14F-3 -0.08793 -0.05279 0.00000 0.00000 -0.00637
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|
66 67 68 69 70
|
|
(B3G)--V (AG)--V (B1G)--V (B2U)--V (B2G)--V
|
|
Eigenvalues -- 0.72811 0.73888 0.76654 0.76922 0.79399
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1 1 C 1S 0.00000 0.02790 0.00000 0.00000 0.00000
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2 2S 0.00000 -0.04063 0.00000 0.00000 0.00000
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3 3S 0.00000 -0.58443 0.00000 0.00000 0.00000
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4 4S 0.00000 9.92538 0.00000 0.00000 0.00000
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5 5S 0.00000 22.07462 0.00000 0.00000 0.00000
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6 6S 0.00000 1.05134 0.00000 0.00000 0.00000
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8 7PY 0.05217 0.00000 0.00000 0.05483 0.00000
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9 7PZ 0.00000 -0.02851 0.00000 0.00000 0.00000
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10 8PX 0.00000 0.00000 0.00000 0.00000 0.03491
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11 8PY 0.41201 0.00000 0.00000 -0.13889 0.00000
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12 8PZ 0.00000 -0.09231 0.00000 0.00000 0.00000
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17 10PY -85.92474 0.00000 0.00000 -2.96927 0.00000
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18 10PZ 0.00000 5.45798 0.00000 0.00000 0.00000
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19 11PX 0.00000 0.00000 0.00000 0.00000 -0.46151
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20 11PY 3.35528 0.00000 0.00000 0.43176 0.00000
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21 11PZ 0.00000 0.32856 0.00000 0.00000 0.00000
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22 12D 0 0.00000 0.00443 0.00000 0.00000 0.00000
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24 12D-1 -0.00532 0.00000 0.00000 0.00483 0.00000
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25 12D+2 0.00000 0.00564 0.00000 0.00000 0.00000
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26 12D-2 0.00000 0.00000 0.01055 0.00000 0.00000
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27 13D 0 0.00000 -0.00600 0.00000 0.00000 0.00000
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28 13D+1 0.00000 0.00000 0.00000 0.00000 0.11311
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29 13D-1 0.16679 0.00000 0.00000 -0.41324 0.00000
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30 13D+2 0.00000 -0.34168 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 -0.09320 0.00000 0.00000
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32 14D 0 0.00000 -1.38485 0.00000 0.00000 0.00000
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33 14D+1 0.00000 0.00000 0.00000 0.00000 5.79065
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34 14D-1 -1.16465 0.00000 0.00000 -2.12577 0.00000
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35 14D+2 0.00000 -1.99138 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 -1.62806 0.00000 0.00000
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37 15D 0 0.00000 -1.76907 0.00000 0.00000 0.00000
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38 15D+1 0.00000 0.00000 0.00000 0.00000 5.51019
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39 15D-1 -12.14080 0.00000 0.00000 -2.11608 0.00000
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40 15D+2 0.00000 0.10460 0.00000 0.00000 0.00000
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41 15D-2 0.00000 0.00000 -2.34307 0.00000 0.00000
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42 16F 0 0.00000 -0.02786 0.00000 0.00000 0.00000
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43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00433
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44 16F-1 0.00578 0.00000 0.00000 -0.00707 0.00000
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45 16F+2 0.00000 -0.01928 0.00000 0.00000 0.00000
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46 16F-2 0.00000 0.00000 -0.00292 0.00000 0.00000
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47 16F+3 0.00000 0.00000 0.00000 0.00000 -0.00173
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48 16F-3 0.00320 0.00000 0.00000 0.01231 0.00000
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49 17F 0 0.00000 0.06868 0.00000 0.00000 0.00000
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50 17F+1 0.00000 0.00000 0.00000 0.00000 -0.09405
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51 17F-1 -0.91132 0.00000 0.00000 -0.07522 0.00000
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52 17F+2 0.00000 -0.16065 0.00000 0.00000 0.00000
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53 17F-2 0.00000 0.00000 0.01645 0.00000 0.00000
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54 17F+3 0.00000 0.00000 0.00000 0.00000 -0.17301
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55 17F-3 0.00511 0.00000 0.00000 0.05413 0.00000
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56 18F 0 0.00000 -0.04631 0.00000 0.00000 0.00000
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57 18F+1 0.00000 0.00000 0.00000 0.00000 -0.84572
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58 18F-1 -2.23269 0.00000 0.00000 0.60943 0.00000
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59 18F+2 0.00000 -0.41937 0.00000 0.00000 0.00000
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60 18F-2 0.00000 0.00000 0.12652 0.00000 0.00000
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61 18F+3 0.00000 0.00000 0.00000 0.00000 -0.32855
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62 18F-3 1.74435 0.00000 0.00000 -0.10586 0.00000
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63 19G 0 0.00000 -0.01058 0.00000 0.00000 0.00000
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64 19G+1 0.00000 0.00000 0.00000 0.00000 -0.00665
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65 19G-1 0.02014 0.00000 0.00000 0.01352 0.00000
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66 19G+2 0.00000 -0.00711 0.00000 0.00000 0.00000
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67 19G-2 0.00000 0.00000 -0.02399 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00180
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69 19G-3 0.00840 0.00000 0.00000 0.00731 0.00000
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70 19G+4 0.00000 0.00517 0.00000 0.00000 0.00000
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71 19G-4 0.00000 0.00000 -0.02285 0.00000 0.00000
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72 20G 0 0.00000 -0.03592 0.00000 0.00000 0.00000
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73 20G+1 0.00000 0.00000 0.00000 0.00000 0.08547
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74 20G-1 0.29704 0.00000 0.00000 -0.08447 0.00000
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75 20G+2 0.00000 -0.00715 0.00000 0.00000 0.00000
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76 20G-2 0.00000 0.00000 0.19923 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 -0.29543
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78 20G-3 0.25123 0.00000 0.00000 -0.02343 0.00000
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79 20G+4 0.00000 0.01115 0.00000 0.00000 0.00000
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|
80 20G-4 0.00000 0.00000 0.19855 0.00000 0.00000
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81 2 C 1S 0.00000 0.02790 0.00000 0.00000 0.00000
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82 2S 0.00000 -0.04063 0.00000 0.00000 0.00000
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83 3S 0.00000 -0.58443 0.00000 0.00000 0.00000
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|
84 4S 0.00000 9.92538 0.00000 0.00000 0.00000
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85 5S 0.00000 22.07462 0.00000 0.00000 0.00000
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86 6S 0.00000 1.05134 0.00000 0.00000 0.00000
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87 7PX 0.00000 0.00000 0.00000 0.00000 -0.00996
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88 7PY -0.05217 0.00000 0.00000 0.05483 0.00000
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90 8PX 0.00000 0.00000 0.00000 0.00000 -0.03491
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91 8PY -0.41201 0.00000 0.00000 -0.13889 0.00000
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92 8PZ 0.00000 0.09231 0.00000 0.00000 0.00000
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93 9PX 0.00000 0.00000 0.00000 0.00000 -0.56626
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94 9PY 3.54183 0.00000 0.00000 -5.83525 0.00000
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96 10PX 0.00000 0.00000 0.00000 0.00000 3.99053
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97 10PY 85.92474 0.00000 0.00000 -2.96927 0.00000
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99 11PX 0.00000 0.00000 0.00000 0.00000 0.46151
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100 11PY -3.35528 0.00000 0.00000 0.43176 0.00000
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101 11PZ 0.00000 -0.32856 0.00000 0.00000 0.00000
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102 12D 0 0.00000 0.00443 0.00000 0.00000 0.00000
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103 12D+1 0.00000 0.00000 0.00000 0.00000 -0.01305
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104 12D-1 -0.00532 0.00000 0.00000 -0.00483 0.00000
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105 12D+2 0.00000 0.00564 0.00000 0.00000 0.00000
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106 12D-2 0.00000 0.00000 0.01055 0.00000 0.00000
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108 13D+1 0.00000 0.00000 0.00000 0.00000 0.11311
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109 13D-1 0.16679 0.00000 0.00000 0.41324 0.00000
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110 13D+2 0.00000 -0.34168 0.00000 0.00000 0.00000
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111 13D-2 0.00000 0.00000 -0.09320 0.00000 0.00000
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112 14D 0 0.00000 -1.38485 0.00000 0.00000 0.00000
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113 14D+1 0.00000 0.00000 0.00000 0.00000 5.79065
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114 14D-1 -1.16465 0.00000 0.00000 2.12577 0.00000
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115 14D+2 0.00000 -1.99138 0.00000 0.00000 0.00000
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116 14D-2 0.00000 0.00000 -1.62806 0.00000 0.00000
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117 15D 0 0.00000 -1.76907 0.00000 0.00000 0.00000
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118 15D+1 0.00000 0.00000 0.00000 0.00000 5.51019
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119 15D-1 -12.14080 0.00000 0.00000 2.11608 0.00000
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120 15D+2 0.00000 0.10460 0.00000 0.00000 0.00000
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121 15D-2 0.00000 0.00000 -2.34307 0.00000 0.00000
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122 16F 0 0.00000 0.02786 0.00000 0.00000 0.00000
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123 16F+1 0.00000 0.00000 0.00000 0.00000 -0.00433
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124 16F-1 -0.00578 0.00000 0.00000 -0.00707 0.00000
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125 16F+2 0.00000 0.01928 0.00000 0.00000 0.00000
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126 16F-2 0.00000 0.00000 0.00292 0.00000 0.00000
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127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00173
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128 16F-3 -0.00320 0.00000 0.00000 0.01231 0.00000
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129 17F 0 0.00000 -0.06868 0.00000 0.00000 0.00000
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130 17F+1 0.00000 0.00000 0.00000 0.00000 0.09405
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131 17F-1 0.91132 0.00000 0.00000 -0.07522 0.00000
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132 17F+2 0.00000 0.16065 0.00000 0.00000 0.00000
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133 17F-2 0.00000 0.00000 -0.01645 0.00000 0.00000
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134 17F+3 0.00000 0.00000 0.00000 0.00000 0.17301
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135 17F-3 -0.00511 0.00000 0.00000 0.05413 0.00000
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136 18F 0 0.00000 0.04631 0.00000 0.00000 0.00000
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137 18F+1 0.00000 0.00000 0.00000 0.00000 0.84572
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138 18F-1 2.23269 0.00000 0.00000 0.60943 0.00000
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139 18F+2 0.00000 0.41937 0.00000 0.00000 0.00000
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140 18F-2 0.00000 0.00000 -0.12652 0.00000 0.00000
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141 18F+3 0.00000 0.00000 0.00000 0.00000 0.32855
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142 18F-3 -1.74435 0.00000 0.00000 -0.10586 0.00000
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143 19G 0 0.00000 -0.01058 0.00000 0.00000 0.00000
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144 19G+1 0.00000 0.00000 0.00000 0.00000 -0.00665
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145 19G-1 0.02014 0.00000 0.00000 -0.01352 0.00000
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146 19G+2 0.00000 -0.00711 0.00000 0.00000 0.00000
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147 19G-2 0.00000 0.00000 -0.02399 0.00000 0.00000
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148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00180
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149 19G-3 0.00840 0.00000 0.00000 -0.00731 0.00000
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150 19G+4 0.00000 0.00517 0.00000 0.00000 0.00000
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151 19G-4 0.00000 0.00000 -0.02285 0.00000 0.00000
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152 20G 0 0.00000 -0.03592 0.00000 0.00000 0.00000
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|
153 20G+1 0.00000 0.00000 0.00000 0.00000 0.08547
|
|
154 20G-1 0.29704 0.00000 0.00000 0.08447 0.00000
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155 20G+2 0.00000 -0.00715 0.00000 0.00000 0.00000
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156 20G-2 0.00000 0.00000 0.19923 0.00000 0.00000
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157 20G+3 0.00000 0.00000 0.00000 0.00000 -0.29543
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158 20G-3 0.25123 0.00000 0.00000 0.02343 0.00000
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159 20G+4 0.00000 0.01115 0.00000 0.00000 0.00000
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|
160 20G-4 0.00000 0.00000 0.19855 0.00000 0.00000
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|
161 3 H 1S -0.01359 0.01109 0.00000 -0.01037 0.00000
|
|
162 2S 0.33694 0.11930 0.00000 -0.20833 0.00000
|
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163 3S 7.90037 -6.28410 0.00000 5.79946 0.00000
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164 4S 102.73691 -8.65836 0.00000 8.29123 0.00000
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173 8PY -0.98329 2.52878 0.00000 -2.94896 0.00000
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200 14F 0 -0.00360 -0.04780 0.00000 0.09699 0.00000
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203 14F+2 -0.04760 -0.07911 0.00000 0.11048 0.00000
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205 14F+3 0.00000 0.00000 0.07918 0.00000 0.17337
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206 14F-3 0.05602 -0.06781 0.00000 0.06031 0.00000
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207 4 H 1S 0.01359 0.01109 0.00000 0.01037 0.00000
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208 2S -0.33694 0.11930 0.00000 0.20833 0.00000
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209 3S -7.90037 -6.28410 0.00000 -5.79946 0.00000
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210 4S -102.73691 -8.65836 0.00000 -8.29123 0.00000
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211 5S 0.36320 -0.34793 0.00000 -0.04225 0.00000
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212 6PX 0.00000 0.00000 -0.00168 0.00000 0.00445
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213 6PY 0.01185 0.01294 0.00000 0.01162 0.00000
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214 6PZ -0.00270 -0.00968 0.00000 -0.00411 0.00000
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215 7PX 0.00000 0.00000 0.02215 0.00000 -0.03728
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216 7PY -0.20743 -0.13426 0.00000 -0.08445 0.00000
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217 7PZ 0.11156 0.06374 0.00000 0.04012 0.00000
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218 8PX 0.00000 0.00000 -0.75250 0.00000 -1.85826
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219 8PY -0.98329 -2.52878 0.00000 -2.94896 0.00000
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220 8PZ -0.65141 1.79590 0.00000 1.69975 0.00000
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221 9PX 0.00000 0.00000 -3.05322 0.00000 -4.21900
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222 9PY -16.74719 -2.79504 0.00000 -3.49586 0.00000
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223 9PZ 9.27890 2.54075 0.00000 0.12925 0.00000
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224 10D 0 -0.00673 -0.00007 0.00000 -0.00236 0.00000
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225 10D+1 0.00000 0.00000 -0.00579 0.00000 -0.00262
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227 10D+2 0.00049 -0.00561 0.00000 -0.00523 0.00000
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228 10D-2 0.00000 0.00000 0.00281 0.00000 0.01200
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229 11D 0 0.14409 0.02233 0.00000 0.04490 0.00000
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230 11D+1 0.00000 0.00000 0.09606 0.00000 0.06258
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231 11D-1 -0.07089 0.19732 0.00000 0.20747 0.00000
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232 11D+2 0.05337 0.17640 0.00000 0.18047 0.00000
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233 11D-2 0.00000 0.00000 -0.01220 0.00000 -0.18032
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234 12D 0 0.69149 -0.11185 0.00000 0.56332 0.00000
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235 12D+1 0.00000 0.00000 1.50037 0.00000 0.32243
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236 12D-1 -1.51731 1.31822 0.00000 1.33486 0.00000
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237 12D+2 0.15089 0.75063 0.00000 1.15103 0.00000
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238 12D-2 0.00000 0.00000 -0.06087 0.00000 -1.92494
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239 13F 0 -0.00384 -0.00368 0.00000 -0.00752 0.00000
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240 13F+1 0.00000 0.00000 0.00006 0.00000 -0.00329
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241 13F-1 0.00983 -0.00168 0.00000 -0.00311 0.00000
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242 13F+2 0.00613 -0.01164 0.00000 -0.01455 0.00000
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243 13F-2 0.00000 0.00000 -0.00038 0.00000 0.00467
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244 13F+3 0.00000 0.00000 0.00236 0.00000 0.00113
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245 13F-3 -0.00407 0.00921 0.00000 0.01140 0.00000
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246 14F 0 0.00360 -0.04780 0.00000 -0.09699 0.00000
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247 14F+1 0.00000 0.00000 -0.21173 0.00000 0.11274
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248 14F-1 0.13794 -0.05790 0.00000 0.00520 0.00000
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249 14F+2 0.04760 -0.07911 0.00000 -0.11048 0.00000
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250 14F-2 0.00000 0.00000 0.13708 0.00000 0.05770
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251 14F+3 0.00000 0.00000 -0.07918 0.00000 0.17337
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252 14F-3 0.05602 0.06781 0.00000 0.06031 0.00000
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253 5 H 1S 0.01359 0.01109 0.00000 -0.01037 0.00000
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254 2S -0.33694 0.11930 0.00000 -0.20833 0.00000
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255 3S -7.90037 -6.28410 0.00000 5.79946 0.00000
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256 4S -102.73691 -8.65836 0.00000 8.29123 0.00000
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257 5S 0.36320 -0.34793 0.00000 0.04225 0.00000
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258 6PX 0.00000 0.00000 0.00168 0.00000 -0.00445
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259 6PY -0.01185 -0.01294 0.00000 0.01162 0.00000
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260 6PZ 0.00270 0.00968 0.00000 -0.00411 0.00000
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261 7PX 0.00000 0.00000 -0.02215 0.00000 0.03728
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262 7PY 0.20743 0.13426 0.00000 -0.08445 0.00000
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263 7PZ -0.11156 -0.06374 0.00000 0.04012 0.00000
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264 8PX 0.00000 0.00000 0.75250 0.00000 1.85826
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265 8PY 0.98329 2.52878 0.00000 -2.94896 0.00000
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266 8PZ 0.65141 -1.79590 0.00000 1.69975 0.00000
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267 9PX 0.00000 0.00000 3.05322 0.00000 4.21900
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268 9PY 16.74719 2.79504 0.00000 -3.49586 0.00000
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269 9PZ -9.27890 -2.54075 0.00000 0.12925 0.00000
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270 10D 0 -0.00673 -0.00007 0.00000 0.00236 0.00000
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271 10D+1 0.00000 0.00000 -0.00579 0.00000 -0.00262
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272 10D-1 0.00725 -0.00626 0.00000 0.00843 0.00000
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273 10D+2 0.00049 -0.00561 0.00000 0.00523 0.00000
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274 10D-2 0.00000 0.00000 0.00281 0.00000 0.01200
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275 11D 0 0.14409 0.02233 0.00000 -0.04490 0.00000
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276 11D+1 0.00000 0.00000 0.09606 0.00000 0.06258
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277 11D-1 -0.07089 0.19732 0.00000 -0.20747 0.00000
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278 11D+2 0.05337 0.17640 0.00000 -0.18047 0.00000
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279 11D-2 0.00000 0.00000 -0.01220 0.00000 -0.18032
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280 12D 0 0.69149 -0.11185 0.00000 -0.56332 0.00000
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281 12D+1 0.00000 0.00000 1.50037 0.00000 0.32243
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282 12D-1 -1.51731 1.31822 0.00000 -1.33486 0.00000
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283 12D+2 0.15089 0.75063 0.00000 -1.15103 0.00000
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284 12D-2 0.00000 0.00000 -0.06087 0.00000 -1.92494
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285 13F 0 0.00384 0.00368 0.00000 -0.00752 0.00000
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286 13F+1 0.00000 0.00000 -0.00006 0.00000 0.00329
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287 13F-1 -0.00983 0.00168 0.00000 -0.00311 0.00000
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288 13F+2 -0.00613 0.01164 0.00000 -0.01455 0.00000
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289 13F-2 0.00000 0.00000 0.00038 0.00000 -0.00467
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290 13F+3 0.00000 0.00000 -0.00236 0.00000 -0.00113
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291 13F-3 0.00407 -0.00921 0.00000 0.01140 0.00000
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292 14F 0 -0.00360 0.04780 0.00000 -0.09699 0.00000
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293 14F+1 0.00000 0.00000 0.21173 0.00000 -0.11274
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294 14F-1 -0.13794 0.05790 0.00000 0.00520 0.00000
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295 14F+2 -0.04760 0.07911 0.00000 -0.11048 0.00000
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296 14F-2 0.00000 0.00000 -0.13708 0.00000 -0.05770
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297 14F+3 0.00000 0.00000 0.07918 0.00000 -0.17337
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298 14F-3 -0.05602 -0.06781 0.00000 0.06031 0.00000
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299 6 H 1S -0.01359 0.01109 0.00000 0.01037 0.00000
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300 2S 0.33694 0.11930 0.00000 0.20833 0.00000
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301 3S 7.90037 -6.28410 0.00000 -5.79946 0.00000
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302 4S 102.73691 -8.65836 0.00000 -8.29123 0.00000
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303 5S -0.36320 -0.34793 0.00000 -0.04225 0.00000
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304 6PX 0.00000 0.00000 -0.00168 0.00000 -0.00445
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305 6PY -0.01185 0.01294 0.00000 0.01162 0.00000
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306 6PZ -0.00270 0.00968 0.00000 0.00411 0.00000
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307 7PX 0.00000 0.00000 0.02215 0.00000 0.03728
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308 7PY 0.20743 -0.13426 0.00000 -0.08445 0.00000
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309 7PZ 0.11156 -0.06374 0.00000 -0.04012 0.00000
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310 8PX 0.00000 0.00000 -0.75250 0.00000 1.85826
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311 8PY 0.98329 -2.52878 0.00000 -2.94896 0.00000
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312 8PZ -0.65141 -1.79590 0.00000 -1.69975 0.00000
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313 9PX 0.00000 0.00000 -3.05322 0.00000 4.21900
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314 9PY 16.74719 -2.79504 0.00000 -3.49586 0.00000
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315 9PZ 9.27890 -2.54075 0.00000 -0.12925 0.00000
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316 10D 0 0.00673 -0.00007 0.00000 -0.00236 0.00000
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318 10D-1 0.00725 0.00626 0.00000 0.00843 0.00000
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319 10D+2 -0.00049 -0.00561 0.00000 -0.00523 0.00000
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320 10D-2 0.00000 0.00000 0.00281 0.00000 -0.01200
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321 11D 0 -0.14409 0.02233 0.00000 0.04490 0.00000
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322 11D+1 0.00000 0.00000 -0.09606 0.00000 0.06258
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329 12D+2 -0.15089 0.75063 0.00000 1.15103 0.00000
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330 12D-2 0.00000 0.00000 -0.06087 0.00000 1.92494
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331 13F 0 -0.00384 0.00368 0.00000 0.00752 0.00000
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332 13F+1 0.00000 0.00000 0.00006 0.00000 0.00329
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333 13F-1 -0.00983 -0.00168 0.00000 -0.00311 0.00000
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334 13F+2 0.00613 0.01164 0.00000 0.01455 0.00000
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335 13F-2 0.00000 0.00000 0.00038 0.00000 0.00467
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336 13F+3 0.00000 0.00000 0.00236 0.00000 -0.00113
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337 13F-3 0.00407 0.00921 0.00000 0.01140 0.00000
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338 14F 0 0.00360 0.04780 0.00000 0.09699 0.00000
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340 14F-1 -0.13794 -0.05790 0.00000 0.00520 0.00000
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341 14F+2 0.04760 0.07911 0.00000 0.11048 0.00000
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342 14F-2 0.00000 0.00000 -0.13708 0.00000 0.05770
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343 14F+3 0.00000 0.00000 -0.07918 0.00000 -0.17337
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344 14F-3 -0.05602 0.06781 0.00000 0.06031 0.00000
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71 72 73 74 75
|
|
(B1U)--V (B2U)--V (B1G)--V (B1U)--V (AU)--V
|
|
Eigenvalues -- 0.83249 0.83913 0.84956 0.85060 0.85844
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1 1 C 1S -0.04716 0.00000 0.00000 0.01759 0.00000
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2 2S 0.07379 0.00000 0.00000 -0.04552 0.00000
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3 3S 0.42373 0.00000 0.00000 -0.30418 0.00000
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4 4S -6.32101 0.00000 0.00000 -3.68368 0.00000
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5 5S -10.92259 0.00000 0.00000 50.43272 0.00000
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6 6S 2.36338 0.00000 0.00000 40.66920 0.00000
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8 7PY 0.00000 0.02509 0.00000 0.00000 0.00000
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9 7PZ -0.07149 0.00000 0.00000 0.01767 0.00000
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14 9PY 0.00000 -1.72754 0.00000 0.00000 0.00000
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20 11PY 0.00000 -1.04663 0.00000 0.00000 0.00000
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21 11PZ 2.17125 0.00000 0.00000 -7.23467 0.00000
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26 12D-2 0.00000 0.00000 0.02397 0.00000 0.00305
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29 13D-1 0.00000 0.05722 0.00000 0.00000 0.00000
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30 13D+2 0.22409 0.00000 0.00000 0.02601 0.00000
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31 13D-2 0.00000 0.00000 -0.02492 0.00000 -0.00483
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32 14D 0 0.99897 0.00000 0.00000 3.58350 0.00000
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34 14D-1 0.00000 -4.56005 0.00000 0.00000 0.00000
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35 14D+2 2.01356 0.00000 0.00000 -2.35784 0.00000
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36 14D-2 0.00000 0.00000 -0.68738 0.00000 3.16715
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37 15D 0 -0.81106 0.00000 0.00000 8.68306 0.00000
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38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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39 15D-1 0.00000 -7.34856 0.00000 0.00000 0.00000
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40 15D+2 -2.67256 0.00000 0.00000 0.62446 0.00000
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41 15D-2 0.00000 0.00000 -1.21438 0.00000 6.43565
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42 16F 0 0.00365 0.00000 0.00000 -0.00732 0.00000
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43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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44 16F-1 0.00000 -0.00177 0.00000 0.00000 0.00000
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45 16F+2 0.01040 0.00000 0.00000 -0.01163 0.00000
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46 16F-2 0.00000 0.00000 0.00255 0.00000 -0.00060
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47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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48 16F-3 0.00000 0.00463 0.00000 0.00000 0.00000
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49 17F 0 0.33047 0.00000 0.00000 0.04256 0.00000
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50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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51 17F-1 0.00000 -0.36144 0.00000 0.00000 0.00000
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52 17F+2 0.19479 0.00000 0.00000 0.11220 0.00000
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53 17F-2 0.00000 0.00000 -0.18181 0.00000 0.27697
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54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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55 17F-3 0.00000 -0.15002 0.00000 0.00000 0.00000
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56 18F 0 -1.26208 0.00000 0.00000 2.36788 0.00000
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57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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58 18F-1 0.00000 -0.64673 0.00000 0.00000 0.00000
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59 18F+2 -1.32740 0.00000 0.00000 2.07213 0.00000
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60 18F-2 0.00000 0.00000 -0.88113 0.00000 -1.48432
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61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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62 18F-3 0.00000 -0.21238 0.00000 0.00000 0.00000
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63 19G 0 -0.00156 0.00000 0.00000 -0.01536 0.00000
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64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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65 19G-1 0.00000 -0.00938 0.00000 0.00000 0.00000
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66 19G+2 -0.01333 0.00000 0.00000 -0.00412 0.00000
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67 19G-2 0.00000 0.00000 0.01810 0.00000 0.01768
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69 19G-3 0.00000 0.00397 0.00000 0.00000 0.00000
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70 19G+4 -0.00720 0.00000 0.00000 -0.00670 0.00000
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71 19G-4 0.00000 0.00000 0.00864 0.00000 0.00979
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72 20G 0 -0.39695 0.00000 0.00000 0.05131 0.00000
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76 20G-2 0.00000 0.00000 -0.19243 0.00000 -0.34096
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 -0.03523 0.00000 0.00000 0.00000
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79 20G+4 -0.12492 0.00000 0.00000 0.03332 0.00000
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80 20G-4 0.00000 0.00000 -0.06960 0.00000 -0.30069
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81 2 C 1S 0.04716 0.00000 0.00000 -0.01759 0.00000
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82 2S -0.07379 0.00000 0.00000 0.04552 0.00000
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157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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162 2S -0.22604 -0.01288 0.00000 0.00138 0.00000
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163 3S 0.75547 5.92326 0.00000 -1.24859 0.00000
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164 4S -4.50562 16.90378 0.00000 5.03690 0.00000
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165 5S -1.29058 1.06049 0.00000 2.12477 0.00000
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180 10D-1 -0.00583 0.00906 0.00000 -0.00854 0.00000
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181 10D+2 0.00466 0.00666 0.00000 -0.00446 0.00000
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182 10D-2 0.00000 0.00000 0.00341 0.00000 -0.00641
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190 12D-1 0.91917 -0.82048 0.00000 2.30031 0.00000
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198 13F+3 0.00000 0.00000 -0.00538 0.00000 0.00324
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199 13F-3 0.00264 0.00820 0.00000 -0.00502 0.00000
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206 14F-3 0.06811 -0.07988 0.00000 -0.08222 0.00000
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207 4 H 1S -0.01445 -0.01118 0.00000 -0.00055 0.00000
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208 2S -0.22604 0.01288 0.00000 0.00138 0.00000
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209 3S 0.75547 -5.92326 0.00000 -1.24859 0.00000
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210 4S -4.50562 -16.90378 0.00000 5.03690 0.00000
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211 5S -1.29058 -1.06049 0.00000 2.12477 0.00000
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212 6PX 0.00000 0.00000 -0.01813 0.00000 -0.01056
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213 6PY 0.00137 0.00320 0.00000 0.00301 0.00000
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214 6PZ 0.01228 0.00280 0.00000 0.00078 0.00000
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215 7PX 0.00000 0.00000 0.07810 0.00000 0.07573
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216 7PY -0.04340 -0.06805 0.00000 -0.03208 0.00000
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217 7PZ -0.15108 -0.03288 0.00000 0.01141 0.00000
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218 8PX 0.00000 0.00000 -1.25728 0.00000 0.83360
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219 8PY 0.91782 -2.08282 0.00000 -1.30740 0.00000
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220 8PZ -2.58532 -0.99112 0.00000 -0.60051 0.00000
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221 9PX 0.00000 0.00000 -2.13076 0.00000 4.76902
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222 9PY 0.27994 -3.06328 0.00000 -0.70450 0.00000
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223 9PZ -2.86458 -3.29295 0.00000 -6.18667 0.00000
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224 10D 0 -0.00812 -0.00570 0.00000 -0.00075 0.00000
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225 10D+1 0.00000 0.00000 0.00589 0.00000 0.01312
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226 10D-1 0.00583 0.00906 0.00000 0.00854 0.00000
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227 10D+2 0.00466 -0.00666 0.00000 -0.00446 0.00000
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228 10D-2 0.00000 0.00000 0.00341 0.00000 -0.00641
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229 11D 0 0.19123 0.14460 0.00000 0.05317 0.00000
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230 11D+1 0.00000 0.00000 -0.03778 0.00000 -0.19483
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231 11D-1 -0.18916 -0.13674 0.00000 -0.08537 0.00000
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232 11D+2 -0.05442 0.13139 0.00000 0.09253 0.00000
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233 11D-2 0.00000 0.00000 -0.08904 0.00000 0.07117
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234 12D 0 1.50953 1.72181 0.00000 -0.04152 0.00000
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235 12D+1 0.00000 0.00000 0.00280 0.00000 -2.10879
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236 12D-1 -0.91917 -0.82048 0.00000 -2.30031 0.00000
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237 12D+2 -0.58830 -0.20704 0.00000 0.86955 0.00000
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238 12D-2 0.00000 0.00000 -1.35644 0.00000 -0.15980
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239 13F 0 0.00238 0.00767 0.00000 -0.00791 0.00000
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240 13F+1 0.00000 0.00000 -0.00075 0.00000 0.00078
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241 13F-1 0.00954 0.00905 0.00000 0.00504 0.00000
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242 13F+2 0.00568 0.00472 0.00000 -0.00559 0.00000
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243 13F-2 0.00000 0.00000 0.00397 0.00000 -0.00178
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244 13F+3 0.00000 0.00000 0.00538 0.00000 -0.00324
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245 13F-3 -0.00264 0.00820 0.00000 0.00502 0.00000
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246 14F 0 -0.10469 -0.06542 0.00000 0.20061 0.00000
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247 14F+1 0.00000 0.00000 0.14726 0.00000 0.28301
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248 14F-1 0.12080 0.17830 0.00000 0.09504 0.00000
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249 14F+2 -0.00008 0.08151 0.00000 0.20077 0.00000
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250 14F-2 0.00000 0.00000 -0.00523 0.00000 -0.21339
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251 14F+3 0.00000 0.00000 0.13295 0.00000 0.10304
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252 14F-3 -0.06811 -0.07988 0.00000 0.08222 0.00000
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253 5 H 1S 0.01445 0.01118 0.00000 0.00055 0.00000
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254 2S 0.22604 -0.01288 0.00000 -0.00138 0.00000
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255 3S -0.75547 5.92326 0.00000 1.24859 0.00000
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256 4S 4.50562 16.90378 0.00000 -5.03690 0.00000
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257 5S 1.29058 1.06049 0.00000 -2.12477 0.00000
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258 6PX 0.00000 0.00000 0.01813 0.00000 -0.01056
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259 6PY 0.00137 0.00320 0.00000 0.00301 0.00000
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260 6PZ 0.01228 0.00280 0.00000 0.00078 0.00000
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261 7PX 0.00000 0.00000 -0.07810 0.00000 0.07573
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262 7PY -0.04340 -0.06805 0.00000 -0.03208 0.00000
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263 7PZ -0.15108 -0.03288 0.00000 0.01141 0.00000
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264 8PX 0.00000 0.00000 1.25728 0.00000 0.83360
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265 8PY 0.91782 -2.08282 0.00000 -1.30740 0.00000
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266 8PZ -2.58532 -0.99112 0.00000 -0.60051 0.00000
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267 9PX 0.00000 0.00000 2.13076 0.00000 4.76902
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268 9PY 0.27994 -3.06328 0.00000 -0.70450 0.00000
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269 9PZ -2.86458 -3.29295 0.00000 -6.18667 0.00000
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270 10D 0 0.00812 0.00570 0.00000 0.00075 0.00000
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271 10D+1 0.00000 0.00000 0.00589 0.00000 -0.01312
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272 10D-1 -0.00583 -0.00906 0.00000 -0.00854 0.00000
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273 10D+2 -0.00466 0.00666 0.00000 0.00446 0.00000
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274 10D-2 0.00000 0.00000 0.00341 0.00000 0.00641
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275 11D 0 -0.19123 -0.14460 0.00000 -0.05317 0.00000
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276 11D+1 0.00000 0.00000 -0.03778 0.00000 0.19483
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277 11D-1 0.18916 0.13674 0.00000 0.08537 0.00000
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278 11D+2 0.05442 -0.13139 0.00000 -0.09253 0.00000
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279 11D-2 0.00000 0.00000 -0.08904 0.00000 -0.07117
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280 12D 0 -1.50953 -1.72181 0.00000 0.04152 0.00000
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281 12D+1 0.00000 0.00000 0.00280 0.00000 2.10879
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282 12D-1 0.91917 0.82048 0.00000 2.30031 0.00000
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283 12D+2 0.58830 0.20704 0.00000 -0.86955 0.00000
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284 12D-2 0.00000 0.00000 -1.35644 0.00000 0.15980
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285 13F 0 0.00238 0.00767 0.00000 -0.00791 0.00000
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286 13F+1 0.00000 0.00000 0.00075 0.00000 0.00078
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287 13F-1 0.00954 0.00905 0.00000 0.00504 0.00000
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288 13F+2 0.00568 0.00472 0.00000 -0.00559 0.00000
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289 13F-2 0.00000 0.00000 -0.00397 0.00000 -0.00178
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290 13F+3 0.00000 0.00000 -0.00538 0.00000 -0.00324
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291 13F-3 -0.00264 0.00820 0.00000 0.00502 0.00000
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292 14F 0 -0.10469 -0.06542 0.00000 0.20061 0.00000
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293 14F+1 0.00000 0.00000 -0.14726 0.00000 0.28301
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294 14F-1 0.12080 0.17830 0.00000 0.09504 0.00000
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295 14F+2 -0.00008 0.08151 0.00000 0.20077 0.00000
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296 14F-2 0.00000 0.00000 0.00523 0.00000 -0.21339
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297 14F+3 0.00000 0.00000 -0.13295 0.00000 0.10304
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298 14F-3 -0.06811 -0.07988 0.00000 0.08222 0.00000
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299 6 H 1S 0.01445 -0.01118 0.00000 0.00055 0.00000
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300 2S 0.22604 0.01288 0.00000 -0.00138 0.00000
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301 3S -0.75547 -5.92326 0.00000 1.24859 0.00000
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302 4S 4.50562 -16.90378 0.00000 -5.03690 0.00000
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303 5S 1.29058 -1.06049 0.00000 -2.12477 0.00000
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304 6PX 0.00000 0.00000 -0.01813 0.00000 0.01056
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|
305 6PY -0.00137 0.00320 0.00000 -0.00301 0.00000
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306 6PZ 0.01228 -0.00280 0.00000 0.00078 0.00000
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307 7PX 0.00000 0.00000 0.07810 0.00000 -0.07573
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308 7PY 0.04340 -0.06805 0.00000 0.03208 0.00000
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309 7PZ -0.15108 0.03288 0.00000 0.01141 0.00000
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310 8PX 0.00000 0.00000 -1.25728 0.00000 -0.83360
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311 8PY -0.91782 -2.08282 0.00000 1.30740 0.00000
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312 8PZ -2.58532 0.99112 0.00000 -0.60051 0.00000
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313 9PX 0.00000 0.00000 -2.13076 0.00000 -4.76902
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314 9PY -0.27994 -3.06328 0.00000 0.70450 0.00000
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315 9PZ -2.86458 3.29295 0.00000 -6.18667 0.00000
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316 10D 0 0.00812 -0.00570 0.00000 0.00075 0.00000
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317 10D+1 0.00000 0.00000 -0.00589 0.00000 0.01312
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318 10D-1 0.00583 -0.00906 0.00000 0.00854 0.00000
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319 10D+2 -0.00466 -0.00666 0.00000 0.00446 0.00000
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320 10D-2 0.00000 0.00000 0.00341 0.00000 0.00641
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321 11D 0 -0.19123 0.14460 0.00000 -0.05317 0.00000
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|
322 11D+1 0.00000 0.00000 0.03778 0.00000 -0.19483
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|
323 11D-1 -0.18916 0.13674 0.00000 -0.08537 0.00000
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324 11D+2 0.05442 0.13139 0.00000 -0.09253 0.00000
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325 11D-2 0.00000 0.00000 -0.08904 0.00000 -0.07117
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326 12D 0 -1.50953 1.72181 0.00000 0.04152 0.00000
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|
327 12D+1 0.00000 0.00000 -0.00280 0.00000 -2.10879
|
|
328 12D-1 -0.91917 0.82048 0.00000 -2.30031 0.00000
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|
329 12D+2 0.58830 -0.20704 0.00000 -0.86955 0.00000
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|
330 12D-2 0.00000 0.00000 -1.35644 0.00000 0.15980
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|
331 13F 0 0.00238 -0.00767 0.00000 -0.00791 0.00000
|
|
332 13F+1 0.00000 0.00000 -0.00075 0.00000 -0.00078
|
|
333 13F-1 -0.00954 0.00905 0.00000 -0.00504 0.00000
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|
334 13F+2 0.00568 -0.00472 0.00000 -0.00559 0.00000
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|
335 13F-2 0.00000 0.00000 -0.00397 0.00000 -0.00178
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|
336 13F+3 0.00000 0.00000 0.00538 0.00000 0.00324
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|
337 13F-3 0.00264 0.00820 0.00000 -0.00502 0.00000
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|
338 14F 0 -0.10469 0.06542 0.00000 0.20061 0.00000
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|
339 14F+1 0.00000 0.00000 0.14726 0.00000 -0.28301
|
|
340 14F-1 -0.12080 0.17830 0.00000 -0.09504 0.00000
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|
341 14F+2 -0.00008 -0.08151 0.00000 0.20077 0.00000
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|
342 14F-2 0.00000 0.00000 0.00523 0.00000 -0.21339
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|
343 14F+3 0.00000 0.00000 0.13295 0.00000 -0.10304
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|
344 14F-3 0.06811 -0.07988 0.00000 -0.08222 0.00000
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|
76 77 78 79 80
|
|
(B1U)--V (B3G)--V (AG)--V (B3U)--V (B3G)--V
|
|
Eigenvalues -- 0.87396 0.87617 0.88410 0.88777 0.95231
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267 9PX 0.00000 0.00000 0.00000 -0.81290 0.00000
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268 9PY 3.30746 7.16028 -4.42296 0.00000 8.62653
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269 9PZ 0.82865 -1.15523 -7.71380 0.00000 -2.35823
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270 10D 0 -0.00280 -0.00202 0.01212 0.00000 0.00085
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271 10D+1 0.00000 0.00000 0.00000 0.00425 0.00000
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272 10D-1 -0.00259 0.01007 -0.00077 0.00000 -0.00764
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273 10D+2 -0.00901 0.00247 0.01163 0.00000 -0.00361
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274 10D-2 0.00000 0.00000 0.00000 0.00027 0.00000
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275 11D 0 0.04113 -0.01346 -0.19222 0.00000 -0.04032
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276 11D+1 0.00000 0.00000 0.00000 -0.08188 0.00000
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277 11D-1 -0.04948 -0.25252 0.13110 0.00000 0.11703
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278 11D+2 0.08808 -0.17380 -0.07394 0.00000 -0.00797
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279 11D-2 0.00000 0.00000 0.00000 0.08005 0.00000
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280 12D 0 -1.05286 0.32306 -1.51864 0.00000 0.68488
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281 12D+1 0.00000 0.00000 0.00000 -1.67244 0.00000
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282 12D-1 -0.26640 -2.36836 0.82845 0.00000 1.46893
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283 12D+2 1.64618 -1.65519 -2.05208 0.00000 -0.96378
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284 12D-2 0.00000 0.00000 0.00000 0.35152 0.00000
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285 13F 0 0.00589 -0.00413 -0.00367 0.00000 -0.00239
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286 13F+1 0.00000 0.00000 0.00000 -0.00183 0.00000
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287 13F-1 -0.00596 0.00074 0.00926 0.00000 0.00247
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288 13F+2 -0.00009 -0.01060 0.00921 0.00000 -0.00004
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289 13F-2 0.00000 0.00000 0.00000 0.00229 0.00000
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290 13F+3 0.00000 0.00000 0.00000 0.01456 0.00000
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291 13F-3 -0.00489 0.00740 -0.00442 0.00000 -0.00501
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292 14F 0 -0.19224 -0.07130 -0.02352 0.00000 0.17108
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293 14F+1 0.00000 0.00000 0.00000 -0.08677 0.00000
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294 14F-1 0.02460 -0.05162 0.20162 0.00000 0.11574
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295 14F+2 -0.04315 -0.14210 -0.10082 0.00000 0.08395
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296 14F-2 0.00000 0.00000 0.00000 0.25628 0.00000
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297 14F+3 0.00000 0.00000 0.00000 0.01481 0.00000
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298 14F-3 -0.15678 0.07815 0.17323 0.00000 0.22521
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299 6 H 1S 0.00962 -0.00621 -0.01099 0.00000 -0.02711
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300 2S 0.20219 0.03864 0.07825 0.00000 -0.09660
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301 3S 5.47942 -6.79963 -7.23080 0.00000 4.34085
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302 4S 2.76507 65.69124 -12.27395 0.00000 54.94725
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303 5S -2.07129 -2.87623 -0.25942 0.00000 -5.17552
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304 6PX 0.00000 0.00000 0.00000 -0.00215 0.00000
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305 6PY -0.01651 0.01772 0.00625 0.00000 0.01275
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306 6PZ -0.00375 0.01052 0.00987 0.00000 -0.00124
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307 7PX 0.00000 0.00000 0.00000 0.00510 0.00000
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308 7PY 0.17438 -0.18084 -0.08153 0.00000 -0.08759
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309 7PZ 0.09079 -0.08915 -0.09772 0.00000 0.04893
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310 8PX 0.00000 0.00000 0.00000 -0.68861 0.00000
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311 8PY -0.98023 -3.24312 0.47089 0.00000 2.11480
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312 8PZ 0.19155 -2.65818 -2.64080 0.00000 0.98441
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313 9PX 0.00000 0.00000 0.00000 -0.81290 0.00000
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314 9PY -3.30746 7.16028 4.42296 0.00000 8.62653
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315 9PZ 0.82865 1.15523 -7.71380 0.00000 2.35823
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316 10D 0 -0.00280 0.00202 0.01212 0.00000 -0.00085
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319 10D+2 -0.00901 -0.00247 0.01163 0.00000 0.00361
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320 10D-2 0.00000 0.00000 0.00000 -0.00027 0.00000
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321 11D 0 0.04113 0.01346 -0.19222 0.00000 0.04032
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322 11D+1 0.00000 0.00000 0.00000 -0.08188 0.00000
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323 11D-1 0.04948 -0.25252 -0.13110 0.00000 0.11703
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324 11D+2 0.08808 0.17380 -0.07394 0.00000 0.00797
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325 11D-2 0.00000 0.00000 0.00000 -0.08005 0.00000
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327 12D+1 0.00000 0.00000 0.00000 -1.67244 0.00000
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328 12D-1 0.26640 -2.36836 -0.82845 0.00000 1.46893
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329 12D+2 1.64618 1.65519 -2.05208 0.00000 0.96378
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330 12D-2 0.00000 0.00000 0.00000 -0.35152 0.00000
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331 13F 0 0.00589 0.00413 -0.00367 0.00000 0.00239
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332 13F+1 0.00000 0.00000 0.00000 -0.00183 0.00000
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333 13F-1 0.00596 0.00074 -0.00926 0.00000 0.00247
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334 13F+2 -0.00009 0.01060 0.00921 0.00000 0.00004
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335 13F-2 0.00000 0.00000 0.00000 -0.00229 0.00000
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336 13F+3 0.00000 0.00000 0.00000 0.01456 0.00000
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337 13F-3 0.00489 0.00740 0.00442 0.00000 -0.00501
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338 14F 0 -0.19224 0.07130 -0.02352 0.00000 -0.17108
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339 14F+1 0.00000 0.00000 0.00000 -0.08677 0.00000
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340 14F-1 -0.02460 -0.05162 -0.20162 0.00000 0.11574
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341 14F+2 -0.04315 0.14210 -0.10082 0.00000 -0.08395
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342 14F-2 0.00000 0.00000 0.00000 -0.25628 0.00000
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343 14F+3 0.00000 0.00000 0.00000 0.01481 0.00000
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344 14F-3 0.15678 0.07815 -0.17323 0.00000 0.22521
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81 82 83 84 85
|
|
(B1U)--V (AU)--V (B3U)--V (AG)--V (B3G)--V
|
|
Eigenvalues -- 0.96732 0.98768 1.01174 1.02092 1.03328
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1 1 C 1S 0.01703 0.00000 0.00000 -0.00574 0.00000
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2 2S -0.03249 0.00000 0.00000 0.01246 0.00000
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3 3S -0.83980 0.00000 0.00000 0.01530 0.00000
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4 4S 13.13957 0.00000 0.00000 -6.13046 0.00000
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5 5S 56.09164 0.00000 0.00000 10.11603 0.00000
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20 11PY 0.00000 0.00000 0.00000 0.00000 1.62384
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29 13D-1 0.00000 0.00000 0.00000 0.00000 0.19168
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31 13D-2 0.00000 0.15838 0.00000 0.00000 0.00000
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34 14D-1 0.00000 0.00000 0.00000 0.00000 -20.39855
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35 14D+2 2.65293 0.00000 0.00000 0.84466 0.00000
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36 14D-2 0.00000 3.75380 0.00000 0.00000 0.00000
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38 15D+1 0.00000 0.00000 0.78941 0.00000 0.00000
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39 15D-1 0.00000 0.00000 0.00000 0.00000 -11.05038
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40 15D+2 16.14248 0.00000 0.00000 -1.29163 0.00000
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41 15D-2 0.00000 9.36347 0.00000 0.00000 0.00000
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42 16F 0 -0.01685 0.00000 0.00000 -0.00546 0.00000
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45 16F+2 -0.01405 0.00000 0.00000 0.01911 0.00000
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46 16F-2 0.00000 -0.00429 0.00000 0.00000 0.00000
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47 16F+3 0.00000 0.00000 0.00777 0.00000 0.00000
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48 16F-3 0.00000 0.00000 0.00000 0.00000 -0.00846
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49 17F 0 -0.29704 0.00000 0.00000 -0.03243 0.00000
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52 17F+2 -0.19191 0.00000 0.00000 -0.34449 0.00000
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55 17F-3 0.00000 0.00000 0.00000 0.00000 0.18807
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56 18F 0 -0.34272 0.00000 0.00000 -1.26346 0.00000
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58 18F-1 0.00000 0.00000 0.00000 0.00000 1.83701
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60 18F-2 0.00000 -3.13916 0.00000 0.00000 0.00000
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61 18F+3 0.00000 0.00000 1.82877 0.00000 0.00000
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62 18F-3 0.00000 0.00000 0.00000 0.00000 1.42906
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80 20G-4 0.00000 0.03842 0.00000 0.00000 0.00000
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81 2 C 1S -0.01703 0.00000 0.00000 -0.00574 0.00000
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82 2S 0.03249 0.00000 0.00000 0.01246 0.00000
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83 3S 0.83980 0.00000 0.00000 0.01530 0.00000
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84 4S -13.13957 0.00000 0.00000 -6.13046 0.00000
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85 5S -56.09164 0.00000 0.00000 10.11603 0.00000
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114 14D-1 0.00000 0.00000 0.00000 0.00000 -20.39855
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115 14D+2 -2.65293 0.00000 0.00000 0.84466 0.00000
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116 14D-2 0.00000 -3.75380 0.00000 0.00000 0.00000
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119 15D-1 0.00000 0.00000 0.00000 0.00000 -11.05038
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120 15D+2 -16.14248 0.00000 0.00000 -1.29163 0.00000
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121 15D-2 0.00000 -9.36347 0.00000 0.00000 0.00000
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124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00436
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125 16F+2 -0.01405 0.00000 0.00000 -0.01911 0.00000
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127 16F+3 0.00000 0.00000 0.00777 0.00000 0.00000
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128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00846
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131 17F-1 0.00000 0.00000 0.00000 0.00000 0.39886
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133 17F-2 0.00000 0.11932 0.00000 0.00000 0.00000
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160 20G-4 0.00000 -0.03842 0.00000 0.00000 0.00000
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161 3 H 1S 0.01661 0.00000 0.00000 -0.00678 0.00571
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162 2S 0.05925 0.00000 0.00000 -0.33974 0.56911
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163 3S -0.30761 0.00000 0.00000 -1.45084 24.54785
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164 4S 36.70989 0.00000 0.00000 -3.53967 68.39246
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186 11D+2 0.18168 0.00000 0.00000 0.00856 0.03288
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187 11D-2 0.00000 0.12765 0.03890 0.00000 0.00000
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188 12D 0 2.90653 0.00000 0.00000 1.37380 -2.80441
|
|
189 12D+1 0.00000 1.68651 -1.11909 0.00000 0.00000
|
|
190 12D-1 -1.24498 0.00000 0.00000 1.02492 -0.78246
|
|
191 12D+2 2.19818 0.00000 0.00000 -0.47383 1.49944
|
|
192 12D-2 0.00000 1.68172 1.34251 0.00000 0.00000
|
|
193 13F 0 -0.00494 0.00000 0.00000 -0.00348 -0.00693
|
|
194 13F+1 0.00000 0.00623 -0.00845 0.00000 0.00000
|
|
195 13F-1 -0.00338 0.00000 0.00000 -0.01087 0.00034
|
|
196 13F+2 -0.00617 0.00000 0.00000 0.00327 -0.00830
|
|
197 13F-2 0.00000 -0.00256 -0.00313 0.00000 0.00000
|
|
198 13F+3 0.00000 0.00691 -0.00210 0.00000 0.00000
|
|
199 13F-3 -0.00549 0.00000 0.00000 -0.00255 0.00341
|
|
200 14F 0 -0.31064 0.00000 0.00000 -0.01683 0.26200
|
|
201 14F+1 0.00000 -0.06363 0.14467 0.00000 0.00000
|
|
202 14F-1 -0.16638 0.00000 0.00000 -0.10378 0.13133
|
|
203 14F+2 -0.18359 0.00000 0.00000 0.12433 -0.09876
|
|
204 14F-2 0.00000 -0.16511 0.05839 0.00000 0.00000
|
|
205 14F+3 0.00000 0.22244 0.25804 0.00000 0.00000
|
|
206 14F-3 -0.09616 0.00000 0.00000 0.13201 -0.29775
|
|
207 4 H 1S 0.01661 0.00000 0.00000 -0.00678 -0.00571
|
|
208 2S 0.05925 0.00000 0.00000 -0.33974 -0.56911
|
|
209 3S -0.30761 0.00000 0.00000 -1.45084 -24.54785
|
|
210 4S 36.70989 0.00000 0.00000 -3.53967 -68.39246
|
|
211 5S -0.10578 0.00000 0.00000 -0.19673 0.34925
|
|
212 6PX 0.00000 0.00546 0.00503 0.00000 0.00000
|
|
213 6PY 0.01155 0.00000 0.00000 0.00350 0.01192
|
|
214 6PZ -0.00176 0.00000 0.00000 -0.00164 -0.01489
|
|
215 7PX 0.00000 0.00322 -0.00958 0.00000 0.00000
|
|
216 7PY -0.11167 0.00000 0.00000 -0.16511 -0.21992
|
|
217 7PZ 0.04236 0.00000 0.00000 0.01593 0.21020
|
|
218 8PX 0.00000 0.85379 0.41236 0.00000 0.00000
|
|
219 8PY -2.52607 0.00000 0.00000 -0.48937 -4.17921
|
|
220 8PZ -0.34038 0.00000 0.00000 -1.73100 1.11048
|
|
221 9PX 0.00000 7.22761 -0.22989 0.00000 0.00000
|
|
222 9PY -6.41206 0.00000 0.00000 0.71136 -9.58426
|
|
223 9PZ -9.88737 0.00000 0.00000 -0.31856 3.77046
|
|
224 10D 0 -0.01027 0.00000 0.00000 -0.00495 -0.01299
|
|
225 10D+1 0.00000 0.00310 0.00536 0.00000 0.00000
|
|
226 10D-1 -0.00444 0.00000 0.00000 0.01024 0.00747
|
|
227 10D+2 -0.00813 0.00000 0.00000 0.00644 0.00532
|
|
228 10D-2 0.00000 -0.00403 0.00298 0.00000 0.00000
|
|
229 11D 0 0.17803 0.00000 0.00000 0.16457 0.12697
|
|
230 11D+1 0.00000 -0.03890 -0.03175 0.00000 0.00000
|
|
231 11D-1 0.13478 0.00000 0.00000 -0.10362 -0.01320
|
|
232 11D+2 0.18168 0.00000 0.00000 0.00856 -0.03288
|
|
233 11D-2 0.00000 0.12765 -0.03890 0.00000 0.00000
|
|
234 12D 0 2.90653 0.00000 0.00000 1.37380 2.80441
|
|
235 12D+1 0.00000 -1.68651 -1.11909 0.00000 0.00000
|
|
236 12D-1 1.24498 0.00000 0.00000 -1.02492 -0.78246
|
|
237 12D+2 2.19818 0.00000 0.00000 -0.47383 -1.49944
|
|
238 12D-2 0.00000 1.68172 -1.34251 0.00000 0.00000
|
|
239 13F 0 -0.00494 0.00000 0.00000 -0.00348 0.00693
|
|
240 13F+1 0.00000 -0.00623 -0.00845 0.00000 0.00000
|
|
241 13F-1 0.00338 0.00000 0.00000 0.01087 0.00034
|
|
242 13F+2 -0.00617 0.00000 0.00000 0.00327 0.00830
|
|
243 13F-2 0.00000 -0.00256 0.00313 0.00000 0.00000
|
|
244 13F+3 0.00000 -0.00691 -0.00210 0.00000 0.00000
|
|
245 13F-3 0.00549 0.00000 0.00000 0.00255 0.00341
|
|
246 14F 0 -0.31064 0.00000 0.00000 -0.01683 -0.26200
|
|
247 14F+1 0.00000 0.06363 0.14467 0.00000 0.00000
|
|
248 14F-1 0.16638 0.00000 0.00000 0.10378 0.13133
|
|
249 14F+2 -0.18359 0.00000 0.00000 0.12433 0.09876
|
|
250 14F-2 0.00000 -0.16511 -0.05839 0.00000 0.00000
|
|
251 14F+3 0.00000 -0.22244 0.25804 0.00000 0.00000
|
|
252 14F-3 0.09616 0.00000 0.00000 -0.13201 -0.29775
|
|
253 5 H 1S -0.01661 0.00000 0.00000 -0.00678 -0.00571
|
|
254 2S -0.05925 0.00000 0.00000 -0.33974 -0.56911
|
|
255 3S 0.30761 0.00000 0.00000 -1.45084 -24.54785
|
|
256 4S -36.70989 0.00000 0.00000 -3.53967 -68.39246
|
|
257 5S 0.10578 0.00000 0.00000 -0.19673 0.34925
|
|
258 6PX 0.00000 0.00546 0.00503 0.00000 0.00000
|
|
259 6PY 0.01155 0.00000 0.00000 -0.00350 -0.01192
|
|
260 6PZ -0.00176 0.00000 0.00000 0.00164 0.01489
|
|
261 7PX 0.00000 0.00322 -0.00958 0.00000 0.00000
|
|
262 7PY -0.11167 0.00000 0.00000 0.16511 0.21992
|
|
263 7PZ 0.04236 0.00000 0.00000 -0.01593 -0.21020
|
|
264 8PX 0.00000 0.85379 0.41236 0.00000 0.00000
|
|
265 8PY -2.52607 0.00000 0.00000 0.48937 4.17921
|
|
266 8PZ -0.34038 0.00000 0.00000 1.73100 -1.11048
|
|
267 9PX 0.00000 7.22761 -0.22989 0.00000 0.00000
|
|
268 9PY -6.41206 0.00000 0.00000 -0.71136 9.58426
|
|
269 9PZ -9.88737 0.00000 0.00000 0.31856 -3.77046
|
|
270 10D 0 0.01027 0.00000 0.00000 -0.00495 -0.01299
|
|
271 10D+1 0.00000 -0.00310 -0.00536 0.00000 0.00000
|
|
272 10D-1 0.00444 0.00000 0.00000 0.01024 0.00747
|
|
273 10D+2 0.00813 0.00000 0.00000 0.00644 0.00532
|
|
274 10D-2 0.00000 0.00403 -0.00298 0.00000 0.00000
|
|
275 11D 0 -0.17803 0.00000 0.00000 0.16457 0.12697
|
|
276 11D+1 0.00000 0.03890 0.03175 0.00000 0.00000
|
|
277 11D-1 -0.13478 0.00000 0.00000 -0.10362 -0.01320
|
|
278 11D+2 -0.18168 0.00000 0.00000 0.00856 -0.03288
|
|
279 11D-2 0.00000 -0.12765 0.03890 0.00000 0.00000
|
|
280 12D 0 -2.90653 0.00000 0.00000 1.37380 2.80441
|
|
281 12D+1 0.00000 1.68651 1.11909 0.00000 0.00000
|
|
282 12D-1 -1.24498 0.00000 0.00000 -1.02492 -0.78246
|
|
283 12D+2 -2.19818 0.00000 0.00000 -0.47383 -1.49944
|
|
284 12D-2 0.00000 -1.68172 1.34251 0.00000 0.00000
|
|
285 13F 0 -0.00494 0.00000 0.00000 0.00348 -0.00693
|
|
286 13F+1 0.00000 -0.00623 -0.00845 0.00000 0.00000
|
|
287 13F-1 0.00338 0.00000 0.00000 -0.01087 -0.00034
|
|
288 13F+2 -0.00617 0.00000 0.00000 -0.00327 -0.00830
|
|
289 13F-2 0.00000 -0.00256 0.00313 0.00000 0.00000
|
|
290 13F+3 0.00000 -0.00691 -0.00210 0.00000 0.00000
|
|
291 13F-3 0.00549 0.00000 0.00000 -0.00255 -0.00341
|
|
292 14F 0 -0.31064 0.00000 0.00000 0.01683 0.26200
|
|
293 14F+1 0.00000 0.06363 0.14467 0.00000 0.00000
|
|
294 14F-1 0.16638 0.00000 0.00000 -0.10378 -0.13133
|
|
295 14F+2 -0.18359 0.00000 0.00000 -0.12433 -0.09876
|
|
296 14F-2 0.00000 -0.16511 -0.05839 0.00000 0.00000
|
|
297 14F+3 0.00000 -0.22244 0.25804 0.00000 0.00000
|
|
298 14F-3 0.09616 0.00000 0.00000 0.13201 0.29775
|
|
299 6 H 1S -0.01661 0.00000 0.00000 -0.00678 0.00571
|
|
300 2S -0.05925 0.00000 0.00000 -0.33974 0.56911
|
|
301 3S 0.30761 0.00000 0.00000 -1.45084 24.54785
|
|
302 4S -36.70989 0.00000 0.00000 -3.53967 68.39246
|
|
303 5S 0.10578 0.00000 0.00000 -0.19673 -0.34925
|
|
304 6PX 0.00000 -0.00546 0.00503 0.00000 0.00000
|
|
305 6PY -0.01155 0.00000 0.00000 0.00350 -0.01192
|
|
306 6PZ -0.00176 0.00000 0.00000 0.00164 -0.01489
|
|
307 7PX 0.00000 -0.00322 -0.00958 0.00000 0.00000
|
|
308 7PY 0.11167 0.00000 0.00000 -0.16511 0.21992
|
|
309 7PZ 0.04236 0.00000 0.00000 -0.01593 0.21020
|
|
310 8PX 0.00000 -0.85379 0.41236 0.00000 0.00000
|
|
311 8PY 2.52607 0.00000 0.00000 -0.48937 4.17921
|
|
312 8PZ -0.34038 0.00000 0.00000 1.73100 1.11048
|
|
313 9PX 0.00000 -7.22761 -0.22989 0.00000 0.00000
|
|
314 9PY 6.41206 0.00000 0.00000 0.71136 9.58426
|
|
315 9PZ -9.88737 0.00000 0.00000 0.31856 3.77046
|
|
316 10D 0 0.01027 0.00000 0.00000 -0.00495 0.01299
|
|
317 10D+1 0.00000 0.00310 -0.00536 0.00000 0.00000
|
|
318 10D-1 -0.00444 0.00000 0.00000 -0.01024 0.00747
|
|
319 10D+2 0.00813 0.00000 0.00000 0.00644 -0.00532
|
|
320 10D-2 0.00000 0.00403 0.00298 0.00000 0.00000
|
|
321 11D 0 -0.17803 0.00000 0.00000 0.16457 -0.12697
|
|
322 11D+1 0.00000 -0.03890 0.03175 0.00000 0.00000
|
|
323 11D-1 0.13478 0.00000 0.00000 0.10362 -0.01320
|
|
324 11D+2 -0.18168 0.00000 0.00000 0.00856 0.03288
|
|
325 11D-2 0.00000 -0.12765 -0.03890 0.00000 0.00000
|
|
326 12D 0 -2.90653 0.00000 0.00000 1.37380 -2.80441
|
|
327 12D+1 0.00000 -1.68651 1.11909 0.00000 0.00000
|
|
328 12D-1 1.24498 0.00000 0.00000 1.02492 -0.78246
|
|
329 12D+2 -2.19818 0.00000 0.00000 -0.47383 1.49944
|
|
330 12D-2 0.00000 -1.68172 -1.34251 0.00000 0.00000
|
|
331 13F 0 -0.00494 0.00000 0.00000 0.00348 0.00693
|
|
332 13F+1 0.00000 0.00623 -0.00845 0.00000 0.00000
|
|
333 13F-1 -0.00338 0.00000 0.00000 0.01087 -0.00034
|
|
334 13F+2 -0.00617 0.00000 0.00000 -0.00327 0.00830
|
|
335 13F-2 0.00000 -0.00256 -0.00313 0.00000 0.00000
|
|
336 13F+3 0.00000 0.00691 -0.00210 0.00000 0.00000
|
|
337 13F-3 -0.00549 0.00000 0.00000 0.00255 -0.00341
|
|
338 14F 0 -0.31064 0.00000 0.00000 0.01683 -0.26200
|
|
339 14F+1 0.00000 -0.06363 0.14467 0.00000 0.00000
|
|
340 14F-1 -0.16638 0.00000 0.00000 0.10378 -0.13133
|
|
341 14F+2 -0.18359 0.00000 0.00000 -0.12433 0.09876
|
|
342 14F-2 0.00000 -0.16511 0.05839 0.00000 0.00000
|
|
343 14F+3 0.00000 0.22244 0.25804 0.00000 0.00000
|
|
344 14F-3 -0.09616 0.00000 0.00000 -0.13201 0.29775
|
|
86 87 88 89 90
|
|
(AG)--V (B2U)--V (B3G)--V (B2G)--V (B2U)--V
|
|
Eigenvalues -- 1.04706 1.08034 1.12633 1.13159 1.18014
|
|
1 1 C 1S 0.01922 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.02945 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.15852 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 4.99052 0.00000 0.00000 0.00000 0.00000
|
|
5 5S -4.45868 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.84832 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.07126 0.00000
|
|
8 7PY 0.00000 0.03047 0.05168 0.00000 -0.05603
|
|
9 7PZ 0.07026 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 -0.13266 0.00000
|
|
11 8PY 0.00000 -0.07824 0.03757 0.00000 -0.08467
|
|
12 8PZ -0.19045 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 3.86286 0.00000
|
|
14 9PY 0.00000 1.41850 -3.72858 0.00000 -4.73514
|
|
15 9PZ -1.16981 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 6.89681 0.00000
|
|
17 10PY 0.00000 8.83400 16.58327 0.00000 -32.04429
|
|
18 10PZ 7.67304 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.29410 0.00000
|
|
20 11PY 0.00000 0.92771 2.41828 0.00000 -1.13514
|
|
21 11PZ 1.14615 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 -0.01672 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.01453 0.00000
|
|
24 12D-1 0.00000 -0.00178 0.01954 0.00000 0.01875
|
|
25 12D+2 0.01195 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.10357 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 -0.07570 0.00000
|
|
29 13D-1 0.00000 0.03321 -0.40253 0.00000 -0.13275
|
|
30 13D+2 -0.04611 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -2.45542 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 -2.04945 0.00000
|
|
34 14D-1 0.00000 2.17662 -20.94838 0.00000 -6.40118
|
|
35 14D+2 0.69768 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 -1.65617 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 -1.01919 0.00000
|
|
39 15D-1 0.00000 3.80906 0.63475 0.00000 -0.01522
|
|
40 15D+2 -0.25345 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00312 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00313 0.00000
|
|
44 16F-1 0.00000 -0.00130 -0.00750 0.00000 -0.01351
|
|
45 16F+2 -0.00750 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 -0.01905 0.00000
|
|
48 16F-3 0.00000 0.01183 0.00668 0.00000 0.01401
|
|
49 17F 0 0.10389 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.29128 0.00000
|
|
51 17F-1 0.00000 -0.16244 -0.01215 0.00000 0.13025
|
|
52 17F+2 -0.02234 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 0.05087 0.00000
|
|
55 17F-3 0.00000 -0.18875 0.17160 0.00000 0.21946
|
|
56 18F 0 3.48298 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 3.31792 0.00000
|
|
58 18F-1 0.00000 3.87026 7.47611 0.00000 -7.70001
|
|
59 18F+2 1.06586 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 0.70912 0.00000
|
|
62 18F-3 0.00000 1.91289 5.50166 0.00000 1.52413
|
|
63 19G 0 -0.02230 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 -0.01226 0.00000
|
|
65 19G-1 0.00000 -0.01073 0.00034 0.00000 0.02881
|
|
66 19G+2 -0.00715 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 -0.00705 0.00000
|
|
69 19G-3 0.00000 -0.03505 0.01830 0.00000 0.00173
|
|
70 19G+4 0.00293 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 -0.06047 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 -0.11565 0.00000
|
|
74 20G-1 0.00000 -0.18291 -0.13147 0.00000 -0.06483
|
|
75 20G+2 -0.01161 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 -0.17122 0.00000
|
|
78 20G-3 0.00000 0.04859 -0.05323 0.00000 0.09298
|
|
79 20G+4 0.01905 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 2 C 1S 0.01922 0.00000 0.00000 0.00000 0.00000
|
|
82 2S -0.02945 0.00000 0.00000 0.00000 0.00000
|
|
83 3S -0.15852 0.00000 0.00000 0.00000 0.00000
|
|
84 4S 4.99052 0.00000 0.00000 0.00000 0.00000
|
|
85 5S -4.45868 0.00000 0.00000 0.00000 0.00000
|
|
86 6S 0.84832 0.00000 0.00000 0.00000 0.00000
|
|
87 7PX 0.00000 0.00000 0.00000 -0.07126 0.00000
|
|
88 7PY 0.00000 0.03047 -0.05168 0.00000 -0.05603
|
|
89 7PZ -0.07026 0.00000 0.00000 0.00000 0.00000
|
|
90 8PX 0.00000 0.00000 0.00000 0.13266 0.00000
|
|
91 8PY 0.00000 -0.07824 -0.03757 0.00000 -0.08467
|
|
92 8PZ 0.19045 0.00000 0.00000 0.00000 0.00000
|
|
93 9PX 0.00000 0.00000 0.00000 -3.86286 0.00000
|
|
94 9PY 0.00000 1.41850 3.72858 0.00000 -4.73514
|
|
95 9PZ 1.16981 0.00000 0.00000 0.00000 0.00000
|
|
96 10PX 0.00000 0.00000 0.00000 -6.89681 0.00000
|
|
97 10PY 0.00000 8.83400 -16.58327 0.00000 -32.04429
|
|
98 10PZ -7.67304 0.00000 0.00000 0.00000 0.00000
|
|
99 11PX 0.00000 0.00000 0.00000 -0.29410 0.00000
|
|
100 11PY 0.00000 0.92771 -2.41828 0.00000 -1.13514
|
|
101 11PZ -1.14615 0.00000 0.00000 0.00000 0.00000
|
|
102 12D 0 -0.01672 0.00000 0.00000 0.00000 0.00000
|
|
103 12D+1 0.00000 0.00000 0.00000 0.01453 0.00000
|
|
104 12D-1 0.00000 0.00178 0.01954 0.00000 -0.01875
|
|
105 12D+2 0.01195 0.00000 0.00000 0.00000 0.00000
|
|
106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 13D 0 0.10357 0.00000 0.00000 0.00000 0.00000
|
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108 13D+1 0.00000 0.00000 0.00000 -0.07570 0.00000
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109 13D-1 0.00000 -0.03321 -0.40253 0.00000 0.13275
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110 13D+2 -0.04611 0.00000 0.00000 0.00000 0.00000
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111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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112 14D 0 -2.45542 0.00000 0.00000 0.00000 0.00000
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113 14D+1 0.00000 0.00000 0.00000 -2.04945 0.00000
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114 14D-1 0.00000 -2.17662 -20.94838 0.00000 6.40118
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115 14D+2 0.69768 0.00000 0.00000 0.00000 0.00000
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116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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117 15D 0 -1.65617 0.00000 0.00000 0.00000 0.00000
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118 15D+1 0.00000 0.00000 0.00000 -1.01919 0.00000
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119 15D-1 0.00000 -3.80906 0.63475 0.00000 0.01522
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120 15D+2 -0.25345 0.00000 0.00000 0.00000 0.00000
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121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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122 16F 0 -0.00312 0.00000 0.00000 0.00000 0.00000
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123 16F+1 0.00000 0.00000 0.00000 -0.00313 0.00000
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124 16F-1 0.00000 -0.00130 0.00750 0.00000 -0.01351
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125 16F+2 0.00750 0.00000 0.00000 0.00000 0.00000
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126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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127 16F+3 0.00000 0.00000 0.00000 0.01905 0.00000
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128 16F-3 0.00000 0.01183 -0.00668 0.00000 0.01401
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129 17F 0 -0.10389 0.00000 0.00000 0.00000 0.00000
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130 17F+1 0.00000 0.00000 0.00000 -0.29128 0.00000
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131 17F-1 0.00000 -0.16244 0.01215 0.00000 0.13025
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132 17F+2 0.02234 0.00000 0.00000 0.00000 0.00000
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133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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134 17F+3 0.00000 0.00000 0.00000 -0.05087 0.00000
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135 17F-3 0.00000 -0.18875 -0.17160 0.00000 0.21946
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136 18F 0 -3.48298 0.00000 0.00000 0.00000 0.00000
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137 18F+1 0.00000 0.00000 0.00000 -3.31792 0.00000
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138 18F-1 0.00000 3.87026 -7.47611 0.00000 -7.70001
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139 18F+2 -1.06586 0.00000 0.00000 0.00000 0.00000
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140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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141 18F+3 0.00000 0.00000 0.00000 -0.70912 0.00000
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142 18F-3 0.00000 1.91289 -5.50166 0.00000 1.52413
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143 19G 0 -0.02230 0.00000 0.00000 0.00000 0.00000
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144 19G+1 0.00000 0.00000 0.00000 -0.01226 0.00000
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145 19G-1 0.00000 0.01073 0.00034 0.00000 -0.02881
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146 19G+2 -0.00715 0.00000 0.00000 0.00000 0.00000
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147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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148 19G+3 0.00000 0.00000 0.00000 -0.00705 0.00000
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149 19G-3 0.00000 0.03505 0.01830 0.00000 -0.00173
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150 19G+4 0.00293 0.00000 0.00000 0.00000 0.00000
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151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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152 20G 0 -0.06047 0.00000 0.00000 0.00000 0.00000
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153 20G+1 0.00000 0.00000 0.00000 -0.11565 0.00000
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|
154 20G-1 0.00000 0.18291 -0.13147 0.00000 0.06483
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155 20G+2 -0.01161 0.00000 0.00000 0.00000 0.00000
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|
156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
157 20G+3 0.00000 0.00000 0.00000 -0.17122 0.00000
|
|
158 20G-3 0.00000 -0.04859 -0.05323 0.00000 -0.09298
|
|
159 20G+4 0.01905 0.00000 0.00000 0.00000 0.00000
|
|
160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
161 3 H 1S -0.00559 0.00156 -0.01110 0.00000 0.01982
|
|
162 2S -0.16945 -0.15647 -0.23899 0.00000 -0.01096
|
|
163 3S 3.33287 -3.66370 23.35672 0.00000 15.43663
|
|
164 4S -0.86511 -7.23446 -14.38359 0.00000 34.71671
|
|
165 5S -0.18038 -0.78291 -1.57041 0.00000 1.28507
|
|
166 6PX 0.00000 0.00000 0.00000 0.01728 0.00000
|
|
167 6PY 0.00402 -0.00125 0.01261 0.00000 0.01252
|
|
168 6PZ -0.00264 -0.01296 -0.00281 0.00000 0.02241
|
|
169 7PX 0.00000 0.00000 0.00000 -0.11142 0.00000
|
|
170 7PY 0.02826 0.05057 -0.15537 0.00000 -0.11885
|
|
171 7PZ 0.02211 0.16496 0.01937 0.00000 -0.19868
|
|
172 8PX 0.00000 0.00000 0.00000 0.05814 0.00000
|
|
173 8PY -0.24222 0.81477 -5.27659 0.00000 -3.69699
|
|
174 8PZ -0.37312 -0.72149 -4.89366 0.00000 0.35006
|
|
175 9PX 0.00000 0.00000 0.00000 -0.19703 0.00000
|
|
176 9PY -0.41668 -0.17569 0.18866 0.00000 -5.59303
|
|
177 9PZ -0.61446 -0.40165 2.88510 0.00000 -5.28932
|
|
178 10D 0 0.00768 0.00184 0.00771 0.00000 -0.00632
|
|
179 10D+1 0.00000 0.00000 0.00000 -0.00041 0.00000
|
|
180 10D-1 -0.00449 -0.00341 -0.00076 0.00000 0.00182
|
|
181 10D+2 0.00157 0.00900 0.00470 0.00000 -0.00058
|
|
182 10D-2 0.00000 0.00000 0.00000 -0.00648 0.00000
|
|
183 11D 0 -0.01826 -0.06689 -0.07912 0.00000 0.07844
|
|
184 11D+1 0.00000 0.00000 0.00000 0.02290 0.00000
|
|
185 11D-1 0.03070 -0.04443 0.14510 0.00000 0.11151
|
|
186 11D+2 0.01239 -0.08119 -0.17601 0.00000 -0.05922
|
|
187 11D-2 0.00000 0.00000 0.00000 0.09331 0.00000
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|
188 12D 0 -0.90063 -0.54550 -1.82241 0.00000 1.44006
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|
189 12D+1 0.00000 0.00000 0.00000 -1.62535 0.00000
|
|
190 12D-1 0.93479 -1.19112 -0.70574 0.00000 -0.48510
|
|
191 12D+2 -0.02068 -2.20742 -2.72547 0.00000 0.07598
|
|
192 12D-2 0.00000 0.00000 0.00000 0.74210 0.00000
|
|
193 13F 0 -0.00470 0.00690 0.00106 0.00000 0.00968
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|
194 13F+1 0.00000 0.00000 0.00000 -0.00040 0.00000
|
|
195 13F-1 -0.00879 -0.00190 -0.01006 0.00000 -0.00383
|
|
196 13F+2 -0.00061 0.00449 0.01360 0.00000 0.00255
|
|
197 13F-2 0.00000 0.00000 0.00000 -0.00612 0.00000
|
|
198 13F+3 0.00000 0.00000 0.00000 -0.00136 0.00000
|
|
199 13F-3 -0.00044 -0.00610 0.00152 0.00000 0.00402
|
|
200 14F 0 0.14190 -0.07284 0.05183 0.00000 -0.24043
|
|
201 14F+1 0.00000 0.00000 0.00000 0.14650 0.00000
|
|
202 14F-1 0.02596 0.30177 0.36917 0.00000 -0.24372
|
|
203 14F+2 0.09683 -0.05722 -0.08750 0.00000 0.07131
|
|
204 14F-2 0.00000 0.00000 0.00000 0.07385 0.00000
|
|
205 14F+3 0.00000 0.00000 0.00000 0.13983 0.00000
|
|
206 14F-3 0.02655 0.36243 0.21332 0.00000 -0.12887
|
|
207 4 H 1S -0.00559 -0.00156 0.01110 0.00000 -0.01982
|
|
208 2S -0.16945 0.15647 0.23899 0.00000 0.01096
|
|
209 3S 3.33287 3.66370 -23.35672 0.00000 -15.43663
|
|
210 4S -0.86511 7.23446 14.38359 0.00000 -34.71671
|
|
211 5S -0.18038 0.78291 1.57041 0.00000 -1.28507
|
|
212 6PX 0.00000 0.00000 0.00000 0.01728 0.00000
|
|
213 6PY -0.00402 -0.00125 0.01261 0.00000 0.01252
|
|
214 6PZ -0.00264 0.01296 0.00281 0.00000 -0.02241
|
|
215 7PX 0.00000 0.00000 0.00000 -0.11142 0.00000
|
|
216 7PY -0.02826 0.05057 -0.15537 0.00000 -0.11885
|
|
217 7PZ 0.02211 -0.16496 -0.01937 0.00000 0.19868
|
|
218 8PX 0.00000 0.00000 0.00000 0.05814 0.00000
|
|
219 8PY 0.24222 0.81477 -5.27659 0.00000 -3.69699
|
|
220 8PZ -0.37312 0.72149 4.89366 0.00000 -0.35006
|
|
221 9PX 0.00000 0.00000 0.00000 -0.19703 0.00000
|
|
222 9PY 0.41668 -0.17569 0.18866 0.00000 -5.59303
|
|
223 9PZ -0.61446 0.40165 -2.88510 0.00000 5.28932
|
|
224 10D 0 0.00768 -0.00184 -0.00771 0.00000 0.00632
|
|
225 10D+1 0.00000 0.00000 0.00000 -0.00041 0.00000
|
|
226 10D-1 0.00449 -0.00341 -0.00076 0.00000 0.00182
|
|
227 10D+2 0.00157 -0.00900 -0.00470 0.00000 0.00058
|
|
228 10D-2 0.00000 0.00000 0.00000 0.00648 0.00000
|
|
229 11D 0 -0.01826 0.06689 0.07912 0.00000 -0.07844
|
|
230 11D+1 0.00000 0.00000 0.00000 0.02290 0.00000
|
|
231 11D-1 -0.03070 -0.04443 0.14510 0.00000 0.11151
|
|
232 11D+2 0.01239 0.08119 0.17601 0.00000 0.05922
|
|
233 11D-2 0.00000 0.00000 0.00000 -0.09331 0.00000
|
|
234 12D 0 -0.90063 0.54550 1.82241 0.00000 -1.44006
|
|
235 12D+1 0.00000 0.00000 0.00000 -1.62535 0.00000
|
|
236 12D-1 -0.93479 -1.19112 -0.70574 0.00000 -0.48510
|
|
237 12D+2 -0.02068 2.20742 2.72547 0.00000 -0.07598
|
|
238 12D-2 0.00000 0.00000 0.00000 -0.74210 0.00000
|
|
239 13F 0 -0.00470 -0.00690 -0.00106 0.00000 -0.00968
|
|
240 13F+1 0.00000 0.00000 0.00000 -0.00040 0.00000
|
|
241 13F-1 0.00879 -0.00190 -0.01006 0.00000 -0.00383
|
|
242 13F+2 -0.00061 -0.00449 -0.01360 0.00000 -0.00255
|
|
243 13F-2 0.00000 0.00000 0.00000 0.00612 0.00000
|
|
244 13F+3 0.00000 0.00000 0.00000 -0.00136 0.00000
|
|
245 13F-3 0.00044 -0.00610 0.00152 0.00000 0.00402
|
|
246 14F 0 0.14190 0.07284 -0.05183 0.00000 0.24043
|
|
247 14F+1 0.00000 0.00000 0.00000 0.14650 0.00000
|
|
248 14F-1 -0.02596 0.30177 0.36917 0.00000 -0.24372
|
|
249 14F+2 0.09683 0.05722 0.08750 0.00000 -0.07131
|
|
250 14F-2 0.00000 0.00000 0.00000 -0.07385 0.00000
|
|
251 14F+3 0.00000 0.00000 0.00000 0.13983 0.00000
|
|
252 14F-3 -0.02655 0.36243 0.21332 0.00000 -0.12887
|
|
253 5 H 1S -0.00559 0.00156 0.01110 0.00000 0.01982
|
|
254 2S -0.16945 -0.15647 0.23899 0.00000 -0.01096
|
|
255 3S 3.33287 -3.66370 -23.35672 0.00000 15.43663
|
|
256 4S -0.86511 -7.23446 14.38359 0.00000 34.71671
|
|
257 5S -0.18038 -0.78291 1.57041 0.00000 1.28507
|
|
258 6PX 0.00000 0.00000 0.00000 -0.01728 0.00000
|
|
259 6PY 0.00402 -0.00125 -0.01261 0.00000 0.01252
|
|
260 6PZ 0.00264 0.01296 -0.00281 0.00000 -0.02241
|
|
261 7PX 0.00000 0.00000 0.00000 0.11142 0.00000
|
|
262 7PY 0.02826 0.05057 0.15537 0.00000 -0.11885
|
|
263 7PZ -0.02211 -0.16496 0.01937 0.00000 0.19868
|
|
264 8PX 0.00000 0.00000 0.00000 -0.05814 0.00000
|
|
265 8PY -0.24222 0.81477 5.27659 0.00000 -3.69699
|
|
266 8PZ 0.37312 0.72149 -4.89366 0.00000 -0.35006
|
|
267 9PX 0.00000 0.00000 0.00000 0.19703 0.00000
|
|
268 9PY -0.41668 -0.17569 -0.18866 0.00000 -5.59303
|
|
269 9PZ 0.61446 0.40165 2.88510 0.00000 5.28932
|
|
270 10D 0 0.00768 0.00184 -0.00771 0.00000 -0.00632
|
|
271 10D+1 0.00000 0.00000 0.00000 -0.00041 0.00000
|
|
272 10D-1 0.00449 0.00341 -0.00076 0.00000 -0.00182
|
|
273 10D+2 0.00157 0.00900 -0.00470 0.00000 -0.00058
|
|
274 10D-2 0.00000 0.00000 0.00000 0.00648 0.00000
|
|
275 11D 0 -0.01826 -0.06689 0.07912 0.00000 0.07844
|
|
276 11D+1 0.00000 0.00000 0.00000 0.02290 0.00000
|
|
277 11D-1 -0.03070 0.04443 0.14510 0.00000 -0.11151
|
|
278 11D+2 0.01239 -0.08119 0.17601 0.00000 -0.05922
|
|
279 11D-2 0.00000 0.00000 0.00000 -0.09331 0.00000
|
|
280 12D 0 -0.90063 -0.54550 1.82241 0.00000 1.44006
|
|
281 12D+1 0.00000 0.00000 0.00000 -1.62535 0.00000
|
|
282 12D-1 -0.93479 1.19112 -0.70574 0.00000 0.48510
|
|
283 12D+2 -0.02068 -2.20742 2.72547 0.00000 0.07598
|
|
284 12D-2 0.00000 0.00000 0.00000 -0.74210 0.00000
|
|
285 13F 0 0.00470 -0.00690 0.00106 0.00000 -0.00968
|
|
286 13F+1 0.00000 0.00000 0.00000 0.00040 0.00000
|
|
287 13F-1 -0.00879 -0.00190 0.01006 0.00000 -0.00383
|
|
288 13F+2 0.00061 -0.00449 0.01360 0.00000 -0.00255
|
|
289 13F-2 0.00000 0.00000 0.00000 -0.00612 0.00000
|
|
290 13F+3 0.00000 0.00000 0.00000 0.00136 0.00000
|
|
291 13F-3 -0.00044 -0.00610 -0.00152 0.00000 0.00402
|
|
292 14F 0 -0.14190 0.07284 0.05183 0.00000 0.24043
|
|
293 14F+1 0.00000 0.00000 0.00000 -0.14650 0.00000
|
|
294 14F-1 0.02596 0.30177 -0.36917 0.00000 -0.24372
|
|
295 14F+2 -0.09683 0.05722 -0.08750 0.00000 -0.07131
|
|
296 14F-2 0.00000 0.00000 0.00000 0.07385 0.00000
|
|
297 14F+3 0.00000 0.00000 0.00000 -0.13983 0.00000
|
|
298 14F-3 0.02655 0.36243 -0.21332 0.00000 -0.12887
|
|
299 6 H 1S -0.00559 -0.00156 -0.01110 0.00000 -0.01982
|
|
300 2S -0.16945 0.15647 -0.23899 0.00000 0.01096
|
|
301 3S 3.33287 3.66370 23.35672 0.00000 -15.43663
|
|
302 4S -0.86511 7.23446 -14.38359 0.00000 -34.71671
|
|
303 5S -0.18038 0.78291 -1.57041 0.00000 -1.28507
|
|
304 6PX 0.00000 0.00000 0.00000 -0.01728 0.00000
|
|
305 6PY -0.00402 -0.00125 -0.01261 0.00000 0.01252
|
|
306 6PZ 0.00264 -0.01296 0.00281 0.00000 0.02241
|
|
307 7PX 0.00000 0.00000 0.00000 0.11142 0.00000
|
|
308 7PY -0.02826 0.05057 0.15537 0.00000 -0.11885
|
|
309 7PZ -0.02211 0.16496 -0.01937 0.00000 -0.19868
|
|
310 8PX 0.00000 0.00000 0.00000 -0.05814 0.00000
|
|
311 8PY 0.24222 0.81477 5.27659 0.00000 -3.69699
|
|
312 8PZ 0.37312 -0.72149 4.89366 0.00000 0.35006
|
|
313 9PX 0.00000 0.00000 0.00000 0.19703 0.00000
|
|
314 9PY 0.41668 -0.17569 -0.18866 0.00000 -5.59303
|
|
315 9PZ 0.61446 -0.40165 -2.88510 0.00000 -5.28932
|
|
316 10D 0 0.00768 -0.00184 0.00771 0.00000 0.00632
|
|
317 10D+1 0.00000 0.00000 0.00000 -0.00041 0.00000
|
|
318 10D-1 -0.00449 0.00341 -0.00076 0.00000 -0.00182
|
|
319 10D+2 0.00157 -0.00900 0.00470 0.00000 0.00058
|
|
320 10D-2 0.00000 0.00000 0.00000 -0.00648 0.00000
|
|
321 11D 0 -0.01826 0.06689 -0.07912 0.00000 -0.07844
|
|
322 11D+1 0.00000 0.00000 0.00000 0.02290 0.00000
|
|
323 11D-1 0.03070 0.04443 0.14510 0.00000 -0.11151
|
|
324 11D+2 0.01239 0.08119 -0.17601 0.00000 0.05922
|
|
325 11D-2 0.00000 0.00000 0.00000 0.09331 0.00000
|
|
326 12D 0 -0.90063 0.54550 -1.82241 0.00000 -1.44006
|
|
327 12D+1 0.00000 0.00000 0.00000 -1.62535 0.00000
|
|
328 12D-1 0.93479 1.19112 -0.70574 0.00000 0.48510
|
|
329 12D+2 -0.02068 2.20742 -2.72547 0.00000 -0.07598
|
|
330 12D-2 0.00000 0.00000 0.00000 0.74210 0.00000
|
|
331 13F 0 0.00470 0.00690 -0.00106 0.00000 0.00968
|
|
332 13F+1 0.00000 0.00000 0.00000 0.00040 0.00000
|
|
333 13F-1 0.00879 -0.00190 0.01006 0.00000 -0.00383
|
|
334 13F+2 0.00061 0.00449 -0.01360 0.00000 0.00255
|
|
335 13F-2 0.00000 0.00000 0.00000 0.00612 0.00000
|
|
336 13F+3 0.00000 0.00000 0.00000 0.00136 0.00000
|
|
337 13F-3 0.00044 -0.00610 -0.00152 0.00000 0.00402
|
|
338 14F 0 -0.14190 -0.07284 -0.05183 0.00000 -0.24043
|
|
339 14F+1 0.00000 0.00000 0.00000 -0.14650 0.00000
|
|
340 14F-1 -0.02596 0.30177 -0.36917 0.00000 -0.24372
|
|
341 14F+2 -0.09683 -0.05722 0.08750 0.00000 0.07131
|
|
342 14F-2 0.00000 0.00000 0.00000 -0.07385 0.00000
|
|
343 14F+3 0.00000 0.00000 0.00000 -0.13983 0.00000
|
|
344 14F-3 -0.02655 0.36243 -0.21332 0.00000 -0.12887
|
|
91 92 93 94 95
|
|
(B3U)--V (B2G)--V (AG)--V (B1U)--V (B1G)--V
|
|
Eigenvalues -- 1.18406 1.19195 1.19544 1.22971 1.23368
|
|
1 1 C 1S 0.00000 0.00000 -0.01021 -0.02143 0.00000
|
|
2 2S 0.00000 0.00000 0.03316 0.04168 0.00000
|
|
3 3S 0.00000 0.00000 -0.05602 -0.34042 0.00000
|
|
4 4S 0.00000 0.00000 7.56594 -0.46349 0.00000
|
|
5 5S 0.00000 0.00000 17.02879 45.87839 0.00000
|
|
6 6S 0.00000 0.00000 -2.03974 7.52484 0.00000
|
|
7 7PX 0.04034 0.09622 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.04648 -0.02273 0.00000
|
|
10 8PX 0.02914 -0.04920 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 -0.28129 0.05892 0.00000
|
|
13 9PX 0.19847 7.51071 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 1.08880 -5.56349 0.00000
|
|
16 10PX 4.26031 9.03467 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 9.12165 10.87963 0.00000
|
|
19 11PX 0.16814 1.30239 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 1.04473 -2.05246 0.00000
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291 13F-3 0.00000 0.00000 -0.00007 -0.00060 0.00000
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|
292 14F 0 0.00000 0.00000 0.28511 0.22949 0.00000
|
|
293 14F+1 0.11590 0.00283 0.00000 0.00000 0.18365
|
|
294 14F-1 0.00000 0.00000 0.04055 -0.22095 0.00000
|
|
295 14F+2 0.00000 0.00000 0.14105 0.03095 0.00000
|
|
296 14F-2 -0.00078 -0.26552 0.00000 0.00000 -0.20432
|
|
297 14F+3 0.11174 -0.20931 0.00000 0.00000 -0.11835
|
|
298 14F-3 0.00000 0.00000 -0.00573 0.08797 0.00000
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|
299 6 H 1S 0.00000 0.00000 0.02401 0.02586 0.00000
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|
300 2S 0.00000 0.00000 -0.02131 -0.06238 0.00000
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|
301 3S 0.00000 0.00000 -6.51073 6.25203 0.00000
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|
302 4S 0.00000 0.00000 -4.20899 15.88146 0.00000
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|
303 5S 0.00000 0.00000 0.06751 -0.61468 0.00000
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|
304 6PX -0.00987 -0.00913 0.00000 0.00000 -0.00320
|
|
305 6PY 0.00000 0.00000 0.00987 -0.00396 0.00000
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|
306 6PZ 0.00000 0.00000 0.01587 -0.00932 0.00000
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|
307 7PX -0.02072 0.13734 0.00000 0.00000 -0.02431
|
|
308 7PY 0.00000 0.00000 -0.13148 -0.00349 0.00000
|
|
309 7PZ 0.00000 0.00000 -0.06520 0.09320 0.00000
|
|
310 8PX -1.66736 0.93413 0.00000 0.00000 0.13668
|
|
311 8PY 0.00000 0.00000 -0.57914 0.25271 0.00000
|
|
312 8PZ 0.00000 0.00000 -0.59744 -0.59668 0.00000
|
|
313 9PX -1.64645 1.81689 0.00000 0.00000 -1.86730
|
|
314 9PY 0.00000 0.00000 0.68201 5.24118 0.00000
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|
315 9PZ 0.00000 0.00000 -2.79218 1.74162 0.00000
|
|
316 10D 0 0.00000 0.00000 -0.00455 -0.00086 0.00000
|
|
317 10D+1 -0.00009 -0.00278 0.00000 0.00000 -0.00189
|
|
318 10D-1 0.00000 0.00000 0.00945 0.00189 0.00000
|
|
319 10D+2 0.00000 0.00000 0.00892 0.00050 0.00000
|
|
320 10D-2 0.00688 -0.00954 0.00000 0.00000 -0.00366
|
|
321 11D 0 0.00000 0.00000 0.09167 0.02658 0.00000
|
|
322 11D+1 -0.09129 0.13136 0.00000 0.00000 -0.03418
|
|
323 11D-1 0.00000 0.00000 -0.07683 0.03568 0.00000
|
|
324 11D+2 0.00000 0.00000 -0.00434 -0.02432 0.00000
|
|
325 11D-2 -0.15312 0.24622 0.00000 0.00000 -0.04778
|
|
326 12D 0 0.00000 0.00000 0.53420 2.11654 0.00000
|
|
327 12D+1 0.76677 0.82918 0.00000 0.00000 -1.82099
|
|
328 12D-1 0.00000 0.00000 -1.53224 -0.88817 0.00000
|
|
329 12D+2 0.00000 0.00000 -0.30067 -0.20864 0.00000
|
|
330 12D-2 -1.70458 1.49499 0.00000 0.00000 -0.54911
|
|
331 13F 0 0.00000 0.00000 -0.00573 -0.00842 0.00000
|
|
332 13F+1 -0.00695 -0.00009 0.00000 0.00000 0.00591
|
|
333 13F-1 0.00000 0.00000 0.01469 -0.00606 0.00000
|
|
334 13F+2 0.00000 0.00000 -0.00350 -0.00923 0.00000
|
|
335 13F-2 -0.01942 0.01324 0.00000 0.00000 -0.00644
|
|
336 13F+3 0.00424 -0.01313 0.00000 0.00000 0.00988
|
|
337 13F-3 0.00000 0.00000 0.00007 0.00060 0.00000
|
|
338 14F 0 0.00000 0.00000 0.28511 0.22949 0.00000
|
|
339 14F+1 0.11590 0.00283 0.00000 0.00000 -0.18365
|
|
340 14F-1 0.00000 0.00000 -0.04055 0.22095 0.00000
|
|
341 14F+2 0.00000 0.00000 0.14105 0.03095 0.00000
|
|
342 14F-2 0.00078 0.26552 0.00000 0.00000 -0.20432
|
|
343 14F+3 0.11174 -0.20931 0.00000 0.00000 0.11835
|
|
344 14F-3 0.00000 0.00000 0.00573 -0.08797 0.00000
|
|
96 97 98 99 100
|
|
(B1U)--V (B2G)--V (AG)--V (B2U)--V (B3U)--V
|
|
Eigenvalues -- 1.27922 1.29105 1.29762 1.30157 1.31490
|
|
1 1 C 1S -0.00231 0.00000 -0.03586 0.00000 0.00000
|
|
2 2S -0.00082 0.00000 0.03331 0.00000 0.00000
|
|
3 3S 0.01317 0.00000 -0.79188 0.00000 0.00000
|
|
4 4S 1.90352 0.00000 -5.25740 0.00000 0.00000
|
|
5 5S -2.17033 0.00000 56.16037 0.00000 0.00000
|
|
6 6S -2.03909 0.00000 5.60706 0.00000 0.00000
|
|
7 7PX 0.00000 0.05711 0.00000 0.00000 0.10244
|
|
8 7PY 0.00000 0.00000 0.00000 -0.06364 0.00000
|
|
9 7PZ 0.13157 0.00000 0.01808 0.00000 0.00000
|
|
10 8PX 0.00000 0.02093 0.00000 0.00000 0.14322
|
|
11 8PY 0.00000 0.00000 0.00000 0.27133 0.00000
|
|
12 8PZ 0.20057 0.00000 -0.08722 0.00000 0.00000
|
|
13 9PX 0.00000 1.51655 0.00000 0.00000 3.81384
|
|
14 9PY 0.00000 0.00000 0.00000 -6.99018 0.00000
|
|
15 9PZ 6.55428 0.00000 6.57437 0.00000 0.00000
|
|
16 10PX 0.00000 9.09240 0.00000 0.00000 2.70533
|
|
17 10PY 0.00000 0.00000 0.00000 -11.78273 0.00000
|
|
18 10PZ 44.27829 0.00000 9.82420 0.00000 0.00000
|
|
19 11PX 0.00000 1.01141 0.00000 0.00000 0.03897
|
|
20 11PY 0.00000 0.00000 0.00000 -0.33007 0.00000
|
|
21 11PZ 3.15994 0.00000 0.47232 0.00000 0.00000
|
|
22 12D 0 0.02943 0.00000 0.01739 0.00000 0.00000
|
|
23 12D+1 0.00000 0.01858 0.00000 0.00000 0.01579
|
|
24 12D-1 0.00000 0.00000 0.00000 -0.00224 0.00000
|
|
25 12D+2 0.00583 0.00000 -0.00425 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.26142 0.00000 -0.11574 0.00000 0.00000
|
|
28 13D+1 0.00000 -0.27370 0.00000 0.00000 -0.01432
|
|
29 13D-1 0.00000 0.00000 0.00000 -0.19068 0.00000
|
|
30 13D+2 -0.11091 0.00000 -0.27756 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.68173 0.00000 2.35853 0.00000 0.00000
|
|
33 14D+1 0.00000 -5.58341 0.00000 0.00000 1.99607
|
|
34 14D-1 0.00000 0.00000 0.00000 -3.92991 0.00000
|
|
35 14D+2 0.01738 0.00000 -7.97287 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 -2.93450 0.00000 -3.66776 0.00000 0.00000
|
|
38 15D+1 0.00000 -3.63622 0.00000 0.00000 0.54574
|
|
39 15D-1 0.00000 0.00000 0.00000 -9.23505 0.00000
|
|
40 15D+2 -2.88830 0.00000 -4.06002 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00138 0.00000 0.00545 0.00000 0.00000
|
|
43 16F+1 0.00000 -0.01830 0.00000 0.00000 -0.01001
|
|
44 16F-1 0.00000 0.00000 0.00000 -0.00210 0.00000
|
|
45 16F+2 -0.00628 0.00000 -0.00689 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 -0.01192 0.00000 0.00000 0.00721
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00517 0.00000
|
|
49 17F 0 0.17830 0.00000 -0.46273 0.00000 0.00000
|
|
50 17F+1 0.00000 0.40021 0.00000 0.00000 0.11081
|
|
51 17F-1 0.00000 0.00000 0.00000 0.01089 0.00000
|
|
52 17F+2 -0.29360 0.00000 -0.65652 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.06741 0.00000 0.00000 -0.39840
|
|
55 17F-3 0.00000 0.00000 0.00000 0.36243 0.00000
|
|
56 18F 0 -4.65036 0.00000 -3.39604 0.00000 0.00000
|
|
57 18F+1 0.00000 -0.38579 0.00000 0.00000 -1.79505
|
|
58 18F-1 0.00000 0.00000 0.00000 4.54818 0.00000
|
|
59 18F+2 -6.67702 0.00000 -3.31726 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 -3.42924 0.00000 0.00000 -1.46864
|
|
62 18F-3 0.00000 0.00000 0.00000 1.17061 0.00000
|
|
63 19G 0 -0.05183 0.00000 -0.01408 0.00000 0.00000
|
|
64 19G+1 0.00000 -0.00852 0.00000 0.00000 -0.01714
|
|
65 19G-1 0.00000 0.00000 0.00000 0.04487 0.00000
|
|
66 19G+2 -0.03789 0.00000 -0.02903 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00104 0.00000 0.00000 -0.00474
|
|
69 19G-3 0.00000 0.00000 0.00000 0.03214 0.00000
|
|
70 19G+4 -0.01255 0.00000 0.00853 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 -0.04417 0.00000 -0.14442 0.00000 0.00000
|
|
73 20G+1 0.00000 -0.24733 0.00000 0.00000 0.12203
|
|
74 20G-1 0.00000 0.00000 0.00000 -0.09953 0.00000
|
|
75 20G+2 -0.00926 0.00000 -0.23849 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.04734 0.00000 0.00000 -0.25717
|
|
78 20G-3 0.00000 0.00000 0.00000 0.16499 0.00000
|
|
79 20G+4 0.07145 0.00000 0.14361 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 2 C 1S 0.00231 0.00000 -0.03586 0.00000 0.00000
|
|
82 2S 0.00082 0.00000 0.03331 0.00000 0.00000
|
|
83 3S -0.01317 0.00000 -0.79188 0.00000 0.00000
|
|
84 4S -1.90352 0.00000 -5.25740 0.00000 0.00000
|
|
85 5S 2.17033 0.00000 56.16037 0.00000 0.00000
|
|
86 6S 2.03909 0.00000 5.60706 0.00000 0.00000
|
|
87 7PX 0.00000 -0.05711 0.00000 0.00000 0.10244
|
|
88 7PY 0.00000 0.00000 0.00000 -0.06364 0.00000
|
|
89 7PZ 0.13157 0.00000 -0.01808 0.00000 0.00000
|
|
90 8PX 0.00000 -0.02093 0.00000 0.00000 0.14322
|
|
91 8PY 0.00000 0.00000 0.00000 0.27133 0.00000
|
|
92 8PZ 0.20057 0.00000 0.08722 0.00000 0.00000
|
|
93 9PX 0.00000 -1.51655 0.00000 0.00000 3.81384
|
|
94 9PY 0.00000 0.00000 0.00000 -6.99018 0.00000
|
|
95 9PZ 6.55428 0.00000 -6.57437 0.00000 0.00000
|
|
96 10PX 0.00000 -9.09240 0.00000 0.00000 2.70533
|
|
97 10PY 0.00000 0.00000 0.00000 -11.78273 0.00000
|
|
98 10PZ 44.27829 0.00000 -9.82420 0.00000 0.00000
|
|
99 11PX 0.00000 -1.01141 0.00000 0.00000 0.03897
|
|
100 11PY 0.00000 0.00000 0.00000 -0.33007 0.00000
|
|
101 11PZ 3.15994 0.00000 -0.47232 0.00000 0.00000
|
|
102 12D 0 -0.02943 0.00000 0.01739 0.00000 0.00000
|
|
103 12D+1 0.00000 0.01858 0.00000 0.00000 -0.01579
|
|
104 12D-1 0.00000 0.00000 0.00000 0.00224 0.00000
|
|
105 12D+2 -0.00583 0.00000 -0.00425 0.00000 0.00000
|
|
106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 13D 0 0.26142 0.00000 -0.11574 0.00000 0.00000
|
|
108 13D+1 0.00000 -0.27370 0.00000 0.00000 0.01432
|
|
109 13D-1 0.00000 0.00000 0.00000 0.19068 0.00000
|
|
110 13D+2 0.11091 0.00000 -0.27756 0.00000 0.00000
|
|
111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 14D 0 0.68173 0.00000 2.35853 0.00000 0.00000
|
|
113 14D+1 0.00000 -5.58341 0.00000 0.00000 -1.99607
|
|
114 14D-1 0.00000 0.00000 0.00000 3.92991 0.00000
|
|
115 14D+2 -0.01738 0.00000 -7.97287 0.00000 0.00000
|
|
116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 15D 0 2.93450 0.00000 -3.66776 0.00000 0.00000
|
|
118 15D+1 0.00000 -3.63622 0.00000 0.00000 -0.54574
|
|
119 15D-1 0.00000 0.00000 0.00000 9.23505 0.00000
|
|
120 15D+2 2.88830 0.00000 -4.06002 0.00000 0.00000
|
|
121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 16F 0 0.00138 0.00000 -0.00545 0.00000 0.00000
|
|
123 16F+1 0.00000 0.01830 0.00000 0.00000 -0.01001
|
|
124 16F-1 0.00000 0.00000 0.00000 -0.00210 0.00000
|
|
125 16F+2 -0.00628 0.00000 0.00689 0.00000 0.00000
|
|
126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 16F+3 0.00000 0.01192 0.00000 0.00000 0.00721
|
|
128 16F-3 0.00000 0.00000 0.00000 0.00517 0.00000
|
|
129 17F 0 0.17830 0.00000 0.46273 0.00000 0.00000
|
|
130 17F+1 0.00000 -0.40021 0.00000 0.00000 0.11081
|
|
131 17F-1 0.00000 0.00000 0.00000 0.01089 0.00000
|
|
132 17F+2 -0.29360 0.00000 0.65652 0.00000 0.00000
|
|
133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 17F+3 0.00000 -0.06741 0.00000 0.00000 -0.39840
|
|
135 17F-3 0.00000 0.00000 0.00000 0.36243 0.00000
|
|
136 18F 0 -4.65036 0.00000 3.39604 0.00000 0.00000
|
|
137 18F+1 0.00000 0.38579 0.00000 0.00000 -1.79505
|
|
138 18F-1 0.00000 0.00000 0.00000 4.54818 0.00000
|
|
139 18F+2 -6.67702 0.00000 3.31726 0.00000 0.00000
|
|
140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 18F+3 0.00000 3.42924 0.00000 0.00000 -1.46864
|
|
142 18F-3 0.00000 0.00000 0.00000 1.17061 0.00000
|
|
143 19G 0 0.05183 0.00000 -0.01408 0.00000 0.00000
|
|
144 19G+1 0.00000 -0.00852 0.00000 0.00000 0.01714
|
|
145 19G-1 0.00000 0.00000 0.00000 -0.04487 0.00000
|
|
146 19G+2 0.03789 0.00000 -0.02903 0.00000 0.00000
|
|
147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 19G+3 0.00000 0.00104 0.00000 0.00000 0.00474
|
|
149 19G-3 0.00000 0.00000 0.00000 -0.03214 0.00000
|
|
150 19G+4 0.01255 0.00000 0.00853 0.00000 0.00000
|
|
151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 20G 0 0.04417 0.00000 -0.14442 0.00000 0.00000
|
|
153 20G+1 0.00000 -0.24733 0.00000 0.00000 -0.12203
|
|
154 20G-1 0.00000 0.00000 0.00000 0.09953 0.00000
|
|
155 20G+2 0.00926 0.00000 -0.23849 0.00000 0.00000
|
|
156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 20G+3 0.00000 0.04734 0.00000 0.00000 0.25717
|
|
158 20G-3 0.00000 0.00000 0.00000 -0.16499 0.00000
|
|
159 20G+4 -0.07145 0.00000 0.14361 0.00000 0.00000
|
|
160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 3 H 1S -0.00273 0.00000 0.01383 -0.03367 0.00000
|
|
162 2S -0.13434 0.00000 -0.40723 0.26642 0.00000
|
|
163 3S -12.25069 0.00000 -18.86556 6.69710 0.00000
|
|
164 4S -27.61138 0.00000 -17.90271 12.08446 0.00000
|
|
165 5S -1.93377 0.00000 -0.48664 0.23059 0.00000
|
|
166 6PX 0.00000 -0.01461 0.00000 0.00000 -0.00798
|
|
167 6PY -0.01796 0.00000 -0.04463 0.03838 0.00000
|
|
168 6PZ -0.01411 0.00000 -0.01578 0.01115 0.00000
|
|
169 7PX 0.00000 0.08292 0.00000 0.00000 -0.00170
|
|
170 7PY 0.19676 0.00000 0.49803 -0.35050 0.00000
|
|
171 7PZ 0.12712 0.00000 0.18443 -0.18002 0.00000
|
|
172 8PX 0.00000 -0.77527 0.00000 0.00000 -2.61130
|
|
173 8PY 0.90304 0.00000 2.33900 0.35264 0.00000
|
|
174 8PZ -0.81549 0.00000 1.23914 -2.15139 0.00000
|
|
175 9PX 0.00000 1.12550 0.00000 0.00000 -1.05646
|
|
176 9PY 4.16693 0.00000 -0.48804 -1.65707 0.00000
|
|
177 9PZ 1.91021 0.00000 3.39711 4.28927 0.00000
|
|
178 10D 0 -0.01176 0.00000 0.00176 -0.00178 0.00000
|
|
179 10D+1 0.00000 -0.01119 0.00000 0.00000 -0.01075
|
|
180 10D-1 -0.00318 0.00000 -0.00972 0.01177 0.00000
|
|
181 10D+2 0.00343 0.00000 0.00191 -0.00663 0.00000
|
|
182 10D-2 0.00000 0.00563 0.00000 0.00000 -0.01744
|
|
183 11D 0 0.16052 0.00000 0.07078 0.08713 0.00000
|
|
184 11D+1 0.00000 0.05665 0.00000 0.00000 0.15277
|
|
185 11D-1 -0.01720 0.00000 -0.08287 0.03965 0.00000
|
|
186 11D+2 0.07918 0.00000 0.12767 -0.01009 0.00000
|
|
187 11D-2 0.00000 -0.04881 0.00000 0.00000 0.24499
|
|
188 12D 0 0.54358 0.00000 -0.14925 -1.17859 0.00000
|
|
189 12D+1 0.00000 0.82211 0.00000 0.00000 0.94879
|
|
190 12D-1 -0.27429 0.00000 0.28072 -1.13377 0.00000
|
|
191 12D+2 -0.47467 0.00000 -1.03051 0.00219 0.00000
|
|
192 12D-2 0.00000 -1.88166 0.00000 0.00000 0.12753
|
|
193 13F 0 -0.00543 0.00000 -0.01014 -0.00942 0.00000
|
|
194 13F+1 0.00000 0.01094 0.00000 0.00000 0.00094
|
|
195 13F-1 -0.01246 0.00000 -0.00177 -0.01709 0.00000
|
|
196 13F+2 0.00114 0.00000 -0.00335 -0.00339 0.00000
|
|
197 13F-2 0.00000 0.00056 0.00000 0.00000 -0.01499
|
|
198 13F+3 0.00000 0.00690 0.00000 0.00000 0.01190
|
|
199 13F-3 -0.00373 0.00000 0.00574 -0.00686 0.00000
|
|
200 14F 0 -0.08018 0.00000 0.10506 -0.01718 0.00000
|
|
201 14F+1 0.00000 -0.16831 0.00000 0.00000 -0.08123
|
|
202 14F-1 -0.00967 0.00000 0.00113 0.18447 0.00000
|
|
203 14F+2 -0.08701 0.00000 0.00814 -0.17666 0.00000
|
|
204 14F-2 0.00000 0.02585 0.00000 0.00000 0.00053
|
|
205 14F+3 0.00000 -0.25210 0.00000 0.00000 0.03358
|
|
206 14F-3 -0.06765 0.00000 -0.02316 0.06709 0.00000
|
|
207 4 H 1S -0.00273 0.00000 0.01383 0.03367 0.00000
|
|
208 2S -0.13434 0.00000 -0.40723 -0.26642 0.00000
|
|
209 3S -12.25069 0.00000 -18.86556 -6.69710 0.00000
|
|
210 4S -27.61138 0.00000 -17.90271 -12.08446 0.00000
|
|
211 5S -1.93377 0.00000 -0.48664 -0.23059 0.00000
|
|
212 6PX 0.00000 -0.01461 0.00000 0.00000 -0.00798
|
|
213 6PY 0.01796 0.00000 0.04463 0.03838 0.00000
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214 6PZ -0.01411 0.00000 -0.01578 -0.01115 0.00000
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215 7PX 0.00000 0.08292 0.00000 0.00000 -0.00170
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216 7PY -0.19676 0.00000 -0.49803 -0.35050 0.00000
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217 7PZ 0.12712 0.00000 0.18443 0.18002 0.00000
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218 8PX 0.00000 -0.77527 0.00000 0.00000 -2.61130
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219 8PY -0.90304 0.00000 -2.33900 0.35264 0.00000
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220 8PZ -0.81549 0.00000 1.23914 2.15139 0.00000
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221 9PX 0.00000 1.12550 0.00000 0.00000 -1.05646
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222 9PY -4.16693 0.00000 0.48804 -1.65707 0.00000
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223 9PZ 1.91021 0.00000 3.39711 -4.28927 0.00000
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224 10D 0 -0.01176 0.00000 0.00176 0.00178 0.00000
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225 10D+1 0.00000 -0.01119 0.00000 0.00000 -0.01075
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226 10D-1 0.00318 0.00000 0.00972 0.01177 0.00000
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227 10D+2 0.00343 0.00000 0.00191 0.00663 0.00000
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228 10D-2 0.00000 -0.00563 0.00000 0.00000 0.01744
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229 11D 0 0.16052 0.00000 0.07078 -0.08713 0.00000
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230 11D+1 0.00000 0.05665 0.00000 0.00000 0.15277
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231 11D-1 0.01720 0.00000 0.08287 0.03965 0.00000
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232 11D+2 0.07918 0.00000 0.12767 0.01009 0.00000
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233 11D-2 0.00000 0.04881 0.00000 0.00000 -0.24499
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234 12D 0 0.54358 0.00000 -0.14925 1.17859 0.00000
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235 12D+1 0.00000 0.82211 0.00000 0.00000 0.94879
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236 12D-1 0.27429 0.00000 -0.28072 -1.13377 0.00000
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237 12D+2 -0.47467 0.00000 -1.03051 -0.00219 0.00000
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238 12D-2 0.00000 1.88166 0.00000 0.00000 -0.12753
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239 13F 0 -0.00543 0.00000 -0.01014 0.00942 0.00000
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240 13F+1 0.00000 0.01094 0.00000 0.00000 0.00094
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241 13F-1 0.01246 0.00000 0.00177 -0.01709 0.00000
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242 13F+2 0.00114 0.00000 -0.00335 0.00339 0.00000
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243 13F-2 0.00000 -0.00056 0.00000 0.00000 0.01499
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244 13F+3 0.00000 0.00690 0.00000 0.00000 0.01190
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245 13F-3 0.00373 0.00000 -0.00574 -0.00686 0.00000
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246 14F 0 -0.08018 0.00000 0.10506 0.01718 0.00000
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247 14F+1 0.00000 -0.16831 0.00000 0.00000 -0.08123
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248 14F-1 0.00967 0.00000 -0.00113 0.18447 0.00000
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249 14F+2 -0.08701 0.00000 0.00814 0.17666 0.00000
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250 14F-2 0.00000 -0.02585 0.00000 0.00000 -0.00053
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251 14F+3 0.00000 -0.25210 0.00000 0.00000 0.03358
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252 14F-3 0.06765 0.00000 0.02316 0.06709 0.00000
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253 5 H 1S 0.00273 0.00000 0.01383 -0.03367 0.00000
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254 2S 0.13434 0.00000 -0.40723 0.26642 0.00000
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255 3S 12.25069 0.00000 -18.86556 6.69710 0.00000
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256 4S 27.61138 0.00000 -17.90271 12.08446 0.00000
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257 5S 1.93377 0.00000 -0.48664 0.23059 0.00000
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258 6PX 0.00000 0.01461 0.00000 0.00000 -0.00798
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259 6PY 0.01796 0.00000 -0.04463 0.03838 0.00000
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260 6PZ -0.01411 0.00000 0.01578 -0.01115 0.00000
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261 7PX 0.00000 -0.08292 0.00000 0.00000 -0.00170
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262 7PY -0.19676 0.00000 0.49803 -0.35050 0.00000
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263 7PZ 0.12712 0.00000 -0.18443 0.18002 0.00000
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264 8PX 0.00000 0.77527 0.00000 0.00000 -2.61130
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265 8PY -0.90304 0.00000 2.33900 0.35264 0.00000
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266 8PZ -0.81549 0.00000 -1.23914 2.15139 0.00000
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267 9PX 0.00000 -1.12550 0.00000 0.00000 -1.05646
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268 9PY -4.16693 0.00000 -0.48804 -1.65707 0.00000
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269 9PZ 1.91021 0.00000 -3.39711 -4.28927 0.00000
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270 10D 0 0.01176 0.00000 0.00176 -0.00178 0.00000
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271 10D+1 0.00000 -0.01119 0.00000 0.00000 0.01075
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272 10D-1 -0.00318 0.00000 0.00972 -0.01177 0.00000
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273 10D+2 -0.00343 0.00000 0.00191 -0.00663 0.00000
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274 10D-2 0.00000 -0.00563 0.00000 0.00000 -0.01744
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275 11D 0 -0.16052 0.00000 0.07078 0.08713 0.00000
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276 11D+1 0.00000 0.05665 0.00000 0.00000 -0.15277
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277 11D-1 -0.01720 0.00000 0.08287 -0.03965 0.00000
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278 11D+2 -0.07918 0.00000 0.12767 -0.01009 0.00000
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279 11D-2 0.00000 0.04881 0.00000 0.00000 0.24499
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280 12D 0 -0.54358 0.00000 -0.14925 -1.17859 0.00000
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281 12D+1 0.00000 0.82211 0.00000 0.00000 -0.94879
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282 12D-1 -0.27429 0.00000 -0.28072 1.13377 0.00000
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283 12D+2 0.47467 0.00000 -1.03051 0.00219 0.00000
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284 12D-2 0.00000 1.88166 0.00000 0.00000 0.12753
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285 13F 0 -0.00543 0.00000 0.01014 0.00942 0.00000
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286 13F+1 0.00000 -0.01094 0.00000 0.00000 0.00094
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287 13F-1 0.01246 0.00000 -0.00177 -0.01709 0.00000
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288 13F+2 0.00114 0.00000 0.00335 0.00339 0.00000
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289 13F-2 0.00000 0.00056 0.00000 0.00000 0.01499
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290 13F+3 0.00000 -0.00690 0.00000 0.00000 0.01190
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291 13F-3 0.00373 0.00000 0.00574 -0.00686 0.00000
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292 14F 0 -0.08018 0.00000 -0.10506 0.01718 0.00000
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293 14F+1 0.00000 0.16831 0.00000 0.00000 -0.08123
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294 14F-1 0.00967 0.00000 0.00113 0.18447 0.00000
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295 14F+2 -0.08701 0.00000 -0.00814 0.17666 0.00000
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296 14F-2 0.00000 0.02585 0.00000 0.00000 -0.00053
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297 14F+3 0.00000 0.25210 0.00000 0.00000 0.03358
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298 14F-3 0.06765 0.00000 -0.02316 0.06709 0.00000
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299 6 H 1S 0.00273 0.00000 0.01383 0.03367 0.00000
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300 2S 0.13434 0.00000 -0.40723 -0.26642 0.00000
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301 3S 12.25069 0.00000 -18.86556 -6.69710 0.00000
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302 4S 27.61138 0.00000 -17.90271 -12.08446 0.00000
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303 5S 1.93377 0.00000 -0.48664 -0.23059 0.00000
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304 6PX 0.00000 0.01461 0.00000 0.00000 -0.00798
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305 6PY -0.01796 0.00000 0.04463 0.03838 0.00000
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306 6PZ -0.01411 0.00000 0.01578 0.01115 0.00000
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307 7PX 0.00000 -0.08292 0.00000 0.00000 -0.00170
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308 7PY 0.19676 0.00000 -0.49803 -0.35050 0.00000
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309 7PZ 0.12712 0.00000 -0.18443 -0.18002 0.00000
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310 8PX 0.00000 0.77527 0.00000 0.00000 -2.61130
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311 8PY 0.90304 0.00000 -2.33900 0.35264 0.00000
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312 8PZ -0.81549 0.00000 -1.23914 -2.15139 0.00000
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313 9PX 0.00000 -1.12550 0.00000 0.00000 -1.05646
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314 9PY 4.16693 0.00000 0.48804 -1.65707 0.00000
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315 9PZ 1.91021 0.00000 -3.39711 4.28927 0.00000
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316 10D 0 0.01176 0.00000 0.00176 0.00178 0.00000
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318 10D-1 0.00318 0.00000 -0.00972 -0.01177 0.00000
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319 10D+2 -0.00343 0.00000 0.00191 0.00663 0.00000
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320 10D-2 0.00000 0.00563 0.00000 0.00000 0.01744
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321 11D 0 -0.16052 0.00000 0.07078 -0.08713 0.00000
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322 11D+1 0.00000 0.05665 0.00000 0.00000 -0.15277
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323 11D-1 0.01720 0.00000 -0.08287 -0.03965 0.00000
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324 11D+2 -0.07918 0.00000 0.12767 0.01009 0.00000
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326 12D 0 -0.54358 0.00000 -0.14925 1.17859 0.00000
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328 12D-1 0.27429 0.00000 0.28072 1.13377 0.00000
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329 12D+2 0.47467 0.00000 -1.03051 -0.00219 0.00000
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330 12D-2 0.00000 -1.88166 0.00000 0.00000 -0.12753
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331 13F 0 -0.00543 0.00000 0.01014 -0.00942 0.00000
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332 13F+1 0.00000 -0.01094 0.00000 0.00000 0.00094
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333 13F-1 -0.01246 0.00000 0.00177 -0.01709 0.00000
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334 13F+2 0.00114 0.00000 0.00335 -0.00339 0.00000
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335 13F-2 0.00000 -0.00056 0.00000 0.00000 -0.01499
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338 14F 0 -0.08018 0.00000 -0.10506 -0.01718 0.00000
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340 14F-1 -0.00967 0.00000 -0.00113 0.18447 0.00000
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343 14F+3 0.00000 0.25210 0.00000 0.00000 0.03358
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344 14F-3 -0.06765 0.00000 0.02316 0.06709 0.00000
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101 102 103 104 105
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(AU)--V (B3G)--V (B1U)--V (B3G)--V (B1G)--V
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Eigenvalues -- 1.32877 1.33912 1.40740 1.43904 1.45257
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2 2S 0.00000 0.00000 0.08429 0.00000 0.00000
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4 4S 0.00000 0.00000 26.71586 0.00000 0.00000
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5 5S 0.00000 0.00000 -1.21979 0.00000 0.00000
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6 6S 0.00000 0.00000 -6.09111 0.00000 0.00000
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10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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11 8PY 0.00000 0.18367 0.00000 0.18478 0.00000
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12 8PZ 0.00000 0.00000 0.11834 0.00000 0.00000
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18 10PZ 0.00000 0.00000 11.54919 0.00000 0.00000
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20 11PY 0.00000 2.88871 0.00000 -2.14768 0.00000
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31 13D-2 -0.08635 0.00000 0.00000 0.00000 0.16521
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35 14D+2 0.00000 0.00000 6.72534 0.00000 0.00000
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36 14D-2 2.35187 0.00000 0.00000 0.00000 4.87990
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39 15D-1 0.00000 -6.47912 0.00000 3.72150 0.00000
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40 15D+2 0.00000 0.00000 1.77688 0.00000 0.00000
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41 15D-2 6.96990 0.00000 0.00000 0.00000 0.46826
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47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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48 16F-3 0.00000 0.01948 0.00000 -0.01237 0.00000
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49 17F 0 0.00000 0.00000 -0.87415 0.00000 0.00000
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53 17F-2 -0.38198 0.00000 0.00000 0.00000 0.38634
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55 17F-3 0.00000 0.20286 0.00000 0.59894 0.00000
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58 18F-1 0.00000 -1.65603 0.00000 7.35373 0.00000
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60 18F-2 -5.75094 0.00000 0.00000 0.00000 2.08933
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61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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62 18F-3 0.00000 4.33295 0.00000 3.66917 0.00000
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80 20G-4 0.23597 0.00000 0.00000 0.00000 -0.24823
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82 2S 0.00000 0.00000 -0.08429 0.00000 0.00000
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84 4S 0.00000 0.00000 -26.71586 0.00000 0.00000
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85 5S 0.00000 0.00000 1.21979 0.00000 0.00000
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111 13D-2 0.08635 0.00000 0.00000 0.00000 0.16521
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112 14D 0 0.00000 0.00000 -6.03783 0.00000 0.00000
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114 14D-1 0.00000 1.14671 0.00000 -13.49825 0.00000
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115 14D+2 0.00000 0.00000 -6.72534 0.00000 0.00000
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116 14D-2 -2.35187 0.00000 0.00000 0.00000 4.87990
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117 15D 0 0.00000 0.00000 1.65555 0.00000 0.00000
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118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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119 15D-1 0.00000 -6.47912 0.00000 3.72150 0.00000
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120 15D+2 0.00000 0.00000 -1.77688 0.00000 0.00000
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121 15D-2 -6.96990 0.00000 0.00000 0.00000 0.46826
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122 16F 0 0.00000 0.00000 -0.00365 0.00000 0.00000
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123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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124 16F-1 0.00000 -0.00504 0.00000 0.02163 0.00000
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125 16F+2 0.00000 0.00000 0.00003 0.00000 0.00000
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126 16F-2 0.01458 0.00000 0.00000 0.00000 0.00466
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127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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128 16F-3 0.00000 -0.01948 0.00000 0.01237 0.00000
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129 17F 0 0.00000 0.00000 -0.87415 0.00000 0.00000
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130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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131 17F-1 0.00000 0.76321 0.00000 -1.07198 0.00000
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132 17F+2 0.00000 0.00000 -0.33370 0.00000 0.00000
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133 17F-2 -0.38198 0.00000 0.00000 0.00000 -0.38634
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134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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135 17F-3 0.00000 -0.20286 0.00000 -0.59894 0.00000
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136 18F 0 0.00000 0.00000 -8.71030 0.00000 0.00000
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137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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138 18F-1 0.00000 1.65603 0.00000 -7.35373 0.00000
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139 18F+2 0.00000 0.00000 -7.48037 0.00000 0.00000
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140 18F-2 -5.75094 0.00000 0.00000 0.00000 -2.08933
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141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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142 18F-3 0.00000 -4.33295 0.00000 -3.66917 0.00000
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143 19G 0 0.00000 0.00000 0.00028 0.00000 0.00000
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144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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145 19G-1 0.00000 0.03852 0.00000 0.03424 0.00000
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146 19G+2 0.00000 0.00000 -0.01751 0.00000 0.00000
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147 19G-2 0.01049 0.00000 0.00000 0.00000 0.01286
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|
148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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149 19G-3 0.00000 0.03192 0.00000 0.03964 0.00000
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|
150 19G+4 0.00000 0.00000 -0.01722 0.00000 0.00000
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|
151 19G-4 0.01249 0.00000 0.00000 0.00000 -0.00877
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|
152 20G 0 0.00000 0.00000 -0.95690 0.00000 0.00000
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153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
154 20G-1 0.00000 0.65734 0.00000 0.50783 0.00000
|
|
155 20G+2 0.00000 0.00000 -1.02968 0.00000 0.00000
|
|
156 20G-2 -0.27003 0.00000 0.00000 0.00000 0.06123
|
|
157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
158 20G-3 0.00000 0.23121 0.00000 -0.01236 0.00000
|
|
159 20G+4 0.00000 0.00000 -0.05763 0.00000 0.00000
|
|
160 20G-4 -0.23597 0.00000 0.00000 0.00000 -0.24823
|
|
161 3 H 1S 0.00000 -0.00620 -0.01929 -0.01422 0.00000
|
|
162 2S 0.00000 0.45743 0.34710 0.15008 0.00000
|
|
163 3S 0.00000 12.12366 -2.05955 16.04367 0.00000
|
|
164 4S 0.00000 75.26652 -9.93318 -15.19403 0.00000
|
|
165 5S 0.00000 -0.57105 -0.03113 1.00014 0.00000
|
|
166 6PX 0.02660 0.00000 0.00000 0.00000 -0.02074
|
|
167 6PY 0.00000 0.01814 0.01403 0.01439 0.00000
|
|
168 6PZ 0.00000 0.01591 -0.03024 0.00776 0.00000
|
|
169 7PX -0.08391 0.00000 0.00000 0.00000 0.06134
|
|
170 7PY 0.00000 -0.26315 -0.19441 -0.10856 0.00000
|
|
171 7PZ 0.00000 -0.23318 0.36476 -0.25663 0.00000
|
|
172 8PX 3.02207 0.00000 0.00000 0.00000 -4.40084
|
|
173 8PY 0.00000 -1.26743 -1.59950 0.12202 0.00000
|
|
174 8PZ 0.00000 -2.29654 0.40062 -6.77766 0.00000
|
|
175 9PX -3.77660 0.00000 0.00000 0.00000 -1.35972
|
|
176 9PY 0.00000 -11.91250 2.55617 3.51957 0.00000
|
|
177 9PZ 0.00000 -8.60830 3.89433 0.01250 0.00000
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|
178 10D 0 0.00000 -0.00174 0.00177 -0.00634 0.00000
|
|
179 10D+1 0.00511 0.00000 0.00000 0.00000 -0.01897
|
|
180 10D-1 0.00000 -0.00184 0.01396 -0.00270 0.00000
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|
181 10D+2 0.00000 -0.00038 0.00358 -0.01876 0.00000
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182 10D-2 0.00249 0.00000 0.00000 0.00000 -0.01930
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|
183 11D 0 0.00000 0.00032 -0.23626 0.33725 0.00000
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184 11D+1 -0.13407 0.00000 0.00000 0.00000 0.22149
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|
185 11D-1 0.00000 0.15718 -0.29874 0.30392 0.00000
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186 11D+2 0.00000 -0.01763 -0.05836 0.28307 0.00000
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187 11D-2 -0.08325 0.00000 0.00000 0.00000 0.28484
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188 12D 0 0.00000 0.23352 0.23529 -0.11722 0.00000
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189 12D+1 1.12137 0.00000 0.00000 0.00000 0.32982
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|
190 12D-1 0.00000 -0.18563 -2.90736 0.03157 0.00000
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|
191 12D+2 0.00000 -0.75923 -0.64416 0.09238 0.00000
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|
192 12D-2 -0.31277 0.00000 0.00000 0.00000 1.25974
|
|
193 13F 0 0.00000 0.00936 -0.00145 -0.00504 0.00000
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|
194 13F+1 0.01156 0.00000 0.00000 0.00000 0.00673
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|
195 13F-1 0.00000 -0.00160 0.00712 -0.03975 0.00000
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|
196 13F+2 0.00000 -0.00461 0.00244 0.00265 0.00000
|
|
197 13F-2 0.01843 0.00000 0.00000 0.00000 -0.01874
|
|
198 13F+3 -0.00861 0.00000 0.00000 0.00000 0.01585
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|
199 13F-3 0.00000 -0.01344 -0.00457 -0.01495 0.00000
|
|
200 14F 0 0.00000 0.03809 -0.11648 0.12831 0.00000
|
|
201 14F+1 -0.09014 0.00000 0.00000 0.00000 -0.16825
|
|
202 14F-1 0.00000 0.06123 0.36925 0.02654 0.00000
|
|
203 14F+2 0.00000 0.07110 -0.23790 -0.09819 0.00000
|
|
204 14F-2 -0.07899 0.00000 0.00000 0.00000 -0.05581
|
|
205 14F+3 0.07836 0.00000 0.00000 0.00000 0.08375
|
|
206 14F-3 0.00000 0.11792 -0.06100 -0.17841 0.00000
|
|
207 4 H 1S 0.00000 0.00620 -0.01929 0.01422 0.00000
|
|
208 2S 0.00000 -0.45743 0.34710 -0.15008 0.00000
|
|
209 3S 0.00000 -12.12366 -2.05955 -16.04367 0.00000
|
|
210 4S 0.00000 -75.26652 -9.93318 15.19403 0.00000
|
|
211 5S 0.00000 0.57105 -0.03113 -1.00014 0.00000
|
|
212 6PX -0.02660 0.00000 0.00000 0.00000 0.02074
|
|
213 6PY 0.00000 0.01814 -0.01403 0.01439 0.00000
|
|
214 6PZ 0.00000 -0.01591 -0.03024 -0.00776 0.00000
|
|
215 7PX 0.08391 0.00000 0.00000 0.00000 -0.06134
|
|
216 7PY 0.00000 -0.26315 0.19441 -0.10856 0.00000
|
|
217 7PZ 0.00000 0.23318 0.36476 0.25663 0.00000
|
|
218 8PX -3.02207 0.00000 0.00000 0.00000 4.40084
|
|
219 8PY 0.00000 -1.26743 1.59950 0.12202 0.00000
|
|
220 8PZ 0.00000 2.29654 0.40062 6.77766 0.00000
|
|
221 9PX 3.77660 0.00000 0.00000 0.00000 1.35972
|
|
222 9PY 0.00000 -11.91250 -2.55617 3.51957 0.00000
|
|
223 9PZ 0.00000 8.60830 3.89433 -0.01250 0.00000
|
|
224 10D 0 0.00000 0.00174 0.00177 0.00634 0.00000
|
|
225 10D+1 -0.00511 0.00000 0.00000 0.00000 0.01897
|
|
226 10D-1 0.00000 -0.00184 -0.01396 -0.00270 0.00000
|
|
227 10D+2 0.00000 0.00038 0.00358 0.01876 0.00000
|
|
228 10D-2 0.00249 0.00000 0.00000 0.00000 -0.01930
|
|
229 11D 0 0.00000 -0.00032 -0.23626 -0.33725 0.00000
|
|
230 11D+1 0.13407 0.00000 0.00000 0.00000 -0.22149
|
|
231 11D-1 0.00000 0.15718 0.29874 0.30392 0.00000
|
|
232 11D+2 0.00000 0.01763 -0.05836 -0.28307 0.00000
|
|
233 11D-2 -0.08325 0.00000 0.00000 0.00000 0.28484
|
|
234 12D 0 0.00000 -0.23352 0.23529 0.11722 0.00000
|
|
235 12D+1 -1.12137 0.00000 0.00000 0.00000 -0.32982
|
|
236 12D-1 0.00000 -0.18563 2.90736 0.03157 0.00000
|
|
237 12D+2 0.00000 0.75923 -0.64416 -0.09238 0.00000
|
|
238 12D-2 -0.31277 0.00000 0.00000 0.00000 1.25974
|
|
239 13F 0 0.00000 -0.00936 -0.00145 0.00504 0.00000
|
|
240 13F+1 -0.01156 0.00000 0.00000 0.00000 -0.00673
|
|
241 13F-1 0.00000 -0.00160 -0.00712 -0.03975 0.00000
|
|
242 13F+2 0.00000 0.00461 0.00244 -0.00265 0.00000
|
|
243 13F-2 0.01843 0.00000 0.00000 0.00000 -0.01874
|
|
244 13F+3 0.00861 0.00000 0.00000 0.00000 -0.01585
|
|
245 13F-3 0.00000 -0.01344 0.00457 -0.01495 0.00000
|
|
246 14F 0 0.00000 -0.03809 -0.11648 -0.12831 0.00000
|
|
247 14F+1 0.09014 0.00000 0.00000 0.00000 0.16825
|
|
248 14F-1 0.00000 0.06123 -0.36925 0.02654 0.00000
|
|
249 14F+2 0.00000 -0.07110 -0.23790 0.09819 0.00000
|
|
250 14F-2 -0.07899 0.00000 0.00000 0.00000 -0.05581
|
|
251 14F+3 -0.07836 0.00000 0.00000 0.00000 -0.08375
|
|
252 14F-3 0.00000 0.11792 0.06100 -0.17841 0.00000
|
|
253 5 H 1S 0.00000 0.00620 0.01929 0.01422 0.00000
|
|
254 2S 0.00000 -0.45743 -0.34710 -0.15008 0.00000
|
|
255 3S 0.00000 -12.12366 2.05955 -16.04367 0.00000
|
|
256 4S 0.00000 -75.26652 9.93318 15.19403 0.00000
|
|
257 5S 0.00000 0.57105 0.03113 -1.00014 0.00000
|
|
258 6PX -0.02660 0.00000 0.00000 0.00000 -0.02074
|
|
259 6PY 0.00000 -0.01814 -0.01403 -0.01439 0.00000
|
|
260 6PZ 0.00000 0.01591 -0.03024 0.00776 0.00000
|
|
261 7PX 0.08391 0.00000 0.00000 0.00000 0.06134
|
|
262 7PY 0.00000 0.26315 0.19441 0.10856 0.00000
|
|
263 7PZ 0.00000 -0.23318 0.36476 -0.25663 0.00000
|
|
264 8PX -3.02207 0.00000 0.00000 0.00000 -4.40084
|
|
265 8PY 0.00000 1.26743 1.59950 -0.12202 0.00000
|
|
266 8PZ 0.00000 -2.29654 0.40062 -6.77766 0.00000
|
|
267 9PX 3.77660 0.00000 0.00000 0.00000 -1.35972
|
|
268 9PY 0.00000 11.91250 -2.55617 -3.51957 0.00000
|
|
269 9PZ 0.00000 -8.60830 3.89433 0.01250 0.00000
|
|
270 10D 0 0.00000 0.00174 -0.00177 0.00634 0.00000
|
|
271 10D+1 0.00511 0.00000 0.00000 0.00000 0.01897
|
|
272 10D-1 0.00000 -0.00184 0.01396 -0.00270 0.00000
|
|
273 10D+2 0.00000 0.00038 -0.00358 0.01876 0.00000
|
|
274 10D-2 -0.00249 0.00000 0.00000 0.00000 -0.01930
|
|
275 11D 0 0.00000 -0.00032 0.23626 -0.33725 0.00000
|
|
276 11D+1 -0.13407 0.00000 0.00000 0.00000 -0.22149
|
|
277 11D-1 0.00000 0.15718 -0.29874 0.30392 0.00000
|
|
278 11D+2 0.00000 0.01763 0.05836 -0.28307 0.00000
|
|
279 11D-2 0.08325 0.00000 0.00000 0.00000 0.28484
|
|
280 12D 0 0.00000 -0.23352 -0.23529 0.11722 0.00000
|
|
281 12D+1 1.12137 0.00000 0.00000 0.00000 -0.32982
|
|
282 12D-1 0.00000 -0.18563 -2.90736 0.03157 0.00000
|
|
283 12D+2 0.00000 0.75923 0.64416 -0.09238 0.00000
|
|
284 12D-2 0.31277 0.00000 0.00000 0.00000 1.25974
|
|
285 13F 0 0.00000 0.00936 -0.00145 -0.00504 0.00000
|
|
286 13F+1 -0.01156 0.00000 0.00000 0.00000 0.00673
|
|
287 13F-1 0.00000 0.00160 -0.00712 0.03975 0.00000
|
|
288 13F+2 0.00000 -0.00461 0.00244 0.00265 0.00000
|
|
289 13F-2 0.01843 0.00000 0.00000 0.00000 0.01874
|
|
290 13F+3 0.00861 0.00000 0.00000 0.00000 0.01585
|
|
291 13F-3 0.00000 0.01344 0.00457 0.01495 0.00000
|
|
292 14F 0 0.00000 0.03809 -0.11648 0.12831 0.00000
|
|
293 14F+1 0.09014 0.00000 0.00000 0.00000 -0.16825
|
|
294 14F-1 0.00000 -0.06123 -0.36925 -0.02654 0.00000
|
|
295 14F+2 0.00000 0.07110 -0.23790 -0.09819 0.00000
|
|
296 14F-2 -0.07899 0.00000 0.00000 0.00000 0.05581
|
|
297 14F+3 -0.07836 0.00000 0.00000 0.00000 0.08375
|
|
298 14F-3 0.00000 -0.11792 0.06100 0.17841 0.00000
|
|
299 6 H 1S 0.00000 -0.00620 0.01929 -0.01422 0.00000
|
|
300 2S 0.00000 0.45743 -0.34710 0.15008 0.00000
|
|
301 3S 0.00000 12.12366 2.05955 16.04367 0.00000
|
|
302 4S 0.00000 75.26652 9.93318 -15.19403 0.00000
|
|
303 5S 0.00000 -0.57105 0.03113 1.00014 0.00000
|
|
304 6PX 0.02660 0.00000 0.00000 0.00000 0.02074
|
|
305 6PY 0.00000 -0.01814 0.01403 -0.01439 0.00000
|
|
306 6PZ 0.00000 -0.01591 -0.03024 -0.00776 0.00000
|
|
307 7PX -0.08391 0.00000 0.00000 0.00000 -0.06134
|
|
308 7PY 0.00000 0.26315 -0.19441 0.10856 0.00000
|
|
309 7PZ 0.00000 0.23318 0.36476 0.25663 0.00000
|
|
310 8PX 3.02207 0.00000 0.00000 0.00000 4.40084
|
|
311 8PY 0.00000 1.26743 -1.59950 -0.12202 0.00000
|
|
312 8PZ 0.00000 2.29654 0.40062 6.77766 0.00000
|
|
313 9PX -3.77660 0.00000 0.00000 0.00000 1.35972
|
|
314 9PY 0.00000 11.91250 2.55617 -3.51957 0.00000
|
|
315 9PZ 0.00000 8.60830 3.89433 -0.01250 0.00000
|
|
316 10D 0 0.00000 -0.00174 -0.00177 -0.00634 0.00000
|
|
317 10D+1 -0.00511 0.00000 0.00000 0.00000 -0.01897
|
|
318 10D-1 0.00000 -0.00184 -0.01396 -0.00270 0.00000
|
|
319 10D+2 0.00000 -0.00038 -0.00358 -0.01876 0.00000
|
|
320 10D-2 -0.00249 0.00000 0.00000 0.00000 -0.01930
|
|
321 11D 0 0.00000 0.00032 0.23626 0.33725 0.00000
|
|
322 11D+1 0.13407 0.00000 0.00000 0.00000 0.22149
|
|
323 11D-1 0.00000 0.15718 0.29874 0.30392 0.00000
|
|
324 11D+2 0.00000 -0.01763 0.05836 0.28307 0.00000
|
|
325 11D-2 0.08325 0.00000 0.00000 0.00000 0.28484
|
|
326 12D 0 0.00000 0.23352 -0.23529 -0.11722 0.00000
|
|
327 12D+1 -1.12137 0.00000 0.00000 0.00000 0.32982
|
|
328 12D-1 0.00000 -0.18563 2.90736 0.03157 0.00000
|
|
329 12D+2 0.00000 -0.75923 0.64416 0.09238 0.00000
|
|
330 12D-2 0.31277 0.00000 0.00000 0.00000 1.25974
|
|
331 13F 0 0.00000 -0.00936 -0.00145 0.00504 0.00000
|
|
332 13F+1 0.01156 0.00000 0.00000 0.00000 -0.00673
|
|
333 13F-1 0.00000 0.00160 0.00712 0.03975 0.00000
|
|
334 13F+2 0.00000 0.00461 0.00244 -0.00265 0.00000
|
|
335 13F-2 0.01843 0.00000 0.00000 0.00000 0.01874
|
|
336 13F+3 -0.00861 0.00000 0.00000 0.00000 -0.01585
|
|
337 13F-3 0.00000 0.01344 -0.00457 0.01495 0.00000
|
|
338 14F 0 0.00000 -0.03809 -0.11648 -0.12831 0.00000
|
|
339 14F+1 -0.09014 0.00000 0.00000 0.00000 0.16825
|
|
340 14F-1 0.00000 -0.06123 0.36925 -0.02654 0.00000
|
|
341 14F+2 0.00000 -0.07110 -0.23790 0.09819 0.00000
|
|
342 14F-2 -0.07899 0.00000 0.00000 0.00000 0.05581
|
|
343 14F+3 0.07836 0.00000 0.00000 0.00000 -0.08375
|
|
344 14F-3 0.00000 -0.11792 -0.06100 0.17841 0.00000
|
|
106 107 108 109 110
|
|
(B1U)--V (AG)--V (B2U)--V (B2U)--V (B1U)--V
|
|
Eigenvalues -- 1.48068 1.49875 1.50079 1.54207 1.54506
|
|
1 1 C 1S -0.05660 -0.04716 0.00000 0.00000 -0.00393
|
|
2 2S 0.06776 0.09041 0.00000 0.00000 -0.01338
|
|
3 3S -1.59408 -0.87330 0.00000 0.00000 -0.06561
|
|
4 4S 10.18154 15.86870 0.00000 0.00000 5.93921
|
|
5 5S 90.00293 14.50357 0.00000 0.00000 26.13155
|
|
6 6S 36.56897 2.39158 0.00000 0.00000 7.99922
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 -0.05509 -0.00706 0.00000
|
|
9 7PZ -0.02265 0.05272 0.00000 0.00000 -0.00237
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 -0.41914 0.03185 0.00000
|
|
12 8PZ -0.20282 0.07966 0.00000 0.00000 0.35820
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 -12.96203 2.43567 0.00000
|
|
15 9PZ 3.03839 6.57727 0.00000 0.00000 -19.50860
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 -6.26000 -15.55722 0.00000
|
|
18 10PZ -22.51984 2.95496 0.00000 0.00000 -12.03629
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 -0.08636 -0.03569 0.00000
|
|
21 11PZ -5.86088 0.17678 0.00000 0.00000 -1.93155
|
|
22 12D 0 -0.01944 0.01563 0.00000 0.00000 -0.04391
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.02155 -0.01728 0.00000
|
|
25 12D+2 0.00332 0.02511 0.00000 0.00000 -0.02632
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.26716 0.01034 0.00000 0.00000 0.50959
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 -0.46224 0.23989 0.00000
|
|
30 13D+2 -0.45357 -0.37194 0.00000 0.00000 0.35534
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 1.11233 0.37781 0.00000 0.00000 15.26280
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 -6.98921 -7.05494 0.00000
|
|
35 14D+2 -10.22299 -1.57493 0.00000 0.00000 10.01847
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 2.98242 2.04707 0.00000 0.00000 6.43395
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 -4.14343 -1.72376 0.00000
|
|
40 15D+2 -3.83885 1.22082 0.00000 0.00000 5.14809
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 -0.01288 -0.03620 0.00000 0.00000 -0.01859
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 -0.01641 0.00308 0.00000
|
|
45 16F+2 -0.03318 -0.03072 0.00000 0.00000 -0.00108
|
|
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 0.02474 -0.01068 0.00000
|
|
49 17F 0 -0.70088 0.12659 0.00000 0.00000 0.27758
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 -0.43213 -0.65966 0.00000
|
|
52 17F+2 -0.60493 -0.19989 0.00000 0.00000 0.98472
|
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313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
314 9PY -0.59095 -3.44377 -3.25793 -2.83789 2.52178
|
|
315 9PZ -0.92612 0.10085 1.27670 -0.09765 -4.12330
|
|
316 10D 0 -0.01079 -0.00152 -0.00817 -0.01441 0.01302
|
|
317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
318 10D-1 0.00492 0.00923 0.00751 -0.02088 0.00507
|
|
319 10D+2 0.00236 -0.01943 -0.01614 -0.00630 0.00455
|
|
320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
321 11D 0 0.08375 0.04237 0.17846 0.26486 -0.22085
|
|
322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
323 11D-1 0.23061 -0.27689 -0.19076 0.39914 -0.28021
|
|
324 11D+2 -0.21037 0.33818 0.41326 0.15790 0.06457
|
|
325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
326 12D 0 -0.31044 0.25680 1.59698 0.61704 -1.46438
|
|
327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
328 12D-1 -0.79189 -0.78245 -0.74105 1.39201 -0.66829
|
|
329 12D+2 0.16609 1.15968 1.04669 -0.45140 -0.41759
|
|
330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
331 13F 0 -0.00720 0.00875 0.00413 -0.01719 -0.01037
|
|
332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
333 13F-1 0.00564 -0.00444 0.00053 0.03192 -0.01877
|
|
334 13F+2 -0.01218 0.01902 0.01775 -0.01004 0.00426
|
|
335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
337 13F-3 -0.00518 0.01927 0.02402 0.00733 -0.00532
|
|
338 14F 0 0.03103 -0.02150 0.14236 -0.04208 0.15072
|
|
339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
340 14F-1 -0.09346 0.02167 0.17391 0.01802 0.23239
|
|
341 14F+2 0.07634 0.04541 0.08136 -0.15673 0.00278
|
|
342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
344 14F-3 -0.07423 0.08804 0.02968 -0.04538 -0.06378
|
|
111 112 113 114 115
|
|
(B2G)--V (AU)--V (AG)--V (B3U)--V (AG)--V
|
|
Eigenvalues -- 1.60396 1.60511 1.66175 1.68076 1.71116
|
|
1 1 C 1S 0.00000 0.00000 -0.00453 0.00000 -0.00854
|
|
2 2S 0.00000 0.00000 0.00691 0.00000 -0.00253
|
|
3 3S 0.00000 0.00000 -0.17854 0.00000 -0.22332
|
|
4 4S 0.00000 0.00000 5.24116 0.00000 -0.49025
|
|
5 5S 0.00000 0.00000 12.65668 0.00000 13.91948
|
|
6 6S 0.00000 0.00000 -0.08996 0.00000 0.51695
|
|
7 7PX -0.02445 0.00000 0.00000 -0.07454 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.01570 0.00000 0.02147
|
|
10 8PX -0.01532 0.00000 0.00000 -0.12119 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.19894 0.00000 0.59878
|
|
13 9PX 0.06993 0.00000 0.00000 1.89158 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 -3.48337 0.00000 -5.24392
|
|
16 10PX -1.08405 0.00000 0.00000 1.35732 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 1.33445 0.00000 1.76261
|
|
19 11PX 0.27500 0.00000 0.00000 0.17113 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 -0.28261 0.00000 -0.29634
|
|
22 12D 0 0.00000 0.00000 -0.00008 0.00000 0.01670
|
|
23 12D+1 -0.01861 0.00000 0.00000 -0.01092 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00806 0.00000 -0.01223
|
|
26 12D-2 0.00000 0.00011 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 -0.14089 0.00000 -0.33414
|
|
28 13D+1 0.20057 0.00000 0.00000 -0.22560 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 -0.20741 0.00000 -0.09771
|
|
31 13D-2 0.00000 0.23830 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 -8.42499 0.00000 -4.29233
|
|
33 14D+1 9.53303 0.00000 0.00000 1.66975 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 -4.40744 0.00000 -3.27406
|
|
36 14D-2 0.00000 10.28123 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 -3.18313 0.00000 -4.34589
|
|
38 15D+1 2.68789 0.00000 0.00000 0.01597 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 -1.25593 0.00000 -2.32772
|
|
41 15D-2 0.00000 5.88103 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 -0.00793 0.00000 -0.00914
|
|
43 16F+1 0.01495 0.00000 0.00000 0.01820 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00157 0.00000 -0.01081
|
|
46 16F-2 0.00000 0.00557 0.00000 0.00000 0.00000
|
|
47 16F+3 -0.00035 0.00000 0.00000 -0.01711 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 -0.00232 0.00000 0.08773
|
|
50 17F+1 -0.28717 0.00000 0.00000 0.01484 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.28475 0.00000 0.47922
|
|
53 17F-2 0.00000 0.32810 0.00000 0.00000 0.00000
|
|
54 17F+3 -0.36111 0.00000 0.00000 0.10764 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 -1.56081 0.00000 -0.78268
|
|
57 18F+1 -1.92040 0.00000 0.00000 1.16062 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 -0.51809 0.00000 -1.71007
|
|
60 18F-2 0.00000 -3.81557 0.00000 0.00000 0.00000
|
|
61 18F+3 -3.48101 0.00000 0.00000 -0.19029 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.02416 0.00000 0.00257
|
|
64 19G+1 0.01886 0.00000 0.00000 -0.03402 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 -0.02026 0.00000 0.02224
|
|
67 19G-2 0.00000 -0.01791 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00196 0.00000 0.00000 -0.01305 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00956 0.00000 0.00663
|
|
71 19G-4 0.00000 -0.00050 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.13622 0.00000 0.54246
|
|
73 20G+1 0.01667 0.00000 0.00000 0.46897 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.63869 0.00000 0.39392
|
|
76 20G-2 0.00000 0.42461 0.00000 0.00000 0.00000
|
|
77 20G+3 -0.56735 0.00000 0.00000 0.06259 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.16656 0.00000 -0.02429
|
|
80 20G-4 0.00000 -0.38921 0.00000 0.00000 0.00000
|
|
81 2 C 1S 0.00000 0.00000 -0.00453 0.00000 -0.00854
|
|
82 2S 0.00000 0.00000 0.00691 0.00000 -0.00253
|
|
83 3S 0.00000 0.00000 -0.17854 0.00000 -0.22332
|
|
84 4S 0.00000 0.00000 5.24116 0.00000 -0.49025
|
|
85 5S 0.00000 0.00000 12.65668 0.00000 13.91948
|
|
86 6S 0.00000 0.00000 -0.08996 0.00000 0.51695
|
|
87 7PX 0.02445 0.00000 0.00000 -0.07454 0.00000
|
|
88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 7PZ 0.00000 0.00000 -0.01570 0.00000 -0.02147
|
|
90 8PX 0.01532 0.00000 0.00000 -0.12119 0.00000
|
|
91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 8PZ 0.00000 0.00000 -0.19894 0.00000 -0.59878
|
|
93 9PX -0.06993 0.00000 0.00000 1.89158 0.00000
|
|
94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 9PZ 0.00000 0.00000 3.48337 0.00000 5.24392
|
|
96 10PX 1.08405 0.00000 0.00000 1.35732 0.00000
|
|
97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 10PZ 0.00000 0.00000 -1.33445 0.00000 -1.76261
|
|
99 11PX -0.27500 0.00000 0.00000 0.17113 0.00000
|
|
100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 11PZ 0.00000 0.00000 0.28261 0.00000 0.29634
|
|
102 12D 0 0.00000 0.00000 -0.00008 0.00000 0.01670
|
|
103 12D+1 -0.01861 0.00000 0.00000 0.01092 0.00000
|
|
104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 12D+2 0.00000 0.00000 0.00806 0.00000 -0.01223
|
|
106 12D-2 0.00000 -0.00011 0.00000 0.00000 0.00000
|
|
107 13D 0 0.00000 0.00000 -0.14089 0.00000 -0.33414
|
|
108 13D+1 0.20057 0.00000 0.00000 0.22560 0.00000
|
|
109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 13D+2 0.00000 0.00000 -0.20741 0.00000 -0.09771
|
|
111 13D-2 0.00000 -0.23830 0.00000 0.00000 0.00000
|
|
112 14D 0 0.00000 0.00000 -8.42499 0.00000 -4.29233
|
|
113 14D+1 9.53303 0.00000 0.00000 -1.66975 0.00000
|
|
114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 14D+2 0.00000 0.00000 -4.40744 0.00000 -3.27406
|
|
116 14D-2 0.00000 -10.28123 0.00000 0.00000 0.00000
|
|
117 15D 0 0.00000 0.00000 -3.18313 0.00000 -4.34589
|
|
118 15D+1 2.68789 0.00000 0.00000 -0.01597 0.00000
|
|
119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 15D+2 0.00000 0.00000 -1.25593 0.00000 -2.32772
|
|
121 15D-2 0.00000 -5.88103 0.00000 0.00000 0.00000
|
|
122 16F 0 0.00000 0.00000 0.00793 0.00000 0.00914
|
|
123 16F+1 -0.01495 0.00000 0.00000 0.01820 0.00000
|
|
124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 16F+2 0.00000 0.00000 -0.00157 0.00000 0.01081
|
|
126 16F-2 0.00000 0.00557 0.00000 0.00000 0.00000
|
|
127 16F+3 0.00035 0.00000 0.00000 -0.01711 0.00000
|
|
128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 17F 0 0.00000 0.00000 0.00232 0.00000 -0.08773
|
|
130 17F+1 0.28717 0.00000 0.00000 0.01484 0.00000
|
|
131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 17F+2 0.00000 0.00000 -0.28475 0.00000 -0.47922
|
|
133 17F-2 0.00000 0.32810 0.00000 0.00000 0.00000
|
|
134 17F+3 0.36111 0.00000 0.00000 0.10764 0.00000
|
|
135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 18F 0 0.00000 0.00000 1.56081 0.00000 0.78268
|
|
137 18F+1 1.92040 0.00000 0.00000 1.16062 0.00000
|
|
138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 18F+2 0.00000 0.00000 0.51809 0.00000 1.71007
|
|
140 18F-2 0.00000 -3.81557 0.00000 0.00000 0.00000
|
|
141 18F+3 3.48101 0.00000 0.00000 -0.19029 0.00000
|
|
142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 19G 0 0.00000 0.00000 0.02416 0.00000 0.00257
|
|
144 19G+1 0.01886 0.00000 0.00000 0.03402 0.00000
|
|
145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 19G+2 0.00000 0.00000 -0.02026 0.00000 0.02224
|
|
147 19G-2 0.00000 0.01791 0.00000 0.00000 0.00000
|
|
148 19G+3 0.00196 0.00000 0.00000 0.01305 0.00000
|
|
149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
150 19G+4 0.00000 0.00000 0.00956 0.00000 0.00663
|
|
151 19G-4 0.00000 0.00050 0.00000 0.00000 0.00000
|
|
152 20G 0 0.00000 0.00000 0.13622 0.00000 0.54246
|
|
153 20G+1 0.01667 0.00000 0.00000 -0.46897 0.00000
|
|
154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
155 20G+2 0.00000 0.00000 0.63869 0.00000 0.39392
|
|
156 20G-2 0.00000 -0.42461 0.00000 0.00000 0.00000
|
|
157 20G+3 -0.56735 0.00000 0.00000 -0.06259 0.00000
|
|
158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 20G+4 0.00000 0.00000 0.16656 0.00000 -0.02429
|
|
160 20G-4 0.00000 0.38921 0.00000 0.00000 0.00000
|
|
161 3 H 1S 0.00000 0.00000 -0.01215 0.00000 -0.02044
|
|
162 2S 0.00000 0.00000 0.21054 0.00000 0.50128
|
|
163 3S 0.00000 0.00000 -5.36702 0.00000 -3.25588
|
|
164 4S 0.00000 0.00000 -3.98306 0.00000 -4.78726
|
|
165 5S 0.00000 0.00000 -0.00573 0.00000 -0.04402
|
|
166 6PX -0.01443 0.00341 0.00000 -0.00594 0.00000
|
|
167 6PY 0.00000 0.00000 0.00120 0.00000 0.00990
|
|
168 6PZ 0.00000 0.00000 -0.00448 0.00000 -0.01232
|
|
169 7PX -0.00451 -0.06946 0.00000 0.05081 0.00000
|
|
170 7PY 0.00000 0.00000 -0.09159 0.00000 -0.25711
|
|
171 7PZ 0.00000 0.00000 0.05285 0.00000 0.04990
|
|
172 8PX -5.58905 -3.75941 0.00000 -1.23479 0.00000
|
|
173 8PY 0.00000 0.00000 -1.93230 0.00000 -1.78187
|
|
174 8PZ 0.00000 0.00000 4.98890 0.00000 2.74925
|
|
175 9PX -2.72019 -4.91408 0.00000 -0.69589 0.00000
|
|
176 9PY 0.00000 0.00000 -1.00262 0.00000 -1.97930
|
|
177 9PZ 0.00000 0.00000 3.03771 0.00000 3.72128
|
|
178 10D 0 0.00000 0.00000 0.02310 0.00000 0.01001
|
|
179 10D+1 -0.01189 -0.01889 0.00000 0.00286 0.00000
|
|
180 10D-1 0.00000 0.00000 0.01407 0.00000 0.00937
|
|
181 10D+2 0.00000 0.00000 0.01269 0.00000 0.00886
|
|
182 10D-2 -0.02545 -0.02455 0.00000 -0.01864 0.00000
|
|
183 11D 0 0.00000 0.00000 -0.37109 0.00000 -0.28597
|
|
184 11D+1 0.19673 0.21324 0.00000 -0.04043 0.00000
|
|
185 11D-1 0.00000 0.00000 -0.21433 0.00000 -0.12321
|
|
186 11D+2 0.00000 0.00000 -0.14432 0.00000 -0.14135
|
|
187 11D-2 0.35025 0.36235 0.00000 0.14656 0.00000
|
|
188 12D 0 0.00000 0.00000 -0.83789 0.00000 -1.35558
|
|
189 12D+1 1.12749 2.48012 0.00000 -0.19963 0.00000
|
|
190 12D-1 0.00000 0.00000 -1.27272 0.00000 -1.09369
|
|
191 12D+2 0.00000 0.00000 -1.33524 0.00000 -1.02914
|
|
192 12D-2 1.07205 1.35050 0.00000 0.78499 0.00000
|
|
193 13F 0 0.00000 0.00000 0.00287 0.00000 0.01996
|
|
194 13F+1 0.00091 0.00559 0.00000 0.01223 0.00000
|
|
195 13F-1 0.00000 0.00000 0.02695 0.00000 0.00341
|
|
196 13F+2 0.00000 0.00000 0.00971 0.00000 -0.02351
|
|
197 13F-2 -0.01320 -0.00774 0.00000 -0.01100 0.00000
|
|
198 13F+3 0.00838 0.01666 0.00000 -0.01472 0.00000
|
|
199 13F-3 0.00000 0.00000 -0.00751 0.00000 -0.00210
|
|
200 14F 0 0.00000 0.00000 0.11910 0.00000 -0.20157
|
|
201 14F+1 0.02634 -0.26127 0.00000 -0.19056 0.00000
|
|
202 14F-1 0.00000 0.00000 -0.08697 0.00000 0.58908
|
|
203 14F+2 0.00000 0.00000 -0.28952 0.00000 0.35634
|
|
204 14F-2 -0.14028 -0.15926 0.00000 0.23545 0.00000
|
|
205 14F+3 0.11563 0.16573 0.00000 0.57683 0.00000
|
|
206 14F-3 0.00000 0.00000 0.21550 0.00000 0.02373
|
|
207 4 H 1S 0.00000 0.00000 -0.01215 0.00000 -0.02044
|
|
208 2S 0.00000 0.00000 0.21054 0.00000 0.50128
|
|
209 3S 0.00000 0.00000 -5.36702 0.00000 -3.25588
|
|
210 4S 0.00000 0.00000 -3.98306 0.00000 -4.78726
|
|
211 5S 0.00000 0.00000 -0.00573 0.00000 -0.04402
|
|
212 6PX -0.01443 -0.00341 0.00000 -0.00594 0.00000
|
|
213 6PY 0.00000 0.00000 -0.00120 0.00000 -0.00990
|
|
214 6PZ 0.00000 0.00000 -0.00448 0.00000 -0.01232
|
|
215 7PX -0.00451 0.06946 0.00000 0.05081 0.00000
|
|
216 7PY 0.00000 0.00000 0.09159 0.00000 0.25711
|
|
217 7PZ 0.00000 0.00000 0.05285 0.00000 0.04990
|
|
218 8PX -5.58905 3.75941 0.00000 -1.23479 0.00000
|
|
219 8PY 0.00000 0.00000 1.93230 0.00000 1.78187
|
|
220 8PZ 0.00000 0.00000 4.98890 0.00000 2.74925
|
|
221 9PX -2.72019 4.91408 0.00000 -0.69589 0.00000
|
|
222 9PY 0.00000 0.00000 1.00262 0.00000 1.97930
|
|
223 9PZ 0.00000 0.00000 3.03771 0.00000 3.72128
|
|
224 10D 0 0.00000 0.00000 0.02310 0.00000 0.01001
|
|
225 10D+1 -0.01189 0.01889 0.00000 0.00286 0.00000
|
|
226 10D-1 0.00000 0.00000 -0.01407 0.00000 -0.00937
|
|
227 10D+2 0.00000 0.00000 0.01269 0.00000 0.00886
|
|
228 10D-2 0.02545 -0.02455 0.00000 0.01864 0.00000
|
|
229 11D 0 0.00000 0.00000 -0.37109 0.00000 -0.28597
|
|
230 11D+1 0.19673 -0.21324 0.00000 -0.04043 0.00000
|
|
231 11D-1 0.00000 0.00000 0.21433 0.00000 0.12321
|
|
232 11D+2 0.00000 0.00000 -0.14432 0.00000 -0.14135
|
|
233 11D-2 -0.35025 0.36235 0.00000 -0.14656 0.00000
|
|
234 12D 0 0.00000 0.00000 -0.83789 0.00000 -1.35558
|
|
235 12D+1 1.12749 -2.48012 0.00000 -0.19963 0.00000
|
|
236 12D-1 0.00000 0.00000 1.27272 0.00000 1.09369
|
|
237 12D+2 0.00000 0.00000 -1.33524 0.00000 -1.02914
|
|
238 12D-2 -1.07205 1.35050 0.00000 -0.78499 0.00000
|
|
239 13F 0 0.00000 0.00000 0.00287 0.00000 0.01996
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|
240 13F+1 0.00091 -0.00559 0.00000 0.01223 0.00000
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|
241 13F-1 0.00000 0.00000 -0.02695 0.00000 -0.00341
|
|
242 13F+2 0.00000 0.00000 0.00971 0.00000 -0.02351
|
|
243 13F-2 0.01320 -0.00774 0.00000 0.01100 0.00000
|
|
244 13F+3 0.00838 -0.01666 0.00000 -0.01472 0.00000
|
|
245 13F-3 0.00000 0.00000 0.00751 0.00000 0.00210
|
|
246 14F 0 0.00000 0.00000 0.11910 0.00000 -0.20157
|
|
247 14F+1 0.02634 0.26127 0.00000 -0.19056 0.00000
|
|
248 14F-1 0.00000 0.00000 0.08697 0.00000 -0.58908
|
|
249 14F+2 0.00000 0.00000 -0.28952 0.00000 0.35634
|
|
250 14F-2 0.14028 -0.15926 0.00000 -0.23545 0.00000
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|
251 14F+3 0.11563 -0.16573 0.00000 0.57683 0.00000
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|
252 14F-3 0.00000 0.00000 -0.21550 0.00000 -0.02373
|
|
253 5 H 1S 0.00000 0.00000 -0.01215 0.00000 -0.02044
|
|
254 2S 0.00000 0.00000 0.21054 0.00000 0.50128
|
|
255 3S 0.00000 0.00000 -5.36702 0.00000 -3.25588
|
|
256 4S 0.00000 0.00000 -3.98306 0.00000 -4.78726
|
|
257 5S 0.00000 0.00000 -0.00573 0.00000 -0.04402
|
|
258 6PX 0.01443 -0.00341 0.00000 -0.00594 0.00000
|
|
259 6PY 0.00000 0.00000 0.00120 0.00000 0.00990
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|
260 6PZ 0.00000 0.00000 0.00448 0.00000 0.01232
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|
261 7PX 0.00451 0.06946 0.00000 0.05081 0.00000
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|
262 7PY 0.00000 0.00000 -0.09159 0.00000 -0.25711
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|
263 7PZ 0.00000 0.00000 -0.05285 0.00000 -0.04990
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|
264 8PX 5.58905 3.75941 0.00000 -1.23479 0.00000
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|
265 8PY 0.00000 0.00000 -1.93230 0.00000 -1.78187
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|
266 8PZ 0.00000 0.00000 -4.98890 0.00000 -2.74925
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267 9PX 2.72019 4.91408 0.00000 -0.69589 0.00000
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268 9PY 0.00000 0.00000 -1.00262 0.00000 -1.97930
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|
269 9PZ 0.00000 0.00000 -3.03771 0.00000 -3.72128
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|
270 10D 0 0.00000 0.00000 0.02310 0.00000 0.01001
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271 10D+1 -0.01189 -0.01889 0.00000 -0.00286 0.00000
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|
272 10D-1 0.00000 0.00000 -0.01407 0.00000 -0.00937
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273 10D+2 0.00000 0.00000 0.01269 0.00000 0.00886
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|
274 10D-2 0.02545 0.02455 0.00000 -0.01864 0.00000
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|
275 11D 0 0.00000 0.00000 -0.37109 0.00000 -0.28597
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|
276 11D+1 0.19673 0.21324 0.00000 0.04043 0.00000
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|
277 11D-1 0.00000 0.00000 0.21433 0.00000 0.12321
|
|
278 11D+2 0.00000 0.00000 -0.14432 0.00000 -0.14135
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|
279 11D-2 -0.35025 -0.36235 0.00000 0.14656 0.00000
|
|
280 12D 0 0.00000 0.00000 -0.83789 0.00000 -1.35558
|
|
281 12D+1 1.12749 2.48012 0.00000 0.19963 0.00000
|
|
282 12D-1 0.00000 0.00000 1.27272 0.00000 1.09369
|
|
283 12D+2 0.00000 0.00000 -1.33524 0.00000 -1.02914
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|
284 12D-2 -1.07205 -1.35050 0.00000 0.78499 0.00000
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|
285 13F 0 0.00000 0.00000 -0.00287 0.00000 -0.01996
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|
286 13F+1 -0.00091 -0.00559 0.00000 0.01223 0.00000
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|
287 13F-1 0.00000 0.00000 0.02695 0.00000 0.00341
|
|
288 13F+2 0.00000 0.00000 -0.00971 0.00000 0.02351
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|
289 13F-2 -0.01320 -0.00774 0.00000 0.01100 0.00000
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|
290 13F+3 -0.00838 -0.01666 0.00000 -0.01472 0.00000
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|
291 13F-3 0.00000 0.00000 -0.00751 0.00000 -0.00210
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|
292 14F 0 0.00000 0.00000 -0.11910 0.00000 0.20157
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|
293 14F+1 -0.02634 0.26127 0.00000 -0.19056 0.00000
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|
294 14F-1 0.00000 0.00000 -0.08697 0.00000 0.58908
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|
295 14F+2 0.00000 0.00000 0.28952 0.00000 -0.35634
|
|
296 14F-2 -0.14028 -0.15926 0.00000 -0.23545 0.00000
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|
297 14F+3 -0.11563 -0.16573 0.00000 0.57683 0.00000
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|
298 14F-3 0.00000 0.00000 0.21550 0.00000 0.02373
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|
299 6 H 1S 0.00000 0.00000 -0.01215 0.00000 -0.02044
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300 2S 0.00000 0.00000 0.21054 0.00000 0.50128
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301 3S 0.00000 0.00000 -5.36702 0.00000 -3.25588
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302 4S 0.00000 0.00000 -3.98306 0.00000 -4.78726
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|
303 5S 0.00000 0.00000 -0.00573 0.00000 -0.04402
|
|
304 6PX 0.01443 0.00341 0.00000 -0.00594 0.00000
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|
305 6PY 0.00000 0.00000 -0.00120 0.00000 -0.00990
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|
306 6PZ 0.00000 0.00000 0.00448 0.00000 0.01232
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|
307 7PX 0.00451 -0.06946 0.00000 0.05081 0.00000
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|
308 7PY 0.00000 0.00000 0.09159 0.00000 0.25711
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|
309 7PZ 0.00000 0.00000 -0.05285 0.00000 -0.04990
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|
310 8PX 5.58905 -3.75941 0.00000 -1.23479 0.00000
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|
311 8PY 0.00000 0.00000 1.93230 0.00000 1.78187
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|
312 8PZ 0.00000 0.00000 -4.98890 0.00000 -2.74925
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|
313 9PX 2.72019 -4.91408 0.00000 -0.69589 0.00000
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|
314 9PY 0.00000 0.00000 1.00262 0.00000 1.97930
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|
315 9PZ 0.00000 0.00000 -3.03771 0.00000 -3.72128
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316 10D 0 0.00000 0.00000 0.02310 0.00000 0.01001
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317 10D+1 -0.01189 0.01889 0.00000 -0.00286 0.00000
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|
318 10D-1 0.00000 0.00000 0.01407 0.00000 0.00937
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319 10D+2 0.00000 0.00000 0.01269 0.00000 0.00886
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320 10D-2 -0.02545 0.02455 0.00000 0.01864 0.00000
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|
321 11D 0 0.00000 0.00000 -0.37109 0.00000 -0.28597
|
|
322 11D+1 0.19673 -0.21324 0.00000 0.04043 0.00000
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|
323 11D-1 0.00000 0.00000 -0.21433 0.00000 -0.12321
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324 11D+2 0.00000 0.00000 -0.14432 0.00000 -0.14135
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325 11D-2 0.35025 -0.36235 0.00000 -0.14656 0.00000
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326 12D 0 0.00000 0.00000 -0.83789 0.00000 -1.35558
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327 12D+1 1.12749 -2.48012 0.00000 0.19963 0.00000
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328 12D-1 0.00000 0.00000 -1.27272 0.00000 -1.09369
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|
329 12D+2 0.00000 0.00000 -1.33524 0.00000 -1.02914
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|
330 12D-2 1.07205 -1.35050 0.00000 -0.78499 0.00000
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|
331 13F 0 0.00000 0.00000 -0.00287 0.00000 -0.01996
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|
332 13F+1 -0.00091 0.00559 0.00000 0.01223 0.00000
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|
333 13F-1 0.00000 0.00000 -0.02695 0.00000 -0.00341
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334 13F+2 0.00000 0.00000 -0.00971 0.00000 0.02351
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335 13F-2 0.01320 -0.00774 0.00000 -0.01100 0.00000
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336 13F+3 -0.00838 0.01666 0.00000 -0.01472 0.00000
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337 13F-3 0.00000 0.00000 0.00751 0.00000 0.00210
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338 14F 0 0.00000 0.00000 -0.11910 0.00000 0.20157
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339 14F+1 -0.02634 -0.26127 0.00000 -0.19056 0.00000
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340 14F-1 0.00000 0.00000 0.08697 0.00000 -0.58908
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341 14F+2 0.00000 0.00000 0.28952 0.00000 -0.35634
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342 14F-2 0.14028 -0.15926 0.00000 0.23545 0.00000
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|
343 14F+3 -0.11563 0.16573 0.00000 0.57683 0.00000
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|
344 14F-3 0.00000 0.00000 -0.21550 0.00000 -0.02373
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|
116 117 118 119 120
|
|
(B3G)--V (B1G)--V (B1U)--V (AG)--V (B2G)--V
|
|
Eigenvalues -- 1.71791 1.72264 1.72662 1.79734 1.80101
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|
1 1 C 1S 0.00000 0.00000 0.01483 0.00934 0.00000
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2 2S 0.00000 0.00000 -0.05272 0.01818 0.00000
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3 3S 0.00000 0.00000 0.23282 -0.79548 0.00000
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4 4S 0.00000 0.00000 -6.94981 12.61864 0.00000
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5 5S 0.00000 0.00000 -16.45740 11.35099 0.00000
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6 6S 0.00000 0.00000 18.21322 -0.28804 0.00000
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7 7PX 0.00000 0.00000 0.00000 0.00000 -0.03127
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8 7PY -0.04053 0.00000 0.00000 0.00000 0.00000
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|
9 7PZ 0.00000 0.00000 -0.02165 -0.03427 0.00000
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10 8PX 0.00000 0.00000 0.00000 0.00000 -0.18445
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|
11 8PY -0.58516 0.00000 0.00000 0.00000 0.00000
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|
12 8PZ 0.00000 0.00000 -0.08852 0.04016 0.00000
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|
13 9PX 0.00000 0.00000 0.00000 0.00000 2.72078
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|
14 9PY -9.39477 0.00000 0.00000 0.00000 0.00000
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15 9PZ 0.00000 0.00000 -17.37192 3.01853 0.00000
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|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.85512
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|
17 10PY 41.14065 0.00000 0.00000 0.00000 0.00000
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|
18 10PZ 0.00000 0.00000 37.80026 2.10644 0.00000
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|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.29103
|
|
20 11PY 3.10029 0.00000 0.00000 0.00000 0.00000
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|
21 11PZ 0.00000 0.00000 -1.62394 -0.25483 0.00000
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|
22 12D 0 0.00000 0.00000 -0.00500 0.00956 0.00000
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|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00080
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|
24 12D-1 0.01739 0.00000 0.00000 0.00000 0.00000
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|
25 12D+2 0.00000 0.00000 -0.02446 0.04821 0.00000
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|
26 12D-2 0.00000 0.03357 0.00000 0.00000 0.00000
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27 13D 0 0.00000 0.00000 0.16956 -0.09213 0.00000
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|
28 13D+1 0.00000 0.00000 0.00000 0.00000 -0.08075
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|
29 13D-1 -0.57402 0.00000 0.00000 0.00000 0.00000
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|
30 13D+2 0.00000 0.00000 0.37537 -0.80784 0.00000
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|
31 13D-2 0.00000 -0.29974 0.00000 0.00000 0.00000
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32 14D 0 0.00000 0.00000 2.27145 -1.69737 0.00000
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|
33 14D+1 0.00000 0.00000 0.00000 0.00000 -1.95838
|
|
34 14D-1 1.27185 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 4.35626 -2.97689 0.00000
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|
36 14D-2 0.00000 -0.88368 0.00000 0.00000 0.00000
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|
37 15D 0 0.00000 0.00000 -9.37855 -2.33965 0.00000
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|
38 15D+1 0.00000 0.00000 0.00000 0.00000 -0.36210
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|
39 15D-1 0.97376 0.00000 0.00000 0.00000 0.00000
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|
40 15D+2 0.00000 0.00000 -9.54937 -1.21800 0.00000
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|
41 15D-2 0.00000 -0.11605 0.00000 0.00000 0.00000
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|
42 16F 0 0.00000 0.00000 0.01259 -0.05765 0.00000
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|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.01378
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|
44 16F-1 0.00314 0.00000 0.00000 0.00000 0.00000
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|
45 16F+2 0.00000 0.00000 0.03348 -0.03300 0.00000
|
|
46 16F-2 0.00000 0.00135 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.01220
|
|
48 16F-3 0.01367 0.00000 0.00000 0.00000 0.00000
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|
49 17F 0 0.00000 0.00000 -0.31186 0.06067 0.00000
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|
50 17F+1 0.00000 0.00000 0.00000 0.00000 -0.13500
|
|
51 17F-1 0.41332 0.00000 0.00000 0.00000 0.00000
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|
52 17F+2 0.00000 0.00000 0.06543 -0.58385 0.00000
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|
53 17F-2 0.00000 -0.50161 0.00000 0.00000 0.00000
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|
54 17F+3 0.00000 0.00000 0.00000 0.00000 -0.41733
|
|
55 17F-3 0.11372 0.00000 0.00000 0.00000 0.00000
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56 18F 0 0.00000 0.00000 -7.94752 1.03687 0.00000
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57 18F+1 0.00000 0.00000 0.00000 0.00000 -0.70615
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58 18F-1 1.56637 0.00000 0.00000 0.00000 0.00000
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|
59 18F+2 0.00000 0.00000 -8.50994 0.40673 0.00000
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|
60 18F-2 0.00000 -1.13969 0.00000 0.00000 0.00000
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|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.39708
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|
62 18F-3 -1.78760 0.00000 0.00000 0.00000 0.00000
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|
63 19G 0 0.00000 0.00000 0.03964 -0.02270 0.00000
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|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.04666
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|
65 19G-1 -0.01133 0.00000 0.00000 0.00000 0.00000
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|
66 19G+2 0.00000 0.00000 0.02573 0.00144 0.00000
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67 19G-2 0.00000 0.00591 0.00000 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 -0.01083
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|
69 19G-3 0.02631 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 -0.00152 0.00720 0.00000
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|
71 19G-4 0.00000 0.04329 0.00000 0.00000 0.00000
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|
72 20G 0 0.00000 0.00000 -0.04591 0.03820 0.00000
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73 20G+1 0.00000 0.00000 0.00000 0.00000 -0.47029
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74 20G-1 -0.07098 0.00000 0.00000 0.00000 0.00000
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|
75 20G+2 0.00000 0.00000 0.20354 -0.13613 0.00000
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|
76 20G-2 0.00000 -0.36201 0.00000 0.00000 0.00000
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|
77 20G+3 0.00000 0.00000 0.00000 0.00000 -0.36351
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|
78 20G-3 -0.53226 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.05544 0.17871 0.00000
|
|
80 20G-4 0.00000 -0.24013 0.00000 0.00000 0.00000
|
|
81 2 C 1S 0.00000 0.00000 -0.01483 0.00934 0.00000
|
|
82 2S 0.00000 0.00000 0.05272 0.01818 0.00000
|
|
83 3S 0.00000 0.00000 -0.23282 -0.79548 0.00000
|
|
84 4S 0.00000 0.00000 6.94981 12.61864 0.00000
|
|
85 5S 0.00000 0.00000 16.45740 11.35099 0.00000
|
|
86 6S 0.00000 0.00000 -18.21322 -0.28804 0.00000
|
|
87 7PX 0.00000 0.00000 0.00000 0.00000 0.03127
|
|
88 7PY 0.04053 0.00000 0.00000 0.00000 0.00000
|
|
89 7PZ 0.00000 0.00000 -0.02165 0.03427 0.00000
|
|
90 8PX 0.00000 0.00000 0.00000 0.00000 0.18445
|
|
91 8PY 0.58516 0.00000 0.00000 0.00000 0.00000
|
|
92 8PZ 0.00000 0.00000 -0.08852 -0.04016 0.00000
|
|
93 9PX 0.00000 0.00000 0.00000 0.00000 -2.72078
|
|
94 9PY 9.39477 0.00000 0.00000 0.00000 0.00000
|
|
95 9PZ 0.00000 0.00000 -17.37192 -3.01853 0.00000
|
|
96 10PX 0.00000 0.00000 0.00000 0.00000 -0.85512
|
|
97 10PY -41.14065 0.00000 0.00000 0.00000 0.00000
|
|
98 10PZ 0.00000 0.00000 37.80026 -2.10644 0.00000
|
|
99 11PX 0.00000 0.00000 0.00000 0.00000 -0.29103
|
|
100 11PY -3.10029 0.00000 0.00000 0.00000 0.00000
|
|
101 11PZ 0.00000 0.00000 -1.62394 0.25483 0.00000
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|
102 12D 0 0.00000 0.00000 0.00500 0.00956 0.00000
|
|
103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00080
|
|
104 12D-1 0.01739 0.00000 0.00000 0.00000 0.00000
|
|
105 12D+2 0.00000 0.00000 0.02446 0.04821 0.00000
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|
106 12D-2 0.00000 0.03357 0.00000 0.00000 0.00000
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|
107 13D 0 0.00000 0.00000 -0.16956 -0.09213 0.00000
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|
108 13D+1 0.00000 0.00000 0.00000 0.00000 -0.08075
|
|
109 13D-1 -0.57402 0.00000 0.00000 0.00000 0.00000
|
|
110 13D+2 0.00000 0.00000 -0.37537 -0.80784 0.00000
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|
111 13D-2 0.00000 -0.29974 0.00000 0.00000 0.00000
|
|
112 14D 0 0.00000 0.00000 -2.27145 -1.69737 0.00000
|
|
113 14D+1 0.00000 0.00000 0.00000 0.00000 -1.95838
|
|
114 14D-1 1.27185 0.00000 0.00000 0.00000 0.00000
|
|
115 14D+2 0.00000 0.00000 -4.35626 -2.97689 0.00000
|
|
116 14D-2 0.00000 -0.88368 0.00000 0.00000 0.00000
|
|
117 15D 0 0.00000 0.00000 9.37855 -2.33965 0.00000
|
|
118 15D+1 0.00000 0.00000 0.00000 0.00000 -0.36210
|
|
119 15D-1 0.97376 0.00000 0.00000 0.00000 0.00000
|
|
120 15D+2 0.00000 0.00000 9.54937 -1.21800 0.00000
|
|
121 15D-2 0.00000 -0.11605 0.00000 0.00000 0.00000
|
|
122 16F 0 0.00000 0.00000 0.01259 0.05765 0.00000
|
|
123 16F+1 0.00000 0.00000 0.00000 0.00000 -0.01378
|
|
124 16F-1 -0.00314 0.00000 0.00000 0.00000 0.00000
|
|
125 16F+2 0.00000 0.00000 0.03348 0.03300 0.00000
|
|
126 16F-2 0.00000 -0.00135 0.00000 0.00000 0.00000
|
|
127 16F+3 0.00000 0.00000 0.00000 0.00000 -0.01220
|
|
128 16F-3 -0.01367 0.00000 0.00000 0.00000 0.00000
|
|
129 17F 0 0.00000 0.00000 -0.31186 -0.06067 0.00000
|
|
130 17F+1 0.00000 0.00000 0.00000 0.00000 0.13500
|
|
131 17F-1 -0.41332 0.00000 0.00000 0.00000 0.00000
|
|
132 17F+2 0.00000 0.00000 0.06543 0.58385 0.00000
|
|
133 17F-2 0.00000 0.50161 0.00000 0.00000 0.00000
|
|
134 17F+3 0.00000 0.00000 0.00000 0.00000 0.41733
|
|
135 17F-3 -0.11372 0.00000 0.00000 0.00000 0.00000
|
|
136 18F 0 0.00000 0.00000 -7.94752 -1.03687 0.00000
|
|
137 18F+1 0.00000 0.00000 0.00000 0.00000 0.70615
|
|
138 18F-1 -1.56637 0.00000 0.00000 0.00000 0.00000
|
|
139 18F+2 0.00000 0.00000 -8.50994 -0.40673 0.00000
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|
140 18F-2 0.00000 1.13969 0.00000 0.00000 0.00000
|
|
141 18F+3 0.00000 0.00000 0.00000 0.00000 -0.39708
|
|
142 18F-3 1.78760 0.00000 0.00000 0.00000 0.00000
|
|
143 19G 0 0.00000 0.00000 -0.03964 -0.02270 0.00000
|
|
144 19G+1 0.00000 0.00000 0.00000 0.00000 0.04666
|
|
145 19G-1 -0.01133 0.00000 0.00000 0.00000 0.00000
|
|
146 19G+2 0.00000 0.00000 -0.02573 0.00144 0.00000
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|
147 19G-2 0.00000 0.00591 0.00000 0.00000 0.00000
|
|
148 19G+3 0.00000 0.00000 0.00000 0.00000 -0.01083
|
|
149 19G-3 0.02631 0.00000 0.00000 0.00000 0.00000
|
|
150 19G+4 0.00000 0.00000 0.00152 0.00720 0.00000
|
|
151 19G-4 0.00000 0.04329 0.00000 0.00000 0.00000
|
|
152 20G 0 0.00000 0.00000 0.04591 0.03820 0.00000
|
|
153 20G+1 0.00000 0.00000 0.00000 0.00000 -0.47029
|
|
154 20G-1 -0.07098 0.00000 0.00000 0.00000 0.00000
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|
155 20G+2 0.00000 0.00000 -0.20354 -0.13613 0.00000
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|
156 20G-2 0.00000 -0.36201 0.00000 0.00000 0.00000
|
|
157 20G+3 0.00000 0.00000 0.00000 0.00000 -0.36351
|
|
158 20G-3 -0.53226 0.00000 0.00000 0.00000 0.00000
|
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159 20G+4 0.00000 0.00000 -0.05544 0.17871 0.00000
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160 20G-4 0.00000 -0.24013 0.00000 0.00000 0.00000
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161 3 H 1S 0.02482 0.00000 0.01090 0.03652 0.00000
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162 2S -0.55965 0.00000 -0.17845 0.42393 0.00000
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163 3S 3.20148 0.00000 1.24840 -8.48089 0.00000
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164 4S -30.65497 0.00000 -28.58643 -3.45696 0.00000
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165 5S -1.78354 0.00000 0.04385 0.03268 0.00000
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166 6PX 0.00000 -0.00578 0.00000 0.00000 0.03134
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167 6PY -0.00782 0.00000 -0.00309 -0.06224 0.00000
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168 6PZ -0.00028 0.00000 -0.00434 -0.01970 0.00000
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169 7PX 0.00000 0.03831 0.00000 0.00000 -0.25917
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170 7PY 0.09762 0.00000 -0.02007 0.51138 0.00000
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171 7PZ 0.04717 0.00000 0.02732 0.19695 0.00000
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172 8PX 0.00000 1.69071 0.00000 0.00000 -0.26517
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173 8PY -4.79008 0.00000 -7.96528 2.37236 0.00000
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174 8PZ -5.00845 0.00000 -3.56743 3.07092 0.00000
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175 9PX 0.00000 0.55597 0.00000 0.00000 -0.16046
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176 9PY 3.05962 0.00000 -2.70251 -0.54094 0.00000
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177 9PZ 2.53812 0.00000 5.53555 2.16533 0.00000
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178 10D 0 -0.00888 0.00000 0.00471 0.00697 0.00000
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179 10D+1 0.00000 -0.00562 0.00000 0.00000 -0.00920
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180 10D-1 -0.02695 0.00000 -0.00829 0.00027 0.00000
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181 10D+2 0.00809 0.00000 0.02840 -0.00398 0.00000
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182 10D-2 0.00000 0.02197 0.00000 0.00000 -0.00179
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183 11D 0 0.11268 0.00000 -0.13792 -0.04851 0.00000
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184 11D+1 0.00000 0.01900 0.00000 0.00000 0.17617
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185 11D-1 0.44646 0.00000 0.23512 -0.30414 0.00000
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186 11D+2 -0.19405 0.00000 -0.45504 0.27681 0.00000
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187 11D-2 0.00000 -0.31938 0.00000 0.00000 0.13515
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188 12D 0 0.20779 0.00000 -0.49010 -1.12475 0.00000
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189 12D+1 0.00000 0.28701 0.00000 0.00000 0.84666
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190 12D-1 2.54851 0.00000 0.08530 -0.31461 0.00000
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191 12D+2 -0.83477 0.00000 -3.18076 0.24128 0.00000
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192 12D-2 0.00000 -0.97849 0.00000 0.00000 0.04223
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193 13F 0 0.00281 0.00000 0.01696 -0.01276 0.00000
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194 13F+1 0.00000 0.01728 0.00000 0.00000 -0.01231
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195 13F-1 -0.00986 0.00000 0.00251 0.01046 0.00000
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196 13F+2 0.02243 0.00000 0.02031 -0.02325 0.00000
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197 13F-2 0.00000 -0.00519 0.00000 0.00000 0.01215
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198 13F+3 0.00000 -0.01407 0.00000 0.00000 0.01928
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199 13F-3 0.01763 0.00000 0.01813 -0.00516 0.00000
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200 14F 0 0.20512 0.00000 -0.06101 0.22820 0.00000
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201 14F+1 0.00000 -0.61809 0.00000 0.00000 0.09666
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202 14F-1 -0.12296 0.00000 0.15057 0.29971 0.00000
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203 14F+2 0.26956 0.00000 -0.01943 -0.12178 0.00000
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204 14F-2 0.00000 0.38831 0.00000 0.00000 -0.68765
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205 14F+3 0.00000 -0.52057 0.00000 0.00000 -0.46592
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206 14F-3 -0.11564 0.00000 0.31237 -0.34680 0.00000
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|
207 4 H 1S -0.02482 0.00000 0.01090 0.03652 0.00000
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|
208 2S 0.55965 0.00000 -0.17845 0.42393 0.00000
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|
209 3S -3.20148 0.00000 1.24840 -8.48089 0.00000
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|
210 4S 30.65497 0.00000 -28.58643 -3.45696 0.00000
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|
211 5S 1.78354 0.00000 0.04385 0.03268 0.00000
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|
212 6PX 0.00000 0.00578 0.00000 0.00000 0.03134
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|
213 6PY -0.00782 0.00000 0.00309 0.06224 0.00000
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|
214 6PZ 0.00028 0.00000 -0.00434 -0.01970 0.00000
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|
215 7PX 0.00000 -0.03831 0.00000 0.00000 -0.25917
|
|
216 7PY 0.09762 0.00000 0.02007 -0.51138 0.00000
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|
217 7PZ -0.04717 0.00000 0.02732 0.19695 0.00000
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|
218 8PX 0.00000 -1.69071 0.00000 0.00000 -0.26517
|
|
219 8PY -4.79008 0.00000 7.96528 -2.37236 0.00000
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|
220 8PZ 5.00845 0.00000 -3.56743 3.07092 0.00000
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|
221 9PX 0.00000 -0.55597 0.00000 0.00000 -0.16046
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222 9PY 3.05962 0.00000 2.70251 0.54094 0.00000
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|
223 9PZ -2.53812 0.00000 5.53555 2.16533 0.00000
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|
224 10D 0 0.00888 0.00000 0.00471 0.00697 0.00000
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225 10D+1 0.00000 0.00562 0.00000 0.00000 -0.00920
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226 10D-1 -0.02695 0.00000 0.00829 -0.00027 0.00000
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|
227 10D+2 -0.00809 0.00000 0.02840 -0.00398 0.00000
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|
228 10D-2 0.00000 0.02197 0.00000 0.00000 0.00179
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|
229 11D 0 -0.11268 0.00000 -0.13792 -0.04851 0.00000
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|
230 11D+1 0.00000 -0.01900 0.00000 0.00000 0.17617
|
|
231 11D-1 0.44646 0.00000 -0.23512 0.30414 0.00000
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|
232 11D+2 0.19405 0.00000 -0.45504 0.27681 0.00000
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|
233 11D-2 0.00000 -0.31938 0.00000 0.00000 -0.13515
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|
234 12D 0 -0.20779 0.00000 -0.49010 -1.12475 0.00000
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|
235 12D+1 0.00000 -0.28701 0.00000 0.00000 0.84666
|
|
236 12D-1 2.54851 0.00000 -0.08530 0.31461 0.00000
|
|
237 12D+2 0.83477 0.00000 -3.18076 0.24128 0.00000
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|
238 12D-2 0.00000 -0.97849 0.00000 0.00000 -0.04223
|
|
239 13F 0 -0.00281 0.00000 0.01696 -0.01276 0.00000
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|
240 13F+1 0.00000 -0.01728 0.00000 0.00000 -0.01231
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|
241 13F-1 -0.00986 0.00000 -0.00251 -0.01046 0.00000
|
|
242 13F+2 -0.02243 0.00000 0.02031 -0.02325 0.00000
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|
243 13F-2 0.00000 -0.00519 0.00000 0.00000 -0.01215
|
|
244 13F+3 0.00000 0.01407 0.00000 0.00000 0.01928
|
|
245 13F-3 0.01763 0.00000 -0.01813 0.00516 0.00000
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|
246 14F 0 -0.20512 0.00000 -0.06101 0.22820 0.00000
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|
247 14F+1 0.00000 0.61809 0.00000 0.00000 0.09666
|
|
248 14F-1 -0.12296 0.00000 -0.15057 -0.29971 0.00000
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|
249 14F+2 -0.26956 0.00000 -0.01943 -0.12178 0.00000
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|
250 14F-2 0.00000 0.38831 0.00000 0.00000 0.68765
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|
251 14F+3 0.00000 0.52057 0.00000 0.00000 -0.46592
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|
252 14F-3 -0.11564 0.00000 -0.31237 0.34680 0.00000
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|
253 5 H 1S -0.02482 0.00000 -0.01090 0.03652 0.00000
|
|
254 2S 0.55965 0.00000 0.17845 0.42393 0.00000
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|
255 3S -3.20148 0.00000 -1.24840 -8.48089 0.00000
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|
256 4S 30.65497 0.00000 28.58643 -3.45696 0.00000
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|
257 5S 1.78354 0.00000 -0.04385 0.03268 0.00000
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|
258 6PX 0.00000 -0.00578 0.00000 0.00000 -0.03134
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|
259 6PY 0.00782 0.00000 0.00309 -0.06224 0.00000
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|
260 6PZ -0.00028 0.00000 -0.00434 0.01970 0.00000
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|
261 7PX 0.00000 0.03831 0.00000 0.00000 0.25917
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|
262 7PY -0.09762 0.00000 0.02007 0.51138 0.00000
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|
263 7PZ 0.04717 0.00000 0.02732 -0.19695 0.00000
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|
264 8PX 0.00000 1.69071 0.00000 0.00000 0.26517
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|
265 8PY 4.79008 0.00000 7.96528 2.37236 0.00000
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|
266 8PZ -5.00845 0.00000 -3.56743 -3.07092 0.00000
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|
267 9PX 0.00000 0.55597 0.00000 0.00000 0.16046
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268 9PY -3.05962 0.00000 2.70251 -0.54094 0.00000
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|
269 9PZ 2.53812 0.00000 5.53555 -2.16533 0.00000
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|
270 10D 0 0.00888 0.00000 -0.00471 0.00697 0.00000
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271 10D+1 0.00000 0.00562 0.00000 0.00000 -0.00920
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|
272 10D-1 -0.02695 0.00000 -0.00829 -0.00027 0.00000
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|
273 10D+2 -0.00809 0.00000 -0.02840 -0.00398 0.00000
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|
274 10D-2 0.00000 0.02197 0.00000 0.00000 0.00179
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|
275 11D 0 -0.11268 0.00000 0.13792 -0.04851 0.00000
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276 11D+1 0.00000 -0.01900 0.00000 0.00000 0.17617
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|
277 11D-1 0.44646 0.00000 0.23512 0.30414 0.00000
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|
278 11D+2 0.19405 0.00000 0.45504 0.27681 0.00000
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|
279 11D-2 0.00000 -0.31938 0.00000 0.00000 -0.13515
|
|
280 12D 0 -0.20779 0.00000 0.49010 -1.12475 0.00000
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|
281 12D+1 0.00000 -0.28701 0.00000 0.00000 0.84666
|
|
282 12D-1 2.54851 0.00000 0.08530 0.31461 0.00000
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|
283 12D+2 0.83477 0.00000 3.18076 0.24128 0.00000
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|
284 12D-2 0.00000 -0.97849 0.00000 0.00000 -0.04223
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|
285 13F 0 0.00281 0.00000 0.01696 0.01276 0.00000
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|
286 13F+1 0.00000 0.01728 0.00000 0.00000 0.01231
|
|
287 13F-1 0.00986 0.00000 -0.00251 0.01046 0.00000
|
|
288 13F+2 0.02243 0.00000 0.02031 0.02325 0.00000
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|
289 13F-2 0.00000 0.00519 0.00000 0.00000 0.01215
|
|
290 13F+3 0.00000 -0.01407 0.00000 0.00000 -0.01928
|
|
291 13F-3 -0.01763 0.00000 -0.01813 -0.00516 0.00000
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|
292 14F 0 0.20512 0.00000 -0.06101 -0.22820 0.00000
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|
293 14F+1 0.00000 -0.61809 0.00000 0.00000 -0.09666
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|
294 14F-1 0.12296 0.00000 -0.15057 0.29971 0.00000
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|
295 14F+2 0.26956 0.00000 -0.01943 0.12178 0.00000
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|
296 14F-2 0.00000 -0.38831 0.00000 0.00000 -0.68765
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|
297 14F+3 0.00000 -0.52057 0.00000 0.00000 0.46592
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|
298 14F-3 0.11564 0.00000 -0.31237 -0.34680 0.00000
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|
299 6 H 1S 0.02482 0.00000 -0.01090 0.03652 0.00000
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300 2S -0.55965 0.00000 0.17845 0.42393 0.00000
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|
301 3S 3.20148 0.00000 -1.24840 -8.48089 0.00000
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|
302 4S -30.65497 0.00000 28.58643 -3.45696 0.00000
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|
303 5S -1.78354 0.00000 -0.04385 0.03268 0.00000
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|
304 6PX 0.00000 0.00578 0.00000 0.00000 -0.03134
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|
305 6PY 0.00782 0.00000 -0.00309 0.06224 0.00000
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|
306 6PZ 0.00028 0.00000 -0.00434 0.01970 0.00000
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|
307 7PX 0.00000 -0.03831 0.00000 0.00000 0.25917
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|
308 7PY -0.09762 0.00000 -0.02007 -0.51138 0.00000
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|
309 7PZ -0.04717 0.00000 0.02732 -0.19695 0.00000
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310 8PX 0.00000 -1.69071 0.00000 0.00000 0.26517
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311 8PY 4.79008 0.00000 -7.96528 -2.37236 0.00000
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|
312 8PZ 5.00845 0.00000 -3.56743 -3.07092 0.00000
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313 9PX 0.00000 -0.55597 0.00000 0.00000 0.16046
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|
314 9PY -3.05962 0.00000 -2.70251 0.54094 0.00000
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|
315 9PZ -2.53812 0.00000 5.53555 -2.16533 0.00000
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316 10D 0 -0.00888 0.00000 -0.00471 0.00697 0.00000
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317 10D+1 0.00000 -0.00562 0.00000 0.00000 -0.00920
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318 10D-1 -0.02695 0.00000 0.00829 0.00027 0.00000
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319 10D+2 0.00809 0.00000 -0.02840 -0.00398 0.00000
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320 10D-2 0.00000 0.02197 0.00000 0.00000 -0.00179
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|
321 11D 0 0.11268 0.00000 0.13792 -0.04851 0.00000
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|
322 11D+1 0.00000 0.01900 0.00000 0.00000 0.17617
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|
323 11D-1 0.44646 0.00000 -0.23512 -0.30414 0.00000
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324 11D+2 -0.19405 0.00000 0.45504 0.27681 0.00000
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325 11D-2 0.00000 -0.31938 0.00000 0.00000 0.13515
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326 12D 0 0.20779 0.00000 0.49010 -1.12475 0.00000
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327 12D+1 0.00000 0.28701 0.00000 0.00000 0.84666
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328 12D-1 2.54851 0.00000 -0.08530 -0.31461 0.00000
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|
329 12D+2 -0.83477 0.00000 3.18076 0.24128 0.00000
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|
330 12D-2 0.00000 -0.97849 0.00000 0.00000 0.04223
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|
331 13F 0 -0.00281 0.00000 0.01696 0.01276 0.00000
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|
332 13F+1 0.00000 -0.01728 0.00000 0.00000 0.01231
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|
333 13F-1 0.00986 0.00000 0.00251 -0.01046 0.00000
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334 13F+2 -0.02243 0.00000 0.02031 0.02325 0.00000
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335 13F-2 0.00000 0.00519 0.00000 0.00000 -0.01215
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336 13F+3 0.00000 0.01407 0.00000 0.00000 -0.01928
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337 13F-3 -0.01763 0.00000 0.01813 0.00516 0.00000
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|
338 14F 0 -0.20512 0.00000 -0.06101 -0.22820 0.00000
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339 14F+1 0.00000 0.61809 0.00000 0.00000 -0.09666
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340 14F-1 0.12296 0.00000 0.15057 -0.29971 0.00000
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|
341 14F+2 -0.26956 0.00000 -0.01943 0.12178 0.00000
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342 14F-2 0.00000 -0.38831 0.00000 0.00000 0.68765
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|
343 14F+3 0.00000 0.52057 0.00000 0.00000 0.46592
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|
344 14F-3 0.11564 0.00000 0.31237 0.34680 0.00000
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|
121 122 123 124 125
|
|
(B2U)--V (B3U)--V (B3G)--V (AU)--V (B1G)--V
|
|
Eigenvalues -- 1.81096 1.82590 1.83505 1.88157 1.88433
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|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
7 7PX 0.00000 -0.04769 0.00000 0.00000 0.00000
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|
8 7PY -0.04887 0.00000 0.00912 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 -0.45151 0.00000 0.00000 0.00000
|
|
11 8PY -0.11628 0.00000 0.43485 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 6.28999 0.00000 0.00000 0.00000
|
|
14 9PY 7.48975 0.00000 -18.49278 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.95333 0.00000 0.00000 0.00000
|
|
17 10PY -0.25336 0.00000 -29.40761 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.21160 0.00000 0.00000 0.00000
|
|
20 11PY -0.37101 0.00000 -2.11817 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 -0.02908 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00240 0.00000 -0.00420 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 -0.00282 0.05263
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.47574 0.00000 0.00000 0.00000
|
|
29 13D-1 -0.04625 0.00000 -0.22534 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 -0.01361 -0.13824
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.94876 0.00000 0.00000 0.00000
|
|
34 14D-1 2.28733 0.00000 -32.98653 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 1.59687 0.35476
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.19286 0.00000 0.00000 0.00000
|
|
39 15D-1 -0.12876 0.00000 4.25790 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 -1.38638 0.16631
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00911 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00591 0.00000 -0.00300 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 0.02322 -0.00605
|
|
47 16F+3 0.00000 -0.01715 0.00000 0.00000 0.00000
|
|
48 16F-3 0.01283 0.00000 0.00030 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 -0.07793 0.00000 0.00000 0.00000
|
|
51 17F-1 -0.35992 0.00000 -1.57915 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 -0.78279 -0.19690
|
|
54 17F+3 0.00000 -0.25148 0.00000 0.00000 0.00000
|
|
55 17F-3 -0.53535 0.00000 0.45656 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 -1.83861 0.00000 0.00000 0.00000
|
|
58 18F-1 -0.47241 0.00000 1.97998 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 -1.14880 2.01852
|
|
61 18F+3 0.00000 -0.24451 0.00000 0.00000 0.00000
|
|
62 18F-3 0.30066 0.00000 2.85366 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 -0.03024 0.00000 0.00000 0.00000
|
|
65 19G-1 -0.04922 0.00000 0.04513 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 -0.06327 -0.05013
|
|
68 19G+3 0.00000 -0.05560 0.00000 0.00000 0.00000
|
|
69 19G-3 -0.00165 0.00000 0.02333 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 -0.00405 0.03058
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.01343 0.00000 0.00000 0.00000
|
|
74 20G-1 0.05342 0.00000 0.57405 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 1.81198 0.35604
|
|
77 20G+3 0.00000 0.06415 0.00000 0.00000 0.00000
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157 20G+3 0.00000 -0.06415 0.00000 0.00000 0.00000
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158 20G-3 0.23762 0.00000 0.72468 0.00000 0.00000
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159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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160 20G-4 0.00000 0.00000 0.00000 -0.47718 0.16314
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161 3 H 1S 0.02543 0.00000 -0.05868 0.00000 0.00000
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162 2S -0.12271 0.00000 0.47058 0.00000 0.00000
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170 7PY 0.13180 0.00000 -0.60052 0.00000 0.00000
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171 7PZ 0.25656 0.00000 -0.38059 0.00000 0.00000
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174 8PZ 1.90612 0.00000 -3.18806 0.00000 0.00000
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192 12D-2 0.00000 0.99668 0.00000 0.65404 0.27657
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195 13F-1 -0.00257 0.00000 0.01361 0.00000 0.00000
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196 13F+2 -0.01109 0.00000 0.00069 0.00000 0.00000
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197 13F-2 0.00000 0.00243 0.00000 0.00299 0.00523
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199 13F-3 0.01512 0.00000 0.01406 0.00000 0.00000
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200 14F 0 -0.27482 0.00000 0.45036 0.00000 0.00000
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201 14F+1 0.00000 0.13102 0.00000 0.64628 0.52992
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202 14F-1 0.69430 0.00000 0.13584 0.00000 0.00000
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203 14F+2 0.00921 0.00000 0.04738 0.00000 0.00000
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204 14F-2 0.00000 -0.77581 0.00000 0.82109 0.44618
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205 14F+3 0.00000 0.26442 0.00000 0.61551 -0.12997
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206 14F-3 -0.21433 0.00000 -0.10590 0.00000 0.00000
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207 4 H 1S -0.02543 0.00000 0.05868 0.00000 0.00000
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208 2S 0.12271 0.00000 -0.47058 0.00000 0.00000
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209 3S 5.66899 0.00000 -43.67225 0.00000 0.00000
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210 4S -0.51611 0.00000 -11.99009 0.00000 0.00000
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211 5S -0.31867 0.00000 -1.28945 0.00000 0.00000
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212 6PX 0.00000 0.00139 0.00000 0.00464 0.03794
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213 6PY -0.00709 0.00000 0.04691 0.00000 0.00000
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214 6PZ 0.02831 0.00000 -0.02766 0.00000 0.00000
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215 7PX 0.00000 -0.00538 0.00000 -0.02740 -0.22541
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216 7PY 0.13180 0.00000 -0.60052 0.00000 0.00000
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217 7PZ -0.25656 0.00000 0.38059 0.00000 0.00000
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218 8PX 0.00000 -1.92252 0.00000 -0.08627 0.92752
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219 8PY 1.78025 0.00000 -11.08099 0.00000 0.00000
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220 8PZ -1.90612 0.00000 3.18806 0.00000 0.00000
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221 9PX 0.00000 -0.89103 0.00000 -1.09028 0.13650
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222 9PY 0.15698 0.00000 -2.87113 0.00000 0.00000
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223 9PZ -0.38221 0.00000 1.72678 0.00000 0.00000
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224 10D 0 -0.00266 0.00000 -0.02444 0.00000 0.00000
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225 10D+1 0.00000 -0.01238 0.00000 -0.02853 -0.02307
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226 10D-1 0.01204 0.00000 0.00030 0.00000 0.00000
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227 10D+2 -0.00256 0.00000 -0.00233 0.00000 0.00000
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228 10D-2 0.00000 0.00679 0.00000 -0.01366 0.00511
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229 11D 0 0.18062 0.00000 0.34471 0.00000 0.00000
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230 11D+1 0.00000 0.18552 0.00000 0.44730 0.27988
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231 11D-1 -0.22715 0.00000 0.17651 0.00000 0.00000
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232 11D+2 0.02213 0.00000 0.28609 0.00000 0.00000
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233 11D-2 0.00000 -0.17745 0.00000 0.15190 -0.11907
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234 12D 0 0.24625 0.00000 2.25681 0.00000 0.00000
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235 12D+1 0.00000 1.40711 0.00000 1.09842 1.11702
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236 12D-1 -0.81145 0.00000 0.24604 0.00000 0.00000
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237 12D+2 -0.04728 0.00000 0.47544 0.00000 0.00000
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238 12D-2 0.00000 -0.99668 0.00000 0.65404 0.27657
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239 13F 0 -0.02226 0.00000 0.00374 0.00000 0.00000
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240 13F+1 0.00000 -0.01634 0.00000 -0.01376 0.00789
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241 13F-1 -0.00257 0.00000 0.01361 0.00000 0.00000
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242 13F+2 0.01109 0.00000 -0.00069 0.00000 0.00000
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243 13F-2 0.00000 -0.00243 0.00000 0.00299 0.00523
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244 13F+3 0.00000 0.01913 0.00000 0.00531 0.00444
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245 13F-3 0.01512 0.00000 0.01406 0.00000 0.00000
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246 14F 0 0.27482 0.00000 -0.45036 0.00000 0.00000
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247 14F+1 0.00000 0.13102 0.00000 -0.64628 -0.52992
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248 14F-1 0.69430 0.00000 0.13584 0.00000 0.00000
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249 14F+2 -0.00921 0.00000 -0.04738 0.00000 0.00000
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250 14F-2 0.00000 0.77581 0.00000 0.82109 0.44618
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251 14F+3 0.00000 0.26442 0.00000 -0.61551 0.12997
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252 14F-3 -0.21433 0.00000 -0.10590 0.00000 0.00000
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253 5 H 1S 0.02543 0.00000 0.05868 0.00000 0.00000
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254 2S -0.12271 0.00000 -0.47058 0.00000 0.00000
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255 3S -5.66899 0.00000 -43.67225 0.00000 0.00000
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256 4S 0.51611 0.00000 -11.99009 0.00000 0.00000
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257 5S 0.31867 0.00000 -1.28945 0.00000 0.00000
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258 6PX 0.00000 0.00139 0.00000 0.00464 -0.03794
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259 6PY -0.00709 0.00000 -0.04691 0.00000 0.00000
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260 6PZ 0.02831 0.00000 0.02766 0.00000 0.00000
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261 7PX 0.00000 -0.00538 0.00000 -0.02740 0.22541
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262 7PY 0.13180 0.00000 0.60052 0.00000 0.00000
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263 7PZ -0.25656 0.00000 -0.38059 0.00000 0.00000
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264 8PX 0.00000 -1.92252 0.00000 -0.08627 -0.92752
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265 8PY 1.78025 0.00000 11.08099 0.00000 0.00000
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266 8PZ -1.90612 0.00000 -3.18806 0.00000 0.00000
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267 9PX 0.00000 -0.89103 0.00000 -1.09028 -0.13650
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268 9PY 0.15698 0.00000 2.87113 0.00000 0.00000
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269 9PZ -0.38221 0.00000 -1.72678 0.00000 0.00000
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270 10D 0 0.00266 0.00000 -0.02444 0.00000 0.00000
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271 10D+1 0.00000 0.01238 0.00000 0.02853 -0.02307
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272 10D-1 -0.01204 0.00000 0.00030 0.00000 0.00000
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273 10D+2 0.00256 0.00000 -0.00233 0.00000 0.00000
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274 10D-2 0.00000 -0.00679 0.00000 0.01366 0.00511
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275 11D 0 -0.18062 0.00000 0.34471 0.00000 0.00000
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276 11D+1 0.00000 -0.18552 0.00000 -0.44730 0.27988
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277 11D-1 0.22715 0.00000 0.17651 0.00000 0.00000
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278 11D+2 -0.02213 0.00000 0.28609 0.00000 0.00000
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279 11D-2 0.00000 0.17745 0.00000 -0.15190 -0.11907
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280 12D 0 -0.24625 0.00000 2.25681 0.00000 0.00000
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|
281 12D+1 0.00000 -1.40711 0.00000 -1.09842 1.11702
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282 12D-1 0.81145 0.00000 0.24604 0.00000 0.00000
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283 12D+2 0.04728 0.00000 0.47544 0.00000 0.00000
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284 12D-2 0.00000 0.99668 0.00000 -0.65404 0.27657
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285 13F 0 -0.02226 0.00000 -0.00374 0.00000 0.00000
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286 13F+1 0.00000 -0.01634 0.00000 -0.01376 -0.00789
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287 13F-1 -0.00257 0.00000 -0.01361 0.00000 0.00000
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288 13F+2 0.01109 0.00000 0.00069 0.00000 0.00000
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289 13F-2 0.00000 -0.00243 0.00000 0.00299 -0.00523
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|
290 13F+3 0.00000 0.01913 0.00000 0.00531 -0.00444
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|
291 13F-3 0.01512 0.00000 -0.01406 0.00000 0.00000
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|
292 14F 0 0.27482 0.00000 0.45036 0.00000 0.00000
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293 14F+1 0.00000 0.13102 0.00000 -0.64628 0.52992
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294 14F-1 0.69430 0.00000 -0.13584 0.00000 0.00000
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295 14F+2 -0.00921 0.00000 0.04738 0.00000 0.00000
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296 14F-2 0.00000 0.77581 0.00000 0.82109 -0.44618
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297 14F+3 0.00000 0.26442 0.00000 -0.61551 -0.12997
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298 14F-3 -0.21433 0.00000 0.10590 0.00000 0.00000
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299 6 H 1S -0.02543 0.00000 -0.05868 0.00000 0.00000
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300 2S 0.12271 0.00000 0.47058 0.00000 0.00000
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301 3S 5.66899 0.00000 43.67225 0.00000 0.00000
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302 4S -0.51611 0.00000 11.99009 0.00000 0.00000
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303 5S -0.31867 0.00000 1.28945 0.00000 0.00000
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|
304 6PX 0.00000 0.00139 0.00000 -0.00464 0.03794
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305 6PY -0.00709 0.00000 -0.04691 0.00000 0.00000
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306 6PZ -0.02831 0.00000 -0.02766 0.00000 0.00000
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307 7PX 0.00000 -0.00538 0.00000 0.02740 -0.22541
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308 7PY 0.13180 0.00000 0.60052 0.00000 0.00000
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309 7PZ 0.25656 0.00000 0.38059 0.00000 0.00000
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310 8PX 0.00000 -1.92252 0.00000 0.08627 0.92752
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311 8PY 1.78025 0.00000 11.08099 0.00000 0.00000
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312 8PZ 1.90612 0.00000 3.18806 0.00000 0.00000
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|
313 9PX 0.00000 -0.89103 0.00000 1.09028 0.13650
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|
314 9PY 0.15698 0.00000 2.87113 0.00000 0.00000
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315 9PZ 0.38221 0.00000 1.72678 0.00000 0.00000
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316 10D 0 -0.00266 0.00000 0.02444 0.00000 0.00000
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317 10D+1 0.00000 0.01238 0.00000 -0.02853 0.02307
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318 10D-1 -0.01204 0.00000 0.00030 0.00000 0.00000
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319 10D+2 -0.00256 0.00000 0.00233 0.00000 0.00000
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320 10D-2 0.00000 0.00679 0.00000 0.01366 0.00511
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321 11D 0 0.18062 0.00000 -0.34471 0.00000 0.00000
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|
322 11D+1 0.00000 -0.18552 0.00000 0.44730 -0.27988
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|
323 11D-1 0.22715 0.00000 0.17651 0.00000 0.00000
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324 11D+2 0.02213 0.00000 -0.28609 0.00000 0.00000
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325 11D-2 0.00000 -0.17745 0.00000 -0.15190 -0.11907
|
|
326 12D 0 0.24625 0.00000 -2.25681 0.00000 0.00000
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|
327 12D+1 0.00000 -1.40711 0.00000 1.09842 -1.11702
|
|
328 12D-1 0.81145 0.00000 0.24604 0.00000 0.00000
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|
329 12D+2 -0.04728 0.00000 -0.47544 0.00000 0.00000
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|
330 12D-2 0.00000 -0.99668 0.00000 -0.65404 0.27657
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|
331 13F 0 0.02226 0.00000 0.00374 0.00000 0.00000
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|
332 13F+1 0.00000 -0.01634 0.00000 0.01376 0.00789
|
|
333 13F-1 -0.00257 0.00000 -0.01361 0.00000 0.00000
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|
334 13F+2 -0.01109 0.00000 -0.00069 0.00000 0.00000
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335 13F-2 0.00000 0.00243 0.00000 0.00299 -0.00523
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|
336 13F+3 0.00000 0.01913 0.00000 -0.00531 0.00444
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|
337 13F-3 0.01512 0.00000 -0.01406 0.00000 0.00000
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|
338 14F 0 -0.27482 0.00000 -0.45036 0.00000 0.00000
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|
339 14F+1 0.00000 0.13102 0.00000 0.64628 -0.52992
|
|
340 14F-1 0.69430 0.00000 -0.13584 0.00000 0.00000
|
|
341 14F+2 0.00921 0.00000 -0.04738 0.00000 0.00000
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|
342 14F-2 0.00000 -0.77581 0.00000 0.82109 -0.44618
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|
343 14F+3 0.00000 0.26442 0.00000 0.61551 0.12997
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|
344 14F-3 -0.21433 0.00000 0.10590 0.00000 0.00000
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|
126 127 128 129 130
|
|
(B1U)--V (B2U)--V (B1G)--V (B3G)--V (AU)--V
|
|
Eigenvalues -- 1.94607 1.95834 1.96380 1.98242 1.99154
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272 10D-1 -0.00134 -0.01033 0.00000 -0.00129 0.00000
|
|
273 10D+2 -0.00237 -0.01325 0.00000 0.01338 0.00000
|
|
274 10D-2 0.00000 0.00000 0.00548 0.00000 -0.00799
|
|
275 11D 0 -0.49393 -0.05698 0.00000 0.03697 0.00000
|
|
276 11D+1 0.00000 0.00000 -0.11037 0.00000 0.04614
|
|
277 11D-1 -0.04906 -0.25650 0.00000 0.03530 0.00000
|
|
278 11D+2 -0.14238 -0.16762 0.00000 -0.09540 0.00000
|
|
279 11D-2 0.00000 0.00000 -0.20723 0.00000 0.17491
|
|
280 12D 0 -2.90886 0.63167 0.00000 -1.80005 0.00000
|
|
281 12D+1 0.00000 0.00000 -0.60635 0.00000 0.29316
|
|
282 12D-1 -0.52847 0.22867 0.00000 0.84552 0.00000
|
|
283 12D+2 -0.77029 -0.52870 0.00000 -0.37552 0.00000
|
|
284 12D-2 0.00000 0.00000 -0.65224 0.00000 1.13192
|
|
285 13F 0 -0.00131 -0.02730 0.00000 0.01082 0.00000
|
|
286 13F+1 0.00000 0.00000 -0.01995 0.00000 -0.01721
|
|
287 13F-1 0.01497 -0.01462 0.00000 -0.01064 0.00000
|
|
288 13F+2 -0.00637 -0.01625 0.00000 -0.01188 0.00000
|
|
289 13F-2 0.00000 0.00000 -0.03149 0.00000 -0.00063
|
|
290 13F+3 0.00000 0.00000 0.00431 0.00000 0.01451
|
|
291 13F-3 0.00534 0.01750 0.00000 0.00353 0.00000
|
|
292 14F 0 -0.85675 0.39042 0.00000 0.01826 0.00000
|
|
293 14F+1 0.00000 0.00000 -0.25965 0.00000 0.69373
|
|
294 14F-1 0.48193 0.12041 0.00000 -0.26839 0.00000
|
|
295 14F+2 -0.15528 -0.24182 0.00000 0.23671 0.00000
|
|
296 14F-2 0.00000 0.00000 0.48248 0.00000 0.61581
|
|
297 14F+3 0.00000 0.00000 -0.81284 0.00000 0.59538
|
|
298 14F-3 -0.17184 0.18947 0.00000 -0.03946 0.00000
|
|
299 6 H 1S -0.02558 0.03671 0.00000 -0.03433 0.00000
|
|
300 2S 0.24127 0.33688 0.00000 0.15885 0.00000
|
|
301 3S 2.15757 -10.35170 0.00000 -37.46077 0.00000
|
|
302 4S -13.07139 -14.88873 0.00000 -18.78409 0.00000
|
|
303 5S 0.42563 0.23083 0.00000 2.46093 0.00000
|
|
304 6PX 0.00000 0.00000 0.01079 0.00000 0.00817
|
|
305 6PY -0.02676 0.04677 0.00000 -0.01852 0.00000
|
|
306 6PZ 0.00306 0.03107 0.00000 -0.01265 0.00000
|
|
307 7PX 0.00000 0.00000 -0.08033 0.00000 -0.08882
|
|
308 7PY 0.37175 -0.51533 0.00000 0.29416 0.00000
|
|
309 7PZ 0.02117 -0.33357 0.00000 0.13767 0.00000
|
|
310 8PX 0.00000 0.00000 0.80085 0.00000 0.17439
|
|
311 8PY 2.80078 -2.92661 0.00000 -8.53517 0.00000
|
|
312 8PZ -2.88809 -0.09548 0.00000 -1.92773 0.00000
|
|
313 9PX 0.00000 0.00000 0.81135 0.00000 0.96711
|
|
314 9PY 2.48167 -3.06090 0.00000 -2.91516 0.00000
|
|
315 9PZ -4.88511 -1.00040 0.00000 1.30894 0.00000
|
|
316 10D 0 0.02858 -0.00427 0.00000 -0.01051 0.00000
|
|
317 10D+1 0.00000 0.00000 -0.01098 0.00000 0.00752
|
|
318 10D-1 0.00134 -0.01033 0.00000 -0.00129 0.00000
|
|
319 10D+2 -0.00237 0.01325 0.00000 -0.01338 0.00000
|
|
320 10D-2 0.00000 0.00000 0.00548 0.00000 -0.00799
|
|
321 11D 0 -0.49393 0.05698 0.00000 -0.03697 0.00000
|
|
322 11D+1 0.00000 0.00000 0.11037 0.00000 -0.04614
|
|
323 11D-1 0.04906 -0.25650 0.00000 0.03530 0.00000
|
|
324 11D+2 -0.14238 0.16762 0.00000 0.09540 0.00000
|
|
325 11D-2 0.00000 0.00000 -0.20723 0.00000 0.17491
|
|
326 12D 0 -2.90886 -0.63167 0.00000 1.80005 0.00000
|
|
327 12D+1 0.00000 0.00000 0.60635 0.00000 -0.29316
|
|
328 12D-1 0.52847 0.22867 0.00000 0.84552 0.00000
|
|
329 12D+2 -0.77029 0.52870 0.00000 0.37552 0.00000
|
|
330 12D-2 0.00000 0.00000 -0.65224 0.00000 1.13192
|
|
331 13F 0 -0.00131 0.02730 0.00000 -0.01082 0.00000
|
|
332 13F+1 0.00000 0.00000 0.01995 0.00000 0.01721
|
|
333 13F-1 -0.01497 -0.01462 0.00000 -0.01064 0.00000
|
|
334 13F+2 -0.00637 0.01625 0.00000 0.01188 0.00000
|
|
335 13F-2 0.00000 0.00000 -0.03149 0.00000 -0.00063
|
|
336 13F+3 0.00000 0.00000 -0.00431 0.00000 -0.01451
|
|
337 13F-3 -0.00534 0.01750 0.00000 0.00353 0.00000
|
|
338 14F 0 -0.85675 -0.39042 0.00000 -0.01826 0.00000
|
|
339 14F+1 0.00000 0.00000 0.25965 0.00000 -0.69373
|
|
340 14F-1 -0.48193 0.12041 0.00000 -0.26839 0.00000
|
|
341 14F+2 -0.15528 0.24182 0.00000 -0.23671 0.00000
|
|
342 14F-2 0.00000 0.00000 0.48248 0.00000 0.61581
|
|
343 14F+3 0.00000 0.00000 0.81284 0.00000 -0.59538
|
|
344 14F-3 0.17184 0.18947 0.00000 -0.03946 0.00000
|
|
131 132 133 134 135
|
|
(B3U)--V (AG)--V (B2G)--V (B1U)--V (B3G)--V
|
|
Eigenvalues -- 2.00017 2.01284 2.05258 2.07202 2.07572
|
|
1 1 C 1S 0.00000 -0.02221 0.00000 0.00642 0.00000
|
|
2 2S 0.00000 0.01581 0.00000 0.01465 0.00000
|
|
3 3S 0.00000 -0.71174 0.00000 0.17718 0.00000
|
|
4 4S 0.00000 -8.17016 0.00000 -5.96830 0.00000
|
|
5 5S 0.00000 17.32843 0.00000 28.97452 0.00000
|
|
6 6S 0.00000 3.56967 0.00000 11.52174 0.00000
|
|
7 7PX 0.00246 0.00000 0.00416 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.03980
|
|
9 7PZ 0.00000 0.02333 0.00000 0.00479 0.00000
|
|
10 8PX 0.03334 0.00000 0.06277 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.20411
|
|
12 8PZ 0.00000 -0.57235 0.00000 -0.54568 0.00000
|
|
13 9PX 0.21487 0.00000 -2.70259 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 -8.22354
|
|
15 9PZ 0.00000 0.86129 0.00000 12.50054 0.00000
|
|
16 10PX 0.32601 0.00000 -2.26496 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 -0.97555
|
|
18 10PZ 0.00000 4.97995 0.00000 2.00861 0.00000
|
|
19 11PX 0.00985 0.00000 -0.72402 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 -2.77335
|
|
21 11PZ 0.00000 0.38189 0.00000 -1.72889 0.00000
|
|
22 12D 0 0.00000 0.02983 0.00000 0.01082 0.00000
|
|
23 12D+1 0.01314 0.00000 0.03905 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.02019
|
|
25 12D+2 0.00000 0.02694 0.00000 0.01744 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.04643 0.00000 -0.03553 0.00000
|
|
28 13D+1 -0.28436 0.00000 -0.36407 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 -0.20680
|
|
30 13D+2 0.00000 -0.05435 0.00000 -0.24290 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.70436 0.00000 -4.06834 0.00000
|
|
33 14D+1 3.04653 0.00000 6.02020 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 -21.12576
|
|
35 14D+2 0.00000 -1.19276 0.00000 -3.65845 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 -2.07635 0.00000 2.09511 0.00000
|
|
38 15D+1 0.87637 0.00000 1.53306 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 6.74898
|
|
40 15D+2 0.00000 -2.17786 0.00000 -0.06434 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 -0.02894 0.00000 0.02496 0.00000
|
|
43 16F+1 -0.03393 0.00000 -0.03389 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 -0.02023
|
|
45 16F+2 0.00000 -0.00402 0.00000 -0.00024 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 -0.01783 0.00000 -0.02516 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 -0.00653
|
|
49 17F 0 0.00000 0.02969 0.00000 -0.23455 0.00000
|
|
50 17F+1 0.47107 0.00000 0.93690 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 1.77749
|
|
52 17F+2 0.00000 -0.47629 0.00000 -1.05675 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.37648 0.00000 0.56978 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.89529
|
|
56 18F 0 0.00000 0.31806 0.00000 3.17595 0.00000
|
|
57 18F+1 0.12756 0.00000 -0.72269 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 1.11070
|
|
59 18F+2 0.00000 0.57858 0.00000 -1.27436 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.78742 0.00000 -1.66903 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 1.72634
|
|
63 19G 0 0.00000 -0.04865 0.00000 -0.11092 0.00000
|
|
64 19G+1 -0.02790 0.00000 -0.06568 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.08394
|
|
66 19G+2 0.00000 -0.02115 0.00000 -0.04286 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.03191 0.00000 0.09192 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 -0.01185
|
|
70 19G+4 0.00000 0.02221 0.00000 0.00699 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 -0.01568 0.00000 1.28290 0.00000
|
|
73 20G+1 0.45976 0.00000 -0.00329 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 -0.33665
|
|
75 20G+2 0.00000 -0.14312 0.00000 1.11610 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 -0.08809 0.00000 -0.88325 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.62534
|
|
79 20G+4 0.00000 0.00179 0.00000 0.28976 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 2 C 1S 0.00000 -0.02221 0.00000 -0.00642 0.00000
|
|
82 2S 0.00000 0.01581 0.00000 -0.01465 0.00000
|
|
83 3S 0.00000 -0.71174 0.00000 -0.17718 0.00000
|
|
84 4S 0.00000 -8.17016 0.00000 5.96830 0.00000
|
|
85 5S 0.00000 17.32843 0.00000 -28.97452 0.00000
|
|
86 6S 0.00000 3.56967 0.00000 -11.52174 0.00000
|
|
87 7PX 0.00246 0.00000 -0.00416 0.00000 0.00000
|
|
88 7PY 0.00000 0.00000 0.00000 0.00000 -0.03980
|
|
89 7PZ 0.00000 -0.02333 0.00000 0.00479 0.00000
|
|
90 8PX 0.03334 0.00000 -0.06277 0.00000 0.00000
|
|
91 8PY 0.00000 0.00000 0.00000 0.00000 -0.20411
|
|
92 8PZ 0.00000 0.57235 0.00000 -0.54568 0.00000
|
|
93 9PX 0.21487 0.00000 2.70259 0.00000 0.00000
|
|
94 9PY 0.00000 0.00000 0.00000 0.00000 8.22354
|
|
95 9PZ 0.00000 -0.86129 0.00000 12.50054 0.00000
|
|
96 10PX 0.32601 0.00000 2.26496 0.00000 0.00000
|
|
97 10PY 0.00000 0.00000 0.00000 0.00000 0.97555
|
|
98 10PZ 0.00000 -4.97995 0.00000 2.00861 0.00000
|
|
99 11PX 0.00985 0.00000 0.72402 0.00000 0.00000
|
|
100 11PY 0.00000 0.00000 0.00000 0.00000 2.77335
|
|
101 11PZ 0.00000 -0.38189 0.00000 -1.72889 0.00000
|
|
102 12D 0 0.00000 0.02983 0.00000 -0.01082 0.00000
|
|
103 12D+1 -0.01314 0.00000 0.03905 0.00000 0.00000
|
|
104 12D-1 0.00000 0.00000 0.00000 0.00000 0.02019
|
|
105 12D+2 0.00000 0.02694 0.00000 -0.01744 0.00000
|
|
106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 13D 0 0.00000 0.04643 0.00000 0.03553 0.00000
|
|
108 13D+1 0.28436 0.00000 -0.36407 0.00000 0.00000
|
|
109 13D-1 0.00000 0.00000 0.00000 0.00000 -0.20680
|
|
110 13D+2 0.00000 -0.05435 0.00000 0.24290 0.00000
|
|
111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 14D 0 0.00000 0.70436 0.00000 4.06834 0.00000
|
|
113 14D+1 -3.04653 0.00000 6.02020 0.00000 0.00000
|
|
114 14D-1 0.00000 0.00000 0.00000 0.00000 -21.12576
|
|
115 14D+2 0.00000 -1.19276 0.00000 3.65845 0.00000
|
|
116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 15D 0 0.00000 -2.07635 0.00000 -2.09511 0.00000
|
|
118 15D+1 -0.87637 0.00000 1.53306 0.00000 0.00000
|
|
119 15D-1 0.00000 0.00000 0.00000 0.00000 6.74898
|
|
120 15D+2 0.00000 -2.17786 0.00000 0.06434 0.00000
|
|
121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 16F 0 0.00000 0.02894 0.00000 0.02496 0.00000
|
|
123 16F+1 -0.03393 0.00000 0.03389 0.00000 0.00000
|
|
124 16F-1 0.00000 0.00000 0.00000 0.00000 0.02023
|
|
125 16F+2 0.00000 0.00402 0.00000 -0.00024 0.00000
|
|
126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 16F+3 -0.01783 0.00000 0.02516 0.00000 0.00000
|
|
128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00653
|
|
129 17F 0 0.00000 -0.02969 0.00000 -0.23455 0.00000
|
|
130 17F+1 0.47107 0.00000 -0.93690 0.00000 0.00000
|
|
131 17F-1 0.00000 0.00000 0.00000 0.00000 -1.77749
|
|
132 17F+2 0.00000 0.47629 0.00000 -1.05675 0.00000
|
|
133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 17F+3 0.37648 0.00000 -0.56978 0.00000 0.00000
|
|
135 17F-3 0.00000 0.00000 0.00000 0.00000 -0.89529
|
|
136 18F 0 0.00000 -0.31806 0.00000 3.17595 0.00000
|
|
137 18F+1 0.12756 0.00000 0.72269 0.00000 0.00000
|
|
138 18F-1 0.00000 0.00000 0.00000 0.00000 -1.11070
|
|
139 18F+2 0.00000 -0.57858 0.00000 -1.27436 0.00000
|
|
140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 18F+3 0.78742 0.00000 1.66903 0.00000 0.00000
|
|
142 18F-3 0.00000 0.00000 0.00000 0.00000 -1.72634
|
|
143 19G 0 0.00000 -0.04865 0.00000 0.11092 0.00000
|
|
144 19G+1 0.02790 0.00000 -0.06568 0.00000 0.00000
|
|
145 19G-1 0.00000 0.00000 0.00000 0.00000 0.08394
|
|
146 19G+2 0.00000 -0.02115 0.00000 0.04286 0.00000
|
|
147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 19G+3 -0.03191 0.00000 0.09192 0.00000 0.00000
|
|
149 19G-3 0.00000 0.00000 0.00000 0.00000 -0.01185
|
|
150 19G+4 0.00000 0.02221 0.00000 -0.00699 0.00000
|
|
151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 20G 0 0.00000 -0.01568 0.00000 -1.28290 0.00000
|
|
153 20G+1 -0.45976 0.00000 -0.00329 0.00000 0.00000
|
|
154 20G-1 0.00000 0.00000 0.00000 0.00000 -0.33665
|
|
155 20G+2 0.00000 -0.14312 0.00000 -1.11610 0.00000
|
|
156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 20G+3 0.08809 0.00000 -0.88325 0.00000 0.00000
|
|
158 20G-3 0.00000 0.00000 0.00000 0.00000 0.62534
|
|
159 20G+4 0.00000 0.00179 0.00000 -0.28976 0.00000
|
|
160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 3 H 1S 0.00000 0.02592 0.00000 0.01378 -0.02496
|
|
162 2S 0.00000 -0.27004 0.00000 0.46163 0.23639
|
|
163 3S 0.00000 -1.97318 0.00000 -11.10408 23.21403
|
|
164 4S 0.00000 -7.07703 0.00000 -6.21167 -15.10760
|
|
165 5S 0.00000 -0.30633 0.00000 0.37629 1.48955
|
|
166 6PX -0.00145 0.00000 0.00092 0.00000 0.00000
|
|
167 6PY 0.00000 -0.00659 0.00000 -0.00833 0.00451
|
|
168 6PZ 0.00000 -0.00522 0.00000 -0.04232 0.02967
|
|
169 7PX 0.01969 0.00000 -0.08748 0.00000 0.00000
|
|
170 7PY 0.00000 0.24014 0.00000 0.12010 -0.16165
|
|
171 7PZ 0.00000 0.12690 0.00000 0.56689 -0.31592
|
|
172 8PX 0.02875 0.00000 -1.87416 0.00000 0.00000
|
|
173 8PY 0.00000 -0.69705 0.00000 2.33271 -4.36759
|
|
174 8PZ 0.00000 -0.81470 0.00000 2.66853 -3.45076
|
|
175 9PX -0.15996 0.00000 -0.31045 0.00000 0.00000
|
|
176 9PY 0.00000 -1.38804 0.00000 1.32711 2.63632
|
|
177 9PZ 0.00000 1.10363 0.00000 -0.74161 -1.20121
|
|
178 10D 0 0.00000 0.01092 0.00000 -0.00324 -0.01844
|
|
179 10D+1 0.00642 0.00000 0.00265 0.00000 0.00000
|
|
180 10D-1 0.00000 -0.02380 0.00000 -0.02405 -0.00880
|
|
181 10D+2 0.00000 0.01863 0.00000 0.00140 -0.01101
|
|
182 10D-2 -0.00614 0.00000 -0.00087 0.00000 0.00000
|
|
183 11D 0 0.00000 -0.01807 0.00000 -0.10374 0.46390
|
|
184 11D+1 -0.11479 0.00000 -0.09020 0.00000 0.00000
|
|
185 11D-1 0.00000 0.13795 0.00000 -0.03353 0.35719
|
|
186 11D+2 0.00000 -0.04801 0.00000 0.14042 0.14648
|
|
187 11D-2 0.00232 0.00000 0.01553 0.00000 0.00000
|
|
188 12D 0 0.00000 -0.55336 0.00000 -0.97237 1.13644
|
|
189 12D+1 -1.35612 0.00000 -1.04670 0.00000 0.00000
|
|
190 12D-1 0.00000 1.54465 0.00000 1.44501 0.87910
|
|
191 12D+2 0.00000 -1.23181 0.00000 0.48486 0.21125
|
|
192 12D-2 0.67196 0.00000 0.14885 0.00000 0.00000
|
|
193 13F 0 0.00000 -0.01358 0.00000 -0.00309 -0.00164
|
|
194 13F+1 -0.02913 0.00000 -0.01249 0.00000 0.00000
|
|
195 13F-1 0.00000 -0.00737 0.00000 -0.00943 -0.02094
|
|
196 13F+2 0.00000 -0.00725 0.00000 -0.02006 0.01122
|
|
197 13F-2 0.00470 0.00000 0.01688 0.00000 0.00000
|
|
198 13F+3 -0.00802 0.00000 -0.00952 0.00000 0.00000
|
|
199 13F-3 0.00000 -0.01698 0.00000 -0.00211 -0.01208
|
|
200 14F 0 0.00000 0.60121 0.00000 0.22669 -0.33593
|
|
201 14F+1 0.89909 0.00000 1.01614 0.00000 0.00000
|
|
202 14F-1 0.00000 -0.02949 0.00000 -0.33907 -1.26385
|
|
203 14F+2 0.00000 0.59228 0.00000 1.02210 -0.03405
|
|
204 14F-2 0.55676 0.00000 0.55596 0.00000 0.00000
|
|
205 14F+3 0.33274 0.00000 0.00715 0.00000 0.00000
|
|
206 14F-3 0.00000 0.54129 0.00000 -0.45456 -0.06241
|
|
207 4 H 1S 0.00000 0.02592 0.00000 0.01378 0.02496
|
|
208 2S 0.00000 -0.27004 0.00000 0.46163 -0.23639
|
|
209 3S 0.00000 -1.97318 0.00000 -11.10408 -23.21403
|
|
210 4S 0.00000 -7.07703 0.00000 -6.21167 15.10760
|
|
211 5S 0.00000 -0.30633 0.00000 0.37629 -1.48955
|
|
212 6PX -0.00145 0.00000 0.00092 0.00000 0.00000
|
|
213 6PY 0.00000 0.00659 0.00000 0.00833 0.00451
|
|
214 6PZ 0.00000 -0.00522 0.00000 -0.04232 -0.02967
|
|
215 7PX 0.01969 0.00000 -0.08748 0.00000 0.00000
|
|
216 7PY 0.00000 -0.24014 0.00000 -0.12010 -0.16165
|
|
217 7PZ 0.00000 0.12690 0.00000 0.56689 0.31592
|
|
218 8PX 0.02875 0.00000 -1.87416 0.00000 0.00000
|
|
219 8PY 0.00000 0.69705 0.00000 -2.33271 -4.36759
|
|
220 8PZ 0.00000 -0.81470 0.00000 2.66853 3.45076
|
|
221 9PX -0.15996 0.00000 -0.31045 0.00000 0.00000
|
|
222 9PY 0.00000 1.38804 0.00000 -1.32711 2.63632
|
|
223 9PZ 0.00000 1.10363 0.00000 -0.74161 1.20121
|
|
224 10D 0 0.00000 0.01092 0.00000 -0.00324 0.01844
|
|
225 10D+1 0.00642 0.00000 0.00265 0.00000 0.00000
|
|
226 10D-1 0.00000 0.02380 0.00000 0.02405 -0.00880
|
|
227 10D+2 0.00000 0.01863 0.00000 0.00140 0.01101
|
|
228 10D-2 0.00614 0.00000 0.00087 0.00000 0.00000
|
|
229 11D 0 0.00000 -0.01807 0.00000 -0.10374 -0.46390
|
|
230 11D+1 -0.11479 0.00000 -0.09020 0.00000 0.00000
|
|
231 11D-1 0.00000 -0.13795 0.00000 0.03353 0.35719
|
|
232 11D+2 0.00000 -0.04801 0.00000 0.14042 -0.14648
|
|
233 11D-2 -0.00232 0.00000 -0.01553 0.00000 0.00000
|
|
234 12D 0 0.00000 -0.55336 0.00000 -0.97237 -1.13644
|
|
235 12D+1 -1.35612 0.00000 -1.04670 0.00000 0.00000
|
|
236 12D-1 0.00000 -1.54465 0.00000 -1.44501 0.87910
|
|
237 12D+2 0.00000 -1.23181 0.00000 0.48486 -0.21125
|
|
238 12D-2 -0.67196 0.00000 -0.14885 0.00000 0.00000
|
|
239 13F 0 0.00000 -0.01358 0.00000 -0.00309 0.00164
|
|
240 13F+1 -0.02913 0.00000 -0.01249 0.00000 0.00000
|
|
241 13F-1 0.00000 0.00737 0.00000 0.00943 -0.02094
|
|
242 13F+2 0.00000 -0.00725 0.00000 -0.02006 -0.01122
|
|
243 13F-2 -0.00470 0.00000 -0.01688 0.00000 0.00000
|
|
244 13F+3 -0.00802 0.00000 -0.00952 0.00000 0.00000
|
|
245 13F-3 0.00000 0.01698 0.00000 0.00211 -0.01208
|
|
246 14F 0 0.00000 0.60121 0.00000 0.22669 0.33593
|
|
247 14F+1 0.89909 0.00000 1.01614 0.00000 0.00000
|
|
248 14F-1 0.00000 0.02949 0.00000 0.33907 -1.26385
|
|
249 14F+2 0.00000 0.59228 0.00000 1.02210 0.03405
|
|
250 14F-2 -0.55676 0.00000 -0.55596 0.00000 0.00000
|
|
251 14F+3 0.33274 0.00000 0.00715 0.00000 0.00000
|
|
252 14F-3 0.00000 -0.54129 0.00000 0.45456 -0.06241
|
|
253 5 H 1S 0.00000 0.02592 0.00000 -0.01378 0.02496
|
|
254 2S 0.00000 -0.27004 0.00000 -0.46163 -0.23639
|
|
255 3S 0.00000 -1.97318 0.00000 11.10408 -23.21403
|
|
256 4S 0.00000 -7.07703 0.00000 6.21167 15.10760
|
|
257 5S 0.00000 -0.30633 0.00000 -0.37629 -1.48955
|
|
258 6PX -0.00145 0.00000 -0.00092 0.00000 0.00000
|
|
259 6PY 0.00000 -0.00659 0.00000 0.00833 -0.00451
|
|
260 6PZ 0.00000 0.00522 0.00000 -0.04232 0.02967
|
|
261 7PX 0.01969 0.00000 0.08748 0.00000 0.00000
|
|
262 7PY 0.00000 0.24014 0.00000 -0.12010 0.16165
|
|
263 7PZ 0.00000 -0.12690 0.00000 0.56689 -0.31592
|
|
264 8PX 0.02875 0.00000 1.87416 0.00000 0.00000
|
|
265 8PY 0.00000 -0.69705 0.00000 -2.33271 4.36759
|
|
266 8PZ 0.00000 0.81470 0.00000 2.66853 -3.45076
|
|
267 9PX -0.15996 0.00000 0.31045 0.00000 0.00000
|
|
268 9PY 0.00000 -1.38804 0.00000 -1.32711 -2.63632
|
|
269 9PZ 0.00000 -1.10363 0.00000 -0.74161 -1.20121
|
|
270 10D 0 0.00000 0.01092 0.00000 0.00324 0.01844
|
|
271 10D+1 -0.00642 0.00000 0.00265 0.00000 0.00000
|
|
272 10D-1 0.00000 0.02380 0.00000 -0.02405 -0.00880
|
|
273 10D+2 0.00000 0.01863 0.00000 -0.00140 0.01101
|
|
274 10D-2 -0.00614 0.00000 0.00087 0.00000 0.00000
|
|
275 11D 0 0.00000 -0.01807 0.00000 0.10374 -0.46390
|
|
276 11D+1 0.11479 0.00000 -0.09020 0.00000 0.00000
|
|
277 11D-1 0.00000 -0.13795 0.00000 -0.03353 0.35719
|
|
278 11D+2 0.00000 -0.04801 0.00000 -0.14042 -0.14648
|
|
279 11D-2 0.00232 0.00000 -0.01553 0.00000 0.00000
|
|
280 12D 0 0.00000 -0.55336 0.00000 0.97237 -1.13644
|
|
281 12D+1 1.35612 0.00000 -1.04670 0.00000 0.00000
|
|
282 12D-1 0.00000 -1.54465 0.00000 1.44501 0.87910
|
|
283 12D+2 0.00000 -1.23181 0.00000 -0.48486 -0.21125
|
|
284 12D-2 0.67196 0.00000 -0.14885 0.00000 0.00000
|
|
285 13F 0 0.00000 0.01358 0.00000 -0.00309 -0.00164
|
|
286 13F+1 -0.02913 0.00000 0.01249 0.00000 0.00000
|
|
287 13F-1 0.00000 -0.00737 0.00000 0.00943 0.02094
|
|
288 13F+2 0.00000 0.00725 0.00000 -0.02006 0.01122
|
|
289 13F-2 -0.00470 0.00000 0.01688 0.00000 0.00000
|
|
290 13F+3 -0.00802 0.00000 0.00952 0.00000 0.00000
|
|
291 13F-3 0.00000 -0.01698 0.00000 0.00211 0.01208
|
|
292 14F 0 0.00000 -0.60121 0.00000 0.22669 -0.33593
|
|
293 14F+1 0.89909 0.00000 -1.01614 0.00000 0.00000
|
|
294 14F-1 0.00000 -0.02949 0.00000 0.33907 1.26385
|
|
295 14F+2 0.00000 -0.59228 0.00000 1.02210 -0.03405
|
|
296 14F-2 -0.55676 0.00000 0.55596 0.00000 0.00000
|
|
297 14F+3 0.33274 0.00000 -0.00715 0.00000 0.00000
|
|
298 14F-3 0.00000 0.54129 0.00000 0.45456 0.06241
|
|
299 6 H 1S 0.00000 0.02592 0.00000 -0.01378 -0.02496
|
|
300 2S 0.00000 -0.27004 0.00000 -0.46163 0.23639
|
|
301 3S 0.00000 -1.97318 0.00000 11.10408 23.21403
|
|
302 4S 0.00000 -7.07703 0.00000 6.21167 -15.10760
|
|
303 5S 0.00000 -0.30633 0.00000 -0.37629 1.48955
|
|
304 6PX -0.00145 0.00000 -0.00092 0.00000 0.00000
|
|
305 6PY 0.00000 0.00659 0.00000 -0.00833 -0.00451
|
|
306 6PZ 0.00000 0.00522 0.00000 -0.04232 -0.02967
|
|
307 7PX 0.01969 0.00000 0.08748 0.00000 0.00000
|
|
308 7PY 0.00000 -0.24014 0.00000 0.12010 0.16165
|
|
309 7PZ 0.00000 -0.12690 0.00000 0.56689 0.31592
|
|
310 8PX 0.02875 0.00000 1.87416 0.00000 0.00000
|
|
311 8PY 0.00000 0.69705 0.00000 2.33271 4.36759
|
|
312 8PZ 0.00000 0.81470 0.00000 2.66853 3.45076
|
|
313 9PX -0.15996 0.00000 0.31045 0.00000 0.00000
|
|
314 9PY 0.00000 1.38804 0.00000 1.32711 -2.63632
|
|
315 9PZ 0.00000 -1.10363 0.00000 -0.74161 1.20121
|
|
316 10D 0 0.00000 0.01092 0.00000 0.00324 -0.01844
|
|
317 10D+1 -0.00642 0.00000 0.00265 0.00000 0.00000
|
|
318 10D-1 0.00000 -0.02380 0.00000 0.02405 -0.00880
|
|
319 10D+2 0.00000 0.01863 0.00000 -0.00140 -0.01101
|
|
320 10D-2 0.00614 0.00000 -0.00087 0.00000 0.00000
|
|
321 11D 0 0.00000 -0.01807 0.00000 0.10374 0.46390
|
|
322 11D+1 0.11479 0.00000 -0.09020 0.00000 0.00000
|
|
323 11D-1 0.00000 0.13795 0.00000 0.03353 0.35719
|
|
324 11D+2 0.00000 -0.04801 0.00000 -0.14042 0.14648
|
|
325 11D-2 -0.00232 0.00000 0.01553 0.00000 0.00000
|
|
326 12D 0 0.00000 -0.55336 0.00000 0.97237 1.13644
|
|
327 12D+1 1.35612 0.00000 -1.04670 0.00000 0.00000
|
|
328 12D-1 0.00000 1.54465 0.00000 -1.44501 0.87910
|
|
329 12D+2 0.00000 -1.23181 0.00000 -0.48486 0.21125
|
|
330 12D-2 -0.67196 0.00000 0.14885 0.00000 0.00000
|
|
331 13F 0 0.00000 0.01358 0.00000 -0.00309 0.00164
|
|
332 13F+1 -0.02913 0.00000 0.01249 0.00000 0.00000
|
|
333 13F-1 0.00000 0.00737 0.00000 -0.00943 0.02094
|
|
334 13F+2 0.00000 0.00725 0.00000 -0.02006 -0.01122
|
|
335 13F-2 0.00470 0.00000 -0.01688 0.00000 0.00000
|
|
336 13F+3 -0.00802 0.00000 0.00952 0.00000 0.00000
|
|
337 13F-3 0.00000 0.01698 0.00000 -0.00211 0.01208
|
|
338 14F 0 0.00000 -0.60121 0.00000 0.22669 0.33593
|
|
339 14F+1 0.89909 0.00000 -1.01614 0.00000 0.00000
|
|
340 14F-1 0.00000 0.02949 0.00000 -0.33907 1.26385
|
|
341 14F+2 0.00000 -0.59228 0.00000 1.02210 0.03405
|
|
342 14F-2 0.55676 0.00000 -0.55596 0.00000 0.00000
|
|
343 14F+3 0.33274 0.00000 -0.00715 0.00000 0.00000
|
|
344 14F-3 0.00000 -0.54129 0.00000 -0.45456 0.06241
|
|
136 137 138 139 140
|
|
(AG)--V (B2U)--V (B3U)--V (B1U)--V (B3G)--V
|
|
Eigenvalues -- 2.08139 2.08625 2.10166 2.12060 2.12356
|
|
1 1 C 1S 0.01447 0.00000 0.00000 0.00696 0.00000
|
|
2 2S -0.02106 0.00000 0.00000 0.00337 0.00000
|
|
3 3S -0.38355 0.00000 0.00000 1.98696 0.00000
|
|
4 4S 6.67766 0.00000 0.00000 -12.38572 0.00000
|
|
5 5S 7.90100 0.00000 0.00000 -24.12736 0.00000
|
|
6 6S -0.37363 0.00000 0.00000 -4.10926 0.00000
|
|
7 7PX 0.00000 0.00000 0.00136 0.00000 0.00000
|
|
8 7PY 0.00000 0.00304 0.00000 0.00000 -0.02103
|
|
9 7PZ 0.01325 0.00000 0.00000 -0.12755 0.00000
|
|
10 8PX 0.00000 0.00000 0.23953 0.00000 0.00000
|
|
11 8PY 0.00000 -0.46023 0.00000 0.00000 0.44837
|
|
12 8PZ -0.30847 0.00000 0.00000 -0.48125 0.00000
|
|
13 9PX 0.00000 0.00000 1.81839 0.00000 0.00000
|
|
14 9PY 0.00000 2.67369 0.00000 0.00000 2.11437
|
|
15 9PZ 3.66926 0.00000 0.00000 13.13674 0.00000
|
|
16 10PX 0.00000 0.00000 -0.42347 0.00000 0.00000
|
|
17 10PY 0.00000 9.33029 0.00000 0.00000 -45.62358
|
|
18 10PZ 3.00652 0.00000 0.00000 35.78660 0.00000
|
|
19 11PX 0.00000 0.00000 -0.01516 0.00000 0.00000
|
|
20 11PY 0.00000 0.89704 0.00000 0.00000 3.89006
|
|
21 11PZ 0.47617 0.00000 0.00000 2.56166 0.00000
|
|
22 12D 0 0.02560 0.00000 0.00000 0.05734 0.00000
|
|
23 12D+1 0.00000 0.00000 -0.02706 0.00000 0.00000
|
|
24 12D-1 0.00000 -0.01965 0.00000 0.00000 -0.02463
|
|
25 12D+2 0.02588 0.00000 0.00000 -0.01595 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.01580 0.00000 0.00000 -0.75316 0.00000
|
|
28 13D+1 0.00000 0.00000 0.02520 0.00000 0.00000
|
|
29 13D-1 0.00000 0.13203 0.00000 0.00000 0.90584
|
|
30 13D+2 -0.36077 0.00000 0.00000 0.46590 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.74233 0.00000 0.00000 -1.89235 0.00000
|
|
33 14D+1 0.00000 0.00000 0.38344 0.00000 0.00000
|
|
34 14D-1 0.00000 2.22507 0.00000 0.00000 -5.08900
|
|
35 14D+2 1.63308 0.00000 0.00000 -2.29342 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 -2.86051 0.00000 0.00000 -1.82209 0.00000
|
|
38 15D+1 0.00000 0.00000 -0.11924 0.00000 0.00000
|
|
39 15D-1 0.00000 3.31374 0.00000 0.00000 -14.11337
|
|
40 15D+2 -0.83056 0.00000 0.00000 -2.46136 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.01232 0.00000 0.00000 0.02209 0.00000
|
|
43 16F+1 0.00000 0.00000 -0.00874 0.00000 0.00000
|
|
44 16F-1 0.00000 -0.00868 0.00000 0.00000 -0.01430
|
|
45 16F+2 -0.00216 0.00000 0.00000 0.02001 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.02253 0.00000 0.00000
|
|
48 16F-3 0.00000 -0.02379 0.00000 0.00000 0.00833
|
|
49 17F 0 -0.59074 0.00000 0.00000 1.47004 0.00000
|
|
50 17F+1 0.00000 0.00000 0.12788 0.00000 0.00000
|
|
51 17F-1 0.00000 -0.51185 0.00000 0.00000 0.90676
|
|
52 17F+2 -0.80243 0.00000 0.00000 0.28021 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 -0.70271 0.00000 0.00000
|
|
55 17F-3 0.00000 -0.14339 0.00000 0.00000 -0.30130
|
|
56 18F 0 -0.82264 0.00000 0.00000 -3.72513 0.00000
|
|
57 18F+1 0.00000 0.00000 -0.02889 0.00000 0.00000
|
|
58 18F-1 0.00000 3.25962 0.00000 0.00000 -2.52613
|
|
59 18F+2 0.17278 0.00000 0.00000 -4.22666 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 1.05147 0.00000 0.00000
|
|
62 18F-3 0.00000 1.44420 0.00000 0.00000 -1.25251
|
|
63 19G 0 0.00210 0.00000 0.00000 -0.09460 0.00000
|
|
64 19G+1 0.00000 0.00000 0.02025 0.00000 0.00000
|
|
65 19G-1 0.00000 -0.02393 0.00000 0.00000 -0.01770
|
|
66 19G+2 -0.01295 0.00000 0.00000 -0.00615 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 -0.09287 0.00000 0.00000
|
|
69 19G-3 0.00000 -0.05037 0.00000 0.00000 -0.00124
|
|
70 19G+4 0.04101 0.00000 0.00000 -0.07127 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 -0.70470 0.00000 0.00000 -0.00322 0.00000
|
|
73 20G+1 0.00000 0.00000 -0.23350 0.00000 0.00000
|
|
74 20G-1 0.00000 -0.62530 0.00000 0.00000 0.92034
|
|
75 20G+2 -0.56846 0.00000 0.00000 -0.48928 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.17084 0.00000 0.00000
|
|
78 20G-3 0.00000 0.12502 0.00000 0.00000 0.08110
|
|
79 20G+4 -0.41439 0.00000 0.00000 0.52302 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 2 C 1S 0.01447 0.00000 0.00000 -0.00696 0.00000
|
|
82 2S -0.02106 0.00000 0.00000 -0.00337 0.00000
|
|
83 3S -0.38355 0.00000 0.00000 -1.98696 0.00000
|
|
84 4S 6.67766 0.00000 0.00000 12.38572 0.00000
|
|
85 5S 7.90100 0.00000 0.00000 24.12736 0.00000
|
|
86 6S -0.37363 0.00000 0.00000 4.10926 0.00000
|
|
87 7PX 0.00000 0.00000 0.00136 0.00000 0.00000
|
|
88 7PY 0.00000 0.00304 0.00000 0.00000 0.02103
|
|
89 7PZ -0.01325 0.00000 0.00000 -0.12755 0.00000
|
|
90 8PX 0.00000 0.00000 0.23953 0.00000 0.00000
|
|
91 8PY 0.00000 -0.46023 0.00000 0.00000 -0.44837
|
|
92 8PZ 0.30847 0.00000 0.00000 -0.48125 0.00000
|
|
93 9PX 0.00000 0.00000 1.81839 0.00000 0.00000
|
|
94 9PY 0.00000 2.67369 0.00000 0.00000 -2.11437
|
|
95 9PZ -3.66926 0.00000 0.00000 13.13674 0.00000
|
|
96 10PX 0.00000 0.00000 -0.42347 0.00000 0.00000
|
|
97 10PY 0.00000 9.33029 0.00000 0.00000 45.62358
|
|
98 10PZ -3.00652 0.00000 0.00000 35.78660 0.00000
|
|
99 11PX 0.00000 0.00000 -0.01516 0.00000 0.00000
|
|
100 11PY 0.00000 0.89704 0.00000 0.00000 -3.89006
|
|
101 11PZ -0.47617 0.00000 0.00000 2.56166 0.00000
|
|
102 12D 0 0.02560 0.00000 0.00000 -0.05734 0.00000
|
|
103 12D+1 0.00000 0.00000 0.02706 0.00000 0.00000
|
|
104 12D-1 0.00000 0.01965 0.00000 0.00000 -0.02463
|
|
105 12D+2 0.02588 0.00000 0.00000 0.01595 0.00000
|
|
106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 13D 0 0.01580 0.00000 0.00000 0.75316 0.00000
|
|
108 13D+1 0.00000 0.00000 -0.02520 0.00000 0.00000
|
|
109 13D-1 0.00000 -0.13203 0.00000 0.00000 0.90584
|
|
110 13D+2 -0.36077 0.00000 0.00000 -0.46590 0.00000
|
|
111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 14D 0 -0.74233 0.00000 0.00000 1.89235 0.00000
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113 14D+1 0.00000 0.00000 -0.38344 0.00000 0.00000
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|
114 14D-1 0.00000 -2.22507 0.00000 0.00000 -5.08900
|
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115 14D+2 1.63308 0.00000 0.00000 2.29342 0.00000
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|
116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 15D 0 -2.86051 0.00000 0.00000 1.82209 0.00000
|
|
118 15D+1 0.00000 0.00000 0.11924 0.00000 0.00000
|
|
119 15D-1 0.00000 -3.31374 0.00000 0.00000 -14.11337
|
|
120 15D+2 -0.83056 0.00000 0.00000 2.46136 0.00000
|
|
121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 16F 0 -0.01232 0.00000 0.00000 0.02209 0.00000
|
|
123 16F+1 0.00000 0.00000 -0.00874 0.00000 0.00000
|
|
124 16F-1 0.00000 -0.00868 0.00000 0.00000 0.01430
|
|
125 16F+2 0.00216 0.00000 0.00000 0.02001 0.00000
|
|
126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 16F+3 0.00000 0.00000 0.02253 0.00000 0.00000
|
|
128 16F-3 0.00000 -0.02379 0.00000 0.00000 -0.00833
|
|
129 17F 0 0.59074 0.00000 0.00000 1.47004 0.00000
|
|
130 17F+1 0.00000 0.00000 0.12788 0.00000 0.00000
|
|
131 17F-1 0.00000 -0.51185 0.00000 0.00000 -0.90676
|
|
132 17F+2 0.80243 0.00000 0.00000 0.28021 0.00000
|
|
133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 17F+3 0.00000 0.00000 -0.70271 0.00000 0.00000
|
|
135 17F-3 0.00000 -0.14339 0.00000 0.00000 0.30130
|
|
136 18F 0 0.82264 0.00000 0.00000 -3.72513 0.00000
|
|
137 18F+1 0.00000 0.00000 -0.02889 0.00000 0.00000
|
|
138 18F-1 0.00000 3.25962 0.00000 0.00000 2.52613
|
|
139 18F+2 -0.17278 0.00000 0.00000 -4.22666 0.00000
|
|
140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 18F+3 0.00000 0.00000 1.05147 0.00000 0.00000
|
|
142 18F-3 0.00000 1.44420 0.00000 0.00000 1.25251
|
|
143 19G 0 0.00210 0.00000 0.00000 0.09460 0.00000
|
|
144 19G+1 0.00000 0.00000 -0.02025 0.00000 0.00000
|
|
145 19G-1 0.00000 0.02393 0.00000 0.00000 -0.01770
|
|
146 19G+2 -0.01295 0.00000 0.00000 0.00615 0.00000
|
|
147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 19G+3 0.00000 0.00000 0.09287 0.00000 0.00000
|
|
149 19G-3 0.00000 0.05037 0.00000 0.00000 -0.00124
|
|
150 19G+4 0.04101 0.00000 0.00000 0.07127 0.00000
|
|
151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 20G 0 -0.70470 0.00000 0.00000 0.00322 0.00000
|
|
153 20G+1 0.00000 0.00000 0.23350 0.00000 0.00000
|
|
154 20G-1 0.00000 0.62530 0.00000 0.00000 0.92034
|
|
155 20G+2 -0.56846 0.00000 0.00000 0.48928 0.00000
|
|
156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 20G+3 0.00000 0.00000 -0.17084 0.00000 0.00000
|
|
158 20G-3 0.00000 -0.12502 0.00000 0.00000 0.08110
|
|
159 20G+4 -0.41439 0.00000 0.00000 -0.52302 0.00000
|
|
160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 3 H 1S 0.03018 0.02456 0.00000 0.00801 -0.00532
|
|
162 2S -0.48441 -0.15384 0.00000 -0.15653 0.62026
|
|
163 3S -3.82051 -4.04713 0.00000 -5.89904 1.03701
|
|
164 4S -2.46637 -7.90215 0.00000 -15.68834 62.09396
|
|
165 5S -0.03305 -0.77844 0.00000 -1.31172 -1.64171
|
|
166 6PX 0.00000 0.00000 0.01507 0.00000 0.00000
|
|
167 6PY -0.02818 0.00344 0.00000 -0.00187 -0.03814
|
|
168 6PZ 0.00728 -0.02462 0.00000 0.01141 0.01674
|
|
169 7PX 0.00000 0.00000 -0.08319 0.00000 0.00000
|
|
170 7PY 0.48336 0.11373 0.00000 -0.04613 0.27652
|
|
171 7PZ 0.05080 0.27260 0.00000 -0.09427 -0.19331
|
|
172 8PX 0.00000 0.00000 -0.16120 0.00000 0.00000
|
|
173 8PY 2.20292 0.14476 0.00000 -1.15466 2.09531
|
|
174 8PZ -0.10472 -0.09770 0.00000 -1.84537 2.21449
|
|
175 9PX 0.00000 0.00000 0.01270 0.00000 0.00000
|
|
176 9PY -0.37014 0.08447 0.00000 2.17286 -7.40233
|
|
177 9PZ 1.48496 -0.30637 0.00000 0.13977 -3.67198
|
|
178 10D 0 -0.01866 0.00691 0.00000 -0.00764 0.00304
|
|
179 10D+1 0.00000 0.00000 0.00573 0.00000 0.00000
|
|
180 10D-1 0.00727 -0.00207 0.00000 -0.00905 -0.00231
|
|
181 10D+2 0.01560 0.02731 0.00000 -0.01266 -0.01782
|
|
182 10D-2 0.00000 0.00000 -0.01711 0.00000 0.00000
|
|
183 11D 0 0.35963 -0.16315 0.00000 0.13661 0.15437
|
|
184 11D+1 0.00000 0.00000 0.07583 0.00000 0.00000
|
|
185 11D-1 -0.23044 -0.17187 0.00000 0.35427 -0.06831
|
|
186 11D+2 0.01508 -0.27608 0.00000 0.08425 0.51743
|
|
187 11D-2 0.00000 0.00000 0.29732 0.00000 0.00000
|
|
188 12D 0 0.96101 -0.29881 0.00000 0.22999 -0.84355
|
|
189 12D+1 0.00000 0.00000 0.13549 0.00000 0.00000
|
|
190 12D-1 -0.77520 -0.79352 0.00000 0.57121 0.22067
|
|
191 12D+2 -0.52396 -2.23268 0.00000 0.26758 3.16440
|
|
192 12D-2 0.00000 0.00000 0.73453 0.00000 0.00000
|
|
193 13F 0 -0.00394 0.00451 0.00000 -0.00006 -0.01570
|
|
194 13F+1 0.00000 0.00000 -0.00805 0.00000 0.00000
|
|
195 13F-1 -0.00150 0.01127 0.00000 -0.01445 -0.00882
|
|
196 13F+2 -0.00089 0.00134 0.00000 0.02849 -0.02829
|
|
197 13F-2 0.00000 0.00000 -0.01104 0.00000 0.00000
|
|
198 13F+3 0.00000 0.00000 0.01127 0.00000 0.00000
|
|
199 13F-3 -0.01044 -0.01742 0.00000 0.00991 -0.00382
|
|
200 14F 0 -0.69852 -0.28719 0.00000 0.41794 0.66230
|
|
201 14F+1 0.00000 0.00000 0.04150 0.00000 0.00000
|
|
202 14F-1 0.09863 0.33493 0.00000 -0.36582 -0.28035
|
|
203 14F+2 -0.31526 0.08554 0.00000 -0.33795 0.01107
|
|
204 14F-2 0.00000 0.00000 -0.50454 0.00000 0.00000
|
|
205 14F+3 0.00000 0.00000 0.31706 0.00000 0.00000
|
|
206 14F-3 0.75474 1.15081 0.00000 -0.75487 -1.19972
|
|
207 4 H 1S 0.03018 -0.02456 0.00000 0.00801 0.00532
|
|
208 2S -0.48441 0.15384 0.00000 -0.15653 -0.62026
|
|
209 3S -3.82051 4.04713 0.00000 -5.89904 -1.03701
|
|
210 4S -2.46637 7.90215 0.00000 -15.68834 -62.09396
|
|
211 5S -0.03305 0.77844 0.00000 -1.31172 1.64171
|
|
212 6PX 0.00000 0.00000 0.01507 0.00000 0.00000
|
|
213 6PY 0.02818 0.00344 0.00000 0.00187 -0.03814
|
|
214 6PZ 0.00728 0.02462 0.00000 0.01141 -0.01674
|
|
215 7PX 0.00000 0.00000 -0.08319 0.00000 0.00000
|
|
216 7PY -0.48336 0.11373 0.00000 0.04613 0.27652
|
|
217 7PZ 0.05080 -0.27260 0.00000 -0.09427 0.19331
|
|
218 8PX 0.00000 0.00000 -0.16120 0.00000 0.00000
|
|
219 8PY -2.20292 0.14476 0.00000 1.15466 2.09531
|
|
220 8PZ -0.10472 0.09770 0.00000 -1.84537 -2.21449
|
|
221 9PX 0.00000 0.00000 0.01270 0.00000 0.00000
|
|
222 9PY 0.37014 0.08447 0.00000 -2.17286 -7.40233
|
|
223 9PZ 1.48496 0.30637 0.00000 0.13977 3.67198
|
|
224 10D 0 -0.01866 -0.00691 0.00000 -0.00764 -0.00304
|
|
225 10D+1 0.00000 0.00000 0.00573 0.00000 0.00000
|
|
226 10D-1 -0.00727 -0.00207 0.00000 0.00905 -0.00231
|
|
227 10D+2 0.01560 -0.02731 0.00000 -0.01266 0.01782
|
|
228 10D-2 0.00000 0.00000 0.01711 0.00000 0.00000
|
|
229 11D 0 0.35963 0.16315 0.00000 0.13661 -0.15437
|
|
230 11D+1 0.00000 0.00000 0.07583 0.00000 0.00000
|
|
231 11D-1 0.23044 -0.17187 0.00000 -0.35427 -0.06831
|
|
232 11D+2 0.01508 0.27608 0.00000 0.08425 -0.51743
|
|
233 11D-2 0.00000 0.00000 -0.29732 0.00000 0.00000
|
|
234 12D 0 0.96101 0.29881 0.00000 0.22999 0.84355
|
|
235 12D+1 0.00000 0.00000 0.13549 0.00000 0.00000
|
|
236 12D-1 0.77520 -0.79352 0.00000 -0.57121 0.22067
|
|
237 12D+2 -0.52396 2.23268 0.00000 0.26758 -3.16440
|
|
238 12D-2 0.00000 0.00000 -0.73453 0.00000 0.00000
|
|
239 13F 0 -0.00394 -0.00451 0.00000 -0.00006 0.01570
|
|
240 13F+1 0.00000 0.00000 -0.00805 0.00000 0.00000
|
|
241 13F-1 0.00150 0.01127 0.00000 0.01445 -0.00882
|
|
242 13F+2 -0.00089 -0.00134 0.00000 0.02849 0.02829
|
|
243 13F-2 0.00000 0.00000 0.01104 0.00000 0.00000
|
|
244 13F+3 0.00000 0.00000 0.01127 0.00000 0.00000
|
|
245 13F-3 0.01044 -0.01742 0.00000 -0.00991 -0.00382
|
|
246 14F 0 -0.69852 0.28719 0.00000 0.41794 -0.66230
|
|
247 14F+1 0.00000 0.00000 0.04150 0.00000 0.00000
|
|
248 14F-1 -0.09863 0.33493 0.00000 0.36582 -0.28035
|
|
249 14F+2 -0.31526 -0.08554 0.00000 -0.33795 -0.01107
|
|
250 14F-2 0.00000 0.00000 0.50454 0.00000 0.00000
|
|
251 14F+3 0.00000 0.00000 0.31706 0.00000 0.00000
|
|
252 14F-3 -0.75474 1.15081 0.00000 0.75487 -1.19972
|
|
253 5 H 1S 0.03018 0.02456 0.00000 -0.00801 0.00532
|
|
254 2S -0.48441 -0.15384 0.00000 0.15653 -0.62026
|
|
255 3S -3.82051 -4.04713 0.00000 5.89904 -1.03701
|
|
256 4S -2.46637 -7.90215 0.00000 15.68834 -62.09396
|
|
257 5S -0.03305 -0.77844 0.00000 1.31172 1.64171
|
|
258 6PX 0.00000 0.00000 0.01507 0.00000 0.00000
|
|
259 6PY -0.02818 0.00344 0.00000 0.00187 0.03814
|
|
260 6PZ -0.00728 0.02462 0.00000 0.01141 0.01674
|
|
261 7PX 0.00000 0.00000 -0.08319 0.00000 0.00000
|
|
262 7PY 0.48336 0.11373 0.00000 0.04613 -0.27652
|
|
263 7PZ -0.05080 -0.27260 0.00000 -0.09427 -0.19331
|
|
264 8PX 0.00000 0.00000 -0.16120 0.00000 0.00000
|
|
265 8PY 2.20292 0.14476 0.00000 1.15466 -2.09531
|
|
266 8PZ 0.10472 0.09770 0.00000 -1.84537 2.21449
|
|
267 9PX 0.00000 0.00000 0.01270 0.00000 0.00000
|
|
268 9PY -0.37014 0.08447 0.00000 -2.17286 7.40233
|
|
269 9PZ -1.48496 0.30637 0.00000 0.13977 -3.67198
|
|
270 10D 0 -0.01866 0.00691 0.00000 0.00764 -0.00304
|
|
271 10D+1 0.00000 0.00000 -0.00573 0.00000 0.00000
|
|
272 10D-1 -0.00727 0.00207 0.00000 -0.00905 -0.00231
|
|
273 10D+2 0.01560 0.02731 0.00000 0.01266 0.01782
|
|
274 10D-2 0.00000 0.00000 -0.01711 0.00000 0.00000
|
|
275 11D 0 0.35963 -0.16315 0.00000 -0.13661 -0.15437
|
|
276 11D+1 0.00000 0.00000 -0.07583 0.00000 0.00000
|
|
277 11D-1 0.23044 0.17187 0.00000 0.35427 -0.06831
|
|
278 11D+2 0.01508 -0.27608 0.00000 -0.08425 -0.51743
|
|
279 11D-2 0.00000 0.00000 0.29732 0.00000 0.00000
|
|
280 12D 0 0.96101 -0.29881 0.00000 -0.22999 0.84355
|
|
281 12D+1 0.00000 0.00000 -0.13549 0.00000 0.00000
|
|
282 12D-1 0.77520 0.79352 0.00000 0.57121 0.22067
|
|
283 12D+2 -0.52396 -2.23268 0.00000 -0.26758 -3.16440
|
|
284 12D-2 0.00000 0.00000 0.73453 0.00000 0.00000
|
|
285 13F 0 0.00394 -0.00451 0.00000 -0.00006 -0.01570
|
|
286 13F+1 0.00000 0.00000 -0.00805 0.00000 0.00000
|
|
287 13F-1 -0.00150 0.01127 0.00000 0.01445 0.00882
|
|
288 13F+2 0.00089 -0.00134 0.00000 0.02849 -0.02829
|
|
289 13F-2 0.00000 0.00000 0.01104 0.00000 0.00000
|
|
290 13F+3 0.00000 0.00000 0.01127 0.00000 0.00000
|
|
291 13F-3 -0.01044 -0.01742 0.00000 -0.00991 0.00382
|
|
292 14F 0 0.69852 0.28719 0.00000 0.41794 0.66230
|
|
293 14F+1 0.00000 0.00000 0.04150 0.00000 0.00000
|
|
294 14F-1 0.09863 0.33493 0.00000 0.36582 0.28035
|
|
295 14F+2 0.31526 -0.08554 0.00000 -0.33795 0.01107
|
|
296 14F-2 0.00000 0.00000 0.50454 0.00000 0.00000
|
|
297 14F+3 0.00000 0.00000 0.31706 0.00000 0.00000
|
|
298 14F-3 0.75474 1.15081 0.00000 0.75487 1.19972
|
|
299 6 H 1S 0.03018 -0.02456 0.00000 -0.00801 -0.00532
|
|
300 2S -0.48441 0.15384 0.00000 0.15653 0.62026
|
|
301 3S -3.82051 4.04713 0.00000 5.89904 1.03701
|
|
302 4S -2.46637 7.90215 0.00000 15.68834 62.09396
|
|
303 5S -0.03305 0.77844 0.00000 1.31172 -1.64171
|
|
304 6PX 0.00000 0.00000 0.01507 0.00000 0.00000
|
|
305 6PY 0.02818 0.00344 0.00000 -0.00187 0.03814
|
|
306 6PZ -0.00728 -0.02462 0.00000 0.01141 -0.01674
|
|
307 7PX 0.00000 0.00000 -0.08319 0.00000 0.00000
|
|
308 7PY -0.48336 0.11373 0.00000 -0.04613 -0.27652
|
|
309 7PZ -0.05080 0.27260 0.00000 -0.09427 0.19331
|
|
310 8PX 0.00000 0.00000 -0.16120 0.00000 0.00000
|
|
311 8PY -2.20292 0.14476 0.00000 -1.15466 -2.09531
|
|
312 8PZ 0.10472 -0.09770 0.00000 -1.84537 -2.21449
|
|
313 9PX 0.00000 0.00000 0.01270 0.00000 0.00000
|
|
314 9PY 0.37014 0.08447 0.00000 2.17286 7.40233
|
|
315 9PZ -1.48496 -0.30637 0.00000 0.13977 3.67198
|
|
316 10D 0 -0.01866 -0.00691 0.00000 0.00764 0.00304
|
|
317 10D+1 0.00000 0.00000 -0.00573 0.00000 0.00000
|
|
318 10D-1 0.00727 0.00207 0.00000 0.00905 -0.00231
|
|
319 10D+2 0.01560 -0.02731 0.00000 0.01266 -0.01782
|
|
320 10D-2 0.00000 0.00000 0.01711 0.00000 0.00000
|
|
321 11D 0 0.35963 0.16315 0.00000 -0.13661 0.15437
|
|
322 11D+1 0.00000 0.00000 -0.07583 0.00000 0.00000
|
|
323 11D-1 -0.23044 0.17187 0.00000 -0.35427 -0.06831
|
|
324 11D+2 0.01508 0.27608 0.00000 -0.08425 0.51743
|
|
325 11D-2 0.00000 0.00000 -0.29732 0.00000 0.00000
|
|
326 12D 0 0.96101 0.29881 0.00000 -0.22999 -0.84355
|
|
327 12D+1 0.00000 0.00000 -0.13549 0.00000 0.00000
|
|
328 12D-1 -0.77520 0.79352 0.00000 -0.57121 0.22067
|
|
329 12D+2 -0.52396 2.23268 0.00000 -0.26758 3.16440
|
|
330 12D-2 0.00000 0.00000 -0.73453 0.00000 0.00000
|
|
331 13F 0 0.00394 0.00451 0.00000 -0.00006 0.01570
|
|
332 13F+1 0.00000 0.00000 -0.00805 0.00000 0.00000
|
|
333 13F-1 0.00150 0.01127 0.00000 -0.01445 0.00882
|
|
334 13F+2 0.00089 0.00134 0.00000 0.02849 0.02829
|
|
335 13F-2 0.00000 0.00000 -0.01104 0.00000 0.00000
|
|
336 13F+3 0.00000 0.00000 0.01127 0.00000 0.00000
|
|
337 13F-3 0.01044 -0.01742 0.00000 0.00991 0.00382
|
|
338 14F 0 0.69852 -0.28719 0.00000 0.41794 -0.66230
|
|
339 14F+1 0.00000 0.00000 0.04150 0.00000 0.00000
|
|
340 14F-1 -0.09863 0.33493 0.00000 -0.36582 0.28035
|
|
341 14F+2 0.31526 0.08554 0.00000 -0.33795 -0.01107
|
|
342 14F-2 0.00000 0.00000 -0.50454 0.00000 0.00000
|
|
343 14F+3 0.00000 0.00000 0.31706 0.00000 0.00000
|
|
344 14F-3 -0.75474 1.15081 0.00000 -0.75487 1.19972
|
|
141 142 143 144 145
|
|
(B2G)--V (B2U)--V (AG)--V (B2U)--V (B1U)--V
|
|
Eigenvalues -- 2.13699 2.13767 2.19888 2.20242 2.25299
|
|
1 1 C 1S 0.00000 0.00000 -0.03330 0.00000 0.03946
|
|
2 2S 0.00000 0.00000 0.04962 0.00000 -0.06003
|
|
3 3S 0.00000 0.00000 -0.70389 0.00000 -0.69176
|
|
4 4S 0.00000 0.00000 5.87342 0.00000 17.16775
|
|
5 5S 0.00000 0.00000 8.01610 0.00000 41.35735
|
|
6 6S 0.00000 0.00000 1.37436 0.00000 -4.90079
|
|
7 7PX -0.08581 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.03123 0.00000 -0.00146 0.00000
|
|
9 7PZ 0.00000 0.00000 -0.07816 0.00000 0.01271
|
|
10 8PX -0.70797 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 -0.21031 0.00000 -0.17304 0.00000
|
|
12 8PZ 0.00000 0.00000 -0.10688 0.00000 0.49671
|
|
13 9PX 14.64140 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 1.77874 0.00000 6.39131 0.00000
|
|
15 9PZ 0.00000 0.00000 1.89413 0.00000 -14.79731
|
|
16 10PX 7.52304 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 -13.91950 0.00000 1.79883 0.00000
|
|
18 10PZ 0.00000 0.00000 4.14916 0.00000 -2.60660
|
|
19 11PX 0.77216 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 -0.50341 0.00000 0.11455 0.00000
|
|
21 11PZ 0.00000 0.00000 0.53565 0.00000 0.14938
|
|
22 12D 0 0.00000 0.00000 -0.01006 0.00000 -0.04640
|
|
23 12D+1 0.03142 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 -0.00772 0.00000 0.04485 0.00000
|
|
25 12D+2 0.00000 0.00000 0.03572 0.00000 0.00213
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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291 13F-3 0.00000 0.00697 0.00745 0.01168 -0.02740
|
|
292 14F 0 0.00000 -0.33338 0.19509 -1.09710 -0.29228
|
|
293 14F+1 -0.09122 0.00000 0.00000 0.00000 0.00000
|
|
294 14F-1 0.00000 -0.23942 0.15837 0.88047 -0.56981
|
|
295 14F+2 0.00000 -1.00979 -0.17322 -0.19429 -0.55900
|
|
296 14F-2 -0.65003 0.00000 0.00000 0.00000 0.00000
|
|
297 14F+3 -0.91607 0.00000 0.00000 0.00000 0.00000
|
|
298 14F-3 0.00000 -0.04782 0.29815 0.13641 0.79336
|
|
299 6 H 1S 0.00000 0.00191 0.02132 0.01280 0.00001
|
|
300 2S 0.00000 -0.11360 -0.10816 -0.12055 -0.23806
|
|
301 3S 0.00000 -5.75906 -3.07002 5.01724 5.64617
|
|
302 4S 0.00000 -13.97635 -3.89187 0.78224 3.52631
|
|
303 5S 0.00000 -0.59163 -0.18830 0.10126 -0.04995
|
|
304 6PX -0.03312 0.00000 0.00000 0.00000 0.00000
|
|
305 6PY 0.00000 -0.00375 0.02184 0.00480 -0.01552
|
|
306 6PZ 0.00000 0.02775 0.00374 0.00523 -0.02211
|
|
307 7PX 0.20796 0.00000 0.00000 0.00000 0.00000
|
|
308 7PY 0.00000 0.11088 -0.32002 0.02517 0.04490
|
|
309 7PZ 0.00000 -0.20241 -0.11109 -0.15574 0.12047
|
|
310 8PX 0.60013 0.00000 0.00000 0.00000 0.00000
|
|
311 8PY 0.00000 -1.48833 -1.33326 1.45832 -0.88273
|
|
312 8PZ 0.00000 0.68748 -1.00712 0.45246 -0.74600
|
|
313 9PX 1.80224 0.00000 0.00000 0.00000 0.00000
|
|
314 9PY 0.00000 -2.15090 0.19360 -0.32361 3.63632
|
|
315 9PZ 0.00000 -2.68693 -0.81949 2.39117 0.53033
|
|
316 10D 0 0.00000 0.00757 0.00777 -0.02581 -0.00945
|
|
317 10D+1 -0.01058 0.00000 0.00000 0.00000 0.00000
|
|
318 10D-1 0.00000 0.02218 -0.01048 0.00424 -0.01347
|
|
319 10D+2 0.00000 -0.00820 -0.00243 -0.00017 0.01193
|
|
320 10D-2 -0.02421 0.00000 0.00000 0.00000 0.00000
|
|
321 11D 0 0.00000 -0.05228 -0.04382 0.38252 0.18795
|
|
322 11D+1 0.24877 0.00000 0.00000 0.00000 0.00000
|
|
323 11D-1 0.00000 -0.31953 -0.18025 -0.10455 0.22144
|
|
324 11D+2 0.00000 0.02314 0.12618 0.03958 -0.06711
|
|
325 11D-2 0.50443 0.00000 0.00000 0.00000 0.00000
|
|
326 12D 0 0.00000 -0.95700 -0.40091 1.72891 0.16806
|
|
327 12D+1 0.14774 0.00000 0.00000 0.00000 0.00000
|
|
328 12D-1 0.00000 -0.90169 0.24311 0.07120 1.30785
|
|
329 12D+2 0.00000 -0.00170 -0.43227 0.32718 -0.48226
|
|
330 12D-2 2.28017 0.00000 0.00000 0.00000 0.00000
|
|
331 13F 0 0.00000 0.02522 0.00857 0.00862 0.01080
|
|
332 13F+1 -0.00102 0.00000 0.00000 0.00000 0.00000
|
|
333 13F-1 0.00000 0.00403 -0.01019 0.00911 0.00098
|
|
334 13F+2 0.00000 -0.01488 0.01688 0.01181 -0.00192
|
|
335 13F-2 0.01874 0.00000 0.00000 0.00000 0.00000
|
|
336 13F+3 -0.01225 0.00000 0.00000 0.00000 0.00000
|
|
337 13F-3 0.00000 0.00697 -0.00745 0.01168 0.02740
|
|
338 14F 0 0.00000 0.33338 0.19509 1.09710 -0.29228
|
|
339 14F+1 -0.09122 0.00000 0.00000 0.00000 0.00000
|
|
340 14F-1 0.00000 -0.23942 -0.15837 0.88047 0.56981
|
|
341 14F+2 0.00000 1.00979 -0.17322 0.19429 -0.55900
|
|
342 14F-2 0.65003 0.00000 0.00000 0.00000 0.00000
|
|
343 14F+3 -0.91607 0.00000 0.00000 0.00000 0.00000
|
|
344 14F-3 0.00000 -0.04782 -0.29815 0.13641 -0.79336
|
|
146 147 148 149 150
|
|
(AU)--V (B2G)--V (AG)--V (B3U)--V (AG)--V
|
|
Eigenvalues -- 2.26256 2.27309 2.28091 2.31805 2.35727
|
|
1 1 C 1S 0.00000 0.00000 0.01408 0.00000 0.02976
|
|
2 2S 0.00000 0.00000 -0.03561 0.00000 -0.02438
|
|
3 3S 0.00000 0.00000 -0.82321 0.00000 0.03494
|
|
4 4S 0.00000 0.00000 5.51879 0.00000 8.15429
|
|
5 5S 0.00000 0.00000 6.00795 0.00000 9.77639
|
|
6 6S 0.00000 0.00000 0.78921 0.00000 -0.61090
|
|
7 7PX 0.00000 -0.01097 0.00000 0.02702 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.03163 0.00000 0.01286
|
|
10 8PX 0.00000 -0.11484 0.00000 0.53315 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 -0.05632 0.00000 -1.26199
|
|
13 9PX 0.00000 -1.91719 0.00000 1.25576 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 5.21789 0.00000 2.23110
|
|
16 10PX 0.00000 -3.73416 0.00000 0.02863 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 -0.12927 0.00000 9.00385
|
|
19 11PX 0.00000 -0.49843 0.00000 0.04764 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.17912 0.00000 0.88052
|
|
22 12D 0 0.00000 0.00000 -0.01911 0.00000 0.02521
|
|
23 12D+1 0.00000 -0.06842 0.00000 -0.01463 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 -0.00108 0.00000 0.00741
|
|
26 12D-2 -0.05927 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.33426 0.00000 0.96972
|
|
28 13D+1 0.00000 0.17896 0.00000 0.00394 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 -0.04793 0.00000 0.15405
|
|
31 13D-2 0.61770 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 -1.43096 0.00000 -6.26993
|
|
33 14D+1 0.00000 5.08584 0.00000 0.06409 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 -1.37245 0.00000 -3.43181
|
|
36 14D-2 -0.66119 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.39780 0.00000 -3.20058
|
|
38 15D+1 0.00000 1.68512 0.00000 0.42677 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 -0.01743 0.00000 -0.85062
|
|
41 15D-2 4.28186 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 -0.03541 0.00000 -0.06073
|
|
43 16F+1 0.00000 0.02813 0.00000 -0.01602 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 -0.00277 0.00000 0.00007
|
|
46 16F-2 -0.00370 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 -0.02207 0.00000 0.00297 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.32734 0.00000 0.76133
|
|
50 17F+1 0.00000 -1.00331 0.00000 0.25483 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 -0.37932 0.00000 0.00441
|
|
53 17F-2 0.42968 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.27543 0.00000 0.00275 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 -0.57179 0.00000 -0.31495
|
|
57 18F+1 0.00000 1.24571 0.00000 -0.94247 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.49046 0.00000 -1.78475
|
|
60 18F-2 -2.66038 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 1.18859 0.00000 0.07551 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 -0.03830 0.00000 -0.09238
|
|
64 19G+1 0.00000 0.06380 0.00000 -0.04110 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 -0.08676 0.00000 -0.05273
|
|
67 19G-2 0.01769 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00543 0.00000 0.07415 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.08835 0.00000 0.00728
|
|
71 19G-4 -0.01597 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.03553 0.00000 -0.11530
|
|
73 20G+1 0.00000 0.22587 0.00000 0.35668 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.40665 0.00000 0.19758
|
|
76 20G-2 -0.56003 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 -0.18991 0.00000 -0.31132 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 -0.49802 0.00000 0.07569
|
|
80 20G-4 -0.03341 0.00000 0.00000 0.00000 0.00000
|
|
81 2 C 1S 0.00000 0.00000 0.01408 0.00000 0.02976
|
|
82 2S 0.00000 0.00000 -0.03561 0.00000 -0.02438
|
|
83 3S 0.00000 0.00000 -0.82321 0.00000 0.03494
|
|
84 4S 0.00000 0.00000 5.51879 0.00000 8.15429
|
|
85 5S 0.00000 0.00000 6.00795 0.00000 9.77639
|
|
86 6S 0.00000 0.00000 0.78921 0.00000 -0.61090
|
|
87 7PX 0.00000 0.01097 0.00000 0.02702 0.00000
|
|
88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 7PZ 0.00000 0.00000 -0.03163 0.00000 -0.01286
|
|
90 8PX 0.00000 0.11484 0.00000 0.53315 0.00000
|
|
91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 8PZ 0.00000 0.00000 0.05632 0.00000 1.26199
|
|
93 9PX 0.00000 1.91719 0.00000 1.25576 0.00000
|
|
94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 9PZ 0.00000 0.00000 -5.21789 0.00000 -2.23110
|
|
96 10PX 0.00000 3.73416 0.00000 0.02863 0.00000
|
|
97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 10PZ 0.00000 0.00000 0.12927 0.00000 -9.00385
|
|
99 11PX 0.00000 0.49843 0.00000 0.04764 0.00000
|
|
100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 11PZ 0.00000 0.00000 -0.17912 0.00000 -0.88052
|
|
102 12D 0 0.00000 0.00000 -0.01911 0.00000 0.02521
|
|
103 12D+1 0.00000 -0.06842 0.00000 0.01463 0.00000
|
|
104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 12D+2 0.00000 0.00000 -0.00108 0.00000 0.00741
|
|
106 12D-2 0.05927 0.00000 0.00000 0.00000 0.00000
|
|
107 13D 0 0.00000 0.00000 0.33426 0.00000 0.96972
|
|
108 13D+1 0.00000 0.17896 0.00000 -0.00394 0.00000
|
|
109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 13D+2 0.00000 0.00000 -0.04793 0.00000 0.15405
|
|
111 13D-2 -0.61770 0.00000 0.00000 0.00000 0.00000
|
|
112 14D 0 0.00000 0.00000 -1.43096 0.00000 -6.26993
|
|
113 14D+1 0.00000 5.08584 0.00000 -0.06409 0.00000
|
|
114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 14D+2 0.00000 0.00000 -1.37245 0.00000 -3.43181
|
|
116 14D-2 0.66119 0.00000 0.00000 0.00000 0.00000
|
|
117 15D 0 0.00000 0.00000 0.39780 0.00000 -3.20058
|
|
118 15D+1 0.00000 1.68512 0.00000 -0.42677 0.00000
|
|
119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 15D+2 0.00000 0.00000 -0.01743 0.00000 -0.85062
|
|
121 15D-2 -4.28186 0.00000 0.00000 0.00000 0.00000
|
|
122 16F 0 0.00000 0.00000 0.03541 0.00000 0.06073
|
|
123 16F+1 0.00000 -0.02813 0.00000 -0.01602 0.00000
|
|
124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 16F+2 0.00000 0.00000 0.00277 0.00000 -0.00007
|
|
126 16F-2 -0.00370 0.00000 0.00000 0.00000 0.00000
|
|
127 16F+3 0.00000 0.02207 0.00000 0.00297 0.00000
|
|
128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 17F 0 0.00000 0.00000 -0.32734 0.00000 -0.76133
|
|
130 17F+1 0.00000 1.00331 0.00000 0.25483 0.00000
|
|
131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 17F+2 0.00000 0.00000 0.37932 0.00000 -0.00441
|
|
133 17F-2 0.42968 0.00000 0.00000 0.00000 0.00000
|
|
134 17F+3 0.00000 -0.27543 0.00000 0.00275 0.00000
|
|
135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 18F 0 0.00000 0.00000 0.57179 0.00000 0.31495
|
|
137 18F+1 0.00000 -1.24571 0.00000 -0.94247 0.00000
|
|
138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 18F+2 0.00000 0.00000 -0.49046 0.00000 1.78475
|
|
140 18F-2 -2.66038 0.00000 0.00000 0.00000 0.00000
|
|
141 18F+3 0.00000 -1.18859 0.00000 0.07551 0.00000
|
|
142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 19G 0 0.00000 0.00000 -0.03830 0.00000 -0.09238
|
|
144 19G+1 0.00000 0.06380 0.00000 0.04110 0.00000
|
|
145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 19G+2 0.00000 0.00000 -0.08676 0.00000 -0.05273
|
|
147 19G-2 -0.01769 0.00000 0.00000 0.00000 0.00000
|
|
148 19G+3 0.00000 0.00543 0.00000 -0.07415 0.00000
|
|
149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
150 19G+4 0.00000 0.00000 0.08835 0.00000 0.00728
|
|
151 19G-4 0.01597 0.00000 0.00000 0.00000 0.00000
|
|
152 20G 0 0.00000 0.00000 0.03553 0.00000 -0.11530
|
|
153 20G+1 0.00000 0.22587 0.00000 -0.35668 0.00000
|
|
154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
155 20G+2 0.00000 0.00000 0.40665 0.00000 0.19758
|
|
156 20G-2 0.56003 0.00000 0.00000 0.00000 0.00000
|
|
157 20G+3 0.00000 -0.18991 0.00000 0.31132 0.00000
|
|
158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 20G+4 0.00000 0.00000 -0.49802 0.00000 0.07569
|
|
160 20G-4 0.03341 0.00000 0.00000 0.00000 0.00000
|
|
161 3 H 1S 0.00000 0.00000 0.00993 0.00000 0.00876
|
|
162 2S 0.00000 0.00000 0.31680 0.00000 -0.30535
|
|
163 3S 0.00000 0.00000 -5.51319 0.00000 -4.87343
|
|
164 4S 0.00000 0.00000 -1.68742 0.00000 -2.96476
|
|
165 5S 0.00000 0.00000 -0.07823 0.00000 -0.02639
|
|
166 6PX -0.00013 0.01980 0.00000 0.00357 0.00000
|
|
167 6PY 0.00000 0.00000 -0.01880 0.00000 0.00661
|
|
168 6PZ 0.00000 0.00000 -0.00589 0.00000 -0.02422
|
|
169 7PX 0.04244 -0.15426 0.00000 -0.01210 0.00000
|
|
170 7PY 0.00000 0.00000 0.19422 0.00000 0.02852
|
|
171 7PZ 0.00000 0.00000 0.14084 0.00000 0.25876
|
|
172 8PX 0.87736 0.01790 0.00000 -0.06154 0.00000
|
|
173 8PY 0.00000 0.00000 1.51754 0.00000 -0.45752
|
|
174 8PZ 0.00000 0.00000 1.57209 0.00000 0.94490
|
|
175 9PX -3.30797 -0.42664 0.00000 -0.19657 0.00000
|
|
176 9PY 0.00000 0.00000 0.45154 0.00000 -0.28122
|
|
177 9PZ 0.00000 0.00000 -0.27035 0.00000 0.89204
|
|
178 10D 0 0.00000 0.00000 -0.00108 0.00000 0.01307
|
|
179 10D+1 -0.01104 0.01406 0.00000 -0.02373 0.00000
|
|
180 10D-1 0.00000 0.00000 -0.01636 0.00000 0.00286
|
|
181 10D+2 0.00000 0.00000 0.00069 0.00000 0.01291
|
|
182 10D-2 0.00826 -0.01532 0.00000 0.00151 0.00000
|
|
183 11D 0 0.00000 0.00000 0.07637 0.00000 -0.04019
|
|
184 11D+1 0.19004 -0.12145 0.00000 0.16125 0.00000
|
|
185 11D-1 0.00000 0.00000 -0.01996 0.00000 0.01491
|
|
186 11D+2 0.00000 0.00000 0.16276 0.00000 -0.01133
|
|
187 11D-2 -0.04141 0.12078 0.00000 -0.04075 0.00000
|
|
188 12D 0 0.00000 0.00000 0.96621 0.00000 0.08906
|
|
189 12D+1 1.34090 -1.35061 0.00000 0.26073 0.00000
|
|
190 12D-1 0.00000 0.00000 0.41310 0.00000 -0.44873
|
|
191 12D+2 0.00000 0.00000 -0.00208 0.00000 -0.14270
|
|
192 12D-2 1.01053 1.07863 0.00000 0.26960 0.00000
|
|
193 13F 0 0.00000 0.00000 0.00385 0.00000 0.00617
|
|
194 13F+1 0.01582 -0.01499 0.00000 0.00557 0.00000
|
|
195 13F-1 0.00000 0.00000 0.00350 0.00000 -0.04009
|
|
196 13F+2 0.00000 0.00000 -0.01125 0.00000 0.01637
|
|
197 13F-2 -0.01746 -0.00223 0.00000 0.03002 0.00000
|
|
198 13F+3 -0.02157 -0.01387 0.00000 -0.01477 0.00000
|
|
199 13F-3 0.00000 0.00000 -0.00448 0.00000 0.00323
|
|
200 14F 0 0.00000 0.00000 -0.23708 0.00000 -0.01450
|
|
201 14F+1 -0.65836 0.47682 0.00000 -0.08234 0.00000
|
|
202 14F-1 0.00000 0.00000 -0.77368 0.00000 -0.08311
|
|
203 14F+2 0.00000 0.00000 0.40717 0.00000 0.01423
|
|
204 14F-2 -0.57201 0.19395 0.00000 -0.42959 0.00000
|
|
205 14F+3 0.87881 0.34731 0.00000 0.30188 0.00000
|
|
206 14F-3 0.00000 0.00000 -0.23378 0.00000 -0.39028
|
|
207 4 H 1S 0.00000 0.00000 0.00993 0.00000 0.00876
|
|
208 2S 0.00000 0.00000 0.31680 0.00000 -0.30535
|
|
209 3S 0.00000 0.00000 -5.51319 0.00000 -4.87343
|
|
210 4S 0.00000 0.00000 -1.68742 0.00000 -2.96476
|
|
211 5S 0.00000 0.00000 -0.07823 0.00000 -0.02639
|
|
212 6PX 0.00013 0.01980 0.00000 0.00357 0.00000
|
|
213 6PY 0.00000 0.00000 0.01880 0.00000 -0.00661
|
|
214 6PZ 0.00000 0.00000 -0.00589 0.00000 -0.02422
|
|
215 7PX -0.04244 -0.15426 0.00000 -0.01210 0.00000
|
|
216 7PY 0.00000 0.00000 -0.19422 0.00000 -0.02852
|
|
217 7PZ 0.00000 0.00000 0.14084 0.00000 0.25876
|
|
218 8PX -0.87736 0.01790 0.00000 -0.06154 0.00000
|
|
219 8PY 0.00000 0.00000 -1.51754 0.00000 0.45752
|
|
220 8PZ 0.00000 0.00000 1.57209 0.00000 0.94490
|
|
221 9PX 3.30797 -0.42664 0.00000 -0.19657 0.00000
|
|
222 9PY 0.00000 0.00000 -0.45154 0.00000 0.28122
|
|
223 9PZ 0.00000 0.00000 -0.27035 0.00000 0.89204
|
|
224 10D 0 0.00000 0.00000 -0.00108 0.00000 0.01307
|
|
225 10D+1 0.01104 0.01406 0.00000 -0.02373 0.00000
|
|
226 10D-1 0.00000 0.00000 0.01636 0.00000 -0.00286
|
|
227 10D+2 0.00000 0.00000 0.00069 0.00000 0.01291
|
|
228 10D-2 0.00826 0.01532 0.00000 -0.00151 0.00000
|
|
229 11D 0 0.00000 0.00000 0.07637 0.00000 -0.04019
|
|
230 11D+1 -0.19004 -0.12145 0.00000 0.16125 0.00000
|
|
231 11D-1 0.00000 0.00000 0.01996 0.00000 -0.01491
|
|
232 11D+2 0.00000 0.00000 0.16276 0.00000 -0.01133
|
|
233 11D-2 -0.04141 -0.12078 0.00000 0.04075 0.00000
|
|
234 12D 0 0.00000 0.00000 0.96621 0.00000 0.08906
|
|
235 12D+1 -1.34090 -1.35061 0.00000 0.26073 0.00000
|
|
236 12D-1 0.00000 0.00000 -0.41310 0.00000 0.44873
|
|
237 12D+2 0.00000 0.00000 -0.00208 0.00000 -0.14270
|
|
238 12D-2 1.01053 -1.07863 0.00000 -0.26960 0.00000
|
|
239 13F 0 0.00000 0.00000 0.00385 0.00000 0.00617
|
|
240 13F+1 -0.01582 -0.01499 0.00000 0.00557 0.00000
|
|
241 13F-1 0.00000 0.00000 -0.00350 0.00000 0.04009
|
|
242 13F+2 0.00000 0.00000 -0.01125 0.00000 0.01637
|
|
243 13F-2 -0.01746 0.00223 0.00000 -0.03002 0.00000
|
|
244 13F+3 0.02157 -0.01387 0.00000 -0.01477 0.00000
|
|
245 13F-3 0.00000 0.00000 0.00448 0.00000 -0.00323
|
|
246 14F 0 0.00000 0.00000 -0.23708 0.00000 -0.01450
|
|
247 14F+1 0.65836 0.47682 0.00000 -0.08234 0.00000
|
|
248 14F-1 0.00000 0.00000 0.77368 0.00000 0.08311
|
|
249 14F+2 0.00000 0.00000 0.40717 0.00000 0.01423
|
|
250 14F-2 -0.57201 -0.19395 0.00000 0.42959 0.00000
|
|
251 14F+3 -0.87881 0.34731 0.00000 0.30188 0.00000
|
|
252 14F-3 0.00000 0.00000 0.23378 0.00000 0.39028
|
|
253 5 H 1S 0.00000 0.00000 0.00993 0.00000 0.00876
|
|
254 2S 0.00000 0.00000 0.31680 0.00000 -0.30535
|
|
255 3S 0.00000 0.00000 -5.51319 0.00000 -4.87343
|
|
256 4S 0.00000 0.00000 -1.68742 0.00000 -2.96476
|
|
257 5S 0.00000 0.00000 -0.07823 0.00000 -0.02639
|
|
258 6PX 0.00013 -0.01980 0.00000 0.00357 0.00000
|
|
259 6PY 0.00000 0.00000 -0.01880 0.00000 0.00661
|
|
260 6PZ 0.00000 0.00000 0.00589 0.00000 0.02422
|
|
261 7PX -0.04244 0.15426 0.00000 -0.01210 0.00000
|
|
262 7PY 0.00000 0.00000 0.19422 0.00000 0.02852
|
|
263 7PZ 0.00000 0.00000 -0.14084 0.00000 -0.25876
|
|
264 8PX -0.87736 -0.01790 0.00000 -0.06154 0.00000
|
|
265 8PY 0.00000 0.00000 1.51754 0.00000 -0.45752
|
|
266 8PZ 0.00000 0.00000 -1.57209 0.00000 -0.94490
|
|
267 9PX 3.30797 0.42664 0.00000 -0.19657 0.00000
|
|
268 9PY 0.00000 0.00000 0.45154 0.00000 -0.28122
|
|
269 9PZ 0.00000 0.00000 0.27035 0.00000 -0.89204
|
|
270 10D 0 0.00000 0.00000 -0.00108 0.00000 0.01307
|
|
271 10D+1 -0.01104 0.01406 0.00000 0.02373 0.00000
|
|
272 10D-1 0.00000 0.00000 0.01636 0.00000 -0.00286
|
|
273 10D+2 0.00000 0.00000 0.00069 0.00000 0.01291
|
|
274 10D-2 -0.00826 0.01532 0.00000 0.00151 0.00000
|
|
275 11D 0 0.00000 0.00000 0.07637 0.00000 -0.04019
|
|
276 11D+1 0.19004 -0.12145 0.00000 -0.16125 0.00000
|
|
277 11D-1 0.00000 0.00000 0.01996 0.00000 -0.01491
|
|
278 11D+2 0.00000 0.00000 0.16276 0.00000 -0.01133
|
|
279 11D-2 0.04141 -0.12078 0.00000 -0.04075 0.00000
|
|
280 12D 0 0.00000 0.00000 0.96621 0.00000 0.08906
|
|
281 12D+1 1.34090 -1.35061 0.00000 -0.26073 0.00000
|
|
282 12D-1 0.00000 0.00000 -0.41310 0.00000 0.44873
|
|
283 12D+2 0.00000 0.00000 -0.00208 0.00000 -0.14270
|
|
284 12D-2 -1.01053 -1.07863 0.00000 0.26960 0.00000
|
|
285 13F 0 0.00000 0.00000 -0.00385 0.00000 -0.00617
|
|
286 13F+1 -0.01582 0.01499 0.00000 0.00557 0.00000
|
|
287 13F-1 0.00000 0.00000 0.00350 0.00000 -0.04009
|
|
288 13F+2 0.00000 0.00000 0.01125 0.00000 -0.01637
|
|
289 13F-2 -0.01746 -0.00223 0.00000 -0.03002 0.00000
|
|
290 13F+3 0.02157 0.01387 0.00000 -0.01477 0.00000
|
|
291 13F-3 0.00000 0.00000 -0.00448 0.00000 0.00323
|
|
292 14F 0 0.00000 0.00000 0.23708 0.00000 0.01450
|
|
293 14F+1 0.65836 -0.47682 0.00000 -0.08234 0.00000
|
|
294 14F-1 0.00000 0.00000 -0.77368 0.00000 -0.08311
|
|
295 14F+2 0.00000 0.00000 -0.40717 0.00000 -0.01423
|
|
296 14F-2 -0.57201 0.19395 0.00000 0.42959 0.00000
|
|
297 14F+3 -0.87881 -0.34731 0.00000 0.30188 0.00000
|
|
298 14F-3 0.00000 0.00000 -0.23378 0.00000 -0.39028
|
|
299 6 H 1S 0.00000 0.00000 0.00993 0.00000 0.00876
|
|
300 2S 0.00000 0.00000 0.31680 0.00000 -0.30535
|
|
301 3S 0.00000 0.00000 -5.51319 0.00000 -4.87343
|
|
302 4S 0.00000 0.00000 -1.68742 0.00000 -2.96476
|
|
303 5S 0.00000 0.00000 -0.07823 0.00000 -0.02639
|
|
304 6PX -0.00013 -0.01980 0.00000 0.00357 0.00000
|
|
305 6PY 0.00000 0.00000 0.01880 0.00000 -0.00661
|
|
306 6PZ 0.00000 0.00000 0.00589 0.00000 0.02422
|
|
307 7PX 0.04244 0.15426 0.00000 -0.01210 0.00000
|
|
308 7PY 0.00000 0.00000 -0.19422 0.00000 -0.02852
|
|
309 7PZ 0.00000 0.00000 -0.14084 0.00000 -0.25876
|
|
310 8PX 0.87736 -0.01790 0.00000 -0.06154 0.00000
|
|
311 8PY 0.00000 0.00000 -1.51754 0.00000 0.45752
|
|
312 8PZ 0.00000 0.00000 -1.57209 0.00000 -0.94490
|
|
313 9PX -3.30797 0.42664 0.00000 -0.19657 0.00000
|
|
314 9PY 0.00000 0.00000 -0.45154 0.00000 0.28122
|
|
315 9PZ 0.00000 0.00000 0.27035 0.00000 -0.89204
|
|
316 10D 0 0.00000 0.00000 -0.00108 0.00000 0.01307
|
|
317 10D+1 0.01104 0.01406 0.00000 0.02373 0.00000
|
|
318 10D-1 0.00000 0.00000 -0.01636 0.00000 0.00286
|
|
319 10D+2 0.00000 0.00000 0.00069 0.00000 0.01291
|
|
320 10D-2 -0.00826 -0.01532 0.00000 -0.00151 0.00000
|
|
321 11D 0 0.00000 0.00000 0.07637 0.00000 -0.04019
|
|
322 11D+1 -0.19004 -0.12145 0.00000 -0.16125 0.00000
|
|
323 11D-1 0.00000 0.00000 -0.01996 0.00000 0.01491
|
|
324 11D+2 0.00000 0.00000 0.16276 0.00000 -0.01133
|
|
325 11D-2 0.04141 0.12078 0.00000 0.04075 0.00000
|
|
326 12D 0 0.00000 0.00000 0.96621 0.00000 0.08906
|
|
327 12D+1 -1.34090 -1.35061 0.00000 -0.26073 0.00000
|
|
328 12D-1 0.00000 0.00000 0.41310 0.00000 -0.44873
|
|
329 12D+2 0.00000 0.00000 -0.00208 0.00000 -0.14270
|
|
330 12D-2 -1.01053 1.07863 0.00000 -0.26960 0.00000
|
|
331 13F 0 0.00000 0.00000 -0.00385 0.00000 -0.00617
|
|
332 13F+1 0.01582 0.01499 0.00000 0.00557 0.00000
|
|
333 13F-1 0.00000 0.00000 -0.00350 0.00000 0.04009
|
|
334 13F+2 0.00000 0.00000 0.01125 0.00000 -0.01637
|
|
335 13F-2 -0.01746 0.00223 0.00000 0.03002 0.00000
|
|
336 13F+3 -0.02157 0.01387 0.00000 -0.01477 0.00000
|
|
337 13F-3 0.00000 0.00000 0.00448 0.00000 -0.00323
|
|
338 14F 0 0.00000 0.00000 0.23708 0.00000 0.01450
|
|
339 14F+1 -0.65836 -0.47682 0.00000 -0.08234 0.00000
|
|
340 14F-1 0.00000 0.00000 0.77368 0.00000 0.08311
|
|
341 14F+2 0.00000 0.00000 -0.40717 0.00000 -0.01423
|
|
342 14F-2 -0.57201 -0.19395 0.00000 -0.42959 0.00000
|
|
343 14F+3 0.87881 -0.34731 0.00000 0.30188 0.00000
|
|
344 14F-3 0.00000 0.00000 0.23378 0.00000 0.39028
|
|
151 152 153 154 155
|
|
(B3G)--V (B1G)--V (B1U)--V (B2U)--V (B3U)--V
|
|
Eigenvalues -- 2.37546 2.38684 2.38792 2.39986 2.41311
|
|
1 1 C 1S 0.00000 0.00000 -0.00692 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.02917 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 1.05754 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -18.03977 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -11.56000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 -9.25612 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.06678
|
|
8 7PY -0.10130 0.00000 0.00000 0.09682 0.00000
|
|
9 7PZ 0.00000 0.00000 -0.10937 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.35463
|
|
11 8PY 0.07396 0.00000 0.00000 1.17988 0.00000
|
|
12 8PZ 0.00000 0.00000 -0.55488 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 -1.80975
|
|
14 9PY -1.50003 0.00000 0.00000 -10.89997 0.00000
|
|
15 9PZ 0.00000 0.00000 22.64132 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 1.38285
|
|
17 10PY 43.40510 0.00000 0.00000 -19.01777 0.00000
|
|
18 10PZ 0.00000 0.00000 7.79838 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.09772
|
|
20 11PY -2.25289 0.00000 0.00000 -0.65343 0.00000
|
|
21 11PZ 0.00000 0.00000 2.35602 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.10348 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.04334
|
|
24 12D-1 0.01515 0.00000 0.00000 0.04554 0.00000
|
|
25 12D+2 0.00000 0.00000 0.01576 0.00000 0.00000
|
|
26 12D-2 0.00000 0.05585 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 -1.30627 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.93660
|
|
29 13D-1 -0.04429 0.00000 0.00000 0.29435 0.00000
|
|
30 13D+2 0.00000 0.00000 -0.22885 0.00000 0.00000
|
|
31 13D-2 0.00000 -0.90543 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 -10.05315 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 -0.43746
|
|
34 14D-1 10.94762 0.00000 0.00000 -9.47096 0.00000
|
|
35 14D+2 0.00000 0.00000 -5.11594 0.00000 0.00000
|
|
36 14D-2 0.00000 0.77819 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 -2.89676 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.23075
|
|
39 15D-1 3.59171 0.00000 0.00000 -6.24626 0.00000
|
|
40 15D+2 0.00000 0.00000 -1.50989 0.00000 0.00000
|
|
41 15D-2 0.00000 -1.22642 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.02788 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 -0.01952
|
|
44 16F-1 0.02104 0.00000 0.00000 -0.01433 0.00000
|
|
45 16F+2 0.00000 0.00000 -0.01174 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00051 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 -0.00429
|
|
48 16F-3 -0.00846 0.00000 0.00000 0.01959 0.00000
|
|
49 17F 0 0.00000 0.00000 0.99643 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 -0.01905
|
|
51 17F-1 -0.88565 0.00000 0.00000 -0.25872 0.00000
|
|
52 17F+2 0.00000 0.00000 -0.00364 0.00000 0.00000
|
|
53 17F-2 0.00000 -0.11027 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.11371
|
|
55 17F-3 0.29606 0.00000 0.00000 0.09564 0.00000
|
|
56 18F 0 0.00000 0.00000 5.32865 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 3.02532
|
|
58 18F-1 2.23532 0.00000 0.00000 -0.23669 0.00000
|
|
59 18F+2 0.00000 0.00000 2.80813 0.00000 0.00000
|
|
60 18F-2 0.00000 2.24875 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 1.32917
|
|
62 18F-3 -4.00840 0.00000 0.00000 1.15806 0.00000
|
|
63 19G 0 0.00000 0.00000 -0.06400 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.02984
|
|
65 19G-1 0.06459 0.00000 0.00000 0.04350 0.00000
|
|
66 19G+2 0.00000 0.00000 -0.04181 0.00000 0.00000
|
|
67 19G-2 0.00000 0.01283 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.03604
|
|
69 19G-3 0.03642 0.00000 0.00000 0.03444 0.00000
|
|
70 19G+4 0.00000 0.00000 0.03565 0.00000 0.00000
|
|
71 19G-4 0.00000 -0.04543 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 -0.86430 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 -0.53803
|
|
74 20G-1 0.00983 0.00000 0.00000 -0.49857 0.00000
|
|
75 20G+2 0.00000 0.00000 -0.77380 0.00000 0.00000
|
|
76 20G-2 0.00000 0.04418 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 -0.04149
|
|
78 20G-3 -0.22980 0.00000 0.00000 0.27714 0.00000
|
|
79 20G+4 0.00000 0.00000 -0.53510 0.00000 0.00000
|
|
80 20G-4 0.00000 0.16578 0.00000 0.00000 0.00000
|
|
81 2 C 1S 0.00000 0.00000 0.00692 0.00000 0.00000
|
|
82 2S 0.00000 0.00000 -0.02917 0.00000 0.00000
|
|
83 3S 0.00000 0.00000 -1.05754 0.00000 0.00000
|
|
84 4S 0.00000 0.00000 18.03977 0.00000 0.00000
|
|
85 5S 0.00000 0.00000 11.56000 0.00000 0.00000
|
|
86 6S 0.00000 0.00000 9.25612 0.00000 0.00000
|
|
87 7PX 0.00000 0.00000 0.00000 0.00000 0.06678
|
|
88 7PY 0.10130 0.00000 0.00000 0.09682 0.00000
|
|
89 7PZ 0.00000 0.00000 -0.10937 0.00000 0.00000
|
|
90 8PX 0.00000 0.00000 0.00000 0.00000 0.35463
|
|
91 8PY -0.07396 0.00000 0.00000 1.17988 0.00000
|
|
92 8PZ 0.00000 0.00000 -0.55488 0.00000 0.00000
|
|
93 9PX 0.00000 0.00000 0.00000 0.00000 -1.80975
|
|
94 9PY 1.50003 0.00000 0.00000 -10.89997 0.00000
|
|
95 9PZ 0.00000 0.00000 22.64132 0.00000 0.00000
|
|
96 10PX 0.00000 0.00000 0.00000 0.00000 1.38285
|
|
97 10PY -43.40510 0.00000 0.00000 -19.01777 0.00000
|
|
98 10PZ 0.00000 0.00000 7.79838 0.00000 0.00000
|
|
99 11PX 0.00000 0.00000 0.00000 0.00000 0.09772
|
|
100 11PY 2.25289 0.00000 0.00000 -0.65343 0.00000
|
|
101 11PZ 0.00000 0.00000 2.35602 0.00000 0.00000
|
|
102 12D 0 0.00000 0.00000 -0.10348 0.00000 0.00000
|
|
103 12D+1 0.00000 0.00000 0.00000 0.00000 0.04334
|
|
104 12D-1 0.01515 0.00000 0.00000 -0.04554 0.00000
|
|
105 12D+2 0.00000 0.00000 -0.01576 0.00000 0.00000
|
|
106 12D-2 0.00000 0.05585 0.00000 0.00000 0.00000
|
|
107 13D 0 0.00000 0.00000 1.30627 0.00000 0.00000
|
|
108 13D+1 0.00000 0.00000 0.00000 0.00000 -0.93660
|
|
109 13D-1 -0.04429 0.00000 0.00000 -0.29435 0.00000
|
|
110 13D+2 0.00000 0.00000 0.22885 0.00000 0.00000
|
|
111 13D-2 0.00000 -0.90543 0.00000 0.00000 0.00000
|
|
112 14D 0 0.00000 0.00000 10.05315 0.00000 0.00000
|
|
113 14D+1 0.00000 0.00000 0.00000 0.00000 0.43746
|
|
114 14D-1 10.94762 0.00000 0.00000 9.47096 0.00000
|
|
115 14D+2 0.00000 0.00000 5.11594 0.00000 0.00000
|
|
116 14D-2 0.00000 0.77819 0.00000 0.00000 0.00000
|
|
117 15D 0 0.00000 0.00000 2.89676 0.00000 0.00000
|
|
118 15D+1 0.00000 0.00000 0.00000 0.00000 -0.23075
|
|
119 15D-1 3.59171 0.00000 0.00000 6.24626 0.00000
|
|
120 15D+2 0.00000 0.00000 1.50989 0.00000 0.00000
|
|
121 15D-2 0.00000 -1.22642 0.00000 0.00000 0.00000
|
|
122 16F 0 0.00000 0.00000 0.02788 0.00000 0.00000
|
|
123 16F+1 0.00000 0.00000 0.00000 0.00000 -0.01952
|
|
124 16F-1 -0.02104 0.00000 0.00000 -0.01433 0.00000
|
|
125 16F+2 0.00000 0.00000 -0.01174 0.00000 0.00000
|
|
126 16F-2 0.00000 -0.00051 0.00000 0.00000 0.00000
|
|
127 16F+3 0.00000 0.00000 0.00000 0.00000 -0.00429
|
|
128 16F-3 0.00846 0.00000 0.00000 0.01959 0.00000
|
|
129 17F 0 0.00000 0.00000 0.99643 0.00000 0.00000
|
|
130 17F+1 0.00000 0.00000 0.00000 0.00000 -0.01905
|
|
131 17F-1 0.88565 0.00000 0.00000 -0.25872 0.00000
|
|
132 17F+2 0.00000 0.00000 -0.00364 0.00000 0.00000
|
|
133 17F-2 0.00000 0.11027 0.00000 0.00000 0.00000
|
|
134 17F+3 0.00000 0.00000 0.00000 0.00000 0.11371
|
|
135 17F-3 -0.29606 0.00000 0.00000 0.09564 0.00000
|
|
136 18F 0 0.00000 0.00000 5.32865 0.00000 0.00000
|
|
137 18F+1 0.00000 0.00000 0.00000 0.00000 3.02532
|
|
138 18F-1 -2.23532 0.00000 0.00000 -0.23669 0.00000
|
|
139 18F+2 0.00000 0.00000 2.80813 0.00000 0.00000
|
|
140 18F-2 0.00000 -2.24875 0.00000 0.00000 0.00000
|
|
141 18F+3 0.00000 0.00000 0.00000 0.00000 1.32917
|
|
142 18F-3 4.00840 0.00000 0.00000 1.15806 0.00000
|
|
143 19G 0 0.00000 0.00000 0.06400 0.00000 0.00000
|
|
144 19G+1 0.00000 0.00000 0.00000 0.00000 -0.02984
|
|
145 19G-1 0.06459 0.00000 0.00000 -0.04350 0.00000
|
|
146 19G+2 0.00000 0.00000 0.04181 0.00000 0.00000
|
|
147 19G-2 0.00000 0.01283 0.00000 0.00000 0.00000
|
|
148 19G+3 0.00000 0.00000 0.00000 0.00000 -0.03604
|
|
149 19G-3 0.03642 0.00000 0.00000 -0.03444 0.00000
|
|
150 19G+4 0.00000 0.00000 -0.03565 0.00000 0.00000
|
|
151 19G-4 0.00000 -0.04543 0.00000 0.00000 0.00000
|
|
152 20G 0 0.00000 0.00000 0.86430 0.00000 0.00000
|
|
153 20G+1 0.00000 0.00000 0.00000 0.00000 0.53803
|
|
154 20G-1 0.00983 0.00000 0.00000 0.49857 0.00000
|
|
155 20G+2 0.00000 0.00000 0.77380 0.00000 0.00000
|
|
156 20G-2 0.00000 0.04418 0.00000 0.00000 0.00000
|
|
157 20G+3 0.00000 0.00000 0.00000 0.00000 0.04149
|
|
158 20G-3 -0.22980 0.00000 0.00000 -0.27714 0.00000
|
|
159 20G+4 0.00000 0.00000 0.53510 0.00000 0.00000
|
|
160 20G-4 0.00000 0.16578 0.00000 0.00000 0.00000
|
|
161 3 H 1S -0.00754 0.00000 0.00089 -0.03805 0.00000
|
|
162 2S -0.09504 0.00000 -0.30053 0.45634 0.00000
|
|
163 3S -11.72401 0.00000 -6.18088 14.59676 0.00000
|
|
164 4S -42.00986 0.00000 -3.18893 19.20652 0.00000
|
|
165 5S 0.74068 0.00000 -0.91070 0.62605 0.00000
|
|
166 6PX 0.00000 0.03054 0.00000 0.00000 -0.01041
|
|
167 6PY -0.00305 0.00000 -0.02296 0.03819 0.00000
|
|
168 6PZ -0.01065 0.00000 0.02950 0.02059 0.00000
|
|
169 7PX 0.00000 -0.26829 0.00000 0.00000 0.09867
|
|
170 7PY -0.14880 0.00000 0.32582 -0.53730 0.00000
|
|
171 7PZ 0.01739 0.00000 -0.24631 -0.28588 0.00000
|
|
172 8PX 0.00000 -0.10754 0.00000 0.00000 0.27960
|
|
173 8PY 1.24595 0.00000 3.06290 -2.66168 0.00000
|
|
174 8PZ -1.11499 0.00000 2.37310 0.08688 0.00000
|
|
175 9PX 0.00000 1.83007 0.00000 0.00000 -0.56204
|
|
176 9PY 6.77046 0.00000 -0.49989 -2.81043 0.00000
|
|
177 9PZ 4.70477 0.00000 1.35218 1.48345 0.00000
|
|
178 10D 0 0.00008 0.00000 -0.00520 -0.00722 0.00000
|
|
179 10D+1 0.00000 -0.01354 0.00000 0.00000 0.00623
|
|
180 10D-1 0.01686 0.00000 -0.00028 0.02524 0.00000
|
|
181 10D+2 -0.01984 0.00000 0.00543 0.00826 0.00000
|
|
182 10D-2 0.00000 -0.00772 0.00000 0.00000 0.00305
|
|
183 11D 0 -0.05120 0.00000 0.29401 0.08249 0.00000
|
|
184 11D+1 0.00000 0.11140 0.00000 0.00000 -0.07517
|
|
185 11D-1 -0.07942 0.00000 -0.05377 -0.16083 0.00000
|
|
186 11D+2 0.08522 0.00000 0.11611 -0.21593 0.00000
|
|
187 11D-2 0.00000 0.07032 0.00000 0.00000 -0.06850
|
|
188 12D 0 -0.05443 0.00000 -0.47935 -0.97355 0.00000
|
|
189 12D+1 0.00000 -1.72370 0.00000 0.00000 -0.99949
|
|
190 12D-1 -0.42385 0.00000 0.05767 -1.05664 0.00000
|
|
191 12D+2 0.70289 0.00000 -0.11765 0.22394 0.00000
|
|
192 12D-2 0.00000 -0.76028 0.00000 0.00000 1.24742
|
|
193 13F 0 -0.00425 0.00000 0.00577 -0.02269 0.00000
|
|
194 13F+1 0.00000 -0.01220 0.00000 0.00000 -0.00303
|
|
195 13F-1 -0.00233 0.00000 -0.01802 -0.00456 0.00000
|
|
196 13F+2 0.03365 0.00000 -0.02228 -0.02807 0.00000
|
|
197 13F-2 0.00000 0.00126 0.00000 0.00000 -0.00097
|
|
198 13F+3 0.00000 0.00164 0.00000 0.00000 -0.02238
|
|
199 13F-3 0.00514 0.00000 0.00359 -0.00806 0.00000
|
|
200 14F 0 -0.20855 0.00000 -0.46890 0.00592 0.00000
|
|
201 14F+1 0.00000 0.55160 0.00000 0.00000 0.26566
|
|
202 14F-1 0.36025 0.00000 0.54361 0.18752 0.00000
|
|
203 14F+2 -1.07096 0.00000 0.37464 -0.07596 0.00000
|
|
204 14F-2 0.00000 0.51960 0.00000 0.00000 -0.05487
|
|
205 14F+3 0.00000 -0.47829 0.00000 0.00000 0.60951
|
|
206 14F-3 -0.27592 0.00000 0.24895 -0.08068 0.00000
|
|
207 4 H 1S 0.00754 0.00000 0.00089 0.03805 0.00000
|
|
208 2S 0.09504 0.00000 -0.30053 -0.45634 0.00000
|
|
209 3S 11.72401 0.00000 -6.18088 -14.59676 0.00000
|
|
210 4S 42.00986 0.00000 -3.18893 -19.20652 0.00000
|
|
211 5S -0.74068 0.00000 -0.91070 -0.62605 0.00000
|
|
212 6PX 0.00000 -0.03054 0.00000 0.00000 -0.01041
|
|
213 6PY -0.00305 0.00000 0.02296 0.03819 0.00000
|
|
214 6PZ 0.01065 0.00000 0.02950 -0.02059 0.00000
|
|
215 7PX 0.00000 0.26829 0.00000 0.00000 0.09867
|
|
216 7PY -0.14880 0.00000 -0.32582 -0.53730 0.00000
|
|
217 7PZ -0.01739 0.00000 -0.24631 0.28588 0.00000
|
|
218 8PX 0.00000 0.10754 0.00000 0.00000 0.27960
|
|
219 8PY 1.24595 0.00000 -3.06290 -2.66168 0.00000
|
|
220 8PZ 1.11499 0.00000 2.37310 -0.08688 0.00000
|
|
221 9PX 0.00000 -1.83007 0.00000 0.00000 -0.56204
|
|
222 9PY 6.77046 0.00000 0.49989 -2.81043 0.00000
|
|
223 9PZ -4.70477 0.00000 1.35218 -1.48345 0.00000
|
|
224 10D 0 -0.00008 0.00000 -0.00520 0.00722 0.00000
|
|
225 10D+1 0.00000 0.01354 0.00000 0.00000 0.00623
|
|
226 10D-1 0.01686 0.00000 0.00028 0.02524 0.00000
|
|
227 10D+2 0.01984 0.00000 0.00543 -0.00826 0.00000
|
|
228 10D-2 0.00000 -0.00772 0.00000 0.00000 -0.00305
|
|
229 11D 0 0.05120 0.00000 0.29401 -0.08249 0.00000
|
|
230 11D+1 0.00000 -0.11140 0.00000 0.00000 -0.07517
|
|
231 11D-1 -0.07942 0.00000 0.05377 -0.16083 0.00000
|
|
232 11D+2 -0.08522 0.00000 0.11611 0.21593 0.00000
|
|
233 11D-2 0.00000 0.07032 0.00000 0.00000 0.06850
|
|
234 12D 0 0.05443 0.00000 -0.47935 0.97355 0.00000
|
|
235 12D+1 0.00000 1.72370 0.00000 0.00000 -0.99949
|
|
236 12D-1 -0.42385 0.00000 -0.05767 -1.05664 0.00000
|
|
237 12D+2 -0.70289 0.00000 -0.11765 -0.22394 0.00000
|
|
238 12D-2 0.00000 -0.76028 0.00000 0.00000 -1.24742
|
|
239 13F 0 0.00425 0.00000 0.00577 0.02269 0.00000
|
|
240 13F+1 0.00000 0.01220 0.00000 0.00000 -0.00303
|
|
241 13F-1 -0.00233 0.00000 0.01802 -0.00456 0.00000
|
|
242 13F+2 -0.03365 0.00000 -0.02228 0.02807 0.00000
|
|
243 13F-2 0.00000 0.00126 0.00000 0.00000 0.00097
|
|
244 13F+3 0.00000 -0.00164 0.00000 0.00000 -0.02238
|
|
245 13F-3 0.00514 0.00000 -0.00359 -0.00806 0.00000
|
|
246 14F 0 0.20855 0.00000 -0.46890 -0.00592 0.00000
|
|
247 14F+1 0.00000 -0.55160 0.00000 0.00000 0.26566
|
|
248 14F-1 0.36025 0.00000 -0.54361 0.18752 0.00000
|
|
249 14F+2 1.07096 0.00000 0.37464 0.07596 0.00000
|
|
250 14F-2 0.00000 0.51960 0.00000 0.00000 0.05487
|
|
251 14F+3 0.00000 0.47829 0.00000 0.00000 0.60951
|
|
252 14F-3 -0.27592 0.00000 -0.24895 -0.08068 0.00000
|
|
253 5 H 1S 0.00754 0.00000 -0.00089 -0.03805 0.00000
|
|
254 2S 0.09504 0.00000 0.30053 0.45634 0.00000
|
|
255 3S 11.72401 0.00000 6.18088 14.59676 0.00000
|
|
256 4S 42.00986 0.00000 3.18893 19.20652 0.00000
|
|
257 5S -0.74068 0.00000 0.91070 0.62605 0.00000
|
|
258 6PX 0.00000 0.03054 0.00000 0.00000 -0.01041
|
|
259 6PY 0.00305 0.00000 0.02296 0.03819 0.00000
|
|
260 6PZ -0.01065 0.00000 0.02950 -0.02059 0.00000
|
|
261 7PX 0.00000 -0.26829 0.00000 0.00000 0.09867
|
|
262 7PY 0.14880 0.00000 -0.32582 -0.53730 0.00000
|
|
263 7PZ 0.01739 0.00000 -0.24631 0.28588 0.00000
|
|
264 8PX 0.00000 -0.10754 0.00000 0.00000 0.27960
|
|
265 8PY -1.24595 0.00000 -3.06290 -2.66168 0.00000
|
|
266 8PZ -1.11499 0.00000 2.37310 -0.08688 0.00000
|
|
267 9PX 0.00000 1.83007 0.00000 0.00000 -0.56204
|
|
268 9PY -6.77046 0.00000 0.49989 -2.81043 0.00000
|
|
269 9PZ 4.70477 0.00000 1.35218 -1.48345 0.00000
|
|
270 10D 0 -0.00008 0.00000 0.00520 -0.00722 0.00000
|
|
271 10D+1 0.00000 0.01354 0.00000 0.00000 -0.00623
|
|
272 10D-1 0.01686 0.00000 -0.00028 -0.02524 0.00000
|
|
273 10D+2 0.01984 0.00000 -0.00543 0.00826 0.00000
|
|
274 10D-2 0.00000 -0.00772 0.00000 0.00000 0.00305
|
|
275 11D 0 0.05120 0.00000 -0.29401 0.08249 0.00000
|
|
276 11D+1 0.00000 -0.11140 0.00000 0.00000 0.07517
|
|
277 11D-1 -0.07942 0.00000 -0.05377 0.16083 0.00000
|
|
278 11D+2 -0.08522 0.00000 -0.11611 -0.21593 0.00000
|
|
279 11D-2 0.00000 0.07032 0.00000 0.00000 -0.06850
|
|
280 12D 0 0.05443 0.00000 0.47935 -0.97355 0.00000
|
|
281 12D+1 0.00000 1.72370 0.00000 0.00000 0.99949
|
|
282 12D-1 -0.42385 0.00000 0.05767 1.05664 0.00000
|
|
283 12D+2 -0.70289 0.00000 0.11765 0.22394 0.00000
|
|
284 12D-2 0.00000 -0.76028 0.00000 0.00000 1.24742
|
|
285 13F 0 -0.00425 0.00000 0.00577 0.02269 0.00000
|
|
286 13F+1 0.00000 -0.01220 0.00000 0.00000 -0.00303
|
|
287 13F-1 0.00233 0.00000 0.01802 -0.00456 0.00000
|
|
288 13F+2 0.03365 0.00000 -0.02228 0.02807 0.00000
|
|
289 13F-2 0.00000 -0.00126 0.00000 0.00000 0.00097
|
|
290 13F+3 0.00000 0.00164 0.00000 0.00000 -0.02238
|
|
291 13F-3 -0.00514 0.00000 -0.00359 -0.00806 0.00000
|
|
292 14F 0 -0.20855 0.00000 -0.46890 -0.00592 0.00000
|
|
293 14F+1 0.00000 0.55160 0.00000 0.00000 0.26566
|
|
294 14F-1 -0.36025 0.00000 -0.54361 0.18752 0.00000
|
|
295 14F+2 -1.07096 0.00000 0.37464 0.07596 0.00000
|
|
296 14F-2 0.00000 -0.51960 0.00000 0.00000 0.05487
|
|
297 14F+3 0.00000 -0.47829 0.00000 0.00000 0.60951
|
|
298 14F-3 0.27592 0.00000 -0.24895 -0.08068 0.00000
|
|
299 6 H 1S -0.00754 0.00000 -0.00089 0.03805 0.00000
|
|
300 2S -0.09504 0.00000 0.30053 -0.45634 0.00000
|
|
301 3S -11.72401 0.00000 6.18088 -14.59676 0.00000
|
|
302 4S -42.00986 0.00000 3.18893 -19.20652 0.00000
|
|
303 5S 0.74068 0.00000 0.91070 -0.62605 0.00000
|
|
304 6PX 0.00000 -0.03054 0.00000 0.00000 -0.01041
|
|
305 6PY 0.00305 0.00000 -0.02296 0.03819 0.00000
|
|
306 6PZ 0.01065 0.00000 0.02950 0.02059 0.00000
|
|
307 7PX 0.00000 0.26829 0.00000 0.00000 0.09867
|
|
308 7PY 0.14880 0.00000 0.32582 -0.53730 0.00000
|
|
309 7PZ -0.01739 0.00000 -0.24631 -0.28588 0.00000
|
|
310 8PX 0.00000 0.10754 0.00000 0.00000 0.27960
|
|
311 8PY -1.24595 0.00000 3.06290 -2.66168 0.00000
|
|
312 8PZ 1.11499 0.00000 2.37310 0.08688 0.00000
|
|
313 9PX 0.00000 -1.83007 0.00000 0.00000 -0.56204
|
|
314 9PY -6.77046 0.00000 -0.49989 -2.81043 0.00000
|
|
315 9PZ -4.70477 0.00000 1.35218 1.48345 0.00000
|
|
316 10D 0 0.00008 0.00000 0.00520 0.00722 0.00000
|
|
317 10D+1 0.00000 -0.01354 0.00000 0.00000 -0.00623
|
|
318 10D-1 0.01686 0.00000 0.00028 -0.02524 0.00000
|
|
319 10D+2 -0.01984 0.00000 -0.00543 -0.00826 0.00000
|
|
320 10D-2 0.00000 -0.00772 0.00000 0.00000 -0.00305
|
|
321 11D 0 -0.05120 0.00000 -0.29401 -0.08249 0.00000
|
|
322 11D+1 0.00000 0.11140 0.00000 0.00000 0.07517
|
|
323 11D-1 -0.07942 0.00000 0.05377 0.16083 0.00000
|
|
324 11D+2 0.08522 0.00000 -0.11611 0.21593 0.00000
|
|
325 11D-2 0.00000 0.07032 0.00000 0.00000 0.06850
|
|
326 12D 0 -0.05443 0.00000 0.47935 0.97355 0.00000
|
|
327 12D+1 0.00000 -1.72370 0.00000 0.00000 0.99949
|
|
328 12D-1 -0.42385 0.00000 -0.05767 1.05664 0.00000
|
|
329 12D+2 0.70289 0.00000 0.11765 -0.22394 0.00000
|
|
330 12D-2 0.00000 -0.76028 0.00000 0.00000 -1.24742
|
|
331 13F 0 0.00425 0.00000 0.00577 -0.02269 0.00000
|
|
332 13F+1 0.00000 0.01220 0.00000 0.00000 -0.00303
|
|
333 13F-1 0.00233 0.00000 -0.01802 -0.00456 0.00000
|
|
334 13F+2 -0.03365 0.00000 -0.02228 -0.02807 0.00000
|
|
335 13F-2 0.00000 -0.00126 0.00000 0.00000 -0.00097
|
|
336 13F+3 0.00000 -0.00164 0.00000 0.00000 -0.02238
|
|
337 13F-3 -0.00514 0.00000 0.00359 -0.00806 0.00000
|
|
338 14F 0 0.20855 0.00000 -0.46890 0.00592 0.00000
|
|
339 14F+1 0.00000 -0.55160 0.00000 0.00000 0.26566
|
|
340 14F-1 -0.36025 0.00000 0.54361 0.18752 0.00000
|
|
341 14F+2 1.07096 0.00000 0.37464 -0.07596 0.00000
|
|
342 14F-2 0.00000 -0.51960 0.00000 0.00000 -0.05487
|
|
343 14F+3 0.00000 0.47829 0.00000 0.00000 0.60951
|
|
344 14F-3 0.27592 0.00000 0.24895 -0.08068 0.00000
|
|
156 157 158 159 160
|
|
(B1G)--V (B2G)--V (B2U)--V (B1U)--V (B3U)--V
|
|
Eigenvalues -- 2.43387 2.44049 2.44721 2.45106 2.48290
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.03072 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.00527 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.99018 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -9.92138 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 51.55309 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 17.97240 0.00000
|
|
7 7PX 0.00000 -0.09660 0.00000 0.00000 -0.03711
|
|
8 7PY 0.00000 0.00000 -0.03251 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00073 0.00000
|
|
10 8PX 0.00000 -1.06382 0.00000 0.00000 0.07135
|
|
11 8PY 0.00000 0.00000 0.13974 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.14597 0.00000
|
|
13 9PX 0.00000 4.02841 0.00000 0.00000 -0.27399
|
|
14 9PY 0.00000 0.00000 2.27309 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 -1.93623 0.00000
|
|
16 10PX 0.00000 7.95210 0.00000 0.00000 1.61477
|
|
17 10PY 0.00000 0.00000 -2.52447 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 -15.21228 0.00000
|
|
19 11PX 0.00000 0.54348 0.00000 0.00000 0.01077
|
|
20 11PY 0.00000 0.00000 -0.11216 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 -3.08127 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 -0.03468 0.00000
|
|
23 12D+1 0.00000 0.07402 0.00000 0.00000 -0.00494
|
|
24 12D-1 0.00000 0.00000 -0.00035 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.02280 0.00000
|
|
26 12D-2 0.00177 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.06789 0.00000
|
|
28 13D+1 0.00000 -0.58223 0.00000 0.00000 0.23435
|
|
29 13D-1 0.00000 0.00000 -0.18136 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.27782 0.00000
|
|
31 13D-2 0.09702 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 4.87440 0.00000
|
|
33 14D+1 0.00000 -3.77192 0.00000 0.00000 0.40163
|
|
34 14D-1 0.00000 0.00000 2.77864 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 -3.12986 0.00000
|
|
36 14D-2 0.84849 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 3.20615 0.00000
|
|
38 15D+1 0.00000 -2.46600 0.00000 0.00000 0.27474
|
|
39 15D-1 0.00000 0.00000 2.20855 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 -0.12521 0.00000
|
|
41 15D-2 0.11879 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 -0.04732 0.00000
|
|
43 16F+1 0.00000 -0.00638 0.00000 0.00000 -0.00442
|
|
44 16F-1 0.00000 0.00000 -0.00530 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 -0.03327 0.00000
|
|
46 16F-2 -0.00708 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 -0.02405 0.00000 0.00000 0.03293
|
|
48 16F-3 0.00000 0.00000 0.02240 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.42778 0.00000
|
|
50 17F+1 0.00000 0.80057 0.00000 0.00000 0.14363
|
|
51 17F-1 0.00000 0.00000 0.77731 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.84045 0.00000
|
|
53 17F-2 0.20213 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.28004 0.00000 0.00000 -0.59863
|
|
55 17F-3 0.00000 0.00000 -0.06072 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 3.54373 0.00000
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326 12D 0 0.00000 0.00000 -0.73316 0.30083 0.00000
|
|
327 12D+1 0.26408 -0.50709 0.00000 0.00000 0.35307
|
|
328 12D-1 0.00000 0.00000 0.58392 -2.16721 0.00000
|
|
329 12D+2 0.00000 0.00000 0.11840 -0.10032 0.00000
|
|
330 12D-2 -0.06964 -1.11826 0.00000 0.00000 -0.51000
|
|
331 13F 0 0.00000 0.00000 0.01317 -0.00994 0.00000
|
|
332 13F+1 -0.00164 -0.00682 0.00000 0.00000 0.00462
|
|
333 13F-1 0.00000 0.00000 -0.01919 -0.01501 0.00000
|
|
334 13F+2 0.00000 0.00000 0.02365 -0.01254 0.00000
|
|
335 13F-2 0.00155 0.01946 0.00000 0.00000 -0.03060
|
|
336 13F+3 -0.04165 -0.01334 0.00000 0.00000 0.01875
|
|
337 13F-3 0.00000 0.00000 -0.01513 0.00814 0.00000
|
|
338 14F 0 0.00000 0.00000 -0.10746 0.38518 0.00000
|
|
339 14F+1 -0.01865 -0.13174 0.00000 0.00000 -0.29886
|
|
340 14F-1 0.00000 0.00000 -0.04556 0.12927 0.00000
|
|
341 14F+2 0.00000 0.00000 -0.47255 0.20005 0.00000
|
|
342 14F-2 0.33721 -0.58761 0.00000 0.00000 0.39162
|
|
343 14F+3 0.58172 0.49183 0.00000 0.00000 0.08571
|
|
344 14F-3 0.00000 0.00000 0.04469 -0.02090 0.00000
|
|
161 162 163 164 165
|
|
(AU)--V (B3G)--V (AG)--V (B1U)--V (AU)--V
|
|
Eigenvalues -- 2.52579 2.52595 2.52982 2.57567 2.64917
|
|
1 1 C 1S 0.00000 0.00000 0.01466 0.02372 0.00000
|
|
2 2S 0.00000 0.00000 -0.07932 -0.07406 0.00000
|
|
3 3S 0.00000 0.00000 0.17431 -2.61132 0.00000
|
|
4 4S 0.00000 0.00000 -15.61109 31.42790 0.00000
|
|
5 5S 0.00000 0.00000 31.16421 17.25475 0.00000
|
|
6 6S 0.00000 0.00000 1.56435 6.84176 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.03022 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 -0.02687 -0.07151 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.57863 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.36824 0.27467 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 -2.51940 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 -2.80290 -27.05975 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 -9.54793 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 3.66387 22.99727 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.43798 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 -0.07414 -0.83471 0.00000
|
|
22 12D 0 0.00000 0.00000 0.03454 -0.02020 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 -0.03124 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.01086 0.06497 0.00000
|
|
26 12D-2 -0.01340 0.00000 0.00000 0.00000 -0.01855
|
|
27 13D 0 0.00000 0.00000 -0.84048 0.38683 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.99596 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.40130 -1.09456 0.00000
|
|
31 13D-2 -0.45818 0.00000 0.00000 0.00000 -0.21377
|
|
32 14D 0 0.00000 0.00000 5.47311 15.70580 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 34.17461 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 -4.24468 11.57457 0.00000
|
|
36 14D-2 5.00057 0.00000 0.00000 0.00000 9.11023
|
|
37 15D 0 0.00000 0.00000 -2.73059 -1.20637 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 -0.36159 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 -2.25771 -0.45243 0.00000
|
|
41 15D-2 2.59959 0.00000 0.00000 0.00000 4.64913
|
|
42 16F 0 0.00000 0.00000 0.03403 -0.04005 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.03171 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.03382 -0.06343 0.00000
|
|
46 16F-2 0.02937 0.00000 0.00000 0.00000 0.02748
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 -0.00192 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 -0.53553 -1.16996 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 -1.79697 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 -0.47839 -0.44092 0.00000
|
|
53 17F-2 -0.28937 0.00000 0.00000 0.00000 -0.37132
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 -0.26461 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 -3.66768 -6.90185 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 4.51428 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 -3.84823 -9.75918 0.00000
|
|
60 18F-2 -3.93004 0.00000 0.00000 0.00000 -4.36343
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.98785 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.06607 -0.00420 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 -0.02608 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.01394 -0.02992 0.00000
|
|
67 19G-2 0.01842 0.00000 0.00000 0.00000 -0.06500
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 -0.01481 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.04069 -0.01583 0.00000
|
|
71 19G-4 0.01539 0.00000 0.00000 0.00000 -0.04318
|
|
72 20G 0 0.00000 0.00000 -0.19092 0.48049 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 2.50222 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 -0.30717 0.62410 0.00000
|
|
76 20G-2 0.54009 0.00000 0.00000 0.00000 1.30204
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.68147 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 -0.09257 0.32224 0.00000
|
|
80 20G-4 -0.27828 0.00000 0.00000 0.00000 0.15716
|
|
81 2 C 1S 0.00000 0.00000 0.01466 -0.02372 0.00000
|
|
82 2S 0.00000 0.00000 -0.07932 0.07406 0.00000
|
|
83 3S 0.00000 0.00000 0.17431 2.61132 0.00000
|
|
84 4S 0.00000 0.00000 -15.61109 -31.42790 0.00000
|
|
85 5S 0.00000 0.00000 31.16421 -17.25475 0.00000
|
|
86 6S 0.00000 0.00000 1.56435 -6.84176 0.00000
|
|
87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 7PY 0.00000 -0.03022 0.00000 0.00000 0.00000
|
|
89 7PZ 0.00000 0.00000 0.02687 -0.07151 0.00000
|
|
90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 8PY 0.00000 -0.57863 0.00000 0.00000 0.00000
|
|
92 8PZ 0.00000 0.00000 -0.36824 0.27467 0.00000
|
|
93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 9PY 0.00000 2.51940 0.00000 0.00000 0.00000
|
|
95 9PZ 0.00000 0.00000 2.80290 -27.05975 0.00000
|
|
96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 10PY 0.00000 9.54793 0.00000 0.00000 0.00000
|
|
98 10PZ 0.00000 0.00000 -3.66387 22.99727 0.00000
|
|
99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 11PY 0.00000 -0.43798 0.00000 0.00000 0.00000
|
|
101 11PZ 0.00000 0.00000 0.07414 -0.83471 0.00000
|
|
102 12D 0 0.00000 0.00000 0.03454 0.02020 0.00000
|
|
103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 12D-1 0.00000 -0.03124 0.00000 0.00000 0.00000
|
|
105 12D+2 0.00000 0.00000 0.01086 -0.06497 0.00000
|
|
106 12D-2 0.01340 0.00000 0.00000 0.00000 0.01855
|
|
107 13D 0 0.00000 0.00000 -0.84048 -0.38683 0.00000
|
|
108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 13D-1 0.00000 0.99596 0.00000 0.00000 0.00000
|
|
110 13D+2 0.00000 0.00000 0.40130 1.09456 0.00000
|
|
111 13D-2 0.45818 0.00000 0.00000 0.00000 0.21377
|
|
112 14D 0 0.00000 0.00000 5.47311 -15.70580 0.00000
|
|
113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 14D-1 0.00000 34.17461 0.00000 0.00000 0.00000
|
|
115 14D+2 0.00000 0.00000 -4.24468 -11.57457 0.00000
|
|
116 14D-2 -5.00057 0.00000 0.00000 0.00000 -9.11023
|
|
117 15D 0 0.00000 0.00000 -2.73059 1.20637 0.00000
|
|
118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 15D-1 0.00000 -0.36159 0.00000 0.00000 0.00000
|
|
120 15D+2 0.00000 0.00000 -2.25771 0.45243 0.00000
|
|
121 15D-2 -2.59959 0.00000 0.00000 0.00000 -4.64913
|
|
122 16F 0 0.00000 0.00000 -0.03403 -0.04005 0.00000
|
|
123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
124 16F-1 0.00000 -0.03171 0.00000 0.00000 0.00000
|
|
125 16F+2 0.00000 0.00000 -0.03382 -0.06343 0.00000
|
|
126 16F-2 0.02937 0.00000 0.00000 0.00000 0.02748
|
|
127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 16F-3 0.00000 0.00192 0.00000 0.00000 0.00000
|
|
129 17F 0 0.00000 0.00000 0.53553 -1.16996 0.00000
|
|
130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 17F-1 0.00000 1.79697 0.00000 0.00000 0.00000
|
|
132 17F+2 0.00000 0.00000 0.47839 -0.44092 0.00000
|
|
133 17F-2 -0.28937 0.00000 0.00000 0.00000 -0.37132
|
|
134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 17F-3 0.00000 0.26461 0.00000 0.00000 0.00000
|
|
136 18F 0 0.00000 0.00000 3.66768 -6.90185 0.00000
|
|
137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 18F-1 0.00000 -4.51428 0.00000 0.00000 0.00000
|
|
139 18F+2 0.00000 0.00000 3.84823 -9.75918 0.00000
|
|
140 18F-2 -3.93004 0.00000 0.00000 0.00000 -4.36343
|
|
141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 18F-3 0.00000 -0.98785 0.00000 0.00000 0.00000
|
|
143 19G 0 0.00000 0.00000 0.06607 0.00420 0.00000
|
|
144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 19G-1 0.00000 -0.02608 0.00000 0.00000 0.00000
|
|
146 19G+2 0.00000 0.00000 0.01394 0.02992 0.00000
|
|
147 19G-2 -0.01842 0.00000 0.00000 0.00000 0.06500
|
|
148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 19G-3 0.00000 -0.01481 0.00000 0.00000 0.00000
|
|
150 19G+4 0.00000 0.00000 0.04069 0.01583 0.00000
|
|
151 19G-4 -0.01539 0.00000 0.00000 0.00000 0.04318
|
|
152 20G 0 0.00000 0.00000 -0.19092 -0.48049 0.00000
|
|
153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
154 20G-1 0.00000 2.50222 0.00000 0.00000 0.00000
|
|
155 20G+2 0.00000 0.00000 -0.30717 -0.62410 0.00000
|
|
156 20G-2 -0.54009 0.00000 0.00000 0.00000 -1.30204
|
|
157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
158 20G-3 0.00000 0.68147 0.00000 0.00000 0.00000
|
|
159 20G+4 0.00000 0.00000 -0.09257 -0.32224 0.00000
|
|
160 20G-4 0.27828 0.00000 0.00000 0.00000 -0.15716
|
|
161 3 H 1S 0.00000 -0.01397 0.00917 0.03670 0.00000
|
|
162 2S 0.00000 1.35031 -0.67488 0.63849 0.00000
|
|
163 3S 0.00000 -25.39442 -6.22683 -2.56315 0.00000
|
|
164 4S 0.00000 8.13372 -8.22781 -20.63364 0.00000
|
|
165 5S 0.00000 -0.14690 -0.11328 -0.05299 0.00000
|
|
166 6PX 0.04558 0.00000 0.00000 0.00000 0.00830
|
|
167 6PY 0.00000 -0.01547 -0.00286 -0.02593 0.00000
|
|
168 6PZ 0.00000 0.00193 -0.00524 -0.06375 0.00000
|
|
169 7PX -0.36557 0.00000 0.00000 0.00000 -0.05110
|
|
170 7PY 0.00000 -0.01819 0.18870 0.24111 0.00000
|
|
171 7PZ 0.00000 -0.21014 0.05277 0.58614 0.00000
|
|
172 8PX 0.22886 0.00000 0.00000 0.00000 -1.54375
|
|
173 8PY 0.00000 9.66563 -1.12687 -0.39607 0.00000
|
|
174 8PZ 0.00000 -4.03953 -1.91847 -4.53835 0.00000
|
|
175 9PX -1.61056 0.00000 0.00000 0.00000 -3.25820
|
|
176 9PY 0.00000 -1.56733 -0.77593 3.15857 0.00000
|
|
177 9PZ 0.00000 -0.81526 2.70914 3.21583 0.00000
|
|
178 10D 0 0.00000 0.00571 0.00899 -0.00749 0.00000
|
|
179 10D+1 -0.00357 0.00000 0.00000 0.00000 -0.01506
|
|
180 10D-1 0.00000 -0.01483 -0.00038 0.00699 0.00000
|
|
181 10D+2 0.00000 -0.00474 -0.00027 0.01324 0.00000
|
|
182 10D-2 -0.03655 0.00000 0.00000 0.00000 -0.00991
|
|
183 11D 0 0.00000 -0.04678 -0.10053 -0.00845 0.00000
|
|
184 11D+1 0.03040 0.00000 0.00000 0.00000 0.08247
|
|
185 11D-1 0.00000 0.11532 0.02349 -0.51324 0.00000
|
|
186 11D+2 0.00000 0.34839 -0.09316 0.11975 0.00000
|
|
187 11D-2 0.40073 0.00000 0.00000 0.00000 0.20249
|
|
188 12D 0 0.00000 -1.17068 -0.54765 -0.85658 0.00000
|
|
189 12D+1 0.99566 0.00000 0.00000 0.00000 1.89675
|
|
190 12D-1 0.00000 0.32825 -0.76420 -0.96412 0.00000
|
|
191 12D+2 0.00000 -0.45989 -0.89363 -0.71276 0.00000
|
|
192 12D-2 0.25334 0.00000 0.00000 0.00000 0.28985
|
|
193 13F 0 0.00000 -0.01679 0.00155 -0.03665 0.00000
|
|
194 13F+1 0.00136 0.00000 0.00000 0.00000 0.02012
|
|
195 13F-1 0.00000 0.00775 -0.00715 -0.00365 0.00000
|
|
196 13F+2 0.00000 0.00231 0.01721 -0.02271 0.00000
|
|
197 13F-2 0.01275 0.00000 0.00000 0.00000 0.02176
|
|
198 13F+3 -0.01370 0.00000 0.00000 0.00000 0.03359
|
|
199 13F-3 0.00000 -0.04479 0.02721 -0.03651 0.00000
|
|
200 14F 0 0.00000 1.54178 0.10605 0.39405 0.00000
|
|
201 14F+1 -0.01040 0.00000 0.00000 0.00000 -0.37652
|
|
202 14F-1 0.00000 0.75505 1.10266 1.10005 0.00000
|
|
203 14F+2 0.00000 -0.38491 -0.43025 -0.46998 0.00000
|
|
204 14F-2 -0.05122 0.00000 0.00000 0.00000 -0.29547
|
|
205 14F+3 0.48751 0.00000 0.00000 0.00000 -0.37039
|
|
206 14F-3 0.00000 0.71750 -0.04884 0.45252 0.00000
|
|
207 4 H 1S 0.00000 0.01397 0.00917 0.03670 0.00000
|
|
208 2S 0.00000 -1.35031 -0.67488 0.63849 0.00000
|
|
209 3S 0.00000 25.39442 -6.22683 -2.56315 0.00000
|
|
210 4S 0.00000 -8.13372 -8.22781 -20.63364 0.00000
|
|
211 5S 0.00000 0.14690 -0.11328 -0.05299 0.00000
|
|
212 6PX -0.04558 0.00000 0.00000 0.00000 -0.00830
|
|
213 6PY 0.00000 -0.01547 0.00286 0.02593 0.00000
|
|
214 6PZ 0.00000 -0.00193 -0.00524 -0.06375 0.00000
|
|
215 7PX 0.36557 0.00000 0.00000 0.00000 0.05110
|
|
216 7PY 0.00000 -0.01819 -0.18870 -0.24111 0.00000
|
|
217 7PZ 0.00000 0.21014 0.05277 0.58614 0.00000
|
|
218 8PX -0.22886 0.00000 0.00000 0.00000 1.54375
|
|
219 8PY 0.00000 9.66563 1.12687 0.39607 0.00000
|
|
220 8PZ 0.00000 4.03953 -1.91847 -4.53835 0.00000
|
|
221 9PX 1.61056 0.00000 0.00000 0.00000 3.25820
|
|
222 9PY 0.00000 -1.56733 0.77593 -3.15857 0.00000
|
|
223 9PZ 0.00000 0.81526 2.70914 3.21583 0.00000
|
|
224 10D 0 0.00000 -0.00571 0.00899 -0.00749 0.00000
|
|
225 10D+1 0.00357 0.00000 0.00000 0.00000 0.01506
|
|
226 10D-1 0.00000 -0.01483 0.00038 -0.00699 0.00000
|
|
227 10D+2 0.00000 0.00474 -0.00027 0.01324 0.00000
|
|
228 10D-2 -0.03655 0.00000 0.00000 0.00000 -0.00991
|
|
229 11D 0 0.00000 0.04678 -0.10053 -0.00845 0.00000
|
|
230 11D+1 -0.03040 0.00000 0.00000 0.00000 -0.08247
|
|
231 11D-1 0.00000 0.11532 -0.02349 0.51324 0.00000
|
|
232 11D+2 0.00000 -0.34839 -0.09316 0.11975 0.00000
|
|
233 11D-2 0.40073 0.00000 0.00000 0.00000 0.20249
|
|
234 12D 0 0.00000 1.17068 -0.54765 -0.85658 0.00000
|
|
235 12D+1 -0.99566 0.00000 0.00000 0.00000 -1.89675
|
|
236 12D-1 0.00000 0.32825 0.76420 0.96412 0.00000
|
|
237 12D+2 0.00000 0.45989 -0.89363 -0.71276 0.00000
|
|
238 12D-2 0.25334 0.00000 0.00000 0.00000 0.28985
|
|
239 13F 0 0.00000 0.01679 0.00155 -0.03665 0.00000
|
|
240 13F+1 -0.00136 0.00000 0.00000 0.00000 -0.02012
|
|
241 13F-1 0.00000 0.00775 0.00715 0.00365 0.00000
|
|
242 13F+2 0.00000 -0.00231 0.01721 -0.02271 0.00000
|
|
243 13F-2 0.01275 0.00000 0.00000 0.00000 0.02176
|
|
244 13F+3 0.01370 0.00000 0.00000 0.00000 -0.03359
|
|
245 13F-3 0.00000 -0.04479 -0.02721 0.03651 0.00000
|
|
246 14F 0 0.00000 -1.54178 0.10605 0.39405 0.00000
|
|
247 14F+1 0.01040 0.00000 0.00000 0.00000 0.37652
|
|
248 14F-1 0.00000 0.75505 -1.10266 -1.10005 0.00000
|
|
249 14F+2 0.00000 0.38491 -0.43025 -0.46998 0.00000
|
|
250 14F-2 -0.05122 0.00000 0.00000 0.00000 -0.29547
|
|
251 14F+3 -0.48751 0.00000 0.00000 0.00000 0.37039
|
|
252 14F-3 0.00000 0.71750 0.04884 -0.45252 0.00000
|
|
253 5 H 1S 0.00000 0.01397 0.00917 -0.03670 0.00000
|
|
254 2S 0.00000 -1.35031 -0.67488 -0.63849 0.00000
|
|
255 3S 0.00000 25.39442 -6.22683 2.56315 0.00000
|
|
256 4S 0.00000 -8.13372 -8.22781 20.63364 0.00000
|
|
257 5S 0.00000 0.14690 -0.11328 0.05299 0.00000
|
|
258 6PX -0.04558 0.00000 0.00000 0.00000 -0.00830
|
|
259 6PY 0.00000 0.01547 -0.00286 0.02593 0.00000
|
|
260 6PZ 0.00000 0.00193 0.00524 -0.06375 0.00000
|
|
261 7PX 0.36557 0.00000 0.00000 0.00000 0.05110
|
|
262 7PY 0.00000 0.01819 0.18870 -0.24111 0.00000
|
|
263 7PZ 0.00000 -0.21014 -0.05277 0.58614 0.00000
|
|
264 8PX -0.22886 0.00000 0.00000 0.00000 1.54375
|
|
265 8PY 0.00000 -9.66563 -1.12687 0.39607 0.00000
|
|
266 8PZ 0.00000 -4.03953 1.91847 -4.53835 0.00000
|
|
267 9PX 1.61056 0.00000 0.00000 0.00000 3.25820
|
|
268 9PY 0.00000 1.56733 -0.77593 -3.15857 0.00000
|
|
269 9PZ 0.00000 -0.81526 -2.70914 3.21583 0.00000
|
|
270 10D 0 0.00000 -0.00571 0.00899 0.00749 0.00000
|
|
271 10D+1 -0.00357 0.00000 0.00000 0.00000 -0.01506
|
|
272 10D-1 0.00000 -0.01483 0.00038 0.00699 0.00000
|
|
273 10D+2 0.00000 0.00474 -0.00027 -0.01324 0.00000
|
|
274 10D-2 0.03655 0.00000 0.00000 0.00000 0.00991
|
|
275 11D 0 0.00000 0.04678 -0.10053 0.00845 0.00000
|
|
276 11D+1 0.03040 0.00000 0.00000 0.00000 0.08247
|
|
277 11D-1 0.00000 0.11532 -0.02349 -0.51324 0.00000
|
|
278 11D+2 0.00000 -0.34839 -0.09316 -0.11975 0.00000
|
|
279 11D-2 -0.40073 0.00000 0.00000 0.00000 -0.20249
|
|
280 12D 0 0.00000 1.17068 -0.54765 0.85658 0.00000
|
|
281 12D+1 0.99566 0.00000 0.00000 0.00000 1.89675
|
|
282 12D-1 0.00000 0.32825 0.76420 -0.96412 0.00000
|
|
283 12D+2 0.00000 0.45989 -0.89363 0.71276 0.00000
|
|
284 12D-2 -0.25334 0.00000 0.00000 0.00000 -0.28985
|
|
285 13F 0 0.00000 -0.01679 -0.00155 -0.03665 0.00000
|
|
286 13F+1 -0.00136 0.00000 0.00000 0.00000 -0.02012
|
|
287 13F-1 0.00000 -0.00775 -0.00715 0.00365 0.00000
|
|
288 13F+2 0.00000 0.00231 -0.01721 -0.02271 0.00000
|
|
289 13F-2 0.01275 0.00000 0.00000 0.00000 0.02176
|
|
290 13F+3 0.01370 0.00000 0.00000 0.00000 -0.03359
|
|
291 13F-3 0.00000 0.04479 0.02721 0.03651 0.00000
|
|
292 14F 0 0.00000 1.54178 -0.10605 0.39405 0.00000
|
|
293 14F+1 0.01040 0.00000 0.00000 0.00000 0.37652
|
|
294 14F-1 0.00000 -0.75505 1.10266 -1.10005 0.00000
|
|
295 14F+2 0.00000 -0.38491 0.43025 -0.46998 0.00000
|
|
296 14F-2 -0.05122 0.00000 0.00000 0.00000 -0.29547
|
|
297 14F+3 -0.48751 0.00000 0.00000 0.00000 0.37039
|
|
298 14F-3 0.00000 -0.71750 -0.04884 -0.45252 0.00000
|
|
299 6 H 1S 0.00000 -0.01397 0.00917 -0.03670 0.00000
|
|
300 2S 0.00000 1.35031 -0.67488 -0.63849 0.00000
|
|
301 3S 0.00000 -25.39442 -6.22683 2.56315 0.00000
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|
302 4S 0.00000 8.13372 -8.22781 20.63364 0.00000
|
|
303 5S 0.00000 -0.14690 -0.11328 0.05299 0.00000
|
|
304 6PX 0.04558 0.00000 0.00000 0.00000 0.00830
|
|
305 6PY 0.00000 0.01547 0.00286 -0.02593 0.00000
|
|
306 6PZ 0.00000 -0.00193 0.00524 -0.06375 0.00000
|
|
307 7PX -0.36557 0.00000 0.00000 0.00000 -0.05110
|
|
308 7PY 0.00000 0.01819 -0.18870 0.24111 0.00000
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|
309 7PZ 0.00000 0.21014 -0.05277 0.58614 0.00000
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|
310 8PX 0.22886 0.00000 0.00000 0.00000 -1.54375
|
|
311 8PY 0.00000 -9.66563 1.12687 -0.39607 0.00000
|
|
312 8PZ 0.00000 4.03953 1.91847 -4.53835 0.00000
|
|
313 9PX -1.61056 0.00000 0.00000 0.00000 -3.25820
|
|
314 9PY 0.00000 1.56733 0.77593 3.15857 0.00000
|
|
315 9PZ 0.00000 0.81526 -2.70914 3.21583 0.00000
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|
316 10D 0 0.00000 0.00571 0.00899 0.00749 0.00000
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|
317 10D+1 0.00357 0.00000 0.00000 0.00000 0.01506
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|
318 10D-1 0.00000 -0.01483 -0.00038 -0.00699 0.00000
|
|
319 10D+2 0.00000 -0.00474 -0.00027 -0.01324 0.00000
|
|
320 10D-2 0.03655 0.00000 0.00000 0.00000 0.00991
|
|
321 11D 0 0.00000 -0.04678 -0.10053 0.00845 0.00000
|
|
322 11D+1 -0.03040 0.00000 0.00000 0.00000 -0.08247
|
|
323 11D-1 0.00000 0.11532 0.02349 0.51324 0.00000
|
|
324 11D+2 0.00000 0.34839 -0.09316 -0.11975 0.00000
|
|
325 11D-2 -0.40073 0.00000 0.00000 0.00000 -0.20249
|
|
326 12D 0 0.00000 -1.17068 -0.54765 0.85658 0.00000
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|
327 12D+1 -0.99566 0.00000 0.00000 0.00000 -1.89675
|
|
328 12D-1 0.00000 0.32825 -0.76420 0.96412 0.00000
|
|
329 12D+2 0.00000 -0.45989 -0.89363 0.71276 0.00000
|
|
330 12D-2 -0.25334 0.00000 0.00000 0.00000 -0.28985
|
|
331 13F 0 0.00000 0.01679 -0.00155 -0.03665 0.00000
|
|
332 13F+1 0.00136 0.00000 0.00000 0.00000 0.02012
|
|
333 13F-1 0.00000 -0.00775 0.00715 -0.00365 0.00000
|
|
334 13F+2 0.00000 -0.00231 -0.01721 -0.02271 0.00000
|
|
335 13F-2 0.01275 0.00000 0.00000 0.00000 0.02176
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|
336 13F+3 -0.01370 0.00000 0.00000 0.00000 0.03359
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|
337 13F-3 0.00000 0.04479 -0.02721 -0.03651 0.00000
|
|
338 14F 0 0.00000 -1.54178 -0.10605 0.39405 0.00000
|
|
339 14F+1 -0.01040 0.00000 0.00000 0.00000 -0.37652
|
|
340 14F-1 0.00000 -0.75505 -1.10266 1.10005 0.00000
|
|
341 14F+2 0.00000 0.38491 0.43025 -0.46998 0.00000
|
|
342 14F-2 -0.05122 0.00000 0.00000 0.00000 -0.29547
|
|
343 14F+3 0.48751 0.00000 0.00000 0.00000 -0.37039
|
|
344 14F-3 0.00000 -0.71750 0.04884 0.45252 0.00000
|
|
166 167 168 169 170
|
|
(B3U)--V (B1U)--V (AG)--V (B2U)--V (B3G)--V
|
|
Eigenvalues -- 2.65081 2.69336 2.69594 2.72196 2.72494
|
|
1 1 C 1S 0.00000 0.03085 0.00310 0.00000 0.00000
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|
2 2S 0.00000 -0.10984 -0.09473 0.00000 0.00000
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|
3 3S 0.00000 -1.28974 -1.75145 0.00000 0.00000
|
|
4 4S 0.00000 15.28926 4.76922 0.00000 0.00000
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|
5 5S 0.00000 48.13401 25.95394 0.00000 0.00000
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|
6 6S 0.00000 14.08770 2.52405 0.00000 0.00000
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|
7 7PX -0.09339 0.00000 0.00000 0.00000 0.00000
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|
8 7PY 0.00000 0.00000 0.00000 0.14153 -0.04608
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|
9 7PZ 0.00000 0.04375 0.00878 0.00000 0.00000
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|
10 8PX -0.91984 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 -0.37999 -1.27283
|
|
12 8PZ 0.00000 0.17665 -0.87490 0.00000 0.00000
|
|
13 9PX 6.30490 0.00000 0.00000 0.00000 0.00000
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|
14 9PY 0.00000 0.00000 0.00000 -15.03674 23.27890
|
|
15 9PZ 0.00000 -13.06929 8.55080 0.00000 0.00000
|
|
16 10PX 2.97339 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 -7.69140 11.56816
|
|
18 10PZ 0.00000 -14.89642 5.73563 0.00000 0.00000
|
|
19 11PX 0.08757 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 -0.16054 -2.14155
|
|
21 11PZ 0.00000 -2.15365 0.44889 0.00000 0.00000
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|
22 12D 0 0.00000 -0.04445 -0.02202 0.00000 0.00000
|
|
23 12D+1 -0.04214 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 -0.03867 0.03269
|
|
25 12D+2 0.00000 0.02764 0.02545 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.47430 0.15005 0.00000 0.00000
|
|
28 13D+1 0.37266 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 -0.45986 0.15828
|
|
30 13D+2 0.00000 0.08969 0.44908 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 8.80551 -1.80600 0.00000 0.00000
|
|
33 14D+1 2.73524 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 -8.29096 -19.27669
|
|
35 14D+2 0.00000 -0.56670 -5.56310 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 1.19425 -0.78272 0.00000 0.00000
|
|
38 15D+1 0.46359 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 -0.96187 4.09669
|
|
40 15D+2 0.00000 -1.59472 -1.32798 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 -0.00047 0.01369 0.00000 0.00000
|
|
43 16F+1 -0.00401 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 -0.05146 -0.02430
|
|
45 16F+2 0.00000 -0.02698 0.00457 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.01757 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.06533 -0.05091
|
|
49 17F 0 0.00000 -0.80130 -0.57924 0.00000 0.00000
|
|
50 17F+1 0.03047 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 -0.64453 1.98497
|
|
52 17F+2 0.00000 0.39197 -1.08145 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 -1.27966 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 -0.72229 -0.09537
|
|
56 18F 0 0.00000 -4.58585 -1.55397 0.00000 0.00000
|
|
57 18F+1 -0.58805 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 -1.51952 1.89130
|
|
59 18F+2 0.00000 -1.93846 -1.13466 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 -1.04872 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 -0.47482 1.15568
|
|
63 19G 0 0.00000 -0.03999 -0.05050 0.00000 0.00000
|
|
64 19G+1 -0.00012 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.04756 -0.12017
|
|
66 19G+2 0.00000 0.08178 -0.08125 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 -0.01040 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.01025 -0.12780
|
|
70 19G+4 0.00000 0.04863 -0.03534 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.42914 -0.63591 0.00000 0.00000
|
|
73 20G+1 -0.34099 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 -1.97958 -1.05837
|
|
75 20G+2 0.00000 -1.71250 -0.38381 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 -1.00862 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 -0.58383 0.54445
|
|
79 20G+4 0.00000 -0.41793 0.55732 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 2 C 1S 0.00000 -0.03085 0.00310 0.00000 0.00000
|
|
82 2S 0.00000 0.10984 -0.09473 0.00000 0.00000
|
|
83 3S 0.00000 1.28974 -1.75145 0.00000 0.00000
|
|
84 4S 0.00000 -15.28926 4.76922 0.00000 0.00000
|
|
85 5S 0.00000 -48.13401 25.95394 0.00000 0.00000
|
|
86 6S 0.00000 -14.08770 2.52405 0.00000 0.00000
|
|
87 7PX -0.09339 0.00000 0.00000 0.00000 0.00000
|
|
88 7PY 0.00000 0.00000 0.00000 0.14153 0.04608
|
|
89 7PZ 0.00000 0.04375 -0.00878 0.00000 0.00000
|
|
90 8PX -0.91984 0.00000 0.00000 0.00000 0.00000
|
|
91 8PY 0.00000 0.00000 0.00000 -0.37999 1.27283
|
|
92 8PZ 0.00000 0.17665 0.87490 0.00000 0.00000
|
|
93 9PX 6.30490 0.00000 0.00000 0.00000 0.00000
|
|
94 9PY 0.00000 0.00000 0.00000 -15.03674 -23.27890
|
|
95 9PZ 0.00000 -13.06929 -8.55080 0.00000 0.00000
|
|
96 10PX 2.97339 0.00000 0.00000 0.00000 0.00000
|
|
97 10PY 0.00000 0.00000 0.00000 -7.69140 -11.56816
|
|
98 10PZ 0.00000 -14.89642 -5.73563 0.00000 0.00000
|
|
99 11PX 0.08757 0.00000 0.00000 0.00000 0.00000
|
|
100 11PY 0.00000 0.00000 0.00000 -0.16054 2.14155
|
|
101 11PZ 0.00000 -2.15365 -0.44889 0.00000 0.00000
|
|
102 12D 0 0.00000 0.04445 -0.02202 0.00000 0.00000
|
|
103 12D+1 0.04214 0.00000 0.00000 0.00000 0.00000
|
|
104 12D-1 0.00000 0.00000 0.00000 0.03867 0.03269
|
|
105 12D+2 0.00000 -0.02764 0.02545 0.00000 0.00000
|
|
106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 13D 0 0.00000 -0.47430 0.15005 0.00000 0.00000
|
|
108 13D+1 -0.37266 0.00000 0.00000 0.00000 0.00000
|
|
109 13D-1 0.00000 0.00000 0.00000 0.45986 0.15828
|
|
110 13D+2 0.00000 -0.08969 0.44908 0.00000 0.00000
|
|
111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 14D 0 0.00000 -8.80551 -1.80600 0.00000 0.00000
|
|
113 14D+1 -2.73524 0.00000 0.00000 0.00000 0.00000
|
|
114 14D-1 0.00000 0.00000 0.00000 8.29096 -19.27669
|
|
115 14D+2 0.00000 0.56670 -5.56310 0.00000 0.00000
|
|
116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 15D 0 0.00000 -1.19425 -0.78272 0.00000 0.00000
|
|
118 15D+1 -0.46359 0.00000 0.00000 0.00000 0.00000
|
|
119 15D-1 0.00000 0.00000 0.00000 0.96187 4.09669
|
|
120 15D+2 0.00000 1.59472 -1.32798 0.00000 0.00000
|
|
121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 16F 0 0.00000 -0.00047 -0.01369 0.00000 0.00000
|
|
123 16F+1 -0.00401 0.00000 0.00000 0.00000 0.00000
|
|
124 16F-1 0.00000 0.00000 0.00000 -0.05146 0.02430
|
|
125 16F+2 0.00000 -0.02698 -0.00457 0.00000 0.00000
|
|
126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 16F+3 0.01757 0.00000 0.00000 0.00000 0.00000
|
|
128 16F-3 0.00000 0.00000 0.00000 0.06533 0.05091
|
|
129 17F 0 0.00000 -0.80130 0.57924 0.00000 0.00000
|
|
130 17F+1 0.03047 0.00000 0.00000 0.00000 0.00000
|
|
131 17F-1 0.00000 0.00000 0.00000 -0.64453 -1.98497
|
|
132 17F+2 0.00000 0.39197 1.08145 0.00000 0.00000
|
|
133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 17F+3 -1.27966 0.00000 0.00000 0.00000 0.00000
|
|
135 17F-3 0.00000 0.00000 0.00000 -0.72229 0.09537
|
|
136 18F 0 0.00000 -4.58585 1.55397 0.00000 0.00000
|
|
137 18F+1 -0.58805 0.00000 0.00000 0.00000 0.00000
|
|
138 18F-1 0.00000 0.00000 0.00000 -1.51952 -1.89130
|
|
139 18F+2 0.00000 -1.93846 1.13466 0.00000 0.00000
|
|
140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 18F+3 -1.04872 0.00000 0.00000 0.00000 0.00000
|
|
142 18F-3 0.00000 0.00000 0.00000 -0.47482 -1.15568
|
|
143 19G 0 0.00000 0.03999 -0.05050 0.00000 0.00000
|
|
144 19G+1 0.00012 0.00000 0.00000 0.00000 0.00000
|
|
145 19G-1 0.00000 0.00000 0.00000 -0.04756 -0.12017
|
|
146 19G+2 0.00000 -0.08178 -0.08125 0.00000 0.00000
|
|
147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 19G+3 0.01040 0.00000 0.00000 0.00000 0.00000
|
|
149 19G-3 0.00000 0.00000 0.00000 -0.01025 -0.12780
|
|
150 19G+4 0.00000 -0.04863 -0.03534 0.00000 0.00000
|
|
151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 20G 0 0.00000 -0.42914 -0.63591 0.00000 0.00000
|
|
153 20G+1 0.34099 0.00000 0.00000 0.00000 0.00000
|
|
154 20G-1 0.00000 0.00000 0.00000 1.97958 -1.05837
|
|
155 20G+2 0.00000 1.71250 -0.38381 0.00000 0.00000
|
|
156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 20G+3 1.00862 0.00000 0.00000 0.00000 0.00000
|
|
158 20G-3 0.00000 0.00000 0.00000 0.58383 0.54445
|
|
159 20G+4 0.00000 0.41793 0.55732 0.00000 0.00000
|
|
160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 3 H 1S 0.00000 0.01733 0.04744 0.01641 0.02841
|
|
162 2S 0.00000 -0.23023 -1.26825 -1.49531 -0.30714
|
|
163 3S 0.00000 -3.46414 -12.34132 18.52569 1.26120
|
|
164 4S 0.00000 -0.16895 -7.70475 10.69102 -21.28546
|
|
165 5S 0.00000 0.50977 -0.22828 0.34093 0.85838
|
|
166 6PX 0.01226 0.00000 0.00000 0.00000 0.00000
|
|
167 6PY 0.00000 -0.03132 -0.04467 0.02850 -0.00689
|
|
168 6PZ 0.00000 -0.00002 -0.00483 -0.01445 -0.02189
|
|
169 7PX -0.07555 0.00000 0.00000 0.00000 0.00000
|
|
170 7PY 0.00000 0.37434 0.77969 0.04449 0.37290
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|
171 7PZ 0.00000 -0.03820 0.34330 0.37039 0.31453
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|
172 8PX -3.98013 0.00000 0.00000 0.00000 0.00000
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|
173 8PY 0.00000 -0.54342 1.28289 -8.96555 2.15010
|
|
174 8PZ 0.00000 -2.51483 1.38492 -1.25191 4.04848
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|
175 9PX -1.14913 0.00000 0.00000 0.00000 0.00000
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|
176 9PY 0.00000 -0.62977 0.31018 -2.57666 3.35439
|
|
177 9PZ 0.00000 -0.81986 0.49388 -0.77301 2.07378
|
|
178 10D 0 0.00000 0.00343 -0.00595 0.00821 0.01618
|
|
179 10D+1 -0.02414 0.00000 0.00000 0.00000 0.00000
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|
180 10D-1 0.00000 0.00193 -0.01503 -0.01409 -0.00857
|
|
181 10D+2 0.00000 0.00419 0.00938 0.02596 0.00339
|
|
182 10D-2 -0.03287 0.00000 0.00000 0.00000 0.00000
|
|
183 11D 0 0.00000 0.06981 0.28516 -0.31302 -0.10821
|
|
184 11D+1 0.50137 0.00000 0.00000 0.00000 0.00000
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|
185 11D-1 0.00000 -0.05499 0.06011 0.18492 -0.35573
|
|
186 11D+2 0.00000 0.02533 0.15227 -0.71473 0.20109
|
|
187 11D-2 0.69483 0.00000 0.00000 0.00000 0.00000
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188 12D 0 0.00000 1.60276 0.63357 -0.60347 -0.87545
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189 12D+1 0.66687 0.00000 0.00000 0.00000 0.00000
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190 12D-1 0.00000 -0.56884 0.59994 0.44025 0.11625
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|
191 12D+2 0.00000 -0.56379 -0.56030 -0.44294 0.13494
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|
192 12D-2 0.70821 0.00000 0.00000 0.00000 0.00000
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|
193 13F 0 0.00000 0.01248 -0.00337 0.01008 -0.02943
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194 13F+1 -0.01847 0.00000 0.00000 0.00000 0.00000
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|
195 13F-1 0.00000 0.00078 -0.01893 0.00818 0.00521
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|
196 13F+2 0.00000 0.00034 0.00935 0.04146 -0.03515
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|
197 13F-2 -0.04628 0.00000 0.00000 0.00000 0.00000
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|
198 13F+3 0.03338 0.00000 0.00000 0.00000 0.00000
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|
199 13F-3 0.00000 0.00834 0.00243 0.05006 0.01732
|
|
200 14F 0 0.00000 -0.71958 -0.17436 -0.21066 0.59380
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|
201 14F+1 0.16889 0.00000 0.00000 0.00000 0.00000
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|
202 14F-1 0.00000 0.44092 -0.72934 -0.09847 -0.36124
|
|
203 14F+2 0.00000 -0.16579 0.12493 -0.24248 0.88893
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|
204 14F-2 -0.14401 0.00000 0.00000 0.00000 0.00000
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|
205 14F+3 -0.06952 0.00000 0.00000 0.00000 0.00000
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|
206 14F-3 0.00000 -0.05616 0.13717 -0.38366 0.12643
|
|
207 4 H 1S 0.00000 0.01733 0.04744 -0.01641 -0.02841
|
|
208 2S 0.00000 -0.23023 -1.26825 1.49531 0.30714
|
|
209 3S 0.00000 -3.46414 -12.34132 -18.52569 -1.26120
|
|
210 4S 0.00000 -0.16895 -7.70475 -10.69102 21.28546
|
|
211 5S 0.00000 0.50977 -0.22828 -0.34093 -0.85838
|
|
212 6PX 0.01226 0.00000 0.00000 0.00000 0.00000
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|
213 6PY 0.00000 0.03132 0.04467 0.02850 -0.00689
|
|
214 6PZ 0.00000 -0.00002 -0.00483 0.01445 0.02189
|
|
215 7PX -0.07555 0.00000 0.00000 0.00000 0.00000
|
|
216 7PY 0.00000 -0.37434 -0.77969 0.04449 0.37290
|
|
217 7PZ 0.00000 -0.03820 0.34330 -0.37039 -0.31453
|
|
218 8PX -3.98013 0.00000 0.00000 0.00000 0.00000
|
|
219 8PY 0.00000 0.54342 -1.28289 -8.96555 2.15010
|
|
220 8PZ 0.00000 -2.51483 1.38492 1.25191 -4.04848
|
|
221 9PX -1.14913 0.00000 0.00000 0.00000 0.00000
|
|
222 9PY 0.00000 0.62977 -0.31018 -2.57666 3.35439
|
|
223 9PZ 0.00000 -0.81986 0.49388 0.77301 -2.07378
|
|
224 10D 0 0.00000 0.00343 -0.00595 -0.00821 -0.01618
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|
225 10D+1 -0.02414 0.00000 0.00000 0.00000 0.00000
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|
226 10D-1 0.00000 -0.00193 0.01503 -0.01409 -0.00857
|
|
227 10D+2 0.00000 0.00419 0.00938 -0.02596 -0.00339
|
|
228 10D-2 0.03287 0.00000 0.00000 0.00000 0.00000
|
|
229 11D 0 0.00000 0.06981 0.28516 0.31302 0.10821
|
|
230 11D+1 0.50137 0.00000 0.00000 0.00000 0.00000
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|
231 11D-1 0.00000 0.05499 -0.06011 0.18492 -0.35573
|
|
232 11D+2 0.00000 0.02533 0.15227 0.71473 -0.20109
|
|
233 11D-2 -0.69483 0.00000 0.00000 0.00000 0.00000
|
|
234 12D 0 0.00000 1.60276 0.63357 0.60347 0.87545
|
|
235 12D+1 0.66687 0.00000 0.00000 0.00000 0.00000
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|
236 12D-1 0.00000 0.56884 -0.59994 0.44025 0.11625
|
|
237 12D+2 0.00000 -0.56379 -0.56030 0.44294 -0.13494
|
|
238 12D-2 -0.70821 0.00000 0.00000 0.00000 0.00000
|
|
239 13F 0 0.00000 0.01248 -0.00337 -0.01008 0.02943
|
|
240 13F+1 -0.01847 0.00000 0.00000 0.00000 0.00000
|
|
241 13F-1 0.00000 -0.00078 0.01893 0.00818 0.00521
|
|
242 13F+2 0.00000 0.00034 0.00935 -0.04146 0.03515
|
|
243 13F-2 0.04628 0.00000 0.00000 0.00000 0.00000
|
|
244 13F+3 0.03338 0.00000 0.00000 0.00000 0.00000
|
|
245 13F-3 0.00000 -0.00834 -0.00243 0.05006 0.01732
|
|
246 14F 0 0.00000 -0.71958 -0.17436 0.21066 -0.59380
|
|
247 14F+1 0.16889 0.00000 0.00000 0.00000 0.00000
|
|
248 14F-1 0.00000 -0.44092 0.72934 -0.09847 -0.36124
|
|
249 14F+2 0.00000 -0.16579 0.12493 0.24248 -0.88893
|
|
250 14F-2 0.14401 0.00000 0.00000 0.00000 0.00000
|
|
251 14F+3 -0.06952 0.00000 0.00000 0.00000 0.00000
|
|
252 14F-3 0.00000 0.05616 -0.13717 -0.38366 0.12643
|
|
253 5 H 1S 0.00000 -0.01733 0.04744 0.01641 -0.02841
|
|
254 2S 0.00000 0.23023 -1.26825 -1.49531 0.30714
|
|
255 3S 0.00000 3.46414 -12.34132 18.52569 -1.26120
|
|
256 4S 0.00000 0.16895 -7.70475 10.69102 21.28546
|
|
257 5S 0.00000 -0.50977 -0.22828 0.34093 -0.85838
|
|
258 6PX 0.01226 0.00000 0.00000 0.00000 0.00000
|
|
259 6PY 0.00000 0.03132 -0.04467 0.02850 0.00689
|
|
260 6PZ 0.00000 -0.00002 0.00483 0.01445 -0.02189
|
|
261 7PX -0.07555 0.00000 0.00000 0.00000 0.00000
|
|
262 7PY 0.00000 -0.37434 0.77969 0.04449 -0.37290
|
|
263 7PZ 0.00000 -0.03820 -0.34330 -0.37039 0.31453
|
|
264 8PX -3.98013 0.00000 0.00000 0.00000 0.00000
|
|
265 8PY 0.00000 0.54342 1.28289 -8.96555 -2.15010
|
|
266 8PZ 0.00000 -2.51483 -1.38492 1.25191 4.04848
|
|
267 9PX -1.14913 0.00000 0.00000 0.00000 0.00000
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|
268 9PY 0.00000 0.62977 0.31018 -2.57666 -3.35439
|
|
269 9PZ 0.00000 -0.81986 -0.49388 0.77301 2.07378
|
|
270 10D 0 0.00000 -0.00343 -0.00595 0.00821 -0.01618
|
|
271 10D+1 0.02414 0.00000 0.00000 0.00000 0.00000
|
|
272 10D-1 0.00000 0.00193 0.01503 0.01409 -0.00857
|
|
273 10D+2 0.00000 -0.00419 0.00938 0.02596 -0.00339
|
|
274 10D-2 -0.03287 0.00000 0.00000 0.00000 0.00000
|
|
275 11D 0 0.00000 -0.06981 0.28516 -0.31302 0.10821
|
|
276 11D+1 -0.50137 0.00000 0.00000 0.00000 0.00000
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|
277 11D-1 0.00000 -0.05499 -0.06011 -0.18492 -0.35573
|
|
278 11D+2 0.00000 -0.02533 0.15227 -0.71473 -0.20109
|
|
279 11D-2 0.69483 0.00000 0.00000 0.00000 0.00000
|
|
280 12D 0 0.00000 -1.60276 0.63357 -0.60347 0.87545
|
|
281 12D+1 -0.66687 0.00000 0.00000 0.00000 0.00000
|
|
282 12D-1 0.00000 -0.56884 -0.59994 -0.44025 0.11625
|
|
283 12D+2 0.00000 0.56379 -0.56030 -0.44294 -0.13494
|
|
284 12D-2 0.70821 0.00000 0.00000 0.00000 0.00000
|
|
285 13F 0 0.00000 0.01248 0.00337 -0.01008 -0.02943
|
|
286 13F+1 -0.01847 0.00000 0.00000 0.00000 0.00000
|
|
287 13F-1 0.00000 -0.00078 -0.01893 0.00818 -0.00521
|
|
288 13F+2 0.00000 0.00034 -0.00935 -0.04146 -0.03515
|
|
289 13F-2 0.04628 0.00000 0.00000 0.00000 0.00000
|
|
290 13F+3 0.03338 0.00000 0.00000 0.00000 0.00000
|
|
291 13F-3 0.00000 -0.00834 0.00243 0.05006 -0.01732
|
|
292 14F 0 0.00000 -0.71958 0.17436 0.21066 0.59380
|
|
293 14F+1 0.16889 0.00000 0.00000 0.00000 0.00000
|
|
294 14F-1 0.00000 -0.44092 -0.72934 -0.09847 0.36124
|
|
295 14F+2 0.00000 -0.16579 -0.12493 0.24248 0.88893
|
|
296 14F-2 0.14401 0.00000 0.00000 0.00000 0.00000
|
|
297 14F+3 -0.06952 0.00000 0.00000 0.00000 0.00000
|
|
298 14F-3 0.00000 0.05616 0.13717 -0.38366 -0.12643
|
|
299 6 H 1S 0.00000 -0.01733 0.04744 -0.01641 0.02841
|
|
300 2S 0.00000 0.23023 -1.26825 1.49531 -0.30714
|
|
301 3S 0.00000 3.46414 -12.34132 -18.52569 1.26120
|
|
302 4S 0.00000 0.16895 -7.70475 -10.69102 -21.28546
|
|
303 5S 0.00000 -0.50977 -0.22828 -0.34093 0.85838
|
|
304 6PX 0.01226 0.00000 0.00000 0.00000 0.00000
|
|
305 6PY 0.00000 -0.03132 0.04467 0.02850 0.00689
|
|
306 6PZ 0.00000 -0.00002 0.00483 -0.01445 0.02189
|
|
307 7PX -0.07555 0.00000 0.00000 0.00000 0.00000
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|
308 7PY 0.00000 0.37434 -0.77969 0.04449 -0.37290
|
|
309 7PZ 0.00000 -0.03820 -0.34330 0.37039 -0.31453
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|
310 8PX -3.98013 0.00000 0.00000 0.00000 0.00000
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|
311 8PY 0.00000 -0.54342 -1.28289 -8.96555 -2.15010
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|
312 8PZ 0.00000 -2.51483 -1.38492 -1.25191 -4.04848
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|
313 9PX -1.14913 0.00000 0.00000 0.00000 0.00000
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|
314 9PY 0.00000 -0.62977 -0.31018 -2.57666 -3.35439
|
|
315 9PZ 0.00000 -0.81986 -0.49388 -0.77301 -2.07378
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|
316 10D 0 0.00000 -0.00343 -0.00595 -0.00821 0.01618
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|
317 10D+1 0.02414 0.00000 0.00000 0.00000 0.00000
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|
318 10D-1 0.00000 -0.00193 -0.01503 0.01409 -0.00857
|
|
319 10D+2 0.00000 -0.00419 0.00938 -0.02596 0.00339
|
|
320 10D-2 0.03287 0.00000 0.00000 0.00000 0.00000
|
|
321 11D 0 0.00000 -0.06981 0.28516 0.31302 -0.10821
|
|
322 11D+1 -0.50137 0.00000 0.00000 0.00000 0.00000
|
|
323 11D-1 0.00000 0.05499 0.06011 -0.18492 -0.35573
|
|
324 11D+2 0.00000 -0.02533 0.15227 0.71473 0.20109
|
|
325 11D-2 -0.69483 0.00000 0.00000 0.00000 0.00000
|
|
326 12D 0 0.00000 -1.60276 0.63357 0.60347 -0.87545
|
|
327 12D+1 -0.66687 0.00000 0.00000 0.00000 0.00000
|
|
328 12D-1 0.00000 0.56884 0.59994 -0.44025 0.11625
|
|
329 12D+2 0.00000 0.56379 -0.56030 0.44294 0.13494
|
|
330 12D-2 -0.70821 0.00000 0.00000 0.00000 0.00000
|
|
331 13F 0 0.00000 0.01248 0.00337 0.01008 0.02943
|
|
332 13F+1 -0.01847 0.00000 0.00000 0.00000 0.00000
|
|
333 13F-1 0.00000 0.00078 0.01893 0.00818 -0.00521
|
|
334 13F+2 0.00000 0.00034 -0.00935 0.04146 0.03515
|
|
335 13F-2 -0.04628 0.00000 0.00000 0.00000 0.00000
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|
336 13F+3 0.03338 0.00000 0.00000 0.00000 0.00000
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|
337 13F-3 0.00000 0.00834 -0.00243 0.05006 -0.01732
|
|
338 14F 0 0.00000 -0.71958 0.17436 -0.21066 -0.59380
|
|
339 14F+1 0.16889 0.00000 0.00000 0.00000 0.00000
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|
340 14F-1 0.00000 0.44092 0.72934 -0.09847 0.36124
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|
341 14F+2 0.00000 -0.16579 -0.12493 -0.24248 -0.88893
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|
342 14F-2 -0.14401 0.00000 0.00000 0.00000 0.00000
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|
343 14F+3 -0.06952 0.00000 0.00000 0.00000 0.00000
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|
344 14F-3 0.00000 -0.05616 -0.13717 -0.38366 -0.12643
|
|
171 172 173 174 175
|
|
(B2G)--V (B1G)--V (B3G)--V (AG)--V (AU)--V
|
|
Eigenvalues -- 2.80450 2.81110 2.85662 2.87638 2.89959
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.00822 0.00000
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|
2 2S 0.00000 0.00000 0.00000 -0.00400 0.00000
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|
3 3S 0.00000 0.00000 0.00000 -1.08674 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 9.60509 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 3.59151 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.05226 0.00000
|
|
7 7PX 0.00380 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 -0.04315 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 -0.10136 0.00000
|
|
10 8PX 0.15001 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.81421 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.26060 0.00000
|
|
13 9PX -3.83386 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 -4.71757 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 1.39568 0.00000
|
|
16 10PX -1.51810 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 -21.24673 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.34380 0.00000
|
|
19 11PX -0.02037 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 -1.71324 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 -0.04959 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 -0.02156 0.00000
|
|
23 12D+1 0.01280 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.06625 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 -0.00258 0.00000
|
|
26 12D-2 0.00000 -0.01058 0.00000 0.00000 -0.05346
|
|
27 13D 0 0.00000 0.00000 0.00000 -0.10855 0.00000
|
|
28 13D+1 -0.16588 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.43220 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 -0.11096 0.00000
|
|
31 13D-2 0.00000 -0.06294 0.00000 0.00000 0.49555
|
|
32 14D 0 0.00000 0.00000 0.00000 -3.52755 0.00000
|
|
33 14D+1 8.52659 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 -27.97891 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 -2.15595 0.00000
|
|
36 14D-2 0.00000 5.25367 0.00000 0.00000 6.06866
|
|
37 15D 0 0.00000 0.00000 0.00000 -0.50412 0.00000
|
|
38 15D+1 0.74816 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 1.21324 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 -0.16628 0.00000
|
|
41 15D-2 0.00000 0.06537 0.00000 0.00000 -0.97045
|
|
42 16F 0 0.00000 0.00000 0.00000 -0.03770 0.00000
|
|
43 16F+1 0.00470 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 -0.03197 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00634 0.00000
|
|
46 16F-2 0.00000 -0.04186 0.00000 0.00000 -0.01069
|
|
47 16F+3 0.03569 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 -0.03152 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.07640 0.00000
|
|
50 17F+1 -0.03050 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 1.60682 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 -0.42819 0.00000
|
|
53 17F-2 0.00000 1.49810 0.00000 0.00000 1.12598
|
|
54 17F+3 -0.89682 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 1.04568 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 -0.61471 0.00000
|
|
57 18F+1 -1.47899 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 4.57863 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 -0.26472 0.00000
|
|
60 18F-2 0.00000 2.62635 0.00000 0.00000 1.37735
|
|
61 18F+3 -2.65529 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 5.07678 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 -0.10947 0.00000
|
|
64 19G+1 0.05762 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.05577 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.03557 0.00000
|
|
67 19G-2 0.00000 0.03671 0.00000 0.00000 -0.01819
|
|
68 19G+3 -0.03445 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.05082 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.02764 0.00000
|
|
71 19G-4 0.00000 0.00350 0.00000 0.00000 0.04611
|
|
72 20G 0 0.00000 0.00000 0.00000 1.16909 0.00000
|
|
73 20G+1 -0.36928 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.52119 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 -0.01552 0.00000
|
|
76 20G-2 0.00000 0.37098 0.00000 0.00000 0.66812
|
|
77 20G+3 -0.42122 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.67557 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 -0.03593 0.00000
|
|
80 20G-4 0.00000 -0.71025 0.00000 0.00000 -1.26059
|
|
81 2 C 1S 0.00000 0.00000 0.00000 -0.00822 0.00000
|
|
82 2S 0.00000 0.00000 0.00000 -0.00400 0.00000
|
|
83 3S 0.00000 0.00000 0.00000 -1.08674 0.00000
|
|
84 4S 0.00000 0.00000 0.00000 9.60509 0.00000
|
|
85 5S 0.00000 0.00000 0.00000 3.59151 0.00000
|
|
86 6S 0.00000 0.00000 0.00000 0.05226 0.00000
|
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88 7PY 0.00000 0.00000 0.04315 0.00000 0.00000
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90 8PX -0.15001 0.00000 0.00000 0.00000 0.00000
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91 8PY 0.00000 0.00000 -0.81421 0.00000 0.00000
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92 8PZ 0.00000 0.00000 0.00000 -0.26060 0.00000
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93 9PX 3.83386 0.00000 0.00000 0.00000 0.00000
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94 9PY 0.00000 0.00000 4.71757 0.00000 0.00000
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95 9PZ 0.00000 0.00000 0.00000 -1.39568 0.00000
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96 10PX 1.51810 0.00000 0.00000 0.00000 0.00000
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97 10PY 0.00000 0.00000 21.24673 0.00000 0.00000
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98 10PZ 0.00000 0.00000 0.00000 -0.34380 0.00000
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99 11PX 0.02037 0.00000 0.00000 0.00000 0.00000
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100 11PY 0.00000 0.00000 1.71324 0.00000 0.00000
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104 12D-1 0.00000 0.00000 0.06625 0.00000 0.00000
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105 12D+2 0.00000 0.00000 0.00000 -0.00258 0.00000
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108 13D+1 -0.16588 0.00000 0.00000 0.00000 0.00000
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109 13D-1 0.00000 0.00000 0.43220 0.00000 0.00000
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110 13D+2 0.00000 0.00000 0.00000 -0.11096 0.00000
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111 13D-2 0.00000 -0.06294 0.00000 0.00000 -0.49555
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112 14D 0 0.00000 0.00000 0.00000 -3.52755 0.00000
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113 14D+1 8.52659 0.00000 0.00000 0.00000 0.00000
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114 14D-1 0.00000 0.00000 -27.97891 0.00000 0.00000
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115 14D+2 0.00000 0.00000 0.00000 -2.15595 0.00000
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116 14D-2 0.00000 5.25367 0.00000 0.00000 -6.06866
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117 15D 0 0.00000 0.00000 0.00000 -0.50412 0.00000
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118 15D+1 0.74816 0.00000 0.00000 0.00000 0.00000
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119 15D-1 0.00000 0.00000 1.21324 0.00000 0.00000
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120 15D+2 0.00000 0.00000 0.00000 -0.16628 0.00000
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121 15D-2 0.00000 0.06537 0.00000 0.00000 0.97045
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122 16F 0 0.00000 0.00000 0.00000 0.03770 0.00000
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123 16F+1 -0.00470 0.00000 0.00000 0.00000 0.00000
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124 16F-1 0.00000 0.00000 0.03197 0.00000 0.00000
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125 16F+2 0.00000 0.00000 0.00000 -0.00634 0.00000
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126 16F-2 0.00000 0.04186 0.00000 0.00000 -0.01069
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127 16F+3 -0.03569 0.00000 0.00000 0.00000 0.00000
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128 16F-3 0.00000 0.00000 0.03152 0.00000 0.00000
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129 17F 0 0.00000 0.00000 0.00000 -0.07640 0.00000
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130 17F+1 0.03050 0.00000 0.00000 0.00000 0.00000
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131 17F-1 0.00000 0.00000 -1.60682 0.00000 0.00000
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132 17F+2 0.00000 0.00000 0.00000 0.42819 0.00000
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133 17F-2 0.00000 -1.49810 0.00000 0.00000 1.12598
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134 17F+3 0.89682 0.00000 0.00000 0.00000 0.00000
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135 17F-3 0.00000 0.00000 -1.04568 0.00000 0.00000
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136 18F 0 0.00000 0.00000 0.00000 0.61471 0.00000
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137 18F+1 1.47899 0.00000 0.00000 0.00000 0.00000
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138 18F-1 0.00000 0.00000 -4.57863 0.00000 0.00000
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139 18F+2 0.00000 0.00000 0.00000 0.26472 0.00000
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140 18F-2 0.00000 -2.62635 0.00000 0.00000 1.37735
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141 18F+3 2.65529 0.00000 0.00000 0.00000 0.00000
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142 18F-3 0.00000 0.00000 -5.07678 0.00000 0.00000
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143 19G 0 0.00000 0.00000 0.00000 -0.10947 0.00000
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144 19G+1 0.05762 0.00000 0.00000 0.00000 0.00000
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145 19G-1 0.00000 0.00000 0.05577 0.00000 0.00000
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146 19G+2 0.00000 0.00000 0.00000 0.03557 0.00000
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147 19G-2 0.00000 0.03671 0.00000 0.00000 0.01819
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148 19G+3 -0.03445 0.00000 0.00000 0.00000 0.00000
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149 19G-3 0.00000 0.00000 0.05082 0.00000 0.00000
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150 19G+4 0.00000 0.00000 0.00000 0.02764 0.00000
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151 19G-4 0.00000 0.00350 0.00000 0.00000 -0.04611
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152 20G 0 0.00000 0.00000 0.00000 1.16909 0.00000
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153 20G+1 -0.36928 0.00000 0.00000 0.00000 0.00000
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154 20G-1 0.00000 0.00000 0.52119 0.00000 0.00000
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155 20G+2 0.00000 0.00000 0.00000 -0.01552 0.00000
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156 20G-2 0.00000 0.37098 0.00000 0.00000 -0.66812
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157 20G+3 -0.42122 0.00000 0.00000 0.00000 0.00000
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158 20G-3 0.00000 0.00000 0.67557 0.00000 0.00000
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159 20G+4 0.00000 0.00000 0.00000 -0.03593 0.00000
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160 20G-4 0.00000 -0.71025 0.00000 0.00000 1.26059
|
|
161 3 H 1S 0.00000 0.00000 -0.03388 0.00497 0.00000
|
|
162 2S 0.00000 0.00000 0.86744 0.05219 0.00000
|
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163 3S 0.00000 0.00000 28.60907 -4.90778 0.00000
|
|
164 4S 0.00000 0.00000 10.31343 -1.17621 0.00000
|
|
165 5S 0.00000 0.00000 0.94019 -0.02861 0.00000
|
|
166 6PX -0.00525 0.00249 0.00000 0.00000 -0.00339
|
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167 6PY 0.00000 0.00000 0.01575 0.00133 0.00000
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168 6PZ 0.00000 0.00000 0.02705 -0.01800 0.00000
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|
169 7PX 0.03191 -0.00209 0.00000 0.00000 0.09866
|
|
170 7PY 0.00000 0.00000 -0.54631 -0.03903 0.00000
|
|
171 7PZ 0.00000 0.00000 -0.52967 0.10928 0.00000
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|
172 8PX -3.74945 -4.75340 0.00000 0.00000 -5.27933
|
|
173 8PY 0.00000 0.00000 -2.37133 0.89055 0.00000
|
|
174 8PZ 0.00000 0.00000 -3.54291 2.86183 0.00000
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|
175 9PX -0.42874 -0.42060 0.00000 0.00000 -0.16028
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176 9PY 0.00000 0.00000 -0.68800 0.18625 0.00000
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177 9PZ 0.00000 0.00000 -1.47723 0.60056 0.00000
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178 10D 0 0.00000 0.00000 0.00085 0.00969 0.00000
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179 10D+1 0.02735 -0.00835 0.00000 0.00000 -0.01957
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180 10D-1 0.00000 0.00000 0.03083 0.01996 0.00000
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181 10D+2 0.00000 0.00000 -0.02147 0.00197 0.00000
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182 10D-2 -0.01859 -0.02234 0.00000 0.00000 -0.03719
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183 11D 0 0.00000 0.00000 0.35394 -0.18996 0.00000
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184 11D+1 -0.13177 0.25373 0.00000 0.00000 0.40048
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185 11D-1 0.00000 0.00000 -0.02793 -0.36376 0.00000
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186 11D+2 0.00000 0.00000 0.38120 0.11618 0.00000
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187 11D-2 0.36500 0.55013 0.00000 0.00000 0.71698
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188 12D 0 0.00000 0.00000 -0.28841 0.20267 0.00000
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189 12D+1 0.13085 -0.45152 0.00000 0.00000 0.43120
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190 12D-1 0.00000 0.00000 -1.57027 -0.63604 0.00000
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191 12D+2 0.00000 0.00000 -0.26713 0.15935 0.00000
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192 12D-2 -0.12559 0.63724 0.00000 0.00000 0.88398
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|
193 13F 0 0.00000 0.00000 -0.00108 0.02065 0.00000
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194 13F+1 -0.01416 -0.00177 0.00000 0.00000 -0.01350
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195 13F-1 0.00000 0.00000 -0.04944 0.01074 0.00000
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196 13F+2 0.00000 0.00000 -0.02037 -0.00836 0.00000
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|
197 13F-2 -0.03746 -0.03254 0.00000 0.00000 -0.03245
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|
198 13F+3 0.01766 0.04805 0.00000 0.00000 0.03537
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|
199 13F-3 0.00000 0.00000 -0.03812 -0.01188 0.00000
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|
200 14F 0 0.00000 0.00000 -0.39856 -0.51188 0.00000
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|
201 14F+1 0.40384 0.38750 0.00000 0.00000 0.11867
|
|
202 14F-1 0.00000 0.00000 0.29061 -0.10465 0.00000
|
|
203 14F+2 0.00000 0.00000 -0.24332 0.06550 0.00000
|
|
204 14F-2 0.57688 0.48047 0.00000 0.00000 0.19453
|
|
205 14F+3 -0.38434 -0.29971 0.00000 0.00000 0.01493
|
|
206 14F-3 0.00000 0.00000 0.18935 -0.31068 0.00000
|
|
207 4 H 1S 0.00000 0.00000 0.03388 0.00497 0.00000
|
|
208 2S 0.00000 0.00000 -0.86744 0.05219 0.00000
|
|
209 3S 0.00000 0.00000 -28.60907 -4.90778 0.00000
|
|
210 4S 0.00000 0.00000 -10.31343 -1.17621 0.00000
|
|
211 5S 0.00000 0.00000 -0.94019 -0.02861 0.00000
|
|
212 6PX -0.00525 -0.00249 0.00000 0.00000 0.00339
|
|
213 6PY 0.00000 0.00000 0.01575 -0.00133 0.00000
|
|
214 6PZ 0.00000 0.00000 -0.02705 -0.01800 0.00000
|
|
215 7PX 0.03191 0.00209 0.00000 0.00000 -0.09866
|
|
216 7PY 0.00000 0.00000 -0.54631 0.03903 0.00000
|
|
217 7PZ 0.00000 0.00000 0.52967 0.10928 0.00000
|
|
218 8PX -3.74945 4.75340 0.00000 0.00000 5.27933
|
|
219 8PY 0.00000 0.00000 -2.37133 -0.89055 0.00000
|
|
220 8PZ 0.00000 0.00000 3.54291 2.86183 0.00000
|
|
221 9PX -0.42874 0.42060 0.00000 0.00000 0.16028
|
|
222 9PY 0.00000 0.00000 -0.68800 -0.18625 0.00000
|
|
223 9PZ 0.00000 0.00000 1.47723 0.60056 0.00000
|
|
224 10D 0 0.00000 0.00000 -0.00085 0.00969 0.00000
|
|
225 10D+1 0.02735 0.00835 0.00000 0.00000 0.01957
|
|
226 10D-1 0.00000 0.00000 0.03083 -0.01996 0.00000
|
|
227 10D+2 0.00000 0.00000 0.02147 0.00197 0.00000
|
|
228 10D-2 0.01859 -0.02234 0.00000 0.00000 -0.03719
|
|
229 11D 0 0.00000 0.00000 -0.35394 -0.18996 0.00000
|
|
230 11D+1 -0.13177 -0.25373 0.00000 0.00000 -0.40048
|
|
231 11D-1 0.00000 0.00000 -0.02793 0.36376 0.00000
|
|
232 11D+2 0.00000 0.00000 -0.38120 0.11618 0.00000
|
|
233 11D-2 -0.36500 0.55013 0.00000 0.00000 0.71698
|
|
234 12D 0 0.00000 0.00000 0.28841 0.20267 0.00000
|
|
235 12D+1 0.13085 0.45152 0.00000 0.00000 -0.43120
|
|
236 12D-1 0.00000 0.00000 -1.57027 0.63604 0.00000
|
|
237 12D+2 0.00000 0.00000 0.26713 0.15935 0.00000
|
|
238 12D-2 0.12559 0.63724 0.00000 0.00000 0.88398
|
|
239 13F 0 0.00000 0.00000 0.00108 0.02065 0.00000
|
|
240 13F+1 -0.01416 0.00177 0.00000 0.00000 0.01350
|
|
241 13F-1 0.00000 0.00000 -0.04944 -0.01074 0.00000
|
|
242 13F+2 0.00000 0.00000 0.02037 -0.00836 0.00000
|
|
243 13F-2 0.03746 -0.03254 0.00000 0.00000 -0.03245
|
|
244 13F+3 0.01766 -0.04805 0.00000 0.00000 -0.03537
|
|
245 13F-3 0.00000 0.00000 -0.03812 0.01188 0.00000
|
|
246 14F 0 0.00000 0.00000 0.39856 -0.51188 0.00000
|
|
247 14F+1 0.40384 -0.38750 0.00000 0.00000 -0.11867
|
|
248 14F-1 0.00000 0.00000 0.29061 0.10465 0.00000
|
|
249 14F+2 0.00000 0.00000 0.24332 0.06550 0.00000
|
|
250 14F-2 -0.57688 0.48047 0.00000 0.00000 0.19453
|
|
251 14F+3 -0.38434 0.29971 0.00000 0.00000 -0.01493
|
|
252 14F-3 0.00000 0.00000 0.18935 0.31068 0.00000
|
|
253 5 H 1S 0.00000 0.00000 0.03388 0.00497 0.00000
|
|
254 2S 0.00000 0.00000 -0.86744 0.05219 0.00000
|
|
255 3S 0.00000 0.00000 -28.60907 -4.90778 0.00000
|
|
256 4S 0.00000 0.00000 -10.31343 -1.17621 0.00000
|
|
257 5S 0.00000 0.00000 -0.94019 -0.02861 0.00000
|
|
258 6PX 0.00525 0.00249 0.00000 0.00000 0.00339
|
|
259 6PY 0.00000 0.00000 -0.01575 0.00133 0.00000
|
|
260 6PZ 0.00000 0.00000 0.02705 0.01800 0.00000
|
|
261 7PX -0.03191 -0.00209 0.00000 0.00000 -0.09866
|
|
262 7PY 0.00000 0.00000 0.54631 -0.03903 0.00000
|
|
263 7PZ 0.00000 0.00000 -0.52967 -0.10928 0.00000
|
|
264 8PX 3.74945 -4.75340 0.00000 0.00000 5.27933
|
|
265 8PY 0.00000 0.00000 2.37133 0.89055 0.00000
|
|
266 8PZ 0.00000 0.00000 -3.54291 -2.86183 0.00000
|
|
267 9PX 0.42874 -0.42060 0.00000 0.00000 0.16028
|
|
268 9PY 0.00000 0.00000 0.68800 0.18625 0.00000
|
|
269 9PZ 0.00000 0.00000 -1.47723 -0.60056 0.00000
|
|
270 10D 0 0.00000 0.00000 -0.00085 0.00969 0.00000
|
|
271 10D+1 0.02735 0.00835 0.00000 0.00000 -0.01957
|
|
272 10D-1 0.00000 0.00000 0.03083 -0.01996 0.00000
|
|
273 10D+2 0.00000 0.00000 0.02147 0.00197 0.00000
|
|
274 10D-2 0.01859 -0.02234 0.00000 0.00000 0.03719
|
|
275 11D 0 0.00000 0.00000 -0.35394 -0.18996 0.00000
|
|
276 11D+1 -0.13177 -0.25373 0.00000 0.00000 0.40048
|
|
277 11D-1 0.00000 0.00000 -0.02793 0.36376 0.00000
|
|
278 11D+2 0.00000 0.00000 -0.38120 0.11618 0.00000
|
|
279 11D-2 -0.36500 0.55013 0.00000 0.00000 -0.71698
|
|
280 12D 0 0.00000 0.00000 0.28841 0.20267 0.00000
|
|
281 12D+1 0.13085 0.45152 0.00000 0.00000 0.43120
|
|
282 12D-1 0.00000 0.00000 -1.57027 0.63604 0.00000
|
|
283 12D+2 0.00000 0.00000 0.26713 0.15935 0.00000
|
|
284 12D-2 0.12559 0.63724 0.00000 0.00000 -0.88398
|
|
285 13F 0 0.00000 0.00000 -0.00108 -0.02065 0.00000
|
|
286 13F+1 0.01416 -0.00177 0.00000 0.00000 0.01350
|
|
287 13F-1 0.00000 0.00000 0.04944 0.01074 0.00000
|
|
288 13F+2 0.00000 0.00000 -0.02037 0.00836 0.00000
|
|
289 13F-2 -0.03746 0.03254 0.00000 0.00000 -0.03245
|
|
290 13F+3 -0.01766 0.04805 0.00000 0.00000 -0.03537
|
|
291 13F-3 0.00000 0.00000 0.03812 -0.01188 0.00000
|
|
292 14F 0 0.00000 0.00000 -0.39856 0.51188 0.00000
|
|
293 14F+1 -0.40384 0.38750 0.00000 0.00000 -0.11867
|
|
294 14F-1 0.00000 0.00000 -0.29061 -0.10465 0.00000
|
|
295 14F+2 0.00000 0.00000 -0.24332 -0.06550 0.00000
|
|
296 14F-2 0.57688 -0.48047 0.00000 0.00000 0.19453
|
|
297 14F+3 0.38434 -0.29971 0.00000 0.00000 -0.01493
|
|
298 14F-3 0.00000 0.00000 -0.18935 -0.31068 0.00000
|
|
299 6 H 1S 0.00000 0.00000 -0.03388 0.00497 0.00000
|
|
300 2S 0.00000 0.00000 0.86744 0.05219 0.00000
|
|
301 3S 0.00000 0.00000 28.60907 -4.90778 0.00000
|
|
302 4S 0.00000 0.00000 10.31343 -1.17621 0.00000
|
|
303 5S 0.00000 0.00000 0.94019 -0.02861 0.00000
|
|
304 6PX 0.00525 -0.00249 0.00000 0.00000 -0.00339
|
|
305 6PY 0.00000 0.00000 -0.01575 -0.00133 0.00000
|
|
306 6PZ 0.00000 0.00000 -0.02705 0.01800 0.00000
|
|
307 7PX -0.03191 0.00209 0.00000 0.00000 0.09866
|
|
308 7PY 0.00000 0.00000 0.54631 0.03903 0.00000
|
|
309 7PZ 0.00000 0.00000 0.52967 -0.10928 0.00000
|
|
310 8PX 3.74945 4.75340 0.00000 0.00000 -5.27933
|
|
311 8PY 0.00000 0.00000 2.37133 -0.89055 0.00000
|
|
312 8PZ 0.00000 0.00000 3.54291 -2.86183 0.00000
|
|
313 9PX 0.42874 0.42060 0.00000 0.00000 -0.16028
|
|
314 9PY 0.00000 0.00000 0.68800 -0.18625 0.00000
|
|
315 9PZ 0.00000 0.00000 1.47723 -0.60056 0.00000
|
|
316 10D 0 0.00000 0.00000 0.00085 0.00969 0.00000
|
|
317 10D+1 0.02735 -0.00835 0.00000 0.00000 0.01957
|
|
318 10D-1 0.00000 0.00000 0.03083 0.01996 0.00000
|
|
319 10D+2 0.00000 0.00000 -0.02147 0.00197 0.00000
|
|
320 10D-2 -0.01859 -0.02234 0.00000 0.00000 0.03719
|
|
321 11D 0 0.00000 0.00000 0.35394 -0.18996 0.00000
|
|
322 11D+1 -0.13177 0.25373 0.00000 0.00000 -0.40048
|
|
323 11D-1 0.00000 0.00000 -0.02793 -0.36376 0.00000
|
|
324 11D+2 0.00000 0.00000 0.38120 0.11618 0.00000
|
|
325 11D-2 0.36500 0.55013 0.00000 0.00000 -0.71698
|
|
326 12D 0 0.00000 0.00000 -0.28841 0.20267 0.00000
|
|
327 12D+1 0.13085 -0.45152 0.00000 0.00000 -0.43120
|
|
328 12D-1 0.00000 0.00000 -1.57027 -0.63604 0.00000
|
|
329 12D+2 0.00000 0.00000 -0.26713 0.15935 0.00000
|
|
330 12D-2 -0.12559 0.63724 0.00000 0.00000 -0.88398
|
|
331 13F 0 0.00000 0.00000 0.00108 -0.02065 0.00000
|
|
332 13F+1 0.01416 0.00177 0.00000 0.00000 -0.01350
|
|
333 13F-1 0.00000 0.00000 0.04944 -0.01074 0.00000
|
|
334 13F+2 0.00000 0.00000 0.02037 0.00836 0.00000
|
|
335 13F-2 0.03746 0.03254 0.00000 0.00000 -0.03245
|
|
336 13F+3 -0.01766 -0.04805 0.00000 0.00000 0.03537
|
|
337 13F-3 0.00000 0.00000 0.03812 0.01188 0.00000
|
|
338 14F 0 0.00000 0.00000 0.39856 0.51188 0.00000
|
|
339 14F+1 -0.40384 -0.38750 0.00000 0.00000 0.11867
|
|
340 14F-1 0.00000 0.00000 -0.29061 0.10465 0.00000
|
|
341 14F+2 0.00000 0.00000 0.24332 -0.06550 0.00000
|
|
342 14F-2 -0.57688 -0.48047 0.00000 0.00000 0.19453
|
|
343 14F+3 0.38434 0.29971 0.00000 0.00000 0.01493
|
|
344 14F-3 0.00000 0.00000 -0.18935 0.31068 0.00000
|
|
176 177 178 179 180
|
|
(B2U)--V (AG)--V (B2G)--V (B1U)--V (AG)--V
|
|
Eigenvalues -- 2.91534 2.95194 2.96236 2.99642 3.02830
|
|
1 1 C 1S 0.00000 0.05966 0.00000 0.01927 0.03229
|
|
2 2S 0.00000 -0.14102 0.00000 -0.10859 -0.08424
|
|
3 3S 0.00000 -1.99877 0.00000 -2.00332 -1.78195
|
|
4 4S 0.00000 16.64016 0.00000 0.33532 19.80209
|
|
5 5S 0.00000 12.67487 0.00000 11.33572 10.33232
|
|
6 6S 0.00000 1.70975 0.00000 12.21717 0.07726
|
|
7 7PX 0.00000 0.00000 -0.04191 0.00000 0.00000
|
|
8 7PY 0.07075 0.00000 0.00000 0.00000 0.00000
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274 10D-2 0.00000 0.00000 0.01181 0.00000 0.00000
|
|
275 11D 0 0.40383 0.51631 0.00000 0.68717 -0.86049
|
|
276 11D+1 0.00000 0.00000 0.30368 0.00000 0.00000
|
|
277 11D-1 -0.99347 0.39805 0.00000 -0.58133 0.84604
|
|
278 11D+2 0.17547 0.79918 0.00000 0.01619 0.01721
|
|
279 11D-2 0.00000 0.00000 -0.46239 0.00000 0.00000
|
|
280 12D 0 -0.68906 0.34231 0.00000 0.85172 -0.81534
|
|
281 12D+1 0.00000 0.00000 0.80736 0.00000 0.00000
|
|
282 12D-1 -0.42127 0.16085 0.00000 0.23140 1.35131
|
|
283 12D+2 -0.85242 0.95182 0.00000 1.01468 -0.68564
|
|
284 12D-2 0.00000 0.00000 0.07143 0.00000 0.00000
|
|
285 13F 0 -0.02975 0.03036 0.00000 0.01315 -0.01827
|
|
286 13F+1 0.00000 0.00000 -0.01077 0.00000 0.00000
|
|
287 13F-1 -0.07563 -0.01310 0.00000 -0.02352 0.05494
|
|
288 13F+2 -0.05175 0.03971 0.00000 0.00367 0.03689
|
|
289 13F-2 0.00000 0.00000 -0.03582 0.00000 0.00000
|
|
290 13F+3 0.00000 0.00000 -0.03316 0.00000 0.00000
|
|
291 13F-3 -0.02284 -0.04124 0.00000 -0.00509 -0.03380
|
|
292 14F 0 -0.37722 -0.20564 0.00000 0.01462 0.14318
|
|
293 14F+1 0.00000 0.00000 0.42313 0.00000 0.00000
|
|
294 14F-1 0.70053 0.10372 0.00000 0.76772 -0.35783
|
|
295 14F+2 0.38618 -0.04616 0.00000 0.45154 -0.03272
|
|
296 14F-2 0.00000 0.00000 0.29885 0.00000 0.00000
|
|
297 14F+3 0.00000 0.00000 0.32689 0.00000 0.00000
|
|
298 14F-3 0.43650 0.13792 0.00000 -0.19762 0.08986
|
|
299 6 H 1S 0.01229 0.02124 0.00000 -0.02469 0.00198
|
|
300 2S -0.68464 0.05709 0.00000 0.82703 1.58014
|
|
301 3S 3.21387 -9.75957 0.00000 19.86915 -10.72049
|
|
302 4S 9.46314 -5.14918 0.00000 9.61714 -3.75729
|
|
303 5S 0.05658 -0.24598 0.00000 -0.19572 -0.04035
|
|
304 6PX 0.00000 0.00000 -0.01511 0.00000 0.00000
|
|
305 6PY -0.00127 0.02288 0.00000 -0.04094 0.01209
|
|
306 6PZ 0.01029 0.00434 0.00000 -0.06666 0.04772
|
|
307 7PX 0.00000 0.00000 0.13686 0.00000 0.00000
|
|
308 7PY -0.13169 -0.11500 0.00000 0.75977 0.21133
|
|
309 7PZ -0.20283 0.00931 0.00000 0.94462 -0.21062
|
|
310 8PX 0.00000 0.00000 3.92266 0.00000 0.00000
|
|
311 8PY 2.06594 -6.86259 0.00000 1.88710 -0.20572
|
|
312 8PZ -8.33709 -0.36117 0.00000 10.67931 -8.81233
|
|
313 9PX 0.00000 0.00000 0.74345 0.00000 0.00000
|
|
314 9PY 1.34266 -2.08939 0.00000 -2.42178 0.20817
|
|
315 9PZ 1.82945 0.21102 0.00000 2.54261 -2.40497
|
|
316 10D 0 0.00800 -0.02399 0.00000 -0.03046 0.03503
|
|
317 10D+1 0.00000 0.00000 -0.01033 0.00000 0.00000
|
|
318 10D-1 0.02308 0.00960 0.00000 0.00152 0.03216
|
|
319 10D+2 0.01386 -0.03720 0.00000 -0.01872 0.00710
|
|
320 10D-2 0.00000 0.00000 -0.01181 0.00000 0.00000
|
|
321 11D 0 -0.40383 0.51631 0.00000 0.68717 -0.86049
|
|
322 11D+1 0.00000 0.00000 0.30368 0.00000 0.00000
|
|
323 11D-1 -0.99347 -0.39805 0.00000 0.58133 -0.84604
|
|
324 11D+2 -0.17547 0.79918 0.00000 0.01619 0.01721
|
|
325 11D-2 0.00000 0.00000 0.46239 0.00000 0.00000
|
|
326 12D 0 0.68906 0.34231 0.00000 0.85172 -0.81534
|
|
327 12D+1 0.00000 0.00000 0.80736 0.00000 0.00000
|
|
328 12D-1 -0.42127 -0.16085 0.00000 -0.23140 -1.35131
|
|
329 12D+2 0.85242 0.95182 0.00000 1.01468 -0.68564
|
|
330 12D-2 0.00000 0.00000 -0.07143 0.00000 0.00000
|
|
331 13F 0 0.02975 0.03036 0.00000 0.01315 -0.01827
|
|
332 13F+1 0.00000 0.00000 -0.01077 0.00000 0.00000
|
|
333 13F-1 -0.07563 0.01310 0.00000 0.02352 -0.05494
|
|
334 13F+2 0.05175 0.03971 0.00000 0.00367 0.03689
|
|
335 13F-2 0.00000 0.00000 0.03582 0.00000 0.00000
|
|
336 13F+3 0.00000 0.00000 -0.03316 0.00000 0.00000
|
|
337 13F-3 -0.02284 0.04124 0.00000 0.00509 0.03380
|
|
338 14F 0 0.37722 -0.20564 0.00000 0.01462 0.14318
|
|
339 14F+1 0.00000 0.00000 0.42313 0.00000 0.00000
|
|
340 14F-1 0.70053 -0.10372 0.00000 -0.76772 0.35783
|
|
341 14F+2 -0.38618 -0.04616 0.00000 0.45154 -0.03272
|
|
342 14F-2 0.00000 0.00000 -0.29885 0.00000 0.00000
|
|
343 14F+3 0.00000 0.00000 0.32689 0.00000 0.00000
|
|
344 14F-3 0.43650 -0.13792 0.00000 0.19762 -0.08986
|
|
181 182 183 184 185
|
|
(B1G)--V (B3G)--V (B1U)--V (B2G)--V (B3G)--V
|
|
Eigenvalues -- 3.03302 3.05955 3.09735 3.13815 3.18414
|
|
1 1 C 1S 0.00000 0.00000 0.05619 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.15513 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -3.16570 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 20.87505 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 31.25009 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 -1.83545 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.06283 0.00000
|
|
8 7PY 0.00000 0.12774 0.00000 0.00000 0.10553
|
|
9 7PZ 0.00000 0.00000 -0.07020 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.39684 0.00000
|
|
11 8PY 0.00000 -0.50955 0.00000 0.00000 0.81923
|
|
12 8PZ 0.00000 0.00000 -0.34986 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 2.57144 0.00000
|
|
14 9PY 0.00000 -9.68672 0.00000 0.00000 -21.72767
|
|
15 9PZ 0.00000 0.00000 21.85348 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.93845 0.00000
|
|
17 10PY 0.00000 34.93903 0.00000 0.00000 -13.29340
|
|
18 10PZ 0.00000 0.00000 -29.41201 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.32087 0.00000
|
|
20 11PY 0.00000 0.79780 0.00000 0.00000 0.75585
|
|
21 11PZ 0.00000 0.00000 -0.45358 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 -0.03658 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 -0.00802 0.00000
|
|
24 12D-1 0.00000 0.05383 0.00000 0.00000 0.09951
|
|
25 12D+2 0.00000 0.00000 0.00222 0.00000 0.00000
|
|
26 12D-2 -0.01190 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.15732 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 -0.21987 0.00000
|
|
29 13D-1 0.00000 -1.98033 0.00000 0.00000 -1.25139
|
|
30 13D+2 0.00000 0.00000 -1.13561 0.00000 0.00000
|
|
31 13D-2 0.06834 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 -2.15945 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 6.14155 0.00000
|
|
34 14D-1 0.00000 -20.19009 0.00000 0.00000 -44.87275
|
|
35 14D+2 0.00000 0.00000 -5.30559 0.00000 0.00000
|
|
36 14D-2 1.95454 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 6.28437 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.83748 0.00000
|
|
39 15D-1 0.00000 2.42610 0.00000 0.00000 -1.56818
|
|
40 15D+2 0.00000 0.00000 5.03243 0.00000 0.00000
|
|
41 15D-2 0.13840 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 -0.05040 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.01055 0.00000
|
|
44 16F-1 0.00000 -0.04293 0.00000 0.00000 -0.01997
|
|
45 16F+2 0.00000 0.00000 -0.11806 0.00000 0.00000
|
|
46 16F-2 -0.00528 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 -0.00969 0.00000
|
|
48 16F-3 0.00000 0.02715 0.00000 0.00000 0.06028
|
|
49 17F 0 0.00000 0.00000 -0.56150 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 -0.08182 0.00000
|
|
51 17F-1 0.00000 2.96587 0.00000 0.00000 -1.29060
|
|
52 17F+2 0.00000 0.00000 -0.64257 0.00000 0.00000
|
|
53 17F-2 0.27558 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 -0.58056 0.00000
|
|
55 17F-3 0.00000 1.34260 0.00000 0.00000 -0.02664
|
|
56 18F 0 0.00000 0.00000 6.48799 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 -1.25426 0.00000
|
|
58 18F-1 0.00000 5.87582 0.00000 0.00000 0.33266
|
|
59 18F+2 0.00000 0.00000 7.41143 0.00000 0.00000
|
|
60 18F-2 -0.44677 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 -2.46617 0.00000
|
|
62 18F-3 0.00000 1.11305 0.00000 0.00000 1.36592
|
|
63 19G 0 0.00000 0.00000 -0.09301 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.11353 0.00000
|
|
65 19G-1 0.00000 0.04840 0.00000 0.00000 0.07638
|
|
66 19G+2 0.00000 0.00000 -0.12270 0.00000 0.00000
|
|
67 19G-2 -0.09486 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.02975 0.00000
|
|
69 19G-3 0.00000 0.13324 0.00000 0.00000 0.07616
|
|
70 19G+4 0.00000 0.00000 0.07763 0.00000 0.00000
|
|
71 19G-4 0.02032 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.68719 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 -1.11490 0.00000
|
|
74 20G-1 0.00000 -1.10176 0.00000 0.00000 -1.68061
|
|
75 20G+2 0.00000 0.00000 0.52970 0.00000 0.00000
|
|
76 20G-2 0.80198 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 -1.79418 0.00000
|
|
78 20G-3 0.00000 -1.77437 0.00000 0.00000 -0.07177
|
|
79 20G+4 0.00000 0.00000 -0.74953 0.00000 0.00000
|
|
80 20G-4 -0.60737 0.00000 0.00000 0.00000 0.00000
|
|
81 2 C 1S 0.00000 0.00000 -0.05619 0.00000 0.00000
|
|
82 2S 0.00000 0.00000 0.15513 0.00000 0.00000
|
|
83 3S 0.00000 0.00000 3.16570 0.00000 0.00000
|
|
84 4S 0.00000 0.00000 -20.87505 0.00000 0.00000
|
|
85 5S 0.00000 0.00000 -31.25009 0.00000 0.00000
|
|
86 6S 0.00000 0.00000 1.83545 0.00000 0.00000
|
|
87 7PX 0.00000 0.00000 0.00000 -0.06283 0.00000
|
|
88 7PY 0.00000 -0.12774 0.00000 0.00000 -0.10553
|
|
89 7PZ 0.00000 0.00000 -0.07020 0.00000 0.00000
|
|
90 8PX 0.00000 0.00000 0.00000 -0.39684 0.00000
|
|
91 8PY 0.00000 0.50955 0.00000 0.00000 -0.81923
|
|
92 8PZ 0.00000 0.00000 -0.34986 0.00000 0.00000
|
|
93 9PX 0.00000 0.00000 0.00000 -2.57144 0.00000
|
|
94 9PY 0.00000 9.68672 0.00000 0.00000 21.72767
|
|
95 9PZ 0.00000 0.00000 21.85348 0.00000 0.00000
|
|
96 10PX 0.00000 0.00000 0.00000 -0.93845 0.00000
|
|
97 10PY 0.00000 -34.93903 0.00000 0.00000 13.29340
|
|
98 10PZ 0.00000 0.00000 -29.41201 0.00000 0.00000
|
|
99 11PX 0.00000 0.00000 0.00000 -0.32087 0.00000
|
|
100 11PY 0.00000 -0.79780 0.00000 0.00000 -0.75585
|
|
101 11PZ 0.00000 0.00000 -0.45358 0.00000 0.00000
|
|
102 12D 0 0.00000 0.00000 0.03658 0.00000 0.00000
|
|
103 12D+1 0.00000 0.00000 0.00000 -0.00802 0.00000
|
|
104 12D-1 0.00000 0.05383 0.00000 0.00000 0.09951
|
|
105 12D+2 0.00000 0.00000 -0.00222 0.00000 0.00000
|
|
106 12D-2 -0.01190 0.00000 0.00000 0.00000 0.00000
|
|
107 13D 0 0.00000 0.00000 -0.15732 0.00000 0.00000
|
|
108 13D+1 0.00000 0.00000 0.00000 -0.21987 0.00000
|
|
109 13D-1 0.00000 -1.98033 0.00000 0.00000 -1.25139
|
|
110 13D+2 0.00000 0.00000 1.13561 0.00000 0.00000
|
|
111 13D-2 0.06834 0.00000 0.00000 0.00000 0.00000
|
|
112 14D 0 0.00000 0.00000 2.15945 0.00000 0.00000
|
|
113 14D+1 0.00000 0.00000 0.00000 6.14155 0.00000
|
|
114 14D-1 0.00000 -20.19009 0.00000 0.00000 -44.87275
|
|
115 14D+2 0.00000 0.00000 5.30559 0.00000 0.00000
|
|
116 14D-2 1.95454 0.00000 0.00000 0.00000 0.00000
|
|
117 15D 0 0.00000 0.00000 -6.28437 0.00000 0.00000
|
|
118 15D+1 0.00000 0.00000 0.00000 0.83748 0.00000
|
|
119 15D-1 0.00000 2.42610 0.00000 0.00000 -1.56818
|
|
120 15D+2 0.00000 0.00000 -5.03243 0.00000 0.00000
|
|
121 15D-2 0.13840 0.00000 0.00000 0.00000 0.00000
|
|
122 16F 0 0.00000 0.00000 -0.05040 0.00000 0.00000
|
|
123 16F+1 0.00000 0.00000 0.00000 -0.01055 0.00000
|
|
124 16F-1 0.00000 0.04293 0.00000 0.00000 0.01997
|
|
125 16F+2 0.00000 0.00000 -0.11806 0.00000 0.00000
|
|
126 16F-2 0.00528 0.00000 0.00000 0.00000 0.00000
|
|
127 16F+3 0.00000 0.00000 0.00000 0.00969 0.00000
|
|
128 16F-3 0.00000 -0.02715 0.00000 0.00000 -0.06028
|
|
129 17F 0 0.00000 0.00000 -0.56150 0.00000 0.00000
|
|
130 17F+1 0.00000 0.00000 0.00000 0.08182 0.00000
|
|
131 17F-1 0.00000 -2.96587 0.00000 0.00000 1.29060
|
|
132 17F+2 0.00000 0.00000 -0.64257 0.00000 0.00000
|
|
133 17F-2 -0.27558 0.00000 0.00000 0.00000 0.00000
|
|
134 17F+3 0.00000 0.00000 0.00000 0.58056 0.00000
|
|
135 17F-3 0.00000 -1.34260 0.00000 0.00000 0.02664
|
|
136 18F 0 0.00000 0.00000 6.48799 0.00000 0.00000
|
|
137 18F+1 0.00000 0.00000 0.00000 1.25426 0.00000
|
|
138 18F-1 0.00000 -5.87582 0.00000 0.00000 -0.33266
|
|
139 18F+2 0.00000 0.00000 7.41143 0.00000 0.00000
|
|
140 18F-2 0.44677 0.00000 0.00000 0.00000 0.00000
|
|
141 18F+3 0.00000 0.00000 0.00000 2.46617 0.00000
|
|
142 18F-3 0.00000 -1.11305 0.00000 0.00000 -1.36592
|
|
143 19G 0 0.00000 0.00000 0.09301 0.00000 0.00000
|
|
144 19G+1 0.00000 0.00000 0.00000 0.11353 0.00000
|
|
145 19G-1 0.00000 0.04840 0.00000 0.00000 0.07638
|
|
146 19G+2 0.00000 0.00000 0.12270 0.00000 0.00000
|
|
147 19G-2 -0.09486 0.00000 0.00000 0.00000 0.00000
|
|
148 19G+3 0.00000 0.00000 0.00000 0.02975 0.00000
|
|
149 19G-3 0.00000 0.13324 0.00000 0.00000 0.07616
|
|
150 19G+4 0.00000 0.00000 -0.07763 0.00000 0.00000
|
|
151 19G-4 0.02032 0.00000 0.00000 0.00000 0.00000
|
|
152 20G 0 0.00000 0.00000 -0.68719 0.00000 0.00000
|
|
153 20G+1 0.00000 0.00000 0.00000 -1.11490 0.00000
|
|
154 20G-1 0.00000 -1.10176 0.00000 0.00000 -1.68061
|
|
155 20G+2 0.00000 0.00000 -0.52970 0.00000 0.00000
|
|
156 20G-2 0.80198 0.00000 0.00000 0.00000 0.00000
|
|
157 20G+3 0.00000 0.00000 0.00000 -1.79418 0.00000
|
|
158 20G-3 0.00000 -1.77437 0.00000 0.00000 -0.07177
|
|
159 20G+4 0.00000 0.00000 0.74953 0.00000 0.00000
|
|
160 20G-4 -0.60737 0.00000 0.00000 0.00000 0.00000
|
|
161 3 H 1S 0.00000 0.01003 0.02293 0.00000 -0.01962
|
|
162 2S 0.00000 -1.73279 0.63629 0.00000 -0.47254
|
|
163 3S 0.00000 25.70574 -12.74692 0.00000 53.77423
|
|
164 4S 0.00000 -31.19492 15.74871 0.00000 13.17711
|
|
165 5S 0.00000 -0.65347 0.29728 0.00000 -0.32282
|
|
166 6PX 0.01259 0.00000 0.00000 0.02129 0.00000
|
|
167 6PY 0.00000 0.02327 -0.02517 0.00000 0.07090
|
|
168 6PZ 0.00000 0.01783 -0.03382 0.00000 0.01146
|
|
169 7PX -0.12506 0.00000 0.00000 -0.18574 0.00000
|
|
170 7PY 0.00000 -0.04156 0.11034 0.00000 -0.81074
|
|
171 7PZ 0.00000 0.09006 0.39135 0.00000 -0.21114
|
|
172 8PX -1.42332 0.00000 0.00000 -5.11205 0.00000
|
|
173 8PY 0.00000 -8.51989 11.31151 0.00000 -17.46167
|
|
174 8PZ 0.00000 -8.87053 5.65244 0.00000 -2.14448
|
|
175 9PX -0.34997 0.00000 0.00000 -1.31170 0.00000
|
|
176 9PY 0.00000 4.03558 1.58599 0.00000 -2.71234
|
|
177 9PZ 0.00000 2.60938 -3.52519 0.00000 -0.25655
|
|
178 10D 0 0.00000 -0.01286 -0.01364 0.00000 0.04036
|
|
179 10D+1 -0.03662 0.00000 0.00000 -0.03909 0.00000
|
|
180 10D-1 0.00000 -0.02739 0.00600 0.00000 0.01661
|
|
181 10D+2 0.00000 -0.01070 -0.03621 0.00000 0.01018
|
|
182 10D-2 -0.00037 0.00000 0.00000 -0.03639 0.00000
|
|
183 11D 0 0.00000 0.47262 0.31842 0.00000 -0.89129
|
|
184 11D+1 0.44229 0.00000 0.00000 0.66011 0.00000
|
|
185 11D-1 0.00000 1.15023 -0.74355 0.00000 0.19423
|
|
186 11D+2 0.00000 -0.19971 1.05380 0.00000 -0.94363
|
|
187 11D-2 0.11562 0.00000 0.00000 0.69837 0.00000
|
|
188 12D 0 0.00000 -0.03276 0.53789 0.00000 -1.60140
|
|
189 12D+1 0.69937 0.00000 0.00000 0.90971 0.00000
|
|
190 12D-1 0.00000 1.01695 0.23791 0.00000 -0.33904
|
|
191 12D+2 0.00000 -1.01896 2.11890 0.00000 -0.25541
|
|
192 12D-2 0.18152 0.00000 0.00000 0.55046 0.00000
|
|
193 13F 0 0.00000 0.00703 -0.05497 0.00000 0.01123
|
|
194 13F+1 0.02509 0.00000 0.00000 0.00245 0.00000
|
|
195 13F-1 0.00000 -0.07472 -0.01078 0.00000 0.02075
|
|
196 13F+2 0.00000 0.06140 -0.05348 0.00000 0.03310
|
|
197 13F-2 0.00394 0.00000 0.00000 -0.00716 0.00000
|
|
198 13F+3 0.00753 0.00000 0.00000 0.00826 0.00000
|
|
199 13F-3 0.00000 0.02057 -0.05955 0.00000 0.05081
|
|
200 14F 0 0.00000 -0.27161 0.17646 0.00000 -0.39509
|
|
201 14F+1 -0.57112 0.00000 0.00000 0.14987 0.00000
|
|
202 14F-1 0.00000 0.14887 -0.43220 0.00000 0.15727
|
|
203 14F+2 0.00000 -0.09703 0.51707 0.00000 -0.33876
|
|
204 14F-2 -0.13566 0.00000 0.00000 -0.32922 0.00000
|
|
205 14F+3 -0.10503 0.00000 0.00000 -0.22278 0.00000
|
|
206 14F-3 0.00000 -0.13127 0.11572 0.00000 -0.62271
|
|
207 4 H 1S 0.00000 -0.01003 0.02293 0.00000 0.01962
|
|
208 2S 0.00000 1.73279 0.63629 0.00000 0.47254
|
|
209 3S 0.00000 -25.70574 -12.74692 0.00000 -53.77423
|
|
210 4S 0.00000 31.19492 15.74871 0.00000 -13.17711
|
|
211 5S 0.00000 0.65347 0.29728 0.00000 0.32282
|
|
212 6PX -0.01259 0.00000 0.00000 0.02129 0.00000
|
|
213 6PY 0.00000 0.02327 0.02517 0.00000 0.07090
|
|
214 6PZ 0.00000 -0.01783 -0.03382 0.00000 -0.01146
|
|
215 7PX 0.12506 0.00000 0.00000 -0.18574 0.00000
|
|
216 7PY 0.00000 -0.04156 -0.11034 0.00000 -0.81074
|
|
217 7PZ 0.00000 -0.09006 0.39135 0.00000 0.21114
|
|
218 8PX 1.42332 0.00000 0.00000 -5.11205 0.00000
|
|
219 8PY 0.00000 -8.51989 -11.31151 0.00000 -17.46167
|
|
220 8PZ 0.00000 8.87053 5.65244 0.00000 2.14448
|
|
221 9PX 0.34997 0.00000 0.00000 -1.31170 0.00000
|
|
222 9PY 0.00000 4.03558 -1.58599 0.00000 -2.71234
|
|
223 9PZ 0.00000 -2.60938 -3.52519 0.00000 0.25655
|
|
224 10D 0 0.00000 0.01286 -0.01364 0.00000 -0.04036
|
|
225 10D+1 0.03662 0.00000 0.00000 -0.03909 0.00000
|
|
226 10D-1 0.00000 -0.02739 -0.00600 0.00000 0.01661
|
|
227 10D+2 0.00000 0.01070 -0.03621 0.00000 -0.01018
|
|
228 10D-2 -0.00037 0.00000 0.00000 0.03639 0.00000
|
|
229 11D 0 0.00000 -0.47262 0.31842 0.00000 0.89129
|
|
230 11D+1 -0.44229 0.00000 0.00000 0.66011 0.00000
|
|
231 11D-1 0.00000 1.15023 0.74355 0.00000 0.19423
|
|
232 11D+2 0.00000 0.19971 1.05380 0.00000 0.94363
|
|
233 11D-2 0.11562 0.00000 0.00000 -0.69837 0.00000
|
|
234 12D 0 0.00000 0.03276 0.53789 0.00000 1.60140
|
|
235 12D+1 -0.69937 0.00000 0.00000 0.90971 0.00000
|
|
236 12D-1 0.00000 1.01695 -0.23791 0.00000 -0.33904
|
|
237 12D+2 0.00000 1.01896 2.11890 0.00000 0.25541
|
|
238 12D-2 0.18152 0.00000 0.00000 -0.55046 0.00000
|
|
239 13F 0 0.00000 -0.00703 -0.05497 0.00000 -0.01123
|
|
240 13F+1 -0.02509 0.00000 0.00000 0.00245 0.00000
|
|
241 13F-1 0.00000 -0.07472 0.01078 0.00000 0.02075
|
|
242 13F+2 0.00000 -0.06140 -0.05348 0.00000 -0.03310
|
|
243 13F-2 0.00394 0.00000 0.00000 0.00716 0.00000
|
|
244 13F+3 -0.00753 0.00000 0.00000 0.00826 0.00000
|
|
245 13F-3 0.00000 0.02057 0.05955 0.00000 0.05081
|
|
246 14F 0 0.00000 0.27161 0.17646 0.00000 0.39509
|
|
247 14F+1 0.57112 0.00000 0.00000 0.14987 0.00000
|
|
248 14F-1 0.00000 0.14887 0.43220 0.00000 0.15727
|
|
249 14F+2 0.00000 0.09703 0.51707 0.00000 0.33876
|
|
250 14F-2 -0.13566 0.00000 0.00000 0.32922 0.00000
|
|
251 14F+3 0.10503 0.00000 0.00000 -0.22278 0.00000
|
|
252 14F-3 0.00000 -0.13127 -0.11572 0.00000 -0.62271
|
|
253 5 H 1S 0.00000 -0.01003 -0.02293 0.00000 0.01962
|
|
254 2S 0.00000 1.73279 -0.63629 0.00000 0.47254
|
|
255 3S 0.00000 -25.70574 12.74692 0.00000 -53.77423
|
|
256 4S 0.00000 31.19492 -15.74871 0.00000 -13.17711
|
|
257 5S 0.00000 0.65347 -0.29728 0.00000 0.32282
|
|
258 6PX 0.01259 0.00000 0.00000 -0.02129 0.00000
|
|
259 6PY 0.00000 -0.02327 0.02517 0.00000 -0.07090
|
|
260 6PZ 0.00000 0.01783 -0.03382 0.00000 0.01146
|
|
261 7PX -0.12506 0.00000 0.00000 0.18574 0.00000
|
|
262 7PY 0.00000 0.04156 -0.11034 0.00000 0.81074
|
|
263 7PZ 0.00000 0.09006 0.39135 0.00000 -0.21114
|
|
264 8PX -1.42332 0.00000 0.00000 5.11205 0.00000
|
|
265 8PY 0.00000 8.51989 -11.31151 0.00000 17.46167
|
|
266 8PZ 0.00000 -8.87053 5.65244 0.00000 -2.14448
|
|
267 9PX -0.34997 0.00000 0.00000 1.31170 0.00000
|
|
268 9PY 0.00000 -4.03558 -1.58599 0.00000 2.71234
|
|
269 9PZ 0.00000 2.60938 -3.52519 0.00000 -0.25655
|
|
270 10D 0 0.00000 0.01286 0.01364 0.00000 -0.04036
|
|
271 10D+1 0.03662 0.00000 0.00000 -0.03909 0.00000
|
|
272 10D-1 0.00000 -0.02739 0.00600 0.00000 0.01661
|
|
273 10D+2 0.00000 0.01070 0.03621 0.00000 -0.01018
|
|
274 10D-2 -0.00037 0.00000 0.00000 0.03639 0.00000
|
|
275 11D 0 0.00000 -0.47262 -0.31842 0.00000 0.89129
|
|
276 11D+1 -0.44229 0.00000 0.00000 0.66011 0.00000
|
|
277 11D-1 0.00000 1.15023 -0.74355 0.00000 0.19423
|
|
278 11D+2 0.00000 0.19971 -1.05380 0.00000 0.94363
|
|
279 11D-2 0.11562 0.00000 0.00000 -0.69837 0.00000
|
|
280 12D 0 0.00000 0.03276 -0.53789 0.00000 1.60140
|
|
281 12D+1 -0.69937 0.00000 0.00000 0.90971 0.00000
|
|
282 12D-1 0.00000 1.01695 0.23791 0.00000 -0.33904
|
|
283 12D+2 0.00000 1.01896 -2.11890 0.00000 0.25541
|
|
284 12D-2 0.18152 0.00000 0.00000 -0.55046 0.00000
|
|
285 13F 0 0.00000 0.00703 -0.05497 0.00000 0.01123
|
|
286 13F+1 0.02509 0.00000 0.00000 -0.00245 0.00000
|
|
287 13F-1 0.00000 0.07472 0.01078 0.00000 -0.02075
|
|
288 13F+2 0.00000 0.06140 -0.05348 0.00000 0.03310
|
|
289 13F-2 -0.00394 0.00000 0.00000 -0.00716 0.00000
|
|
290 13F+3 0.00753 0.00000 0.00000 -0.00826 0.00000
|
|
291 13F-3 0.00000 -0.02057 0.05955 0.00000 -0.05081
|
|
292 14F 0 0.00000 -0.27161 0.17646 0.00000 -0.39509
|
|
293 14F+1 -0.57112 0.00000 0.00000 -0.14987 0.00000
|
|
294 14F-1 0.00000 -0.14887 0.43220 0.00000 -0.15727
|
|
295 14F+2 0.00000 -0.09703 0.51707 0.00000 -0.33876
|
|
296 14F-2 0.13566 0.00000 0.00000 -0.32922 0.00000
|
|
297 14F+3 -0.10503 0.00000 0.00000 0.22278 0.00000
|
|
298 14F-3 0.00000 0.13127 -0.11572 0.00000 0.62271
|
|
299 6 H 1S 0.00000 0.01003 -0.02293 0.00000 -0.01962
|
|
300 2S 0.00000 -1.73279 -0.63629 0.00000 -0.47254
|
|
301 3S 0.00000 25.70574 12.74692 0.00000 53.77423
|
|
302 4S 0.00000 -31.19492 -15.74871 0.00000 13.17711
|
|
303 5S 0.00000 -0.65347 -0.29728 0.00000 -0.32282
|
|
304 6PX -0.01259 0.00000 0.00000 -0.02129 0.00000
|
|
305 6PY 0.00000 -0.02327 -0.02517 0.00000 -0.07090
|
|
306 6PZ 0.00000 -0.01783 -0.03382 0.00000 -0.01146
|
|
307 7PX 0.12506 0.00000 0.00000 0.18574 0.00000
|
|
308 7PY 0.00000 0.04156 0.11034 0.00000 0.81074
|
|
309 7PZ 0.00000 -0.09006 0.39135 0.00000 0.21114
|
|
310 8PX 1.42332 0.00000 0.00000 5.11205 0.00000
|
|
311 8PY 0.00000 8.51989 11.31151 0.00000 17.46167
|
|
312 8PZ 0.00000 8.87053 5.65244 0.00000 2.14448
|
|
313 9PX 0.34997 0.00000 0.00000 1.31170 0.00000
|
|
314 9PY 0.00000 -4.03558 1.58599 0.00000 2.71234
|
|
315 9PZ 0.00000 -2.60938 -3.52519 0.00000 0.25655
|
|
316 10D 0 0.00000 -0.01286 0.01364 0.00000 0.04036
|
|
317 10D+1 -0.03662 0.00000 0.00000 -0.03909 0.00000
|
|
318 10D-1 0.00000 -0.02739 -0.00600 0.00000 0.01661
|
|
319 10D+2 0.00000 -0.01070 0.03621 0.00000 0.01018
|
|
320 10D-2 -0.00037 0.00000 0.00000 -0.03639 0.00000
|
|
321 11D 0 0.00000 0.47262 -0.31842 0.00000 -0.89129
|
|
322 11D+1 0.44229 0.00000 0.00000 0.66011 0.00000
|
|
323 11D-1 0.00000 1.15023 0.74355 0.00000 0.19423
|
|
324 11D+2 0.00000 -0.19971 -1.05380 0.00000 -0.94363
|
|
325 11D-2 0.11562 0.00000 0.00000 0.69837 0.00000
|
|
326 12D 0 0.00000 -0.03276 -0.53789 0.00000 -1.60140
|
|
327 12D+1 0.69937 0.00000 0.00000 0.90971 0.00000
|
|
328 12D-1 0.00000 1.01695 -0.23791 0.00000 -0.33904
|
|
329 12D+2 0.00000 -1.01896 -2.11890 0.00000 -0.25541
|
|
330 12D-2 0.18152 0.00000 0.00000 0.55046 0.00000
|
|
331 13F 0 0.00000 -0.00703 -0.05497 0.00000 -0.01123
|
|
332 13F+1 -0.02509 0.00000 0.00000 -0.00245 0.00000
|
|
333 13F-1 0.00000 0.07472 -0.01078 0.00000 -0.02075
|
|
334 13F+2 0.00000 -0.06140 -0.05348 0.00000 -0.03310
|
|
335 13F-2 -0.00394 0.00000 0.00000 0.00716 0.00000
|
|
336 13F+3 -0.00753 0.00000 0.00000 -0.00826 0.00000
|
|
337 13F-3 0.00000 -0.02057 -0.05955 0.00000 -0.05081
|
|
338 14F 0 0.00000 0.27161 0.17646 0.00000 0.39509
|
|
339 14F+1 0.57112 0.00000 0.00000 -0.14987 0.00000
|
|
340 14F-1 0.00000 -0.14887 -0.43220 0.00000 -0.15727
|
|
341 14F+2 0.00000 0.09703 0.51707 0.00000 0.33876
|
|
342 14F-2 0.13566 0.00000 0.00000 0.32922 0.00000
|
|
343 14F+3 0.10503 0.00000 0.00000 0.22278 0.00000
|
|
344 14F-3 0.00000 0.13127 0.11572 0.00000 0.62271
|
|
186 187 188 189 190
|
|
(B1U)--V (AG)--V (B3U)--V (B2U)--V (B1G)--V
|
|
Eigenvalues -- 3.30565 3.30833 3.38309 3.40208 3.46068
|
|
1 1 C 1S 0.01841 0.00718 0.00000 0.00000 0.00000
|
|
2 2S -0.09758 -0.07222 0.00000 0.00000 0.00000
|
|
3 3S -0.58091 -1.84820 0.00000 0.00000 0.00000
|
|
4 4S -5.99354 2.80990 0.00000 0.00000 0.00000
|
|
5 5S 13.28615 11.64141 0.00000 0.00000 0.00000
|
|
6 6S -0.55260 0.79622 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.07308 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.03383 0.00000
|
|
9 7PZ 0.08109 -0.04800 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.55312 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.04039 0.00000
|
|
12 8PZ 0.33050 -0.11295 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 2.95303 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 5.45618 0.00000
|
|
15 9PZ 8.52389 0.63122 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 -0.11128 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 2.59481 0.00000
|
|
18 10PZ 0.05768 2.47146 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.02059 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.14328 0.00000
|
|
21 11PZ 0.93538 0.10017 0.00000 0.00000 0.00000
|
|
22 12D 0 -0.06030 0.02111 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.07832 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.04608 0.00000
|
|
25 12D+2 -0.03723 0.02694 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.06455
|
|
27 13D 0 0.06728 -0.57724 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 -0.88857 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 -1.06225 0.00000
|
|
30 13D+2 0.48054 -0.20715 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 -0.67246
|
|
32 14D 0 0.29970 -0.47418 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 3.68764 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 5.66384 0.00000
|
|
35 14D+2 -2.82807 -0.40033 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 -1.69756
|
|
37 15D 0 2.13456 -2.82537 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.20390 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 1.45172 0.00000
|
|
40 15D+2 0.70532 -1.70337 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 -0.50979
|
|
42 16F 0 -0.00737 -0.04643 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.04560 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 -0.01526 0.00000
|
|
45 16F+2 -0.02197 -0.07656 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 -0.03536
|
|
47 16F+3 0.00000 0.00000 0.00870 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.02615 0.00000
|
|
49 17F 0 0.44227 0.05787 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 -0.50851 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 -0.30412 0.00000
|
|
52 17F+2 1.00419 0.70722 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 -0.17432
|
|
54 17F+3 0.00000 0.00000 -0.17643 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 -0.41565 0.00000
|
|
56 18F 0 -1.32322 -0.12554 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 -1.31213 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.19997 0.00000
|
|
59 18F+2 -0.00087 -0.17993 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 -0.80204
|
|
61 18F+3 0.00000 0.00000 -0.36275 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.38544 0.00000
|
|
63 19G 0 -0.00844 -0.03679 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 -0.10334 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 -0.06451 0.00000
|
|
66 19G+2 -0.08095 0.00616 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 -0.02308
|
|
68 19G+3 0.00000 0.00000 0.02702 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.06447 0.00000
|
|
70 19G+4 -0.11963 0.08431 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.10506
|
|
72 20G 0 -1.40130 0.44992 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 1.53562 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.53083 0.00000
|
|
75 20G+2 -1.83542 0.19878 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 -0.13576
|
|
77 20G+3 0.00000 0.00000 -0.50540 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 -0.72142 0.00000
|
|
79 20G+4 0.41707 -0.80838 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 -0.49879
|
|
81 2 C 1S -0.01841 0.00718 0.00000 0.00000 0.00000
|
|
82 2S 0.09758 -0.07222 0.00000 0.00000 0.00000
|
|
83 3S 0.58091 -1.84820 0.00000 0.00000 0.00000
|
|
84 4S 5.99354 2.80990 0.00000 0.00000 0.00000
|
|
85 5S -13.28615 11.64141 0.00000 0.00000 0.00000
|
|
86 6S 0.55260 0.79622 0.00000 0.00000 0.00000
|
|
87 7PX 0.00000 0.00000 0.07308 0.00000 0.00000
|
|
88 7PY 0.00000 0.00000 0.00000 0.03383 0.00000
|
|
89 7PZ 0.08109 0.04800 0.00000 0.00000 0.00000
|
|
90 8PX 0.00000 0.00000 0.55312 0.00000 0.00000
|
|
91 8PY 0.00000 0.00000 0.00000 0.04039 0.00000
|
|
92 8PZ 0.33050 0.11295 0.00000 0.00000 0.00000
|
|
93 9PX 0.00000 0.00000 2.95303 0.00000 0.00000
|
|
94 9PY 0.00000 0.00000 0.00000 5.45618 0.00000
|
|
95 9PZ 8.52389 -0.63122 0.00000 0.00000 0.00000
|
|
96 10PX 0.00000 0.00000 -0.11128 0.00000 0.00000
|
|
97 10PY 0.00000 0.00000 0.00000 2.59481 0.00000
|
|
98 10PZ 0.05768 -2.47146 0.00000 0.00000 0.00000
|
|
99 11PX 0.00000 0.00000 0.02059 0.00000 0.00000
|
|
100 11PY 0.00000 0.00000 0.00000 0.14328 0.00000
|
|
101 11PZ 0.93538 -0.10017 0.00000 0.00000 0.00000
|
|
102 12D 0 0.06030 0.02111 0.00000 0.00000 0.00000
|
|
103 12D+1 0.00000 0.00000 -0.07832 0.00000 0.00000
|
|
104 12D-1 0.00000 0.00000 0.00000 -0.04608 0.00000
|
|
105 12D+2 0.03723 0.02694 0.00000 0.00000 0.00000
|
|
106 12D-2 0.00000 0.00000 0.00000 0.00000 0.06455
|
|
107 13D 0 -0.06728 -0.57724 0.00000 0.00000 0.00000
|
|
108 13D+1 0.00000 0.00000 0.88857 0.00000 0.00000
|
|
109 13D-1 0.00000 0.00000 0.00000 1.06225 0.00000
|
|
110 13D+2 -0.48054 -0.20715 0.00000 0.00000 0.00000
|
|
111 13D-2 0.00000 0.00000 0.00000 0.00000 -0.67246
|
|
112 14D 0 -0.29970 -0.47418 0.00000 0.00000 0.00000
|
|
113 14D+1 0.00000 0.00000 -3.68764 0.00000 0.00000
|
|
114 14D-1 0.00000 0.00000 0.00000 -5.66384 0.00000
|
|
115 14D+2 2.82807 -0.40033 0.00000 0.00000 0.00000
|
|
116 14D-2 0.00000 0.00000 0.00000 0.00000 -1.69756
|
|
117 15D 0 -2.13456 -2.82537 0.00000 0.00000 0.00000
|
|
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128 16F-3 0.00000 0.00000 0.00000 0.02615 0.00000
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130 17F+1 0.00000 0.00000 -0.50851 0.00000 0.00000
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131 17F-1 0.00000 0.00000 0.00000 -0.30412 0.00000
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132 17F+2 1.00419 -0.70722 0.00000 0.00000 0.00000
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133 17F-2 0.00000 0.00000 0.00000 0.00000 0.17432
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134 17F+3 0.00000 0.00000 -0.17643 0.00000 0.00000
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135 17F-3 0.00000 0.00000 0.00000 -0.41565 0.00000
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138 18F-1 0.00000 0.00000 0.00000 0.19997 0.00000
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139 18F+2 -0.00087 0.17993 0.00000 0.00000 0.00000
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140 18F-2 0.00000 0.00000 0.00000 0.00000 0.80204
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141 18F+3 0.00000 0.00000 -0.36275 0.00000 0.00000
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142 18F-3 0.00000 0.00000 0.00000 0.38544 0.00000
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144 19G+1 0.00000 0.00000 0.10334 0.00000 0.00000
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145 19G-1 0.00000 0.00000 0.00000 0.06451 0.00000
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148 19G+3 0.00000 0.00000 -0.02702 0.00000 0.00000
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149 19G-3 0.00000 0.00000 0.00000 -0.06447 0.00000
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150 19G+4 0.11963 0.08431 0.00000 0.00000 0.00000
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151 19G-4 0.00000 0.00000 0.00000 0.00000 0.10506
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152 20G 0 1.40130 0.44992 0.00000 0.00000 0.00000
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153 20G+1 0.00000 0.00000 -1.53562 0.00000 0.00000
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154 20G-1 0.00000 0.00000 0.00000 -0.53083 0.00000
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155 20G+2 1.83542 0.19878 0.00000 0.00000 0.00000
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156 20G-2 0.00000 0.00000 0.00000 0.00000 -0.13576
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157 20G+3 0.00000 0.00000 0.50540 0.00000 0.00000
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158 20G-3 0.00000 0.00000 0.00000 0.72142 0.00000
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159 20G+4 -0.41707 -0.80838 0.00000 0.00000 0.00000
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160 20G-4 0.00000 0.00000 0.00000 0.00000 -0.49879
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161 3 H 1S -0.00004 -0.01473 0.00000 -0.01036 0.00000
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162 2S -1.21915 1.22055 0.00000 -1.18609 0.00000
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163 3S -2.00363 -5.02636 0.00000 -3.88846 0.00000
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164 4S 1.25770 -3.86529 0.00000 -1.69917 0.00000
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165 5S -0.51381 -0.06218 0.00000 -0.12483 0.00000
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166 6PX 0.00000 0.00000 0.02663 0.00000 0.07927
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167 6PY -0.01992 -0.05522 0.00000 -0.00550 0.00000
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168 6PZ 0.03052 -0.02859 0.00000 0.00030 0.00000
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169 7PX 0.00000 0.00000 -0.23667 0.00000 -0.88886
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170 7PY 0.21142 0.51819 0.00000 0.05995 0.00000
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171 7PZ -0.28898 0.19739 0.00000 -0.10513 0.00000
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172 8PX 0.00000 0.00000 -1.11833 0.00000 2.89360
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173 8PY 0.39337 0.87356 0.00000 0.42465 0.00000
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174 8PZ -2.82733 1.00695 0.00000 -0.15348 0.00000
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175 9PX 0.00000 0.00000 -0.06057 0.00000 1.08778
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176 9PY 1.19596 -1.32352 0.00000 -0.03136 0.00000
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177 9PZ -2.48081 1.92299 0.00000 -0.31534 0.00000
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178 10D 0 -0.04711 -0.01132 0.00000 0.00012 0.00000
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179 10D+1 0.00000 0.00000 0.02766 0.00000 0.00850
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180 10D-1 0.00344 -0.00702 0.00000 0.04430 0.00000
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181 10D+2 -0.00540 0.04293 0.00000 0.01084 0.00000
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182 10D-2 0.00000 0.00000 -0.03721 0.00000 0.05608
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183 11D 0 1.04944 0.08367 0.00000 -0.17621 0.00000
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184 11D+1 0.00000 0.00000 -0.39725 0.00000 -0.15269
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185 11D-1 0.32493 -0.24091 0.00000 -0.42386 0.00000
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186 11D+2 0.19480 -0.34164 0.00000 -0.34362 0.00000
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187 11D-2 0.00000 0.00000 0.45126 0.00000 -0.87547
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188 12D 0 1.80599 -0.43524 0.00000 0.11157 0.00000
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189 12D+1 0.00000 0.00000 -0.10701 0.00000 -0.32413
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190 12D-1 0.38684 0.02908 0.00000 -0.70921 0.00000
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191 12D+2 0.23389 -0.86173 0.00000 -0.66920 0.00000
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192 12D-2 0.00000 0.00000 0.06778 0.00000 -1.16191
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193 13F 0 -0.00634 -0.00712 0.00000 0.04900 0.00000
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194 13F+1 0.00000 0.00000 -0.01214 0.00000 0.00253
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195 13F-1 -0.04029 0.01848 0.00000 0.01033 0.00000
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196 13F+2 0.00821 -0.03266 0.00000 0.02836 0.00000
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197 13F-2 0.00000 0.00000 0.00311 0.00000 0.03028
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198 13F+3 0.00000 0.00000 -0.01133 0.00000 -0.02896
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199 13F-3 -0.01334 -0.01508 0.00000 0.00798 0.00000
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200 14F 0 -0.54392 0.03706 0.00000 -0.43059 0.00000
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201 14F+1 0.00000 0.00000 0.23405 0.00000 -0.18883
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202 14F-1 -0.58660 0.27259 0.00000 0.60002 0.00000
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203 14F+2 -0.29955 0.49361 0.00000 -0.39742 0.00000
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204 14F-2 0.00000 0.00000 0.32504 0.00000 0.39229
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205 14F+3 0.00000 0.00000 0.05778 0.00000 -0.45051
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206 14F-3 -0.03996 0.53225 0.00000 0.31540 0.00000
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207 4 H 1S -0.00004 -0.01473 0.00000 0.01036 0.00000
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208 2S -1.21915 1.22055 0.00000 1.18609 0.00000
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209 3S -2.00363 -5.02636 0.00000 3.88846 0.00000
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210 4S 1.25770 -3.86529 0.00000 1.69917 0.00000
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211 5S -0.51381 -0.06218 0.00000 0.12483 0.00000
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212 6PX 0.00000 0.00000 0.02663 0.00000 -0.07927
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213 6PY 0.01992 0.05522 0.00000 -0.00550 0.00000
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214 6PZ 0.03052 -0.02859 0.00000 -0.00030 0.00000
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215 7PX 0.00000 0.00000 -0.23667 0.00000 0.88886
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216 7PY -0.21142 -0.51819 0.00000 0.05995 0.00000
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217 7PZ -0.28898 0.19739 0.00000 0.10513 0.00000
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218 8PX 0.00000 0.00000 -1.11833 0.00000 -2.89360
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219 8PY -0.39337 -0.87356 0.00000 0.42465 0.00000
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220 8PZ -2.82733 1.00695 0.00000 0.15348 0.00000
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221 9PX 0.00000 0.00000 -0.06057 0.00000 -1.08778
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222 9PY -1.19596 1.32352 0.00000 -0.03136 0.00000
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223 9PZ -2.48081 1.92299 0.00000 0.31534 0.00000
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224 10D 0 -0.04711 -0.01132 0.00000 -0.00012 0.00000
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225 10D+1 0.00000 0.00000 0.02766 0.00000 -0.00850
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226 10D-1 -0.00344 0.00702 0.00000 0.04430 0.00000
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227 10D+2 -0.00540 0.04293 0.00000 -0.01084 0.00000
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228 10D-2 0.00000 0.00000 0.03721 0.00000 0.05608
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|
229 11D 0 1.04944 0.08367 0.00000 0.17621 0.00000
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230 11D+1 0.00000 0.00000 -0.39725 0.00000 0.15269
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231 11D-1 -0.32493 0.24091 0.00000 -0.42386 0.00000
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232 11D+2 0.19480 -0.34164 0.00000 0.34362 0.00000
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233 11D-2 0.00000 0.00000 -0.45126 0.00000 -0.87547
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234 12D 0 1.80599 -0.43524 0.00000 -0.11157 0.00000
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235 12D+1 0.00000 0.00000 -0.10701 0.00000 0.32413
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236 12D-1 -0.38684 -0.02908 0.00000 -0.70921 0.00000
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|
237 12D+2 0.23389 -0.86173 0.00000 0.66920 0.00000
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238 12D-2 0.00000 0.00000 -0.06778 0.00000 -1.16191
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239 13F 0 -0.00634 -0.00712 0.00000 -0.04900 0.00000
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240 13F+1 0.00000 0.00000 -0.01214 0.00000 -0.00253
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241 13F-1 0.04029 -0.01848 0.00000 0.01033 0.00000
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|
242 13F+2 0.00821 -0.03266 0.00000 -0.02836 0.00000
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|
243 13F-2 0.00000 0.00000 -0.00311 0.00000 0.03028
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|
244 13F+3 0.00000 0.00000 -0.01133 0.00000 0.02896
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|
245 13F-3 0.01334 0.01508 0.00000 0.00798 0.00000
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|
246 14F 0 -0.54392 0.03706 0.00000 0.43059 0.00000
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|
247 14F+1 0.00000 0.00000 0.23405 0.00000 0.18883
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|
248 14F-1 0.58660 -0.27259 0.00000 0.60002 0.00000
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|
249 14F+2 -0.29955 0.49361 0.00000 0.39742 0.00000
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250 14F-2 0.00000 0.00000 -0.32504 0.00000 0.39229
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251 14F+3 0.00000 0.00000 0.05778 0.00000 0.45051
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252 14F-3 0.03996 -0.53225 0.00000 0.31540 0.00000
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|
253 5 H 1S 0.00004 -0.01473 0.00000 -0.01036 0.00000
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|
254 2S 1.21915 1.22055 0.00000 -1.18609 0.00000
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|
255 3S 2.00363 -5.02636 0.00000 -3.88846 0.00000
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|
256 4S -1.25770 -3.86529 0.00000 -1.69917 0.00000
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|
257 5S 0.51381 -0.06218 0.00000 -0.12483 0.00000
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|
258 6PX 0.00000 0.00000 0.02663 0.00000 0.07927
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|
259 6PY 0.01992 -0.05522 0.00000 -0.00550 0.00000
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260 6PZ 0.03052 0.02859 0.00000 -0.00030 0.00000
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|
261 7PX 0.00000 0.00000 -0.23667 0.00000 -0.88886
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262 7PY -0.21142 0.51819 0.00000 0.05995 0.00000
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|
263 7PZ -0.28898 -0.19739 0.00000 0.10513 0.00000
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|
264 8PX 0.00000 0.00000 -1.11833 0.00000 2.89360
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265 8PY -0.39337 0.87356 0.00000 0.42465 0.00000
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266 8PZ -2.82733 -1.00695 0.00000 0.15348 0.00000
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267 9PX 0.00000 0.00000 -0.06057 0.00000 1.08778
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268 9PY -1.19596 -1.32352 0.00000 -0.03136 0.00000
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269 9PZ -2.48081 -1.92299 0.00000 0.31534 0.00000
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|
270 10D 0 0.04711 -0.01132 0.00000 0.00012 0.00000
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|
271 10D+1 0.00000 0.00000 -0.02766 0.00000 -0.00850
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|
272 10D-1 0.00344 0.00702 0.00000 -0.04430 0.00000
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|
273 10D+2 0.00540 0.04293 0.00000 0.01084 0.00000
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274 10D-2 0.00000 0.00000 -0.03721 0.00000 0.05608
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|
275 11D 0 -1.04944 0.08367 0.00000 -0.17621 0.00000
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|
276 11D+1 0.00000 0.00000 0.39725 0.00000 0.15269
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|
277 11D-1 0.32493 0.24091 0.00000 0.42386 0.00000
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|
278 11D+2 -0.19480 -0.34164 0.00000 -0.34362 0.00000
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|
279 11D-2 0.00000 0.00000 0.45126 0.00000 -0.87547
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|
280 12D 0 -1.80599 -0.43524 0.00000 0.11157 0.00000
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|
281 12D+1 0.00000 0.00000 0.10701 0.00000 0.32413
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|
282 12D-1 0.38684 -0.02908 0.00000 0.70921 0.00000
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|
283 12D+2 -0.23389 -0.86173 0.00000 -0.66920 0.00000
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|
284 12D-2 0.00000 0.00000 0.06778 0.00000 -1.16191
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285 13F 0 -0.00634 0.00712 0.00000 -0.04900 0.00000
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|
286 13F+1 0.00000 0.00000 -0.01214 0.00000 0.00253
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|
287 13F-1 0.04029 0.01848 0.00000 0.01033 0.00000
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|
288 13F+2 0.00821 0.03266 0.00000 -0.02836 0.00000
|
|
289 13F-2 0.00000 0.00000 -0.00311 0.00000 -0.03028
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|
290 13F+3 0.00000 0.00000 -0.01133 0.00000 -0.02896
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|
291 13F-3 0.01334 -0.01508 0.00000 0.00798 0.00000
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|
292 14F 0 -0.54392 -0.03706 0.00000 0.43059 0.00000
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|
293 14F+1 0.00000 0.00000 0.23405 0.00000 -0.18883
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|
294 14F-1 0.58660 0.27259 0.00000 0.60002 0.00000
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|
295 14F+2 -0.29955 -0.49361 0.00000 0.39742 0.00000
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|
296 14F-2 0.00000 0.00000 -0.32504 0.00000 -0.39229
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|
297 14F+3 0.00000 0.00000 0.05778 0.00000 -0.45051
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|
298 14F-3 0.03996 0.53225 0.00000 0.31540 0.00000
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|
299 6 H 1S 0.00004 -0.01473 0.00000 0.01036 0.00000
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300 2S 1.21915 1.22055 0.00000 1.18609 0.00000
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|
301 3S 2.00363 -5.02636 0.00000 3.88846 0.00000
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|
302 4S -1.25770 -3.86529 0.00000 1.69917 0.00000
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|
303 5S 0.51381 -0.06218 0.00000 0.12483 0.00000
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|
304 6PX 0.00000 0.00000 0.02663 0.00000 -0.07927
|
|
305 6PY -0.01992 0.05522 0.00000 -0.00550 0.00000
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|
306 6PZ 0.03052 0.02859 0.00000 0.00030 0.00000
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|
307 7PX 0.00000 0.00000 -0.23667 0.00000 0.88886
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|
308 7PY 0.21142 -0.51819 0.00000 0.05995 0.00000
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309 7PZ -0.28898 -0.19739 0.00000 -0.10513 0.00000
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|
310 8PX 0.00000 0.00000 -1.11833 0.00000 -2.89360
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|
311 8PY 0.39337 -0.87356 0.00000 0.42465 0.00000
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312 8PZ -2.82733 -1.00695 0.00000 -0.15348 0.00000
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|
313 9PX 0.00000 0.00000 -0.06057 0.00000 -1.08778
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|
314 9PY 1.19596 1.32352 0.00000 -0.03136 0.00000
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|
315 9PZ -2.48081 -1.92299 0.00000 -0.31534 0.00000
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316 10D 0 0.04711 -0.01132 0.00000 -0.00012 0.00000
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317 10D+1 0.00000 0.00000 -0.02766 0.00000 0.00850
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318 10D-1 -0.00344 -0.00702 0.00000 -0.04430 0.00000
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|
319 10D+2 0.00540 0.04293 0.00000 -0.01084 0.00000
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320 10D-2 0.00000 0.00000 0.03721 0.00000 0.05608
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|
321 11D 0 -1.04944 0.08367 0.00000 0.17621 0.00000
|
|
322 11D+1 0.00000 0.00000 0.39725 0.00000 -0.15269
|
|
323 11D-1 -0.32493 -0.24091 0.00000 0.42386 0.00000
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|
324 11D+2 -0.19480 -0.34164 0.00000 0.34362 0.00000
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325 11D-2 0.00000 0.00000 -0.45126 0.00000 -0.87547
|
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326 12D 0 -1.80599 -0.43524 0.00000 -0.11157 0.00000
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|
327 12D+1 0.00000 0.00000 0.10701 0.00000 -0.32413
|
|
328 12D-1 -0.38684 0.02908 0.00000 0.70921 0.00000
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|
329 12D+2 -0.23389 -0.86173 0.00000 0.66920 0.00000
|
|
330 12D-2 0.00000 0.00000 -0.06778 0.00000 -1.16191
|
|
331 13F 0 -0.00634 0.00712 0.00000 0.04900 0.00000
|
|
332 13F+1 0.00000 0.00000 -0.01214 0.00000 -0.00253
|
|
333 13F-1 -0.04029 -0.01848 0.00000 0.01033 0.00000
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334 13F+2 0.00821 0.03266 0.00000 0.02836 0.00000
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335 13F-2 0.00000 0.00000 0.00311 0.00000 -0.03028
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336 13F+3 0.00000 0.00000 -0.01133 0.00000 0.02896
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337 13F-3 -0.01334 0.01508 0.00000 0.00798 0.00000
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|
338 14F 0 -0.54392 -0.03706 0.00000 -0.43059 0.00000
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|
339 14F+1 0.00000 0.00000 0.23405 0.00000 0.18883
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340 14F-1 -0.58660 -0.27259 0.00000 0.60002 0.00000
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|
341 14F+2 -0.29955 -0.49361 0.00000 -0.39742 0.00000
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342 14F-2 0.00000 0.00000 0.32504 0.00000 -0.39229
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343 14F+3 0.00000 0.00000 0.05778 0.00000 0.45051
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|
344 14F-3 -0.03996 -0.53225 0.00000 0.31540 0.00000
|
|
191 192 193 194 195
|
|
(B2U)--V (B3G)--V (B1U)--V (AU)--V (AG)--V
|
|
Eigenvalues -- 3.63547 3.63868 3.64993 3.66727 3.69194
|
|
1 1 C 1S 0.00000 0.00000 0.01773 0.00000 0.04026
|
|
2 2S 0.00000 0.00000 -0.12428 0.00000 -0.16842
|
|
3 3S 0.00000 0.00000 -2.58629 0.00000 -2.60566
|
|
4 4S 0.00000 0.00000 13.94623 0.00000 4.44592
|
|
5 5S 0.00000 0.00000 -4.45063 0.00000 9.69462
|
|
6 6S 0.00000 0.00000 1.19699 0.00000 1.64034
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.06122 0.01802 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.05620 0.00000 0.05471
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY -0.35319 -0.38780 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.23218 0.00000 1.38229
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 3.49118 3.22717 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 -5.34669 0.00000 0.27983
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 9.70903 17.78219 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 11.51695 0.00000 -1.67680
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.22317 -0.05180 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.16495 0.00000 -0.43349
|
|
22 12D 0 0.00000 0.00000 -0.03226 0.00000 0.07069
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00288 0.01856 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.01463 0.00000 0.03465
|
|
26 12D-2 0.00000 0.00000 0.00000 0.06583 0.00000
|
|
27 13D 0 0.00000 0.00000 0.34938 0.00000 -0.47960
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 -0.17653 -0.20876 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.12524 0.00000 -0.75100
|
|
31 13D-2 0.00000 0.00000 0.00000 -0.54636 0.00000
|
|
32 14D 0 0.00000 0.00000 5.76121 0.00000 3.34701
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 7.25948 19.12978 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 9.84825 0.00000 -2.07290
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301 3S 7.34856 -17.38877 1.41688 0.00000 -5.85217
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302 4S 9.49724 -16.40549 5.99247 0.00000 -3.39632
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303 5S 0.17338 -0.11372 0.19827 0.00000 -0.12198
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304 6PX 0.00000 0.00000 0.00000 0.05011 0.00000
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305 6PY -0.05569 -0.00121 -0.00733 0.00000 0.04881
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306 6PZ -0.01026 0.02473 -0.06462 0.00000 0.00756
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|
307 7PX 0.00000 0.00000 0.00000 -0.66031 0.00000
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308 7PY 0.61950 -0.06132 0.25550 0.00000 -0.46960
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309 7PZ 0.08890 -0.30188 1.02987 0.00000 -0.05526
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310 8PX 0.00000 0.00000 0.00000 0.90301 0.00000
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311 8PY 1.58174 -1.96366 1.63938 0.00000 -2.04413
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312 8PZ -2.51757 -1.65692 -2.46275 0.00000 -2.17610
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313 9PX 0.00000 0.00000 0.00000 0.64861 0.00000
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314 9PY 1.38630 -1.37455 1.46192 0.00000 -0.29732
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315 9PZ -1.72670 -1.70945 -0.01846 0.00000 -0.63396
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316 10D 0 0.04752 0.00024 0.04009 0.00000 0.04188
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317 10D+1 0.00000 0.00000 0.00000 -0.03240 0.00000
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318 10D-1 0.03182 0.02395 0.03303 0.00000 -0.01048
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319 10D+2 -0.03366 0.06678 -0.03523 0.00000 -0.03677
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320 10D-2 0.00000 0.00000 0.00000 -0.02538 0.00000
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321 11D 0 -0.80549 -0.44590 -0.57410 0.00000 -0.82480
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|
322 11D+1 0.00000 0.00000 0.00000 0.73238 0.00000
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323 11D-1 -0.52168 -0.62370 0.02416 0.00000 -0.29152
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324 11D+2 0.22514 -1.16858 0.15503 0.00000 0.64095
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325 11D-2 0.00000 0.00000 0.00000 0.62150 0.00000
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326 12D 0 -1.19439 0.03305 -0.08703 0.00000 -0.97035
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327 12D+1 0.00000 0.00000 0.00000 -0.10828 0.00000
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328 12D-1 -0.77752 -0.29355 -0.18695 0.00000 0.26864
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329 12D+2 0.66570 -1.55069 0.10289 0.00000 0.16223
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330 12D-2 0.00000 0.00000 0.00000 0.75608 0.00000
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331 13F 0 0.02749 -0.00261 -0.03657 0.00000 0.01610
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|
332 13F+1 0.00000 0.00000 0.00000 0.02551 0.00000
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333 13F-1 -0.01165 -0.04391 -0.03833 0.00000 -0.05169
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334 13F+2 0.01062 0.00183 -0.01273 0.00000 0.04038
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335 13F-2 0.00000 0.00000 0.00000 0.05670 0.00000
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336 13F+3 0.00000 0.00000 0.00000 -0.03923 0.00000
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337 13F-3 -0.00724 -0.01716 -0.02483 0.00000 0.00689
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338 14F 0 -0.29820 0.19913 0.27498 0.00000 -0.41037
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339 14F+1 0.00000 0.00000 0.00000 -0.09836 0.00000
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340 14F-1 -0.34214 -0.54931 -0.08131 0.00000 -0.34647
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|
341 14F+2 0.17903 -0.01808 0.37783 0.00000 -0.16332
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|
342 14F-2 0.00000 0.00000 0.00000 0.66421 0.00000
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343 14F+3 0.00000 0.00000 0.00000 -0.36297 0.00000
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|
344 14F-3 0.50636 -0.91879 0.33368 0.00000 0.16758
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|
196 197 198 199 200
|
|
(B2U)--V (B3U)--V (B3U)--V (B2G)--V (B2U)--V
|
|
Eigenvalues -- 3.72290 3.73244 3.77258 3.79326 3.83541
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|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
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7 7PX 0.00000 0.10640 -0.00231 0.03964 0.00000
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8 7PY 0.03755 0.00000 0.00000 0.00000 0.10390
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9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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10 8PX 0.00000 0.36405 0.08949 -0.11760 0.00000
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11 8PY 0.32361 0.00000 0.00000 0.00000 -0.73180
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12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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13 9PX 0.00000 5.10568 0.41412 7.74186 0.00000
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14 9PY 2.84245 0.00000 0.00000 0.00000 12.72057
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15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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16 10PX 0.00000 1.19401 1.08431 3.65404 0.00000
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17 10PY 2.25730 0.00000 0.00000 0.00000 10.20535
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18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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19 11PX 0.00000 0.09835 0.06757 0.33905 0.00000
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20 11PY -0.26210 0.00000 0.00000 0.00000 0.17027
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21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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23 12D+1 0.00000 -0.01191 -0.03660 -0.00125 0.00000
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24 12D-1 0.00715 0.00000 0.00000 0.00000 0.02266
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25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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28 13D+1 0.00000 0.34597 0.99592 -0.31044 0.00000
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29 13D-1 -0.31190 0.00000 0.00000 0.00000 -0.18678
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30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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33 14D+1 0.00000 0.61068 0.66659 -1.73806 0.00000
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34 14D-1 6.37534 0.00000 0.00000 0.00000 6.69755
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35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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38 15D+1 0.00000 -0.00181 0.18661 0.16926 0.00000
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|
39 15D-1 1.20503 0.00000 0.00000 0.00000 3.12306
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40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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43 16F+1 0.00000 0.03293 -0.05091 -0.05382 0.00000
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44 16F-1 -0.00287 0.00000 0.00000 0.00000 0.00238
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45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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47 16F+3 0.00000 -0.01281 -0.04795 -0.03547 0.00000
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|
48 16F-3 0.05226 0.00000 0.00000 0.00000 0.05215
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|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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50 17F+1 0.00000 -0.69175 1.17087 1.95100 0.00000
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51 17F-1 0.89224 0.00000 0.00000 0.00000 -0.72907
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52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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54 17F+3 0.00000 -0.82626 0.94432 0.12697 0.00000
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55 17F-3 -0.67407 0.00000 0.00000 0.00000 -1.72127
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56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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57 18F+1 0.00000 -0.79317 1.29196 1.00917 0.00000
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58 18F-1 -0.43956 0.00000 0.00000 0.00000 0.04173
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59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 18F+3 0.00000 -0.60496 0.58913 0.28135 0.00000
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62 18F-3 -0.28333 0.00000 0.00000 0.00000 -0.54005
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63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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64 19G+1 0.00000 -0.06061 0.01534 -0.12822 0.00000
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65 19G-1 0.01457 0.00000 0.00000 0.00000 -0.18626
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66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 19G+3 0.00000 -0.15122 -0.06995 -0.14424 0.00000
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69 19G-3 0.06311 0.00000 0.00000 0.00000 -0.07528
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70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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73 20G+1 0.00000 0.21705 0.07357 0.33136 0.00000
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74 20G-1 1.57939 0.00000 0.00000 0.00000 1.41531
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75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.29797 0.44270 0.90368 0.00000
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78 20G-3 -0.81766 0.00000 0.00000 0.00000 -0.43128
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79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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81 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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82 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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83 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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84 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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85 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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86 6S 0.00000 0.00000 0.00000 0.00000 0.00000
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87 7PX 0.00000 0.10640 -0.00231 -0.03964 0.00000
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88 7PY 0.03755 0.00000 0.00000 0.00000 0.10390
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89 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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90 8PX 0.00000 0.36405 0.08949 0.11760 0.00000
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91 8PY 0.32361 0.00000 0.00000 0.00000 -0.73180
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92 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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93 9PX 0.00000 5.10568 0.41412 -7.74186 0.00000
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94 9PY 2.84245 0.00000 0.00000 0.00000 12.72057
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95 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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96 10PX 0.00000 1.19401 1.08431 -3.65404 0.00000
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97 10PY 2.25730 0.00000 0.00000 0.00000 10.20535
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98 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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99 11PX 0.00000 0.09835 0.06757 -0.33905 0.00000
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100 11PY -0.26210 0.00000 0.00000 0.00000 0.17027
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101 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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102 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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103 12D+1 0.00000 0.01191 0.03660 -0.00125 0.00000
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104 12D-1 -0.00715 0.00000 0.00000 0.00000 -0.02266
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105 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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107 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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108 13D+1 0.00000 -0.34597 -0.99592 -0.31044 0.00000
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109 13D-1 0.31190 0.00000 0.00000 0.00000 0.18678
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110 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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112 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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113 14D+1 0.00000 -0.61068 -0.66659 -1.73806 0.00000
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114 14D-1 -6.37534 0.00000 0.00000 0.00000 -6.69755
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115 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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117 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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118 15D+1 0.00000 0.00181 -0.18661 0.16926 0.00000
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119 15D-1 -1.20503 0.00000 0.00000 0.00000 -3.12306
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120 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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122 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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123 16F+1 0.00000 0.03293 -0.05091 0.05382 0.00000
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124 16F-1 -0.00287 0.00000 0.00000 0.00000 0.00238
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125 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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127 16F+3 0.00000 -0.01281 -0.04795 0.03547 0.00000
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128 16F-3 0.05226 0.00000 0.00000 0.00000 0.05215
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|
129 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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130 17F+1 0.00000 -0.69175 1.17087 -1.95100 0.00000
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|
131 17F-1 0.89224 0.00000 0.00000 0.00000 -0.72907
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132 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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134 17F+3 0.00000 -0.82626 0.94432 -0.12697 0.00000
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135 17F-3 -0.67407 0.00000 0.00000 0.00000 -1.72127
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136 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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137 18F+1 0.00000 -0.79317 1.29196 -1.00917 0.00000
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138 18F-1 -0.43956 0.00000 0.00000 0.00000 0.04173
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139 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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141 18F+3 0.00000 -0.60496 0.58913 -0.28135 0.00000
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142 18F-3 -0.28333 0.00000 0.00000 0.00000 -0.54005
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143 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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144 19G+1 0.00000 0.06061 -0.01534 -0.12822 0.00000
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145 19G-1 -0.01457 0.00000 0.00000 0.00000 0.18626
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146 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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148 19G+3 0.00000 0.15122 0.06995 -0.14424 0.00000
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149 19G-3 -0.06311 0.00000 0.00000 0.00000 0.07528
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150 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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152 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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153 20G+1 0.00000 -0.21705 -0.07357 0.33136 0.00000
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154 20G-1 -1.57939 0.00000 0.00000 0.00000 -1.41531
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155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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157 20G+3 0.00000 -0.29797 -0.44270 0.90368 0.00000
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158 20G-3 0.81766 0.00000 0.00000 0.00000 0.43128
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159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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161 3 H 1S 0.00406 0.00000 0.00000 0.00000 -0.01667
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162 2S -0.81231 0.00000 0.00000 0.00000 -1.57037
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|
163 3S -4.95037 0.00000 0.00000 0.00000 -10.51076
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164 4S -3.28431 0.00000 0.00000 0.00000 -9.03594
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165 5S 0.20602 0.00000 0.00000 0.00000 -0.12166
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166 6PX 0.00000 -0.01548 -0.05732 -0.05414 0.00000
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167 6PY -0.01382 0.00000 0.00000 0.00000 -0.05685
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168 6PZ 0.00564 0.00000 0.00000 0.00000 -0.04670
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169 7PX 0.00000 0.24973 0.65189 0.59512 0.00000
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170 7PY 0.16650 0.00000 0.00000 0.00000 0.91974
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171 7PZ -0.15450 0.00000 0.00000 0.00000 0.66727
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172 8PX 0.00000 -2.61226 -0.65102 -1.58837 0.00000
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173 8PY 2.62703 0.00000 0.00000 0.00000 0.79136
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174 8PZ -2.60553 0.00000 0.00000 0.00000 0.96558
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175 9PX 0.00000 -0.63660 -0.47353 -1.10146 0.00000
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176 9PY 1.15726 0.00000 0.00000 0.00000 1.02648
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177 9PZ -0.88409 0.00000 0.00000 0.00000 -0.50017
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178 10D 0 -0.01650 0.00000 0.00000 0.00000 0.05321
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179 10D+1 0.00000 -0.06006 0.03818 0.00598 0.00000
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180 10D-1 -0.02874 0.00000 0.00000 0.00000 -0.05390
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181 10D+2 -0.06520 0.00000 0.00000 0.00000 0.01984
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182 10D-2 0.00000 -0.03583 -0.05337 -0.06193 0.00000
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183 11D 0 0.47818 0.00000 0.00000 0.00000 -1.16517
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184 11D+1 0.00000 1.02158 -0.50799 -0.02355 0.00000
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185 11D-1 0.71420 0.00000 0.00000 0.00000 0.35088
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186 11D+2 1.08029 0.00000 0.00000 0.00000 -0.16507
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187 11D-2 0.00000 0.73669 0.66157 1.01739 0.00000
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188 12D 0 0.98517 0.00000 0.00000 0.00000 -0.28242
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189 12D+1 0.00000 1.09194 -0.43353 0.09775 0.00000
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190 12D-1 0.66545 0.00000 0.00000 0.00000 0.57257
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191 12D+2 0.77646 0.00000 0.00000 0.00000 -0.55676
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192 12D-2 0.00000 0.53880 0.92075 1.08681 0.00000
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193 13F 0 0.03975 0.00000 0.00000 0.00000 0.04001
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194 13F+1 0.00000 0.00065 0.00530 0.00744 0.00000
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195 13F-1 -0.02580 0.00000 0.00000 0.00000 0.04900
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196 13F+2 0.01790 0.00000 0.00000 0.00000 0.02213
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197 13F-2 0.00000 -0.03233 -0.01203 -0.03303 0.00000
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198 13F+3 0.00000 0.03004 0.00004 0.01819 0.00000
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199 13F-3 -0.00400 0.00000 0.00000 0.00000 0.01241
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200 14F 0 0.04135 0.00000 0.00000 0.00000 0.51852
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201 14F+1 0.00000 -0.39925 0.28199 0.11421 0.00000
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202 14F-1 -0.14244 0.00000 0.00000 0.00000 0.31847
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203 14F+2 -0.03992 0.00000 0.00000 0.00000 0.27866
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204 14F-2 0.00000 -0.55290 0.10766 -0.07210 0.00000
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205 14F+3 0.00000 0.15095 0.66070 0.73444 0.00000
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206 14F-3 -0.56645 0.00000 0.00000 0.00000 0.11004
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207 4 H 1S -0.00406 0.00000 0.00000 0.00000 0.01667
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208 2S 0.81231 0.00000 0.00000 0.00000 1.57037
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209 3S 4.95037 0.00000 0.00000 0.00000 10.51076
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210 4S 3.28431 0.00000 0.00000 0.00000 9.03594
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211 5S -0.20602 0.00000 0.00000 0.00000 0.12166
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|
212 6PX 0.00000 -0.01548 -0.05732 -0.05414 0.00000
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213 6PY -0.01382 0.00000 0.00000 0.00000 -0.05685
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214 6PZ -0.00564 0.00000 0.00000 0.00000 0.04670
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215 7PX 0.00000 0.24973 0.65189 0.59512 0.00000
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216 7PY 0.16650 0.00000 0.00000 0.00000 0.91974
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217 7PZ 0.15450 0.00000 0.00000 0.00000 -0.66727
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218 8PX 0.00000 -2.61226 -0.65102 -1.58837 0.00000
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219 8PY 2.62703 0.00000 0.00000 0.00000 0.79136
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220 8PZ 2.60553 0.00000 0.00000 0.00000 -0.96558
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221 9PX 0.00000 -0.63660 -0.47353 -1.10146 0.00000
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222 9PY 1.15726 0.00000 0.00000 0.00000 1.02648
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223 9PZ 0.88409 0.00000 0.00000 0.00000 0.50017
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224 10D 0 0.01650 0.00000 0.00000 0.00000 -0.05321
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225 10D+1 0.00000 -0.06006 0.03818 0.00598 0.00000
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226 10D-1 -0.02874 0.00000 0.00000 0.00000 -0.05390
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227 10D+2 0.06520 0.00000 0.00000 0.00000 -0.01984
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228 10D-2 0.00000 0.03583 0.05337 0.06193 0.00000
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229 11D 0 -0.47818 0.00000 0.00000 0.00000 1.16517
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230 11D+1 0.00000 1.02158 -0.50799 -0.02355 0.00000
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231 11D-1 0.71420 0.00000 0.00000 0.00000 0.35088
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232 11D+2 -1.08029 0.00000 0.00000 0.00000 0.16507
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233 11D-2 0.00000 -0.73669 -0.66157 -1.01739 0.00000
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234 12D 0 -0.98517 0.00000 0.00000 0.00000 0.28242
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235 12D+1 0.00000 1.09194 -0.43353 0.09775 0.00000
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236 12D-1 0.66545 0.00000 0.00000 0.00000 0.57257
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237 12D+2 -0.77646 0.00000 0.00000 0.00000 0.55676
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238 12D-2 0.00000 -0.53880 -0.92075 -1.08681 0.00000
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239 13F 0 -0.03975 0.00000 0.00000 0.00000 -0.04001
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240 13F+1 0.00000 0.00065 0.00530 0.00744 0.00000
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241 13F-1 -0.02580 0.00000 0.00000 0.00000 0.04900
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242 13F+2 -0.01790 0.00000 0.00000 0.00000 -0.02213
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243 13F-2 0.00000 0.03233 0.01203 0.03303 0.00000
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244 13F+3 0.00000 0.03004 0.00004 0.01819 0.00000
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245 13F-3 -0.00400 0.00000 0.00000 0.00000 0.01241
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246 14F 0 -0.04135 0.00000 0.00000 0.00000 -0.51852
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247 14F+1 0.00000 -0.39925 0.28199 0.11421 0.00000
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248 14F-1 -0.14244 0.00000 0.00000 0.00000 0.31847
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249 14F+2 0.03992 0.00000 0.00000 0.00000 -0.27866
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250 14F-2 0.00000 0.55290 -0.10766 0.07210 0.00000
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251 14F+3 0.00000 0.15095 0.66070 0.73444 0.00000
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252 14F-3 -0.56645 0.00000 0.00000 0.00000 0.11004
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253 5 H 1S 0.00406 0.00000 0.00000 0.00000 -0.01667
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254 2S -0.81231 0.00000 0.00000 0.00000 -1.57037
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255 3S -4.95037 0.00000 0.00000 0.00000 -10.51076
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256 4S -3.28431 0.00000 0.00000 0.00000 -9.03594
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257 5S 0.20602 0.00000 0.00000 0.00000 -0.12166
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258 6PX 0.00000 -0.01548 -0.05732 0.05414 0.00000
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259 6PY -0.01382 0.00000 0.00000 0.00000 -0.05685
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260 6PZ -0.00564 0.00000 0.00000 0.00000 0.04670
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261 7PX 0.00000 0.24973 0.65189 -0.59512 0.00000
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262 7PY 0.16650 0.00000 0.00000 0.00000 0.91974
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263 7PZ 0.15450 0.00000 0.00000 0.00000 -0.66727
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264 8PX 0.00000 -2.61226 -0.65102 1.58837 0.00000
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265 8PY 2.62703 0.00000 0.00000 0.00000 0.79136
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266 8PZ 2.60553 0.00000 0.00000 0.00000 -0.96558
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267 9PX 0.00000 -0.63660 -0.47353 1.10146 0.00000
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268 9PY 1.15726 0.00000 0.00000 0.00000 1.02648
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269 9PZ 0.88409 0.00000 0.00000 0.00000 0.50017
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270 10D 0 -0.01650 0.00000 0.00000 0.00000 0.05321
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271 10D+1 0.00000 0.06006 -0.03818 0.00598 0.00000
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272 10D-1 0.02874 0.00000 0.00000 0.00000 0.05390
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273 10D+2 -0.06520 0.00000 0.00000 0.00000 0.01984
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274 10D-2 0.00000 -0.03583 -0.05337 0.06193 0.00000
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275 11D 0 0.47818 0.00000 0.00000 0.00000 -1.16517
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276 11D+1 0.00000 -1.02158 0.50799 -0.02355 0.00000
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277 11D-1 -0.71420 0.00000 0.00000 0.00000 -0.35088
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278 11D+2 1.08029 0.00000 0.00000 0.00000 -0.16507
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279 11D-2 0.00000 0.73669 0.66157 -1.01739 0.00000
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280 12D 0 0.98517 0.00000 0.00000 0.00000 -0.28242
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281 12D+1 0.00000 -1.09194 0.43353 0.09775 0.00000
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282 12D-1 -0.66545 0.00000 0.00000 0.00000 -0.57257
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283 12D+2 0.77646 0.00000 0.00000 0.00000 -0.55676
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284 12D-2 0.00000 0.53880 0.92075 -1.08681 0.00000
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285 13F 0 -0.03975 0.00000 0.00000 0.00000 -0.04001
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286 13F+1 0.00000 0.00065 0.00530 -0.00744 0.00000
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287 13F-1 -0.02580 0.00000 0.00000 0.00000 0.04900
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288 13F+2 -0.01790 0.00000 0.00000 0.00000 -0.02213
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289 13F-2 0.00000 0.03233 0.01203 -0.03303 0.00000
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290 13F+3 0.00000 0.03004 0.00004 -0.01819 0.00000
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291 13F-3 -0.00400 0.00000 0.00000 0.00000 0.01241
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292 14F 0 -0.04135 0.00000 0.00000 0.00000 -0.51852
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293 14F+1 0.00000 -0.39925 0.28199 -0.11421 0.00000
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294 14F-1 -0.14244 0.00000 0.00000 0.00000 0.31847
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295 14F+2 0.03992 0.00000 0.00000 0.00000 -0.27866
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296 14F-2 0.00000 0.55290 -0.10766 -0.07210 0.00000
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297 14F+3 0.00000 0.15095 0.66070 -0.73444 0.00000
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298 14F-3 -0.56645 0.00000 0.00000 0.00000 0.11004
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299 6 H 1S -0.00406 0.00000 0.00000 0.00000 0.01667
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300 2S 0.81231 0.00000 0.00000 0.00000 1.57037
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301 3S 4.95037 0.00000 0.00000 0.00000 10.51076
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302 4S 3.28431 0.00000 0.00000 0.00000 9.03594
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303 5S -0.20602 0.00000 0.00000 0.00000 0.12166
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304 6PX 0.00000 -0.01548 -0.05732 0.05414 0.00000
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305 6PY -0.01382 0.00000 0.00000 0.00000 -0.05685
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306 6PZ 0.00564 0.00000 0.00000 0.00000 -0.04670
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307 7PX 0.00000 0.24973 0.65189 -0.59512 0.00000
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308 7PY 0.16650 0.00000 0.00000 0.00000 0.91974
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309 7PZ -0.15450 0.00000 0.00000 0.00000 0.66727
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310 8PX 0.00000 -2.61226 -0.65102 1.58837 0.00000
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311 8PY 2.62703 0.00000 0.00000 0.00000 0.79136
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312 8PZ -2.60553 0.00000 0.00000 0.00000 0.96558
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313 9PX 0.00000 -0.63660 -0.47353 1.10146 0.00000
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314 9PY 1.15726 0.00000 0.00000 0.00000 1.02648
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315 9PZ -0.88409 0.00000 0.00000 0.00000 -0.50017
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316 10D 0 0.01650 0.00000 0.00000 0.00000 -0.05321
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317 10D+1 0.00000 0.06006 -0.03818 0.00598 0.00000
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318 10D-1 0.02874 0.00000 0.00000 0.00000 0.05390
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319 10D+2 0.06520 0.00000 0.00000 0.00000 -0.01984
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320 10D-2 0.00000 0.03583 0.05337 -0.06193 0.00000
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321 11D 0 -0.47818 0.00000 0.00000 0.00000 1.16517
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322 11D+1 0.00000 -1.02158 0.50799 -0.02355 0.00000
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323 11D-1 -0.71420 0.00000 0.00000 0.00000 -0.35088
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324 11D+2 -1.08029 0.00000 0.00000 0.00000 0.16507
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325 11D-2 0.00000 -0.73669 -0.66157 1.01739 0.00000
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326 12D 0 -0.98517 0.00000 0.00000 0.00000 0.28242
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327 12D+1 0.00000 -1.09194 0.43353 0.09775 0.00000
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328 12D-1 -0.66545 0.00000 0.00000 0.00000 -0.57257
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329 12D+2 -0.77646 0.00000 0.00000 0.00000 0.55676
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330 12D-2 0.00000 -0.53880 -0.92075 1.08681 0.00000
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331 13F 0 0.03975 0.00000 0.00000 0.00000 0.04001
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332 13F+1 0.00000 0.00065 0.00530 -0.00744 0.00000
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333 13F-1 -0.02580 0.00000 0.00000 0.00000 0.04900
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334 13F+2 0.01790 0.00000 0.00000 0.00000 0.02213
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335 13F-2 0.00000 -0.03233 -0.01203 0.03303 0.00000
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336 13F+3 0.00000 0.03004 0.00004 -0.01819 0.00000
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337 13F-3 -0.00400 0.00000 0.00000 0.00000 0.01241
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338 14F 0 0.04135 0.00000 0.00000 0.00000 0.51852
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339 14F+1 0.00000 -0.39925 0.28199 -0.11421 0.00000
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340 14F-1 -0.14244 0.00000 0.00000 0.00000 0.31847
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341 14F+2 -0.03992 0.00000 0.00000 0.00000 0.27866
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342 14F-2 0.00000 -0.55290 0.10766 0.07210 0.00000
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343 14F+3 0.00000 0.15095 0.66070 -0.73444 0.00000
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344 14F-3 -0.56645 0.00000 0.00000 0.00000 0.11004
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201 202 203 204 205
|
|
(B3G)--V (B1U)--V (AU)--V (B2G)--V (B3G)--V
|
|
Eigenvalues -- 3.87717 3.88059 3.93968 3.96944 4.00045
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1 1 C 1S 0.00000 0.00746 0.00000 0.00000 0.00000
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2 2S 0.00000 -0.01665 0.00000 0.00000 0.00000
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3 3S 0.00000 1.38153 0.00000 0.00000 0.00000
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4 4S 0.00000 -17.70009 0.00000 0.00000 0.00000
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5 5S 0.00000 14.68755 0.00000 0.00000 0.00000
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6 6S 0.00000 12.87723 0.00000 0.00000 0.00000
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7 7PX 0.00000 0.00000 0.00000 -0.02550 0.00000
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8 7PY -0.09110 0.00000 0.00000 0.00000 -0.04846
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9 7PZ 0.00000 -0.01671 0.00000 0.00000 0.00000
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10 8PX 0.00000 0.00000 0.00000 0.31368 0.00000
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11 8PY 0.36889 0.00000 0.00000 0.00000 0.05255
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12 8PZ 0.00000 -1.39647 0.00000 0.00000 0.00000
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13 9PX 0.00000 0.00000 0.00000 -8.88463 0.00000
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14 9PY -22.97194 0.00000 0.00000 0.00000 -24.43095
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15 9PZ 0.00000 19.13054 0.00000 0.00000 0.00000
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16 10PX 0.00000 0.00000 0.00000 -6.55450 0.00000
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17 10PY -17.70213 0.00000 0.00000 0.00000 1.50171
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18 10PZ 0.00000 2.17369 0.00000 0.00000 0.00000
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19 11PX 0.00000 0.00000 0.00000 -0.63243 0.00000
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20 11PY -1.33027 0.00000 0.00000 0.00000 -1.49702
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21 11PZ 0.00000 -1.42808 0.00000 0.00000 0.00000
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22 12D 0 0.00000 0.05290 0.00000 0.00000 0.00000
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23 12D+1 0.00000 0.00000 0.00000 -0.01354 0.00000
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24 12D-1 0.00333 0.00000 0.00000 0.00000 0.05754
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25 12D+2 0.00000 -0.00278 0.00000 0.00000 0.00000
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26 12D-2 0.00000 0.00000 0.00888 0.00000 0.00000
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27 13D 0 0.00000 -1.26171 0.00000 0.00000 0.00000
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28 13D+1 0.00000 0.00000 0.00000 1.91032 0.00000
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29 13D-1 0.73636 0.00000 0.00000 0.00000 -0.52851
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30 13D+2 0.00000 -0.40665 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.48870 0.00000 0.00000
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32 14D 0 0.00000 -4.02278 0.00000 0.00000 0.00000
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33 14D+1 0.00000 0.00000 0.00000 9.54297 0.00000
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34 14D-1 34.48964 0.00000 0.00000 0.00000 -21.08660
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35 14D+2 0.00000 -7.05694 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 4.85514 0.00000 0.00000
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37 15D 0 0.00000 -1.53207 0.00000 0.00000 0.00000
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38 15D+1 0.00000 0.00000 0.00000 2.15933 0.00000
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39 15D-1 2.73040 0.00000 0.00000 0.00000 6.08260
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40 15D+2 0.00000 -3.95321 0.00000 0.00000 0.00000
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41 15D-2 0.00000 0.00000 2.34934 0.00000 0.00000
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42 16F 0 0.00000 0.07235 0.00000 0.00000 0.00000
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43 16F+1 0.00000 0.00000 0.00000 0.05545 0.00000
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44 16F-1 0.06091 0.00000 0.00000 0.00000 0.00260
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45 16F+2 0.00000 -0.05391 0.00000 0.00000 0.00000
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46 16F-2 0.00000 0.00000 0.03809 0.00000 0.00000
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47 16F+3 0.00000 0.00000 0.00000 -0.02632 0.00000
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48 16F-3 0.01306 0.00000 0.00000 0.00000 -0.00052
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49 17F 0 0.00000 0.03655 0.00000 0.00000 0.00000
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50 17F+1 0.00000 0.00000 0.00000 -1.61644 0.00000
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51 17F-1 -4.54206 0.00000 0.00000 0.00000 -0.05319
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52 17F+2 0.00000 1.66924 0.00000 0.00000 0.00000
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53 17F-2 0.00000 0.00000 -0.95553 0.00000 0.00000
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54 17F+3 0.00000 0.00000 0.00000 1.11961 0.00000
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55 17F-3 0.60317 0.00000 0.00000 0.00000 1.78276
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56 18F 0 0.00000 2.14316 0.00000 0.00000 0.00000
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57 18F+1 0.00000 0.00000 0.00000 -0.74994 0.00000
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58 18F-1 -4.07773 0.00000 0.00000 0.00000 1.82923
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59 18F+2 0.00000 2.27089 0.00000 0.00000 0.00000
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60 18F-2 0.00000 0.00000 -2.03751 0.00000 0.00000
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61 18F+3 0.00000 0.00000 0.00000 0.10736 0.00000
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62 18F-3 -1.81384 0.00000 0.00000 0.00000 2.10053
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63 19G 0 0.00000 -0.19599 0.00000 0.00000 0.00000
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64 19G+1 0.00000 0.00000 0.00000 0.02100 0.00000
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65 19G-1 0.10460 0.00000 0.00000 0.00000 0.15406
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66 19G+2 0.00000 0.00224 0.00000 0.00000 0.00000
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67 19G-2 0.00000 0.00000 -0.01724 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.12579 0.00000
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69 19G-3 0.22502 0.00000 0.00000 0.00000 0.01040
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70 19G+4 0.00000 0.02717 0.00000 0.00000 0.00000
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71 19G-4 0.00000 0.00000 0.04285 0.00000 0.00000
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72 20G 0 0.00000 1.00804 0.00000 0.00000 0.00000
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73 20G+1 0.00000 0.00000 0.00000 1.00492 0.00000
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74 20G-1 2.10810 0.00000 0.00000 0.00000 0.21793
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75 20G+2 0.00000 -1.39296 0.00000 0.00000 0.00000
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76 20G-2 0.00000 0.00000 -0.66455 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 -1.06936 0.00000
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78 20G-3 -1.62357 0.00000 0.00000 0.00000 1.96805
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79 20G+4 0.00000 -0.57516 0.00000 0.00000 0.00000
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80 20G-4 0.00000 0.00000 -0.96789 0.00000 0.00000
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81 2 C 1S 0.00000 -0.00746 0.00000 0.00000 0.00000
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82 2S 0.00000 0.01665 0.00000 0.00000 0.00000
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83 3S 0.00000 -1.38153 0.00000 0.00000 0.00000
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84 4S 0.00000 17.70009 0.00000 0.00000 0.00000
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85 5S 0.00000 -14.68755 0.00000 0.00000 0.00000
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86 6S 0.00000 -12.87723 0.00000 0.00000 0.00000
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87 7PX 0.00000 0.00000 0.00000 0.02550 0.00000
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88 7PY 0.09110 0.00000 0.00000 0.00000 0.04846
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89 7PZ 0.00000 -0.01671 0.00000 0.00000 0.00000
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90 8PX 0.00000 0.00000 0.00000 -0.31368 0.00000
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91 8PY -0.36889 0.00000 0.00000 0.00000 -0.05255
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92 8PZ 0.00000 -1.39647 0.00000 0.00000 0.00000
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93 9PX 0.00000 0.00000 0.00000 8.88463 0.00000
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94 9PY 22.97194 0.00000 0.00000 0.00000 24.43095
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95 9PZ 0.00000 19.13054 0.00000 0.00000 0.00000
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96 10PX 0.00000 0.00000 0.00000 6.55450 0.00000
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97 10PY 17.70213 0.00000 0.00000 0.00000 -1.50171
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98 10PZ 0.00000 2.17369 0.00000 0.00000 0.00000
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99 11PX 0.00000 0.00000 0.00000 0.63243 0.00000
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100 11PY 1.33027 0.00000 0.00000 0.00000 1.49702
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101 11PZ 0.00000 -1.42808 0.00000 0.00000 0.00000
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102 12D 0 0.00000 -0.05290 0.00000 0.00000 0.00000
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103 12D+1 0.00000 0.00000 0.00000 -0.01354 0.00000
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104 12D-1 0.00333 0.00000 0.00000 0.00000 0.05754
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105 12D+2 0.00000 0.00278 0.00000 0.00000 0.00000
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106 12D-2 0.00000 0.00000 -0.00888 0.00000 0.00000
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107 13D 0 0.00000 1.26171 0.00000 0.00000 0.00000
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108 13D+1 0.00000 0.00000 0.00000 1.91032 0.00000
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109 13D-1 0.73636 0.00000 0.00000 0.00000 -0.52851
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110 13D+2 0.00000 0.40665 0.00000 0.00000 0.00000
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111 13D-2 0.00000 0.00000 -0.48870 0.00000 0.00000
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112 14D 0 0.00000 4.02278 0.00000 0.00000 0.00000
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113 14D+1 0.00000 0.00000 0.00000 9.54297 0.00000
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114 14D-1 34.48964 0.00000 0.00000 0.00000 -21.08660
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115 14D+2 0.00000 7.05694 0.00000 0.00000 0.00000
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116 14D-2 0.00000 0.00000 -4.85514 0.00000 0.00000
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117 15D 0 0.00000 1.53207 0.00000 0.00000 0.00000
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118 15D+1 0.00000 0.00000 0.00000 2.15933 0.00000
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119 15D-1 2.73040 0.00000 0.00000 0.00000 6.08260
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120 15D+2 0.00000 3.95321 0.00000 0.00000 0.00000
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121 15D-2 0.00000 0.00000 -2.34934 0.00000 0.00000
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122 16F 0 0.00000 0.07235 0.00000 0.00000 0.00000
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123 16F+1 0.00000 0.00000 0.00000 -0.05545 0.00000
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124 16F-1 -0.06091 0.00000 0.00000 0.00000 -0.00260
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125 16F+2 0.00000 -0.05391 0.00000 0.00000 0.00000
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126 16F-2 0.00000 0.00000 0.03809 0.00000 0.00000
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127 16F+3 0.00000 0.00000 0.00000 0.02632 0.00000
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|
128 16F-3 -0.01306 0.00000 0.00000 0.00000 0.00052
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129 17F 0 0.00000 0.03655 0.00000 0.00000 0.00000
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130 17F+1 0.00000 0.00000 0.00000 1.61644 0.00000
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|
131 17F-1 4.54206 0.00000 0.00000 0.00000 0.05319
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132 17F+2 0.00000 1.66924 0.00000 0.00000 0.00000
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133 17F-2 0.00000 0.00000 -0.95553 0.00000 0.00000
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134 17F+3 0.00000 0.00000 0.00000 -1.11961 0.00000
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135 17F-3 -0.60317 0.00000 0.00000 0.00000 -1.78276
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136 18F 0 0.00000 2.14316 0.00000 0.00000 0.00000
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137 18F+1 0.00000 0.00000 0.00000 0.74994 0.00000
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138 18F-1 4.07773 0.00000 0.00000 0.00000 -1.82923
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139 18F+2 0.00000 2.27089 0.00000 0.00000 0.00000
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140 18F-2 0.00000 0.00000 -2.03751 0.00000 0.00000
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141 18F+3 0.00000 0.00000 0.00000 -0.10736 0.00000
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142 18F-3 1.81384 0.00000 0.00000 0.00000 -2.10053
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143 19G 0 0.00000 0.19599 0.00000 0.00000 0.00000
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144 19G+1 0.00000 0.00000 0.00000 0.02100 0.00000
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|
145 19G-1 0.10460 0.00000 0.00000 0.00000 0.15406
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146 19G+2 0.00000 -0.00224 0.00000 0.00000 0.00000
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147 19G-2 0.00000 0.00000 0.01724 0.00000 0.00000
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148 19G+3 0.00000 0.00000 0.00000 0.12579 0.00000
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149 19G-3 0.22502 0.00000 0.00000 0.00000 0.01040
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150 19G+4 0.00000 -0.02717 0.00000 0.00000 0.00000
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|
151 19G-4 0.00000 0.00000 -0.04285 0.00000 0.00000
|
|
152 20G 0 0.00000 -1.00804 0.00000 0.00000 0.00000
|
|
153 20G+1 0.00000 0.00000 0.00000 1.00492 0.00000
|
|
154 20G-1 2.10810 0.00000 0.00000 0.00000 0.21793
|
|
155 20G+2 0.00000 1.39296 0.00000 0.00000 0.00000
|
|
156 20G-2 0.00000 0.00000 0.66455 0.00000 0.00000
|
|
157 20G+3 0.00000 0.00000 0.00000 -1.06936 0.00000
|
|
158 20G-3 -1.62357 0.00000 0.00000 0.00000 1.96805
|
|
159 20G+4 0.00000 0.57516 0.00000 0.00000 0.00000
|
|
160 20G-4 0.00000 0.00000 0.96789 0.00000 0.00000
|
|
161 3 H 1S 0.01350 -0.01795 0.00000 0.00000 -0.02291
|
|
162 2S 0.87913 0.38307 0.00000 0.00000 2.14700
|
|
163 3S -13.90304 -7.89147 0.00000 0.00000 32.96980
|
|
164 4S 9.59385 -5.97264 0.00000 0.00000 -13.78025
|
|
165 5S 0.94796 0.19675 0.00000 0.00000 0.82603
|
|
166 6PX 0.00000 0.00000 -0.01193 -0.00588 0.00000
|
|
167 6PY 0.07349 -0.03802 0.00000 0.00000 0.03207
|
|
168 6PZ 0.04736 0.01930 0.00000 0.00000 0.04898
|
|
169 7PX 0.00000 0.00000 0.08591 0.13332 0.00000
|
|
170 7PY -1.22879 0.56464 0.00000 0.00000 -0.73804
|
|
171 7PZ -0.84667 -0.28071 0.00000 0.00000 -0.77749
|
|
172 8PX 0.00000 0.00000 -1.28070 -0.84233 0.00000
|
|
173 8PY 1.96610 1.42196 0.00000 0.00000 -8.74508
|
|
174 8PZ -1.33818 0.75523 0.00000 0.00000 -6.86513
|
|
175 9PX 0.00000 0.00000 -1.84902 -0.41538 0.00000
|
|
176 9PY -1.70528 -1.52884 0.00000 0.00000 1.43097
|
|
177 9PZ -2.44809 0.17918 0.00000 0.00000 -0.77538
|
|
178 10D 0 0.00930 0.00239 0.00000 0.00000 -0.04561
|
|
179 10D+1 0.00000 0.00000 -0.08152 0.04166 0.00000
|
|
180 10D-1 0.00726 -0.04808 0.00000 0.00000 -0.03050
|
|
181 10D+2 -0.02893 0.02370 0.00000 0.00000 0.02167
|
|
182 10D-2 0.00000 0.00000 0.01295 -0.02894 0.00000
|
|
183 11D 0 -0.44852 0.16255 0.00000 0.00000 0.90110
|
|
184 11D+1 0.00000 0.00000 1.23766 -0.75072 0.00000
|
|
185 11D-1 0.41408 0.69373 0.00000 0.00000 1.19319
|
|
186 11D+2 -0.09772 -0.10861 0.00000 0.00000 -0.61758
|
|
187 11D-2 0.00000 0.00000 -0.31398 0.18698 0.00000
|
|
188 12D 0 0.56301 -0.19979 0.00000 0.00000 0.53491
|
|
189 12D+1 0.00000 0.00000 1.52640 -0.68160 0.00000
|
|
190 12D-1 0.54084 1.35507 0.00000 0.00000 0.87379
|
|
191 12D+2 -0.00022 -0.55552 0.00000 0.00000 -0.88967
|
|
192 12D-2 0.00000 0.00000 0.09488 0.62656 0.00000
|
|
193 13F 0 0.02301 -0.01210 0.00000 0.00000 0.00920
|
|
194 13F+1 0.00000 0.00000 0.00985 -0.01516 0.00000
|
|
195 13F-1 0.01950 -0.00511 0.00000 0.00000 -0.01959
|
|
196 13F+2 -0.00768 -0.01349 0.00000 0.00000 0.02620
|
|
197 13F-2 0.00000 0.00000 0.00107 0.02047 0.00000
|
|
198 13F+3 0.00000 0.00000 -0.02185 -0.03407 0.00000
|
|
199 13F-3 0.00158 -0.00348 0.00000 0.00000 -0.00473
|
|
200 14F 0 0.07998 0.10631 0.00000 0.00000 -0.32545
|
|
201 14F+1 0.00000 0.00000 -0.76907 0.37086 0.00000
|
|
202 14F-1 0.42163 -0.02516 0.00000 0.00000 -0.49857
|
|
203 14F+2 -0.08945 0.75555 0.00000 0.00000 0.03273
|
|
204 14F-2 0.00000 0.00000 -0.40361 0.31533 0.00000
|
|
205 14F+3 0.00000 0.00000 -0.15932 0.23452 0.00000
|
|
206 14F-3 -0.12258 0.20135 0.00000 0.00000 0.27786
|
|
207 4 H 1S -0.01350 -0.01795 0.00000 0.00000 0.02291
|
|
208 2S -0.87913 0.38307 0.00000 0.00000 -2.14700
|
|
209 3S 13.90304 -7.89147 0.00000 0.00000 -32.96980
|
|
210 4S -9.59385 -5.97264 0.00000 0.00000 13.78025
|
|
211 5S -0.94796 0.19675 0.00000 0.00000 -0.82603
|
|
212 6PX 0.00000 0.00000 0.01193 -0.00588 0.00000
|
|
213 6PY 0.07349 0.03802 0.00000 0.00000 0.03207
|
|
214 6PZ -0.04736 0.01930 0.00000 0.00000 -0.04898
|
|
215 7PX 0.00000 0.00000 -0.08591 0.13332 0.00000
|
|
216 7PY -1.22879 -0.56464 0.00000 0.00000 -0.73804
|
|
217 7PZ 0.84667 -0.28071 0.00000 0.00000 0.77749
|
|
218 8PX 0.00000 0.00000 1.28070 -0.84233 0.00000
|
|
219 8PY 1.96610 -1.42196 0.00000 0.00000 -8.74508
|
|
220 8PZ 1.33818 0.75523 0.00000 0.00000 6.86513
|
|
221 9PX 0.00000 0.00000 1.84902 -0.41538 0.00000
|
|
222 9PY -1.70528 1.52884 0.00000 0.00000 1.43097
|
|
223 9PZ 2.44809 0.17918 0.00000 0.00000 0.77538
|
|
224 10D 0 -0.00930 0.00239 0.00000 0.00000 0.04561
|
|
225 10D+1 0.00000 0.00000 0.08152 0.04166 0.00000
|
|
226 10D-1 0.00726 0.04808 0.00000 0.00000 -0.03050
|
|
227 10D+2 0.02893 0.02370 0.00000 0.00000 -0.02167
|
|
228 10D-2 0.00000 0.00000 0.01295 0.02894 0.00000
|
|
229 11D 0 0.44852 0.16255 0.00000 0.00000 -0.90110
|
|
230 11D+1 0.00000 0.00000 -1.23766 -0.75072 0.00000
|
|
231 11D-1 0.41408 -0.69373 0.00000 0.00000 1.19319
|
|
232 11D+2 0.09772 -0.10861 0.00000 0.00000 0.61758
|
|
233 11D-2 0.00000 0.00000 -0.31398 -0.18698 0.00000
|
|
234 12D 0 -0.56301 -0.19979 0.00000 0.00000 -0.53491
|
|
235 12D+1 0.00000 0.00000 -1.52640 -0.68160 0.00000
|
|
236 12D-1 0.54084 -1.35507 0.00000 0.00000 0.87379
|
|
237 12D+2 0.00022 -0.55552 0.00000 0.00000 0.88967
|
|
238 12D-2 0.00000 0.00000 0.09488 -0.62656 0.00000
|
|
239 13F 0 -0.02301 -0.01210 0.00000 0.00000 -0.00920
|
|
240 13F+1 0.00000 0.00000 -0.00985 -0.01516 0.00000
|
|
241 13F-1 0.01950 0.00511 0.00000 0.00000 -0.01959
|
|
242 13F+2 0.00768 -0.01349 0.00000 0.00000 -0.02620
|
|
243 13F-2 0.00000 0.00000 0.00107 -0.02047 0.00000
|
|
244 13F+3 0.00000 0.00000 0.02185 -0.03407 0.00000
|
|
245 13F-3 0.00158 0.00348 0.00000 0.00000 -0.00473
|
|
246 14F 0 -0.07998 0.10631 0.00000 0.00000 0.32545
|
|
247 14F+1 0.00000 0.00000 0.76907 0.37086 0.00000
|
|
248 14F-1 0.42163 0.02516 0.00000 0.00000 -0.49857
|
|
249 14F+2 0.08945 0.75555 0.00000 0.00000 -0.03273
|
|
250 14F-2 0.00000 0.00000 -0.40361 -0.31533 0.00000
|
|
251 14F+3 0.00000 0.00000 0.15932 0.23452 0.00000
|
|
252 14F-3 -0.12258 -0.20135 0.00000 0.00000 0.27786
|
|
253 5 H 1S -0.01350 0.01795 0.00000 0.00000 0.02291
|
|
254 2S -0.87913 -0.38307 0.00000 0.00000 -2.14700
|
|
255 3S 13.90304 7.89147 0.00000 0.00000 -32.96980
|
|
256 4S -9.59385 5.97264 0.00000 0.00000 13.78025
|
|
257 5S -0.94796 -0.19675 0.00000 0.00000 -0.82603
|
|
258 6PX 0.00000 0.00000 0.01193 0.00588 0.00000
|
|
259 6PY -0.07349 0.03802 0.00000 0.00000 -0.03207
|
|
260 6PZ 0.04736 0.01930 0.00000 0.00000 0.04898
|
|
261 7PX 0.00000 0.00000 -0.08591 -0.13332 0.00000
|
|
262 7PY 1.22879 -0.56464 0.00000 0.00000 0.73804
|
|
263 7PZ -0.84667 -0.28071 0.00000 0.00000 -0.77749
|
|
264 8PX 0.00000 0.00000 1.28070 0.84233 0.00000
|
|
265 8PY -1.96610 -1.42196 0.00000 0.00000 8.74508
|
|
266 8PZ -1.33818 0.75523 0.00000 0.00000 -6.86513
|
|
267 9PX 0.00000 0.00000 1.84902 0.41538 0.00000
|
|
268 9PY 1.70528 1.52884 0.00000 0.00000 -1.43097
|
|
269 9PZ -2.44809 0.17918 0.00000 0.00000 -0.77538
|
|
270 10D 0 -0.00930 -0.00239 0.00000 0.00000 0.04561
|
|
271 10D+1 0.00000 0.00000 -0.08152 0.04166 0.00000
|
|
272 10D-1 0.00726 -0.04808 0.00000 0.00000 -0.03050
|
|
273 10D+2 0.02893 -0.02370 0.00000 0.00000 -0.02167
|
|
274 10D-2 0.00000 0.00000 -0.01295 0.02894 0.00000
|
|
275 11D 0 0.44852 -0.16255 0.00000 0.00000 -0.90110
|
|
276 11D+1 0.00000 0.00000 1.23766 -0.75072 0.00000
|
|
277 11D-1 0.41408 0.69373 0.00000 0.00000 1.19319
|
|
278 11D+2 0.09772 0.10861 0.00000 0.00000 0.61758
|
|
279 11D-2 0.00000 0.00000 0.31398 -0.18698 0.00000
|
|
280 12D 0 -0.56301 0.19979 0.00000 0.00000 -0.53491
|
|
281 12D+1 0.00000 0.00000 1.52640 -0.68160 0.00000
|
|
282 12D-1 0.54084 1.35507 0.00000 0.00000 0.87379
|
|
283 12D+2 0.00022 0.55552 0.00000 0.00000 0.88967
|
|
284 12D-2 0.00000 0.00000 -0.09488 -0.62656 0.00000
|
|
285 13F 0 0.02301 -0.01210 0.00000 0.00000 0.00920
|
|
286 13F+1 0.00000 0.00000 -0.00985 0.01516 0.00000
|
|
287 13F-1 -0.01950 0.00511 0.00000 0.00000 0.01959
|
|
288 13F+2 -0.00768 -0.01349 0.00000 0.00000 0.02620
|
|
289 13F-2 0.00000 0.00000 0.00107 0.02047 0.00000
|
|
290 13F+3 0.00000 0.00000 0.02185 0.03407 0.00000
|
|
291 13F-3 -0.00158 0.00348 0.00000 0.00000 0.00473
|
|
292 14F 0 0.07998 0.10631 0.00000 0.00000 -0.32545
|
|
293 14F+1 0.00000 0.00000 0.76907 -0.37086 0.00000
|
|
294 14F-1 -0.42163 0.02516 0.00000 0.00000 0.49857
|
|
295 14F+2 -0.08945 0.75555 0.00000 0.00000 0.03273
|
|
296 14F-2 0.00000 0.00000 -0.40361 0.31533 0.00000
|
|
297 14F+3 0.00000 0.00000 0.15932 -0.23452 0.00000
|
|
298 14F-3 0.12258 -0.20135 0.00000 0.00000 -0.27786
|
|
299 6 H 1S 0.01350 0.01795 0.00000 0.00000 -0.02291
|
|
300 2S 0.87913 -0.38307 0.00000 0.00000 2.14700
|
|
301 3S -13.90304 7.89147 0.00000 0.00000 32.96980
|
|
302 4S 9.59385 5.97264 0.00000 0.00000 -13.78025
|
|
303 5S 0.94796 -0.19675 0.00000 0.00000 0.82603
|
|
304 6PX 0.00000 0.00000 -0.01193 0.00588 0.00000
|
|
305 6PY -0.07349 -0.03802 0.00000 0.00000 -0.03207
|
|
306 6PZ -0.04736 0.01930 0.00000 0.00000 -0.04898
|
|
307 7PX 0.00000 0.00000 0.08591 -0.13332 0.00000
|
|
308 7PY 1.22879 0.56464 0.00000 0.00000 0.73804
|
|
309 7PZ 0.84667 -0.28071 0.00000 0.00000 0.77749
|
|
310 8PX 0.00000 0.00000 -1.28070 0.84233 0.00000
|
|
311 8PY -1.96610 1.42196 0.00000 0.00000 8.74508
|
|
312 8PZ 1.33818 0.75523 0.00000 0.00000 6.86513
|
|
313 9PX 0.00000 0.00000 -1.84902 0.41538 0.00000
|
|
314 9PY 1.70528 -1.52884 0.00000 0.00000 -1.43097
|
|
315 9PZ 2.44809 0.17918 0.00000 0.00000 0.77538
|
|
316 10D 0 0.00930 -0.00239 0.00000 0.00000 -0.04561
|
|
317 10D+1 0.00000 0.00000 0.08152 0.04166 0.00000
|
|
318 10D-1 0.00726 0.04808 0.00000 0.00000 -0.03050
|
|
319 10D+2 -0.02893 -0.02370 0.00000 0.00000 0.02167
|
|
320 10D-2 0.00000 0.00000 -0.01295 -0.02894 0.00000
|
|
321 11D 0 -0.44852 -0.16255 0.00000 0.00000 0.90110
|
|
322 11D+1 0.00000 0.00000 -1.23766 -0.75072 0.00000
|
|
323 11D-1 0.41408 -0.69373 0.00000 0.00000 1.19319
|
|
324 11D+2 -0.09772 0.10861 0.00000 0.00000 -0.61758
|
|
325 11D-2 0.00000 0.00000 0.31398 0.18698 0.00000
|
|
326 12D 0 0.56301 0.19979 0.00000 0.00000 0.53491
|
|
327 12D+1 0.00000 0.00000 -1.52640 -0.68160 0.00000
|
|
328 12D-1 0.54084 -1.35507 0.00000 0.00000 0.87379
|
|
329 12D+2 -0.00022 0.55552 0.00000 0.00000 -0.88967
|
|
330 12D-2 0.00000 0.00000 -0.09488 0.62656 0.00000
|
|
331 13F 0 -0.02301 -0.01210 0.00000 0.00000 -0.00920
|
|
332 13F+1 0.00000 0.00000 0.00985 0.01516 0.00000
|
|
333 13F-1 -0.01950 -0.00511 0.00000 0.00000 0.01959
|
|
334 13F+2 0.00768 -0.01349 0.00000 0.00000 -0.02620
|
|
335 13F-2 0.00000 0.00000 0.00107 -0.02047 0.00000
|
|
336 13F+3 0.00000 0.00000 -0.02185 0.03407 0.00000
|
|
337 13F-3 -0.00158 -0.00348 0.00000 0.00000 0.00473
|
|
338 14F 0 -0.07998 0.10631 0.00000 0.00000 0.32545
|
|
339 14F+1 0.00000 0.00000 -0.76907 -0.37086 0.00000
|
|
340 14F-1 -0.42163 -0.02516 0.00000 0.00000 0.49857
|
|
341 14F+2 0.08945 0.75555 0.00000 0.00000 -0.03273
|
|
342 14F-2 0.00000 0.00000 -0.40361 -0.31533 0.00000
|
|
343 14F+3 0.00000 0.00000 -0.15932 -0.23452 0.00000
|
|
344 14F-3 0.12258 0.20135 0.00000 0.00000 -0.27786
|
|
206 207 208 209 210
|
|
(AG)--V (B1U)--V (AG)--V (B1G)--V (B1U)--V
|
|
Eigenvalues -- 4.02383 4.04538 4.10191 4.17737 4.19462
|
|
1 1 C 1S -0.02019 0.00438 -0.02962 0.00000 0.01649
|
|
2 2S 0.05748 0.01998 0.11911 0.00000 -0.16459
|
|
3 3S 0.01774 1.72768 -2.12509 0.00000 -4.45700
|
|
4 4S -1.34505 -18.63905 25.07111 0.00000 19.64236
|
|
5 5S 10.79730 -23.58117 18.58599 0.00000 49.39424
|
|
6 6S 0.97817 -7.18687 0.71017 0.00000 15.86711
|
|
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 -0.09231 0.10818 0.08520 0.00000 -0.00330
|
|
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 -1.86359 0.19171 -0.68498 0.00000 0.42687
|
|
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 1.19617 31.92711 14.14265 0.00000 -13.93894
|
|
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 4.40257 22.46823 6.01981 0.00000 -9.01480
|
|
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 0.22409 2.28603 0.46081 0.00000 -2.86485
|
|
22 12D 0 -0.05636 0.11557 -0.01127 0.00000 -0.06849
|
|
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 0.00933 0.03677 0.09853 0.00000 0.00107
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00195 0.00000
|
|
27 13D 0 0.01426 -3.26203 0.41668 0.00000 2.10702
|
|
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 -0.38970 -0.62534 -2.07350 0.00000 -0.90231
|
|
31 13D-2 0.00000 0.00000 0.00000 1.91656 0.00000
|
|
32 14D 0 -4.12770 -8.27309 -2.15955 0.00000 7.94541
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 -3.99567 -3.71450 -3.58229 0.00000 -1.44499
|
|
36 14D-2 0.00000 0.00000 0.00000 1.52927 0.00000
|
|
37 15D 0 -1.69812 -2.16078 -1.92223 0.00000 3.15539
|
|
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 -1.18532 -1.61097 -0.97541 0.00000 0.31673
|
|
41 15D-2 0.00000 0.00000 0.00000 0.24912 0.00000
|
|
42 16F 0 -0.07251 0.00052 -0.06202 0.00000 -0.07315
|
|
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 0.04496 0.01119 -0.04847 0.00000 -0.03659
|
|
46 16F-2 0.00000 0.00000 0.00000 0.01039 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 1.37589 2.32206 -0.45294 0.00000 -0.11792
|
|
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 -0.21219 -1.73095 -2.13010 0.00000 -0.26384
|
|
53 17F-2 0.00000 0.00000 0.00000 -0.04773 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 -0.04796 2.44688 0.24312 0.00000 -0.82805
|
|
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 -0.48931 -0.02741 -0.12069 0.00000 -1.88517
|
|
60 18F-2 0.00000 0.00000 0.00000 -0.11371 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 -0.06385 -0.19537 -0.10219 0.00000 0.10041
|
|
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 -0.09549 -0.10857 -0.13342 0.00000 -0.01716
|
|
67 19G-2 0.00000 0.00000 0.00000 0.18065 0.00000
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329 12D+2 -0.68015 -0.42042 0.08062 0.00000 -0.26128
|
|
330 12D-2 0.00000 0.00000 0.00000 0.10401 0.00000
|
|
331 13F 0 0.00305 -0.01118 0.03317 0.00000 -0.04063
|
|
332 13F+1 0.00000 0.00000 0.00000 0.00706 0.00000
|
|
333 13F-1 0.03701 -0.01573 0.00726 0.00000 0.00392
|
|
334 13F+2 -0.00347 -0.01198 0.03381 0.00000 -0.03065
|
|
335 13F-2 0.00000 0.00000 0.00000 0.01304 0.00000
|
|
336 13F+3 0.00000 0.00000 0.00000 -0.01842 0.00000
|
|
337 13F-3 0.01273 -0.01086 0.01140 0.00000 -0.01348
|
|
338 14F 0 -0.48817 0.44611 0.17959 0.00000 0.54797
|
|
339 14F+1 0.00000 0.00000 0.00000 0.35689 0.00000
|
|
340 14F-1 0.14124 0.05662 0.27670 0.00000 -0.07097
|
|
341 14F+2 -0.29347 0.13969 -0.01625 0.00000 0.00343
|
|
342 14F-2 0.00000 0.00000 0.00000 0.46286 0.00000
|
|
343 14F+3 0.00000 0.00000 0.00000 0.05981 0.00000
|
|
344 14F-3 0.13708 -0.20976 -0.05975 0.00000 -0.32070
|
|
211 212 213 214 215
|
|
(AU)--V (B2U)--V (B1G)--V (B3G)--V (AG)--V
|
|
Eigenvalues -- 4.22525 4.26236 4.31310 4.39355 4.39451
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.03790
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.16446
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 1.23026
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 2.77483
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 4.59402
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 -0.65567
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 -0.09130 0.00000 0.04981 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.03468
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 -1.75054 0.00000 3.10630 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.45681
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 -11.00852 0.00000 -25.24484 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 -4.45560
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 -6.83255 0.00000 -19.30923 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.68989
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.07607 0.00000 -2.61210 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.12321
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.03765
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.14987 0.00000 -0.03568 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.06477
|
|
26 12D-2 -0.00934 0.00000 0.00740 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 -1.49626
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 -3.42664 0.00000 0.58534 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 -1.16291
|
|
31 13D-2 1.67936 0.00000 -1.20587 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 -3.07382
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.77848 0.00000 -17.56868 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 -1.39834
|
|
36 14D-2 7.23756 0.00000 -2.14448 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 -2.21274
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 -0.84450 0.00000 2.76876 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 -0.74752
|
|
41 15D-2 2.54374 0.00000 0.20702 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.04342
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 -0.04407 0.00000 0.01666 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.02210
|
|
46 16F-2 0.05475 0.00000 0.08453 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.09803 0.00000 -0.08486 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 -1.08265
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.29062 0.00000 -2.09175 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 -0.32600
|
|
53 17F-2 -1.85165 0.00000 -2.67191 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.21905 0.00000 2.46070 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 -0.41569
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 -1.20301 0.00000 0.90090 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 -0.52676
|
|
60 18F-2 -3.71611 0.00000 -0.38947 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.43303 0.00000 2.18058 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.10385
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.09874 0.00000 0.22750 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.06681
|
|
67 19G-2 -0.09818 0.00000 0.01055 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.14204 0.00000 0.06976 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.06299
|
|
71 19G-4 -0.06807 0.00000 0.11467 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 -0.62633
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 1.50036 0.00000 1.27437 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 -0.34420
|
|
76 20G-2 3.28493 0.00000 -1.98413 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 -0.35899 0.00000 1.66156 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 -0.05251
|
|
80 20G-4 0.78048 0.00000 -0.03158 0.00000 0.00000
|
|
81 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.03790
|
|
82 2S 0.00000 0.00000 0.00000 0.00000 0.16446
|
|
83 3S 0.00000 0.00000 0.00000 0.00000 1.23026
|
|
84 4S 0.00000 0.00000 0.00000 0.00000 2.77483
|
|
85 5S 0.00000 0.00000 0.00000 0.00000 4.59402
|
|
86 6S 0.00000 0.00000 0.00000 0.00000 -0.65567
|
|
87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 7PY 0.00000 -0.09130 0.00000 -0.04981 0.00000
|
|
89 7PZ 0.00000 0.00000 0.00000 0.00000 0.03468
|
|
90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 8PY 0.00000 -1.75054 0.00000 -3.10630 0.00000
|
|
92 8PZ 0.00000 0.00000 0.00000 0.00000 -0.45681
|
|
93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 9PY 0.00000 -11.00852 0.00000 25.24484 0.00000
|
|
95 9PZ 0.00000 0.00000 0.00000 0.00000 4.45560
|
|
96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 10PY 0.00000 -6.83255 0.00000 19.30923 0.00000
|
|
98 10PZ 0.00000 0.00000 0.00000 0.00000 -0.68989
|
|
99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 11PY 0.00000 0.07607 0.00000 2.61210 0.00000
|
|
101 11PZ 0.00000 0.00000 0.00000 0.00000 0.12321
|
|
102 12D 0 0.00000 0.00000 0.00000 0.00000 -0.03765
|
|
103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 12D-1 0.00000 -0.14987 0.00000 -0.03568 0.00000
|
|
105 12D+2 0.00000 0.00000 0.00000 0.00000 0.06477
|
|
106 12D-2 0.00934 0.00000 0.00740 0.00000 0.00000
|
|
107 13D 0 0.00000 0.00000 0.00000 0.00000 -1.49626
|
|
108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 13D-1 0.00000 3.42664 0.00000 0.58534 0.00000
|
|
110 13D+2 0.00000 0.00000 0.00000 0.00000 -1.16291
|
|
111 13D-2 -1.67936 0.00000 -1.20587 0.00000 0.00000
|
|
112 14D 0 0.00000 0.00000 0.00000 0.00000 -3.07382
|
|
113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 14D-1 0.00000 -0.77848 0.00000 -17.56868 0.00000
|
|
115 14D+2 0.00000 0.00000 0.00000 0.00000 -1.39834
|
|
116 14D-2 -7.23756 0.00000 -2.14448 0.00000 0.00000
|
|
117 15D 0 0.00000 0.00000 0.00000 0.00000 -2.21274
|
|
118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 15D-1 0.00000 0.84450 0.00000 2.76876 0.00000
|
|
120 15D+2 0.00000 0.00000 0.00000 0.00000 -0.74752
|
|
121 15D-2 -2.54374 0.00000 0.20702 0.00000 0.00000
|
|
122 16F 0 0.00000 0.00000 0.00000 0.00000 -0.04342
|
|
123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
124 16F-1 0.00000 -0.04407 0.00000 -0.01666 0.00000
|
|
125 16F+2 0.00000 0.00000 0.00000 0.00000 -0.02210
|
|
126 16F-2 0.05475 0.00000 -0.08453 0.00000 0.00000
|
|
127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 16F-3 0.00000 0.09803 0.00000 0.08486 0.00000
|
|
129 17F 0 0.00000 0.00000 0.00000 0.00000 1.08265
|
|
130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 17F-1 0.00000 0.29062 0.00000 2.09175 0.00000
|
|
132 17F+2 0.00000 0.00000 0.00000 0.00000 0.32600
|
|
133 17F-2 -1.85165 0.00000 2.67191 0.00000 0.00000
|
|
134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 17F-3 0.00000 0.21905 0.00000 -2.46070 0.00000
|
|
136 18F 0 0.00000 0.00000 0.00000 0.00000 0.41569
|
|
137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 18F-1 0.00000 -1.20301 0.00000 -0.90090 0.00000
|
|
139 18F+2 0.00000 0.00000 0.00000 0.00000 0.52676
|
|
140 18F-2 -3.71611 0.00000 0.38947 0.00000 0.00000
|
|
141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 18F-3 0.00000 0.43303 0.00000 -2.18058 0.00000
|
|
143 19G 0 0.00000 0.00000 0.00000 0.00000 0.10385
|
|
144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 19G-1 0.00000 -0.09874 0.00000 0.22750 0.00000
|
|
146 19G+2 0.00000 0.00000 0.00000 0.00000 0.06681
|
|
147 19G-2 0.09818 0.00000 0.01055 0.00000 0.00000
|
|
148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 19G-3 0.00000 -0.14204 0.00000 0.06976 0.00000
|
|
150 19G+4 0.00000 0.00000 0.00000 0.00000 0.06299
|
|
151 19G-4 0.06807 0.00000 0.11467 0.00000 0.00000
|
|
152 20G 0 0.00000 0.00000 0.00000 0.00000 -0.62633
|
|
153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
154 20G-1 0.00000 -1.50036 0.00000 1.27437 0.00000
|
|
155 20G+2 0.00000 0.00000 0.00000 0.00000 -0.34420
|
|
156 20G-2 -3.28493 0.00000 -1.98413 0.00000 0.00000
|
|
157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
158 20G-3 0.00000 0.35899 0.00000 1.66156 0.00000
|
|
159 20G+4 0.00000 0.00000 0.00000 0.00000 -0.05251
|
|
160 20G-4 -0.78048 0.00000 -0.03158 0.00000 0.00000
|
|
161 3 H 1S 0.00000 0.00201 0.00000 0.01521 0.00484
|
|
162 2S 0.00000 -0.25405 0.00000 4.36870 -0.70851
|
|
163 3S 0.00000 13.72322 0.00000 26.01760 -1.59362
|
|
164 4S 0.00000 8.80621 0.00000 5.61424 -1.32669
|
|
165 5S 0.00000 0.08773 0.00000 1.41668 0.04420
|
|
166 6PX 0.00699 0.00000 -0.11475 0.00000 0.00000
|
|
167 6PY 0.00000 0.07973 0.00000 0.03442 -0.01781
|
|
168 6PZ 0.00000 0.10046 0.00000 0.04858 -0.01500
|
|
169 7PX -0.08478 0.00000 1.29273 0.00000 0.00000
|
|
170 7PY 0.00000 -0.98175 0.00000 -1.07532 0.28685
|
|
171 7PZ 0.00000 -1.42674 0.00000 -1.12740 0.26083
|
|
172 8PX -1.41902 0.00000 2.74553 0.00000 0.00000
|
|
173 8PY 0.00000 -5.92740 0.00000 -3.37137 -1.05225
|
|
174 8PZ 0.00000 -4.94832 0.00000 -2.54869 2.65391
|
|
175 9PX -1.90762 0.00000 0.06290 0.00000 0.00000
|
|
176 9PY 0.00000 -2.15454 0.00000 0.02852 -0.73202
|
|
177 9PZ 0.00000 -0.92875 0.00000 -1.36332 1.86784
|
|
178 10D 0 0.00000 0.01052 0.00000 -0.01163 0.04285
|
|
179 10D+1 0.02819 0.00000 -0.02257 0.00000 0.00000
|
|
180 10D-1 0.00000 -0.04250 0.00000 0.08130 0.06588
|
|
181 10D+2 0.00000 0.00630 0.00000 -0.04667 0.03415
|
|
182 10D-2 -0.06996 0.00000 0.08059 0.00000 0.00000
|
|
183 11D 0 0.00000 -0.11306 0.00000 0.42822 -0.80932
|
|
184 11D+1 -0.75749 0.00000 0.27807 0.00000 0.00000
|
|
185 11D-1 0.00000 1.94736 0.00000 -0.63611 -1.27977
|
|
186 11D+2 0.00000 -0.95614 0.00000 0.62918 -0.54619
|
|
187 11D-2 1.24593 0.00000 -1.89489 0.00000 0.00000
|
|
188 12D 0 0.00000 0.14365 0.00000 0.09078 -0.76187
|
|
189 12D+1 0.87439 0.00000 0.10164 0.00000 0.00000
|
|
190 12D-1 0.00000 0.84949 0.00000 -1.16603 -1.07311
|
|
191 12D+2 0.00000 -0.85120 0.00000 0.49968 -0.55998
|
|
192 12D-2 0.91558 0.00000 -0.75230 0.00000 0.00000
|
|
193 13F 0 0.00000 0.07774 0.00000 -0.00180 0.00171
|
|
194 13F+1 0.02606 0.00000 -0.01012 0.00000 0.00000
|
|
195 13F-1 0.00000 -0.02330 0.00000 -0.03210 0.02908
|
|
196 13F+2 0.00000 0.08702 0.00000 -0.01168 0.01894
|
|
197 13F-2 0.02044 0.00000 0.01916 0.00000 0.00000
|
|
198 13F+3 0.01843 0.00000 -0.05692 0.00000 0.00000
|
|
199 13F-3 0.00000 0.03806 0.00000 -0.03051 0.00796
|
|
200 14F 0 0.00000 0.16832 0.00000 -0.51718 -0.15249
|
|
201 14F+1 0.19092 0.00000 -0.33641 0.00000 0.00000
|
|
202 14F-1 0.00000 0.16460 0.00000 0.12665 0.62188
|
|
203 14F+2 0.00000 0.19618 0.00000 -0.60452 -0.41681
|
|
204 14F-2 -0.06205 0.00000 -0.14965 0.00000 0.00000
|
|
205 14F+3 0.53839 0.00000 -0.44355 0.00000 0.00000
|
|
206 14F-3 0.00000 0.14993 0.00000 -0.16079 0.21621
|
|
207 4 H 1S 0.00000 -0.00201 0.00000 -0.01521 0.00484
|
|
208 2S 0.00000 0.25405 0.00000 -4.36870 -0.70851
|
|
209 3S 0.00000 -13.72322 0.00000 -26.01760 -1.59362
|
|
210 4S 0.00000 -8.80621 0.00000 -5.61424 -1.32669
|
|
211 5S 0.00000 -0.08773 0.00000 -1.41668 0.04420
|
|
212 6PX -0.00699 0.00000 0.11475 0.00000 0.00000
|
|
213 6PY 0.00000 0.07973 0.00000 0.03442 0.01781
|
|
214 6PZ 0.00000 -0.10046 0.00000 -0.04858 -0.01500
|
|
215 7PX 0.08478 0.00000 -1.29273 0.00000 0.00000
|
|
216 7PY 0.00000 -0.98175 0.00000 -1.07532 -0.28685
|
|
217 7PZ 0.00000 1.42674 0.00000 1.12740 0.26083
|
|
218 8PX 1.41902 0.00000 -2.74553 0.00000 0.00000
|
|
219 8PY 0.00000 -5.92740 0.00000 -3.37137 1.05225
|
|
220 8PZ 0.00000 4.94832 0.00000 2.54869 2.65391
|
|
221 9PX 1.90762 0.00000 -0.06290 0.00000 0.00000
|
|
222 9PY 0.00000 -2.15454 0.00000 0.02852 0.73202
|
|
223 9PZ 0.00000 0.92875 0.00000 1.36332 1.86784
|
|
224 10D 0 0.00000 -0.01052 0.00000 0.01163 0.04285
|
|
225 10D+1 -0.02819 0.00000 0.02257 0.00000 0.00000
|
|
226 10D-1 0.00000 -0.04250 0.00000 0.08130 -0.06588
|
|
227 10D+2 0.00000 -0.00630 0.00000 0.04667 0.03415
|
|
228 10D-2 -0.06996 0.00000 0.08059 0.00000 0.00000
|
|
229 11D 0 0.00000 0.11306 0.00000 -0.42822 -0.80932
|
|
230 11D+1 0.75749 0.00000 -0.27807 0.00000 0.00000
|
|
231 11D-1 0.00000 1.94736 0.00000 -0.63611 1.27977
|
|
232 11D+2 0.00000 0.95614 0.00000 -0.62918 -0.54619
|
|
233 11D-2 1.24593 0.00000 -1.89489 0.00000 0.00000
|
|
234 12D 0 0.00000 -0.14365 0.00000 -0.09078 -0.76187
|
|
235 12D+1 -0.87439 0.00000 -0.10164 0.00000 0.00000
|
|
236 12D-1 0.00000 0.84949 0.00000 -1.16603 1.07311
|
|
237 12D+2 0.00000 0.85120 0.00000 -0.49968 -0.55998
|
|
238 12D-2 0.91558 0.00000 -0.75230 0.00000 0.00000
|
|
239 13F 0 0.00000 -0.07774 0.00000 0.00180 0.00171
|
|
240 13F+1 -0.02606 0.00000 0.01012 0.00000 0.00000
|
|
241 13F-1 0.00000 -0.02330 0.00000 -0.03210 -0.02908
|
|
242 13F+2 0.00000 -0.08702 0.00000 0.01168 0.01894
|
|
243 13F-2 0.02044 0.00000 0.01916 0.00000 0.00000
|
|
244 13F+3 -0.01843 0.00000 0.05692 0.00000 0.00000
|
|
245 13F-3 0.00000 0.03806 0.00000 -0.03051 -0.00796
|
|
246 14F 0 0.00000 -0.16832 0.00000 0.51718 -0.15249
|
|
247 14F+1 -0.19092 0.00000 0.33641 0.00000 0.00000
|
|
248 14F-1 0.00000 0.16460 0.00000 0.12665 -0.62188
|
|
249 14F+2 0.00000 -0.19618 0.00000 0.60452 -0.41681
|
|
250 14F-2 -0.06205 0.00000 -0.14965 0.00000 0.00000
|
|
251 14F+3 -0.53839 0.00000 0.44355 0.00000 0.00000
|
|
252 14F-3 0.00000 0.14993 0.00000 -0.16079 -0.21621
|
|
253 5 H 1S 0.00000 0.00201 0.00000 -0.01521 0.00484
|
|
254 2S 0.00000 -0.25405 0.00000 -4.36870 -0.70851
|
|
255 3S 0.00000 13.72322 0.00000 -26.01760 -1.59362
|
|
256 4S 0.00000 8.80621 0.00000 -5.61424 -1.32669
|
|
257 5S 0.00000 0.08773 0.00000 -1.41668 0.04420
|
|
258 6PX -0.00699 0.00000 -0.11475 0.00000 0.00000
|
|
259 6PY 0.00000 0.07973 0.00000 -0.03442 -0.01781
|
|
260 6PZ 0.00000 -0.10046 0.00000 0.04858 0.01500
|
|
261 7PX 0.08478 0.00000 1.29273 0.00000 0.00000
|
|
262 7PY 0.00000 -0.98175 0.00000 1.07532 0.28685
|
|
263 7PZ 0.00000 1.42674 0.00000 -1.12740 -0.26083
|
|
264 8PX 1.41902 0.00000 2.74553 0.00000 0.00000
|
|
265 8PY 0.00000 -5.92740 0.00000 3.37137 -1.05225
|
|
266 8PZ 0.00000 4.94832 0.00000 -2.54869 -2.65391
|
|
267 9PX 1.90762 0.00000 0.06290 0.00000 0.00000
|
|
268 9PY 0.00000 -2.15454 0.00000 -0.02852 -0.73202
|
|
269 9PZ 0.00000 0.92875 0.00000 -1.36332 -1.86784
|
|
270 10D 0 0.00000 0.01052 0.00000 0.01163 0.04285
|
|
271 10D+1 0.02819 0.00000 0.02257 0.00000 0.00000
|
|
272 10D-1 0.00000 0.04250 0.00000 0.08130 -0.06588
|
|
273 10D+2 0.00000 0.00630 0.00000 0.04667 0.03415
|
|
274 10D-2 0.06996 0.00000 0.08059 0.00000 0.00000
|
|
275 11D 0 0.00000 -0.11306 0.00000 -0.42822 -0.80932
|
|
276 11D+1 -0.75749 0.00000 -0.27807 0.00000 0.00000
|
|
277 11D-1 0.00000 -1.94736 0.00000 -0.63611 1.27977
|
|
278 11D+2 0.00000 -0.95614 0.00000 -0.62918 -0.54619
|
|
279 11D-2 -1.24593 0.00000 -1.89489 0.00000 0.00000
|
|
280 12D 0 0.00000 0.14365 0.00000 -0.09078 -0.76187
|
|
281 12D+1 0.87439 0.00000 -0.10164 0.00000 0.00000
|
|
282 12D-1 0.00000 -0.84949 0.00000 -1.16603 1.07311
|
|
283 12D+2 0.00000 -0.85120 0.00000 -0.49968 -0.55998
|
|
284 12D-2 -0.91558 0.00000 -0.75230 0.00000 0.00000
|
|
285 13F 0 0.00000 -0.07774 0.00000 -0.00180 -0.00171
|
|
286 13F+1 -0.02606 0.00000 -0.01012 0.00000 0.00000
|
|
287 13F-1 0.00000 -0.02330 0.00000 0.03210 0.02908
|
|
288 13F+2 0.00000 -0.08702 0.00000 -0.01168 -0.01894
|
|
289 13F-2 0.02044 0.00000 -0.01916 0.00000 0.00000
|
|
290 13F+3 -0.01843 0.00000 -0.05692 0.00000 0.00000
|
|
291 13F-3 0.00000 0.03806 0.00000 0.03051 0.00796
|
|
292 14F 0 0.00000 -0.16832 0.00000 -0.51718 0.15249
|
|
293 14F+1 -0.19092 0.00000 -0.33641 0.00000 0.00000
|
|
294 14F-1 0.00000 0.16460 0.00000 -0.12665 0.62188
|
|
295 14F+2 0.00000 -0.19618 0.00000 -0.60452 0.41681
|
|
296 14F-2 -0.06205 0.00000 0.14965 0.00000 0.00000
|
|
297 14F+3 -0.53839 0.00000 -0.44355 0.00000 0.00000
|
|
298 14F-3 0.00000 0.14993 0.00000 0.16079 0.21621
|
|
299 6 H 1S 0.00000 -0.00201 0.00000 0.01521 0.00484
|
|
300 2S 0.00000 0.25405 0.00000 4.36870 -0.70851
|
|
301 3S 0.00000 -13.72322 0.00000 26.01760 -1.59362
|
|
302 4S 0.00000 -8.80621 0.00000 5.61424 -1.32669
|
|
303 5S 0.00000 -0.08773 0.00000 1.41668 0.04420
|
|
304 6PX 0.00699 0.00000 0.11475 0.00000 0.00000
|
|
305 6PY 0.00000 0.07973 0.00000 -0.03442 0.01781
|
|
306 6PZ 0.00000 0.10046 0.00000 -0.04858 0.01500
|
|
307 7PX -0.08478 0.00000 -1.29273 0.00000 0.00000
|
|
308 7PY 0.00000 -0.98175 0.00000 1.07532 -0.28685
|
|
309 7PZ 0.00000 -1.42674 0.00000 1.12740 -0.26083
|
|
310 8PX -1.41902 0.00000 -2.74553 0.00000 0.00000
|
|
311 8PY 0.00000 -5.92740 0.00000 3.37137 1.05225
|
|
312 8PZ 0.00000 -4.94832 0.00000 2.54869 -2.65391
|
|
313 9PX -1.90762 0.00000 -0.06290 0.00000 0.00000
|
|
314 9PY 0.00000 -2.15454 0.00000 -0.02852 0.73202
|
|
315 9PZ 0.00000 -0.92875 0.00000 1.36332 -1.86784
|
|
316 10D 0 0.00000 -0.01052 0.00000 -0.01163 0.04285
|
|
317 10D+1 -0.02819 0.00000 -0.02257 0.00000 0.00000
|
|
318 10D-1 0.00000 0.04250 0.00000 0.08130 0.06588
|
|
319 10D+2 0.00000 -0.00630 0.00000 -0.04667 0.03415
|
|
320 10D-2 0.06996 0.00000 0.08059 0.00000 0.00000
|
|
321 11D 0 0.00000 0.11306 0.00000 0.42822 -0.80932
|
|
322 11D+1 0.75749 0.00000 0.27807 0.00000 0.00000
|
|
323 11D-1 0.00000 -1.94736 0.00000 -0.63611 -1.27977
|
|
324 11D+2 0.00000 0.95614 0.00000 0.62918 -0.54619
|
|
325 11D-2 -1.24593 0.00000 -1.89489 0.00000 0.00000
|
|
326 12D 0 0.00000 -0.14365 0.00000 0.09078 -0.76187
|
|
327 12D+1 -0.87439 0.00000 0.10164 0.00000 0.00000
|
|
328 12D-1 0.00000 -0.84949 0.00000 -1.16603 -1.07311
|
|
329 12D+2 0.00000 0.85120 0.00000 0.49968 -0.55998
|
|
330 12D-2 -0.91558 0.00000 -0.75230 0.00000 0.00000
|
|
331 13F 0 0.00000 0.07774 0.00000 0.00180 -0.00171
|
|
332 13F+1 0.02606 0.00000 0.01012 0.00000 0.00000
|
|
333 13F-1 0.00000 -0.02330 0.00000 0.03210 -0.02908
|
|
334 13F+2 0.00000 0.08702 0.00000 0.01168 -0.01894
|
|
335 13F-2 0.02044 0.00000 -0.01916 0.00000 0.00000
|
|
336 13F+3 0.01843 0.00000 0.05692 0.00000 0.00000
|
|
337 13F-3 0.00000 0.03806 0.00000 0.03051 -0.00796
|
|
338 14F 0 0.00000 0.16832 0.00000 0.51718 0.15249
|
|
339 14F+1 0.19092 0.00000 0.33641 0.00000 0.00000
|
|
340 14F-1 0.00000 0.16460 0.00000 -0.12665 -0.62188
|
|
341 14F+2 0.00000 0.19618 0.00000 0.60452 0.41681
|
|
342 14F-2 -0.06205 0.00000 0.14965 0.00000 0.00000
|
|
343 14F+3 0.53839 0.00000 0.44355 0.00000 0.00000
|
|
344 14F-3 0.00000 0.14993 0.00000 0.16079 -0.21621
|
|
216 217 218 219 220
|
|
(B2G)--V (B2G)--V (B1U)--V (B3G)--V (B3U)--V
|
|
Eigenvalues -- 4.39737 4.48277 4.49593 4.51211 4.56193
|
|
1 1 C 1S 0.00000 0.00000 -0.07685 0.00000 0.00000
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|
2 2S 0.00000 0.00000 0.33679 0.00000 0.00000
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|
3 3S 0.00000 0.00000 -0.05621 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 35.99402 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 24.46692 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 -3.40418 0.00000 0.00000
|
|
7 7PX 0.13536 0.04556 0.00000 0.00000 -0.03276
|
|
8 7PY 0.00000 0.00000 0.00000 -0.10669 0.00000
|
|
9 7PZ 0.00000 0.00000 0.01059 0.00000 0.00000
|
|
10 8PX -0.65188 -0.07293 0.00000 0.00000 -0.84735
|
|
11 8PY 0.00000 0.00000 0.00000 0.45841 0.00000
|
|
12 8PZ 0.00000 0.00000 -0.05749 0.00000 0.00000
|
|
13 9PX 12.16601 4.91388 0.00000 0.00000 6.87860
|
|
14 9PY 0.00000 0.00000 0.00000 -20.61175 0.00000
|
|
15 9PZ 0.00000 0.00000 -2.21713 0.00000 0.00000
|
|
16 10PX 3.76942 1.01506 0.00000 0.00000 1.35163
|
|
17 10PY 0.00000 0.00000 0.00000 -28.11481 0.00000
|
|
18 10PZ 0.00000 0.00000 -2.19139 0.00000 0.00000
|
|
19 11PX 0.26677 0.34578 0.00000 0.00000 0.05558
|
|
20 11PY 0.00000 0.00000 0.00000 -0.22694 0.00000
|
|
21 11PZ 0.00000 0.00000 0.50405 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 -0.02237 0.00000 0.00000
|
|
23 12D+1 0.05268 -0.02071 0.00000 0.00000 -0.00657
|
|
24 12D-1 0.00000 0.00000 0.00000 -0.06767 0.00000
|
|
25 12D+2 0.00000 0.00000 0.12541 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 1.47592 0.00000 0.00000
|
|
28 13D+1 -1.29961 2.07092 0.00000 0.00000 1.81533
|
|
29 13D-1 0.00000 0.00000 0.00000 -0.22315 0.00000
|
|
30 13D+2 0.00000 0.00000 -1.72712 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 8.36525 0.00000 0.00000
|
|
33 14D+1 1.46441 0.62810 0.00000 0.00000 1.74781
|
|
34 14D-1 0.00000 0.00000 0.00000 -30.43326 0.00000
|
|
35 14D+2 0.00000 0.00000 5.68683 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 3.29832 0.00000 0.00000
|
|
38 15D+1 -0.01039 0.42509 0.00000 0.00000 0.20789
|
|
39 15D-1 0.00000 0.00000 0.00000 -0.18888 0.00000
|
|
40 15D+2 0.00000 0.00000 3.20267 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.02472 0.00000 0.00000
|
|
43 16F+1 -0.04510 0.07372 0.00000 0.00000 -0.04223
|
|
44 16F-1 0.00000 0.00000 0.00000 -0.01323 0.00000
|
|
45 16F+2 0.00000 0.00000 -0.03783 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.05093 0.03787 0.00000 0.00000 0.08167
|
|
48 16F-3 0.00000 0.00000 0.00000 -0.00781 0.00000
|
|
49 17F 0 0.00000 0.00000 -2.63719 0.00000 0.00000
|
|
50 17F+1 3.09258 -1.18800 0.00000 0.00000 0.73536
|
|
51 17F-1 0.00000 0.00000 0.00000 -2.55513 0.00000
|
|
52 17F+2 0.00000 0.00000 -2.26390 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 -1.27390 -2.34588 0.00000 0.00000 -2.61940
|
|
55 17F-3 0.00000 0.00000 0.00000 0.31668 0.00000
|
|
56 18F 0 0.00000 0.00000 -2.58402 0.00000 0.00000
|
|
57 18F+1 1.15949 -0.03175 0.00000 0.00000 -0.24163
|
|
58 18F-1 0.00000 0.00000 0.00000 2.46456 0.00000
|
|
59 18F+2 0.00000 0.00000 -4.05406 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 -0.36695 0.29732 0.00000 0.00000 -0.27148
|
|
62 18F-3 0.00000 0.00000 0.00000 3.68806 0.00000
|
|
63 19G 0 0.00000 0.00000 -0.19213 0.00000 0.00000
|
|
64 19G+1 -0.14144 -0.00218 0.00000 0.00000 0.06394
|
|
65 19G-1 0.00000 0.00000 0.00000 0.03960 0.00000
|
|
66 19G+2 0.00000 0.00000 -0.12576 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00950 -0.18132 0.00000 0.00000 -0.03799
|
|
69 19G-3 0.00000 0.00000 0.00000 -0.03282 0.00000
|
|
70 19G+4 0.00000 0.00000 0.04069 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 1.82428 0.00000 0.00000
|
|
73 20G+1 -1.13931 0.16480 0.00000 0.00000 -0.99114
|
|
74 20G-1 0.00000 0.00000 0.00000 2.58973 0.00000
|
|
75 20G+2 0.00000 0.00000 1.51162 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 -3.40585 0.32341 0.00000 0.00000 -1.37832
|
|
78 20G-3 0.00000 0.00000 0.00000 2.42346 0.00000
|
|
79 20G+4 0.00000 0.00000 -0.31390 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 2 C 1S 0.00000 0.00000 0.07685 0.00000 0.00000
|
|
82 2S 0.00000 0.00000 -0.33679 0.00000 0.00000
|
|
83 3S 0.00000 0.00000 0.05621 0.00000 0.00000
|
|
84 4S 0.00000 0.00000 -35.99402 0.00000 0.00000
|
|
85 5S 0.00000 0.00000 -24.46692 0.00000 0.00000
|
|
86 6S 0.00000 0.00000 3.40418 0.00000 0.00000
|
|
87 7PX -0.13536 -0.04556 0.00000 0.00000 -0.03276
|
|
88 7PY 0.00000 0.00000 0.00000 0.10669 0.00000
|
|
89 7PZ 0.00000 0.00000 0.01059 0.00000 0.00000
|
|
90 8PX 0.65188 0.07293 0.00000 0.00000 -0.84735
|
|
91 8PY 0.00000 0.00000 0.00000 -0.45841 0.00000
|
|
92 8PZ 0.00000 0.00000 -0.05749 0.00000 0.00000
|
|
93 9PX -12.16601 -4.91388 0.00000 0.00000 6.87860
|
|
94 9PY 0.00000 0.00000 0.00000 20.61175 0.00000
|
|
95 9PZ 0.00000 0.00000 -2.21713 0.00000 0.00000
|
|
96 10PX -3.76942 -1.01506 0.00000 0.00000 1.35163
|
|
97 10PY 0.00000 0.00000 0.00000 28.11481 0.00000
|
|
98 10PZ 0.00000 0.00000 -2.19139 0.00000 0.00000
|
|
99 11PX -0.26677 -0.34578 0.00000 0.00000 0.05558
|
|
100 11PY 0.00000 0.00000 0.00000 0.22694 0.00000
|
|
101 11PZ 0.00000 0.00000 0.50405 0.00000 0.00000
|
|
102 12D 0 0.00000 0.00000 0.02237 0.00000 0.00000
|
|
103 12D+1 0.05268 -0.02071 0.00000 0.00000 0.00657
|
|
104 12D-1 0.00000 0.00000 0.00000 -0.06767 0.00000
|
|
105 12D+2 0.00000 0.00000 -0.12541 0.00000 0.00000
|
|
106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 13D 0 0.00000 0.00000 -1.47592 0.00000 0.00000
|
|
108 13D+1 -1.29961 2.07092 0.00000 0.00000 -1.81533
|
|
109 13D-1 0.00000 0.00000 0.00000 -0.22315 0.00000
|
|
110 13D+2 0.00000 0.00000 1.72712 0.00000 0.00000
|
|
111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 14D 0 0.00000 0.00000 -8.36525 0.00000 0.00000
|
|
113 14D+1 1.46441 0.62810 0.00000 0.00000 -1.74781
|
|
114 14D-1 0.00000 0.00000 0.00000 -30.43326 0.00000
|
|
115 14D+2 0.00000 0.00000 -5.68683 0.00000 0.00000
|
|
116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 15D 0 0.00000 0.00000 -3.29832 0.00000 0.00000
|
|
118 15D+1 -0.01039 0.42509 0.00000 0.00000 -0.20789
|
|
119 15D-1 0.00000 0.00000 0.00000 -0.18888 0.00000
|
|
120 15D+2 0.00000 0.00000 -3.20267 0.00000 0.00000
|
|
121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 16F 0 0.00000 0.00000 0.02472 0.00000 0.00000
|
|
123 16F+1 0.04510 -0.07372 0.00000 0.00000 -0.04223
|
|
124 16F-1 0.00000 0.00000 0.00000 0.01323 0.00000
|
|
125 16F+2 0.00000 0.00000 -0.03783 0.00000 0.00000
|
|
126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 16F+3 -0.05093 -0.03787 0.00000 0.00000 0.08167
|
|
128 16F-3 0.00000 0.00000 0.00000 0.00781 0.00000
|
|
129 17F 0 0.00000 0.00000 -2.63719 0.00000 0.00000
|
|
130 17F+1 -3.09258 1.18800 0.00000 0.00000 0.73536
|
|
131 17F-1 0.00000 0.00000 0.00000 2.55513 0.00000
|
|
132 17F+2 0.00000 0.00000 -2.26390 0.00000 0.00000
|
|
133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 17F+3 1.27390 2.34588 0.00000 0.00000 -2.61940
|
|
135 17F-3 0.00000 0.00000 0.00000 -0.31668 0.00000
|
|
136 18F 0 0.00000 0.00000 -2.58402 0.00000 0.00000
|
|
137 18F+1 -1.15949 0.03175 0.00000 0.00000 -0.24163
|
|
138 18F-1 0.00000 0.00000 0.00000 -2.46456 0.00000
|
|
139 18F+2 0.00000 0.00000 -4.05406 0.00000 0.00000
|
|
140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 18F+3 0.36695 -0.29732 0.00000 0.00000 -0.27148
|
|
142 18F-3 0.00000 0.00000 0.00000 -3.68806 0.00000
|
|
143 19G 0 0.00000 0.00000 0.19213 0.00000 0.00000
|
|
144 19G+1 -0.14144 -0.00218 0.00000 0.00000 -0.06394
|
|
145 19G-1 0.00000 0.00000 0.00000 0.03960 0.00000
|
|
146 19G+2 0.00000 0.00000 0.12576 0.00000 0.00000
|
|
147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 19G+3 0.00950 -0.18132 0.00000 0.00000 0.03799
|
|
149 19G-3 0.00000 0.00000 0.00000 -0.03282 0.00000
|
|
150 19G+4 0.00000 0.00000 -0.04069 0.00000 0.00000
|
|
151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 20G 0 0.00000 0.00000 -1.82428 0.00000 0.00000
|
|
153 20G+1 -1.13931 0.16480 0.00000 0.00000 0.99114
|
|
154 20G-1 0.00000 0.00000 0.00000 2.58973 0.00000
|
|
155 20G+2 0.00000 0.00000 -1.51162 0.00000 0.00000
|
|
156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 20G+3 -3.40585 0.32341 0.00000 0.00000 1.37832
|
|
158 20G-3 0.00000 0.00000 0.00000 2.42346 0.00000
|
|
159 20G+4 0.00000 0.00000 0.31390 0.00000 0.00000
|
|
160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 3 H 1S 0.00000 0.00000 -0.01328 -0.00041 0.00000
|
|
162 2S 0.00000 0.00000 -0.08969 3.74743 0.00000
|
|
163 3S 0.00000 0.00000 -11.73964 37.88763 0.00000
|
|
164 4S 0.00000 0.00000 -0.43553 19.52389 0.00000
|
|
165 5S 0.00000 0.00000 -0.22364 0.25928 0.00000
|
|
166 6PX 0.16768 0.06125 0.00000 0.00000 0.12623
|
|
167 6PY 0.00000 0.00000 -0.06715 0.06013 0.00000
|
|
168 6PZ 0.00000 0.00000 -0.09005 0.05184 0.00000
|
|
169 7PX -2.30770 -0.74184 0.00000 0.00000 -1.88390
|
|
170 7PY 0.00000 0.00000 1.15347 -1.03179 0.00000
|
|
171 7PZ 0.00000 0.00000 1.54800 -0.70366 0.00000
|
|
172 8PX -3.82170 -2.30433 0.00000 0.00000 -3.09318
|
|
173 8PY 0.00000 0.00000 6.00803 -7.98033 0.00000
|
|
174 8PZ 0.00000 0.00000 0.36960 -2.91068 0.00000
|
|
175 9PX -0.82443 -1.01266 0.00000 0.00000 -0.58335
|
|
176 9PY 0.00000 0.00000 2.99588 -3.20356 0.00000
|
|
177 9PZ 0.00000 0.00000 -0.95349 -1.70107 0.00000
|
|
178 10D 0 0.00000 0.00000 -0.04125 0.07776 0.00000
|
|
179 10D+1 0.01881 -0.05628 0.00000 0.00000 -0.03411
|
|
180 10D-1 0.00000 0.00000 0.00805 -0.01181 0.00000
|
|
181 10D+2 0.00000 0.00000 -0.02018 0.00455 0.00000
|
|
182 10D-2 -0.03479 -0.04141 0.00000 0.00000 -0.05079
|
|
183 11D 0 0.00000 0.00000 0.52177 -1.30600 0.00000
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|
184 11D+1 0.15374 1.34458 0.00000 0.00000 1.01562
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|
185 11D-1 0.00000 0.00000 -1.07482 0.43203 0.00000
|
|
186 11D+2 0.00000 0.00000 1.05047 -0.19792 0.00000
|
|
187 11D-2 1.41695 1.02540 0.00000 0.00000 1.38666
|
|
188 12D 0 0.00000 0.00000 0.59430 -1.67514 0.00000
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|
189 12D+1 -0.22405 0.83951 0.00000 0.00000 0.43472
|
|
190 12D-1 0.00000 0.00000 -0.98712 -0.35870 0.00000
|
|
191 12D+2 0.00000 0.00000 0.98991 -0.24921 0.00000
|
|
192 12D-2 0.94813 0.89357 0.00000 0.00000 0.69820
|
|
193 13F 0 0.00000 0.00000 -0.01805 -0.02613 0.00000
|
|
194 13F+1 -0.02698 -0.00348 0.00000 0.00000 -0.02909
|
|
195 13F-1 0.00000 0.00000 -0.01552 0.01562 0.00000
|
|
196 13F+2 0.00000 0.00000 -0.02104 -0.00742 0.00000
|
|
197 13F-2 -0.02957 -0.04559 0.00000 0.00000 -0.04433
|
|
198 13F+3 0.03213 0.03160 0.00000 0.00000 0.01972
|
|
199 13F-3 0.00000 0.00000 -0.00980 -0.01136 0.00000
|
|
200 14F 0 0.00000 0.00000 -0.13936 0.55724 0.00000
|
|
201 14F+1 0.43783 -0.40565 0.00000 0.00000 0.17557
|
|
202 14F-1 0.00000 0.00000 0.17120 0.33343 0.00000
|
|
203 14F+2 0.00000 0.00000 -0.08910 -0.03456 0.00000
|
|
204 14F-2 0.15689 -0.54959 0.00000 0.00000 -0.39943
|
|
205 14F+3 0.00030 0.23256 0.00000 0.00000 0.08270
|
|
206 14F-3 0.00000 0.00000 -0.17067 0.00140 0.00000
|
|
207 4 H 1S 0.00000 0.00000 -0.01328 0.00041 0.00000
|
|
208 2S 0.00000 0.00000 -0.08969 -3.74743 0.00000
|
|
209 3S 0.00000 0.00000 -11.73964 -37.88763 0.00000
|
|
210 4S 0.00000 0.00000 -0.43553 -19.52389 0.00000
|
|
211 5S 0.00000 0.00000 -0.22364 -0.25928 0.00000
|
|
212 6PX 0.16768 0.06125 0.00000 0.00000 0.12623
|
|
213 6PY 0.00000 0.00000 0.06715 0.06013 0.00000
|
|
214 6PZ 0.00000 0.00000 -0.09005 -0.05184 0.00000
|
|
215 7PX -2.30770 -0.74184 0.00000 0.00000 -1.88390
|
|
216 7PY 0.00000 0.00000 -1.15347 -1.03179 0.00000
|
|
217 7PZ 0.00000 0.00000 1.54800 0.70366 0.00000
|
|
218 8PX -3.82170 -2.30433 0.00000 0.00000 -3.09318
|
|
219 8PY 0.00000 0.00000 -6.00803 -7.98033 0.00000
|
|
220 8PZ 0.00000 0.00000 0.36960 2.91068 0.00000
|
|
221 9PX -0.82443 -1.01266 0.00000 0.00000 -0.58335
|
|
222 9PY 0.00000 0.00000 -2.99588 -3.20356 0.00000
|
|
223 9PZ 0.00000 0.00000 -0.95349 1.70107 0.00000
|
|
224 10D 0 0.00000 0.00000 -0.04125 -0.07776 0.00000
|
|
225 10D+1 0.01881 -0.05628 0.00000 0.00000 -0.03411
|
|
226 10D-1 0.00000 0.00000 -0.00805 -0.01181 0.00000
|
|
227 10D+2 0.00000 0.00000 -0.02018 -0.00455 0.00000
|
|
228 10D-2 0.03479 0.04141 0.00000 0.00000 0.05079
|
|
229 11D 0 0.00000 0.00000 0.52177 1.30600 0.00000
|
|
230 11D+1 0.15374 1.34458 0.00000 0.00000 1.01562
|
|
231 11D-1 0.00000 0.00000 1.07482 0.43203 0.00000
|
|
232 11D+2 0.00000 0.00000 1.05047 0.19792 0.00000
|
|
233 11D-2 -1.41695 -1.02540 0.00000 0.00000 -1.38666
|
|
234 12D 0 0.00000 0.00000 0.59430 1.67514 0.00000
|
|
235 12D+1 -0.22405 0.83951 0.00000 0.00000 0.43472
|
|
236 12D-1 0.00000 0.00000 0.98712 -0.35870 0.00000
|
|
237 12D+2 0.00000 0.00000 0.98991 0.24921 0.00000
|
|
238 12D-2 -0.94813 -0.89357 0.00000 0.00000 -0.69820
|
|
239 13F 0 0.00000 0.00000 -0.01805 0.02613 0.00000
|
|
240 13F+1 -0.02698 -0.00348 0.00000 0.00000 -0.02909
|
|
241 13F-1 0.00000 0.00000 0.01552 0.01562 0.00000
|
|
242 13F+2 0.00000 0.00000 -0.02104 0.00742 0.00000
|
|
243 13F-2 0.02957 0.04559 0.00000 0.00000 0.04433
|
|
244 13F+3 0.03213 0.03160 0.00000 0.00000 0.01972
|
|
245 13F-3 0.00000 0.00000 0.00980 -0.01136 0.00000
|
|
246 14F 0 0.00000 0.00000 -0.13936 -0.55724 0.00000
|
|
247 14F+1 0.43783 -0.40565 0.00000 0.00000 0.17557
|
|
248 14F-1 0.00000 0.00000 -0.17120 0.33343 0.00000
|
|
249 14F+2 0.00000 0.00000 -0.08910 0.03456 0.00000
|
|
250 14F-2 -0.15689 0.54959 0.00000 0.00000 0.39943
|
|
251 14F+3 0.00030 0.23256 0.00000 0.00000 0.08270
|
|
252 14F-3 0.00000 0.00000 0.17067 0.00140 0.00000
|
|
253 5 H 1S 0.00000 0.00000 0.01328 0.00041 0.00000
|
|
254 2S 0.00000 0.00000 0.08969 -3.74743 0.00000
|
|
255 3S 0.00000 0.00000 11.73964 -37.88763 0.00000
|
|
256 4S 0.00000 0.00000 0.43553 -19.52389 0.00000
|
|
257 5S 0.00000 0.00000 0.22364 -0.25928 0.00000
|
|
258 6PX -0.16768 -0.06125 0.00000 0.00000 0.12623
|
|
259 6PY 0.00000 0.00000 0.06715 -0.06013 0.00000
|
|
260 6PZ 0.00000 0.00000 -0.09005 0.05184 0.00000
|
|
261 7PX 2.30770 0.74184 0.00000 0.00000 -1.88390
|
|
262 7PY 0.00000 0.00000 -1.15347 1.03179 0.00000
|
|
263 7PZ 0.00000 0.00000 1.54800 -0.70366 0.00000
|
|
264 8PX 3.82170 2.30433 0.00000 0.00000 -3.09318
|
|
265 8PY 0.00000 0.00000 -6.00803 7.98033 0.00000
|
|
266 8PZ 0.00000 0.00000 0.36960 -2.91068 0.00000
|
|
267 9PX 0.82443 1.01266 0.00000 0.00000 -0.58335
|
|
268 9PY 0.00000 0.00000 -2.99588 3.20356 0.00000
|
|
269 9PZ 0.00000 0.00000 -0.95349 -1.70107 0.00000
|
|
270 10D 0 0.00000 0.00000 0.04125 -0.07776 0.00000
|
|
271 10D+1 0.01881 -0.05628 0.00000 0.00000 0.03411
|
|
272 10D-1 0.00000 0.00000 0.00805 -0.01181 0.00000
|
|
273 10D+2 0.00000 0.00000 0.02018 -0.00455 0.00000
|
|
274 10D-2 0.03479 0.04141 0.00000 0.00000 -0.05079
|
|
275 11D 0 0.00000 0.00000 -0.52177 1.30600 0.00000
|
|
276 11D+1 0.15374 1.34458 0.00000 0.00000 -1.01562
|
|
277 11D-1 0.00000 0.00000 -1.07482 0.43203 0.00000
|
|
278 11D+2 0.00000 0.00000 -1.05047 0.19792 0.00000
|
|
279 11D-2 -1.41695 -1.02540 0.00000 0.00000 1.38666
|
|
280 12D 0 0.00000 0.00000 -0.59430 1.67514 0.00000
|
|
281 12D+1 -0.22405 0.83951 0.00000 0.00000 -0.43472
|
|
282 12D-1 0.00000 0.00000 -0.98712 -0.35870 0.00000
|
|
283 12D+2 0.00000 0.00000 -0.98991 0.24921 0.00000
|
|
284 12D-2 -0.94813 -0.89357 0.00000 0.00000 0.69820
|
|
285 13F 0 0.00000 0.00000 -0.01805 -0.02613 0.00000
|
|
286 13F+1 0.02698 0.00348 0.00000 0.00000 -0.02909
|
|
287 13F-1 0.00000 0.00000 0.01552 -0.01562 0.00000
|
|
288 13F+2 0.00000 0.00000 -0.02104 -0.00742 0.00000
|
|
289 13F-2 -0.02957 -0.04559 0.00000 0.00000 0.04433
|
|
290 13F+3 -0.03213 -0.03160 0.00000 0.00000 0.01972
|
|
291 13F-3 0.00000 0.00000 0.00980 0.01136 0.00000
|
|
292 14F 0 0.00000 0.00000 -0.13936 0.55724 0.00000
|
|
293 14F+1 -0.43783 0.40565 0.00000 0.00000 0.17557
|
|
294 14F-1 0.00000 0.00000 -0.17120 -0.33343 0.00000
|
|
295 14F+2 0.00000 0.00000 -0.08910 -0.03456 0.00000
|
|
296 14F-2 0.15689 -0.54959 0.00000 0.00000 0.39943
|
|
297 14F+3 -0.00030 -0.23256 0.00000 0.00000 0.08270
|
|
298 14F-3 0.00000 0.00000 0.17067 -0.00140 0.00000
|
|
299 6 H 1S 0.00000 0.00000 0.01328 -0.00041 0.00000
|
|
300 2S 0.00000 0.00000 0.08969 3.74743 0.00000
|
|
301 3S 0.00000 0.00000 11.73964 37.88763 0.00000
|
|
302 4S 0.00000 0.00000 0.43553 19.52389 0.00000
|
|
303 5S 0.00000 0.00000 0.22364 0.25928 0.00000
|
|
304 6PX -0.16768 -0.06125 0.00000 0.00000 0.12623
|
|
305 6PY 0.00000 0.00000 -0.06715 -0.06013 0.00000
|
|
306 6PZ 0.00000 0.00000 -0.09005 -0.05184 0.00000
|
|
307 7PX 2.30770 0.74184 0.00000 0.00000 -1.88390
|
|
308 7PY 0.00000 0.00000 1.15347 1.03179 0.00000
|
|
309 7PZ 0.00000 0.00000 1.54800 0.70366 0.00000
|
|
310 8PX 3.82170 2.30433 0.00000 0.00000 -3.09318
|
|
311 8PY 0.00000 0.00000 6.00803 7.98033 0.00000
|
|
312 8PZ 0.00000 0.00000 0.36960 2.91068 0.00000
|
|
313 9PX 0.82443 1.01266 0.00000 0.00000 -0.58335
|
|
314 9PY 0.00000 0.00000 2.99588 3.20356 0.00000
|
|
315 9PZ 0.00000 0.00000 -0.95349 1.70107 0.00000
|
|
316 10D 0 0.00000 0.00000 0.04125 0.07776 0.00000
|
|
317 10D+1 0.01881 -0.05628 0.00000 0.00000 0.03411
|
|
318 10D-1 0.00000 0.00000 -0.00805 -0.01181 0.00000
|
|
319 10D+2 0.00000 0.00000 0.02018 0.00455 0.00000
|
|
320 10D-2 -0.03479 -0.04141 0.00000 0.00000 0.05079
|
|
321 11D 0 0.00000 0.00000 -0.52177 -1.30600 0.00000
|
|
322 11D+1 0.15374 1.34458 0.00000 0.00000 -1.01562
|
|
323 11D-1 0.00000 0.00000 1.07482 0.43203 0.00000
|
|
324 11D+2 0.00000 0.00000 -1.05047 -0.19792 0.00000
|
|
325 11D-2 1.41695 1.02540 0.00000 0.00000 -1.38666
|
|
326 12D 0 0.00000 0.00000 -0.59430 -1.67514 0.00000
|
|
327 12D+1 -0.22405 0.83951 0.00000 0.00000 -0.43472
|
|
328 12D-1 0.00000 0.00000 0.98712 -0.35870 0.00000
|
|
329 12D+2 0.00000 0.00000 -0.98991 -0.24921 0.00000
|
|
330 12D-2 0.94813 0.89357 0.00000 0.00000 -0.69820
|
|
331 13F 0 0.00000 0.00000 -0.01805 0.02613 0.00000
|
|
332 13F+1 0.02698 0.00348 0.00000 0.00000 -0.02909
|
|
333 13F-1 0.00000 0.00000 -0.01552 -0.01562 0.00000
|
|
334 13F+2 0.00000 0.00000 -0.02104 0.00742 0.00000
|
|
335 13F-2 0.02957 0.04559 0.00000 0.00000 -0.04433
|
|
336 13F+3 -0.03213 -0.03160 0.00000 0.00000 0.01972
|
|
337 13F-3 0.00000 0.00000 -0.00980 0.01136 0.00000
|
|
338 14F 0 0.00000 0.00000 -0.13936 -0.55724 0.00000
|
|
339 14F+1 -0.43783 0.40565 0.00000 0.00000 0.17557
|
|
340 14F-1 0.00000 0.00000 0.17120 -0.33343 0.00000
|
|
341 14F+2 0.00000 0.00000 -0.08910 0.03456 0.00000
|
|
342 14F-2 -0.15689 0.54959 0.00000 0.00000 -0.39943
|
|
343 14F+3 -0.00030 -0.23256 0.00000 0.00000 0.08270
|
|
344 14F-3 0.00000 0.00000 -0.17067 -0.00140 0.00000
|
|
221 222 223 224 225
|
|
(B1U)--V (B2U)--V (AG)--V (AU)--V (B1U)--V
|
|
Eigenvalues -- 4.57953 4.66304 4.74932 4.81572 4.86464
|
|
1 1 C 1S 0.00459 0.00000 0.05680 0.00000 -0.00880
|
|
2 2S -0.12899 0.00000 -0.37824 0.00000 0.09173
|
|
3 3S -5.39766 0.00000 -4.24873 0.00000 1.56485
|
|
4 4S 25.57471 0.00000 -3.77938 0.00000 5.49709
|
|
5 5S 27.11782 0.00000 20.58404 0.00000 -15.29457
|
|
6 6S 5.29871 0.00000 2.06445 0.00000 3.09373
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 -0.09101 0.00000 0.00000 0.00000
|
|
9 7PZ 0.03814 0.00000 0.03332 0.00000 0.07071
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 -2.10503 0.00000 0.00000 0.00000
|
|
12 8PZ 0.91946 0.00000 -0.99607 0.00000 -0.30626
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 -0.85084 0.00000 0.00000 0.00000
|
|
15 9PZ -14.65822 0.00000 4.58536 0.00000 -10.22394
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 1.47990 0.00000 0.00000 0.00000
|
|
18 10PZ -5.09448 0.00000 3.82520 0.00000 17.66077
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.11645 0.00000 0.00000 0.00000
|
|
21 11PZ -0.95131 0.00000 0.24990 0.00000 -0.39422
|
|
22 12D 0 -0.02183 0.00000 0.07268 0.00000 0.04633
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 -0.09085 0.00000 0.00000 0.00000
|
|
25 12D+2 0.04101 0.00000 -0.04854 0.00000 0.00633
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00810 0.00000
|
|
27 13D 0 -0.01799 0.00000 -0.38113 0.00000 -1.49530
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 2.45639 0.00000 0.00000 0.00000
|
|
30 13D+2 -2.51228 0.00000 -0.49267 0.00000 -0.59877
|
|
31 13D-2 0.00000 0.00000 0.00000 1.23047 0.00000
|
|
32 14D 0 7.95375 0.00000 1.67884 0.00000 -4.41970
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 -5.20384 0.00000 0.00000 0.00000
|
|
35 14D+2 3.22256 0.00000 -3.23077 0.00000 -1.38932
|
|
36 14D-2 0.00000 0.00000 0.00000 2.25135 0.00000
|
|
37 15D 0 -0.05726 0.00000 -1.73556 0.00000 -4.53709
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.28668 0.00000 0.00000 0.00000
|
|
40 15D+2 -0.38843 0.00000 -1.74699 0.00000 -3.59952
|
|
41 15D-2 0.00000 0.00000 0.00000 0.63299 0.00000
|
|
42 16F 0 -0.07436 0.00000 0.06995 0.00000 0.04431
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 -0.01339 0.00000 0.00000 0.00000
|
|
45 16F+2 -0.08770 0.00000 0.05292 0.00000 0.04269
|
|
46 16F-2 0.00000 0.00000 0.00000 -0.07373 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.04732 0.00000 0.00000 0.00000
|
|
49 17F 0 -0.93254 0.00000 -2.21034 0.00000 -1.85470
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 -1.17844 0.00000 0.00000 0.00000
|
|
52 17F+2 -0.10687 0.00000 -2.52310 0.00000 -1.68659
|
|
53 17F-2 0.00000 0.00000 0.00000 4.69125 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 -1.96035 0.00000 0.00000 0.00000
|
|
56 18F 0 -1.56925 0.00000 -1.27154 0.00000 -2.72975
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.04968 0.00000 0.00000 0.00000
|
|
59 18F+2 -1.97567 0.00000 -1.10304 0.00000 -2.99661
|
|
60 18F-2 0.00000 0.00000 0.00000 0.64243 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 -0.53637 0.00000 0.00000 0.00000
|
|
63 19G 0 0.14577 0.00000 -0.05561 0.00000 -0.11518
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.04576 0.00000 0.00000 0.00000
|
|
66 19G+2 0.02481 0.00000 0.01541 0.00000 0.06083
|
|
67 19G-2 0.00000 0.00000 0.00000 0.11303 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.01467 0.00000 0.00000 0.00000
|
|
70 19G+4 0.10819 0.00000 0.03536 0.00000 -0.02612
|
|
71 19G-4 0.00000 0.00000 0.00000 0.03369 0.00000
|
|
72 20G 0 -2.18423 0.00000 -1.33867 0.00000 2.48235
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 -4.65552 0.00000 0.00000 0.00000
|
|
75 20G+2 -2.01425 0.00000 -1.67131 0.00000 3.30567
|
|
76 20G-2 0.00000 0.00000 0.00000 -1.56111 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 -1.18927 0.00000 0.00000 0.00000
|
|
79 20G+4 -1.10926 0.00000 -0.18648 0.00000 1.32754
|
|
80 20G-4 0.00000 0.00000 0.00000 -1.54836 0.00000
|
|
81 2 C 1S -0.00459 0.00000 0.05680 0.00000 0.00880
|
|
82 2S 0.12899 0.00000 -0.37824 0.00000 -0.09173
|
|
83 3S 5.39766 0.00000 -4.24873 0.00000 -1.56485
|
|
84 4S -25.57471 0.00000 -3.77938 0.00000 -5.49709
|
|
85 5S -27.11782 0.00000 20.58404 0.00000 15.29457
|
|
86 6S -5.29871 0.00000 2.06445 0.00000 -3.09373
|
|
87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 7PY 0.00000 -0.09101 0.00000 0.00000 0.00000
|
|
89 7PZ 0.03814 0.00000 -0.03332 0.00000 0.07071
|
|
90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 8PY 0.00000 -2.10503 0.00000 0.00000 0.00000
|
|
92 8PZ 0.91946 0.00000 0.99607 0.00000 -0.30626
|
|
93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 9PY 0.00000 -0.85084 0.00000 0.00000 0.00000
|
|
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111 13D-2 0.00000 0.00000 0.00000 -1.23047 0.00000
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112 14D 0 -7.95375 0.00000 1.67884 0.00000 4.41970
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115 14D+2 -3.22256 0.00000 -3.23077 0.00000 1.38932
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116 14D-2 0.00000 0.00000 0.00000 -2.25135 0.00000
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117 15D 0 0.05726 0.00000 -1.73556 0.00000 4.53709
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118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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119 15D-1 0.00000 -0.28668 0.00000 0.00000 0.00000
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120 15D+2 0.38843 0.00000 -1.74699 0.00000 3.59952
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121 15D-2 0.00000 0.00000 0.00000 -0.63299 0.00000
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122 16F 0 -0.07436 0.00000 -0.06995 0.00000 0.04431
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123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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124 16F-1 0.00000 -0.01339 0.00000 0.00000 0.00000
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125 16F+2 -0.08770 0.00000 -0.05292 0.00000 0.04269
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126 16F-2 0.00000 0.00000 0.00000 -0.07373 0.00000
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127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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128 16F-3 0.00000 0.04732 0.00000 0.00000 0.00000
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129 17F 0 -0.93254 0.00000 2.21034 0.00000 -1.85470
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130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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131 17F-1 0.00000 -1.17844 0.00000 0.00000 0.00000
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132 17F+2 -0.10687 0.00000 2.52310 0.00000 -1.68659
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133 17F-2 0.00000 0.00000 0.00000 4.69125 0.00000
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134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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135 17F-3 0.00000 -1.96035 0.00000 0.00000 0.00000
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136 18F 0 -1.56925 0.00000 1.27154 0.00000 -2.72975
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137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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138 18F-1 0.00000 0.04968 0.00000 0.00000 0.00000
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139 18F+2 -1.97567 0.00000 1.10304 0.00000 -2.99661
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140 18F-2 0.00000 0.00000 0.00000 0.64243 0.00000
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141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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142 18F-3 0.00000 -0.53637 0.00000 0.00000 0.00000
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143 19G 0 -0.14577 0.00000 -0.05561 0.00000 0.11518
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144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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145 19G-1 0.00000 -0.04576 0.00000 0.00000 0.00000
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146 19G+2 -0.02481 0.00000 0.01541 0.00000 -0.06083
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147 19G-2 0.00000 0.00000 0.00000 -0.11303 0.00000
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148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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149 19G-3 0.00000 -0.01467 0.00000 0.00000 0.00000
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150 19G+4 -0.10819 0.00000 0.03536 0.00000 0.02612
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151 19G-4 0.00000 0.00000 0.00000 -0.03369 0.00000
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152 20G 0 2.18423 0.00000 -1.33867 0.00000 -2.48235
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153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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154 20G-1 0.00000 4.65552 0.00000 0.00000 0.00000
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155 20G+2 2.01425 0.00000 -1.67131 0.00000 -3.30567
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156 20G-2 0.00000 0.00000 0.00000 1.56111 0.00000
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157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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158 20G-3 0.00000 1.18927 0.00000 0.00000 0.00000
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159 20G+4 1.10926 0.00000 -0.18648 0.00000 -1.32754
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160 20G-4 0.00000 0.00000 0.00000 1.54836 0.00000
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161 3 H 1S -0.01167 -0.00746 0.02279 0.00000 -0.00655
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|
162 2S -1.63925 -3.69530 -3.79816 0.00000 0.16024
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163 3S -2.50584 5.73142 -5.08020 0.00000 -3.89250
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164 4S -3.27525 -0.36174 -5.95173 0.00000 -12.87642
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165 5S 0.23103 -0.05482 -0.16108 0.00000 0.02328
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166 6PX 0.00000 0.00000 0.00000 0.12029 0.00000
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167 6PY -0.12900 0.03869 -0.07830 0.00000 0.03437
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168 6PZ -0.01142 -0.14918 0.02342 0.00000 -0.12971
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169 7PX 0.00000 0.00000 0.00000 -1.76621 0.00000
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170 7PY 1.72392 -0.32213 1.49772 0.00000 -0.69232
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171 7PZ -0.03993 2.44173 -0.14822 0.00000 2.30375
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172 8PX 0.00000 0.00000 0.00000 -3.30595 0.00000
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173 8PY 1.08254 -4.32348 -1.21403 0.00000 -3.44438
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174 8PZ -1.66091 1.35340 -1.40070 0.00000 4.56671
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175 9PX 0.00000 0.00000 0.00000 -0.87220 0.00000
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176 9PY 0.14680 -0.35800 -0.88142 0.00000 -0.79676
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177 9PZ 0.87261 -0.00557 1.13444 0.00000 3.87066
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|
178 10D 0 0.00781 -0.01408 0.00303 0.00000 0.05888
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179 10D+1 0.00000 0.00000 0.00000 -0.04683 0.00000
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180 10D-1 0.03597 -0.01496 -0.03712 0.00000 0.01920
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181 10D+2 0.05009 0.04975 0.08300 0.00000 0.03036
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182 10D-2 0.00000 0.00000 0.00000 -0.05950 0.00000
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183 11D 0 0.30632 -0.16692 0.36164 0.00000 -1.86079
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184 11D+1 0.00000 0.00000 0.00000 1.44455 0.00000
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185 11D-1 -1.32992 -0.86925 0.25433 0.00000 -0.60355
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186 11D+2 -0.36829 -1.01842 -0.95118 0.00000 -0.51446
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187 11D-2 0.00000 0.00000 0.00000 1.23292 0.00000
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188 12D 0 0.09527 -0.32008 -0.02626 0.00000 -1.53575
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189 12D+1 0.00000 0.00000 0.00000 0.63731 0.00000
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190 12D-1 -0.50808 0.12931 0.67192 0.00000 -0.77922
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191 12D+2 -0.50401 -0.33766 -1.15501 0.00000 -1.08395
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192 12D-2 0.00000 0.00000 0.00000 0.56383 0.00000
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193 13F 0 -0.02274 -0.01240 -0.02183 0.00000 0.01661
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194 13F+1 0.00000 0.00000 0.00000 -0.03516 0.00000
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195 13F-1 0.02148 0.03187 0.00333 0.00000 0.01527
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196 13F+2 -0.04730 -0.03793 -0.00161 0.00000 0.01789
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197 13F-2 0.00000 0.00000 0.00000 -0.01837 0.00000
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198 13F+3 0.00000 0.00000 0.00000 0.03015 0.00000
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199 13F-3 -0.02228 0.03031 -0.00977 0.00000 -0.00319
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200 14F 0 -0.21962 -0.42683 -0.07144 0.00000 0.24920
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201 14F+1 0.00000 0.00000 0.00000 -0.06146 0.00000
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202 14F-1 0.68388 -0.22354 0.09478 0.00000 0.31002
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|
203 14F+2 -0.30872 0.03255 0.16358 0.00000 -0.01834
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204 14F-2 0.00000 0.00000 0.00000 -0.27336 0.00000
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205 14F+3 0.00000 0.00000 0.00000 0.16289 0.00000
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206 14F-3 0.52361 -0.12559 0.53281 0.00000 -0.00745
|
|
207 4 H 1S -0.01167 0.00746 0.02279 0.00000 -0.00655
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|
208 2S -1.63925 3.69530 -3.79816 0.00000 0.16024
|
|
209 3S -2.50584 -5.73142 -5.08020 0.00000 -3.89250
|
|
210 4S -3.27525 0.36174 -5.95173 0.00000 -12.87642
|
|
211 5S 0.23103 0.05482 -0.16108 0.00000 0.02328
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|
212 6PX 0.00000 0.00000 0.00000 -0.12029 0.00000
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|
213 6PY 0.12900 0.03869 0.07830 0.00000 -0.03437
|
|
214 6PZ -0.01142 0.14918 0.02342 0.00000 -0.12971
|
|
215 7PX 0.00000 0.00000 0.00000 1.76621 0.00000
|
|
216 7PY -1.72392 -0.32213 -1.49772 0.00000 0.69232
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|
217 7PZ -0.03993 -2.44173 -0.14822 0.00000 2.30375
|
|
218 8PX 0.00000 0.00000 0.00000 3.30595 0.00000
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|
219 8PY -1.08254 -4.32348 1.21403 0.00000 3.44438
|
|
220 8PZ -1.66091 -1.35340 -1.40070 0.00000 4.56671
|
|
221 9PX 0.00000 0.00000 0.00000 0.87220 0.00000
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|
222 9PY -0.14680 -0.35800 0.88142 0.00000 0.79676
|
|
223 9PZ 0.87261 0.00557 1.13444 0.00000 3.87066
|
|
224 10D 0 0.00781 0.01408 0.00303 0.00000 0.05888
|
|
225 10D+1 0.00000 0.00000 0.00000 0.04683 0.00000
|
|
226 10D-1 -0.03597 -0.01496 0.03712 0.00000 -0.01920
|
|
227 10D+2 0.05009 -0.04975 0.08300 0.00000 0.03036
|
|
228 10D-2 0.00000 0.00000 0.00000 -0.05950 0.00000
|
|
229 11D 0 0.30632 0.16692 0.36164 0.00000 -1.86079
|
|
230 11D+1 0.00000 0.00000 0.00000 -1.44455 0.00000
|
|
231 11D-1 1.32992 -0.86925 -0.25433 0.00000 0.60355
|
|
232 11D+2 -0.36829 1.01842 -0.95118 0.00000 -0.51446
|
|
233 11D-2 0.00000 0.00000 0.00000 1.23292 0.00000
|
|
234 12D 0 0.09527 0.32008 -0.02626 0.00000 -1.53575
|
|
235 12D+1 0.00000 0.00000 0.00000 -0.63731 0.00000
|
|
236 12D-1 0.50808 0.12931 -0.67192 0.00000 0.77922
|
|
237 12D+2 -0.50401 0.33766 -1.15501 0.00000 -1.08395
|
|
238 12D-2 0.00000 0.00000 0.00000 0.56383 0.00000
|
|
239 13F 0 -0.02274 0.01240 -0.02183 0.00000 0.01661
|
|
240 13F+1 0.00000 0.00000 0.00000 0.03516 0.00000
|
|
241 13F-1 -0.02148 0.03187 -0.00333 0.00000 -0.01527
|
|
242 13F+2 -0.04730 0.03793 -0.00161 0.00000 0.01789
|
|
243 13F-2 0.00000 0.00000 0.00000 -0.01837 0.00000
|
|
244 13F+3 0.00000 0.00000 0.00000 -0.03015 0.00000
|
|
245 13F-3 0.02228 0.03031 0.00977 0.00000 0.00319
|
|
246 14F 0 -0.21962 0.42683 -0.07144 0.00000 0.24920
|
|
247 14F+1 0.00000 0.00000 0.00000 0.06146 0.00000
|
|
248 14F-1 -0.68388 -0.22354 -0.09478 0.00000 -0.31002
|
|
249 14F+2 -0.30872 -0.03255 0.16358 0.00000 -0.01834
|
|
250 14F-2 0.00000 0.00000 0.00000 -0.27336 0.00000
|
|
251 14F+3 0.00000 0.00000 0.00000 -0.16289 0.00000
|
|
252 14F-3 -0.52361 -0.12559 -0.53281 0.00000 0.00745
|
|
253 5 H 1S 0.01167 -0.00746 0.02279 0.00000 0.00655
|
|
254 2S 1.63925 -3.69530 -3.79816 0.00000 -0.16024
|
|
255 3S 2.50584 5.73142 -5.08020 0.00000 3.89250
|
|
256 4S 3.27525 -0.36174 -5.95173 0.00000 12.87642
|
|
257 5S -0.23103 -0.05482 -0.16108 0.00000 -0.02328
|
|
258 6PX 0.00000 0.00000 0.00000 -0.12029 0.00000
|
|
259 6PY 0.12900 0.03869 -0.07830 0.00000 -0.03437
|
|
260 6PZ -0.01142 0.14918 -0.02342 0.00000 -0.12971
|
|
261 7PX 0.00000 0.00000 0.00000 1.76621 0.00000
|
|
262 7PY -1.72392 -0.32213 1.49772 0.00000 0.69232
|
|
263 7PZ -0.03993 -2.44173 0.14822 0.00000 2.30375
|
|
264 8PX 0.00000 0.00000 0.00000 3.30595 0.00000
|
|
265 8PY -1.08254 -4.32348 -1.21403 0.00000 3.44438
|
|
266 8PZ -1.66091 -1.35340 1.40070 0.00000 4.56671
|
|
267 9PX 0.00000 0.00000 0.00000 0.87220 0.00000
|
|
268 9PY -0.14680 -0.35800 -0.88142 0.00000 0.79676
|
|
269 9PZ 0.87261 0.00557 -1.13444 0.00000 3.87066
|
|
270 10D 0 -0.00781 -0.01408 0.00303 0.00000 -0.05888
|
|
271 10D+1 0.00000 0.00000 0.00000 -0.04683 0.00000
|
|
272 10D-1 0.03597 0.01496 0.03712 0.00000 0.01920
|
|
273 10D+2 -0.05009 0.04975 0.08300 0.00000 -0.03036
|
|
274 10D-2 0.00000 0.00000 0.00000 0.05950 0.00000
|
|
275 11D 0 -0.30632 -0.16692 0.36164 0.00000 1.86079
|
|
276 11D+1 0.00000 0.00000 0.00000 1.44455 0.00000
|
|
277 11D-1 -1.32992 0.86925 -0.25433 0.00000 -0.60355
|
|
278 11D+2 0.36829 -1.01842 -0.95118 0.00000 0.51446
|
|
279 11D-2 0.00000 0.00000 0.00000 -1.23292 0.00000
|
|
280 12D 0 -0.09527 -0.32008 -0.02626 0.00000 1.53575
|
|
281 12D+1 0.00000 0.00000 0.00000 0.63731 0.00000
|
|
282 12D-1 -0.50808 -0.12931 -0.67192 0.00000 -0.77922
|
|
283 12D+2 0.50401 -0.33766 -1.15501 0.00000 1.08395
|
|
284 12D-2 0.00000 0.00000 0.00000 -0.56383 0.00000
|
|
285 13F 0 -0.02274 0.01240 0.02183 0.00000 0.01661
|
|
286 13F+1 0.00000 0.00000 0.00000 0.03516 0.00000
|
|
287 13F-1 -0.02148 0.03187 0.00333 0.00000 -0.01527
|
|
288 13F+2 -0.04730 0.03793 0.00161 0.00000 0.01789
|
|
289 13F-2 0.00000 0.00000 0.00000 -0.01837 0.00000
|
|
290 13F+3 0.00000 0.00000 0.00000 -0.03015 0.00000
|
|
291 13F-3 0.02228 0.03031 -0.00977 0.00000 0.00319
|
|
292 14F 0 -0.21962 0.42683 0.07144 0.00000 0.24920
|
|
293 14F+1 0.00000 0.00000 0.00000 0.06146 0.00000
|
|
294 14F-1 -0.68388 -0.22354 0.09478 0.00000 -0.31002
|
|
295 14F+2 -0.30872 -0.03255 -0.16358 0.00000 -0.01834
|
|
296 14F-2 0.00000 0.00000 0.00000 -0.27336 0.00000
|
|
297 14F+3 0.00000 0.00000 0.00000 -0.16289 0.00000
|
|
298 14F-3 -0.52361 -0.12559 0.53281 0.00000 0.00745
|
|
299 6 H 1S 0.01167 0.00746 0.02279 0.00000 0.00655
|
|
300 2S 1.63925 3.69530 -3.79816 0.00000 -0.16024
|
|
301 3S 2.50584 -5.73142 -5.08020 0.00000 3.89250
|
|
302 4S 3.27525 0.36174 -5.95173 0.00000 12.87642
|
|
303 5S -0.23103 0.05482 -0.16108 0.00000 -0.02328
|
|
304 6PX 0.00000 0.00000 0.00000 0.12029 0.00000
|
|
305 6PY -0.12900 0.03869 0.07830 0.00000 0.03437
|
|
306 6PZ -0.01142 -0.14918 -0.02342 0.00000 -0.12971
|
|
307 7PX 0.00000 0.00000 0.00000 -1.76621 0.00000
|
|
308 7PY 1.72392 -0.32213 -1.49772 0.00000 -0.69232
|
|
309 7PZ -0.03993 2.44173 0.14822 0.00000 2.30375
|
|
310 8PX 0.00000 0.00000 0.00000 -3.30595 0.00000
|
|
311 8PY 1.08254 -4.32348 1.21403 0.00000 -3.44438
|
|
312 8PZ -1.66091 1.35340 1.40070 0.00000 4.56671
|
|
313 9PX 0.00000 0.00000 0.00000 -0.87220 0.00000
|
|
314 9PY 0.14680 -0.35800 0.88142 0.00000 -0.79676
|
|
315 9PZ 0.87261 -0.00557 -1.13444 0.00000 3.87066
|
|
316 10D 0 -0.00781 0.01408 0.00303 0.00000 -0.05888
|
|
317 10D+1 0.00000 0.00000 0.00000 0.04683 0.00000
|
|
318 10D-1 -0.03597 0.01496 -0.03712 0.00000 -0.01920
|
|
319 10D+2 -0.05009 -0.04975 0.08300 0.00000 -0.03036
|
|
320 10D-2 0.00000 0.00000 0.00000 0.05950 0.00000
|
|
321 11D 0 -0.30632 0.16692 0.36164 0.00000 1.86079
|
|
322 11D+1 0.00000 0.00000 0.00000 -1.44455 0.00000
|
|
323 11D-1 1.32992 0.86925 0.25433 0.00000 0.60355
|
|
324 11D+2 0.36829 1.01842 -0.95118 0.00000 0.51446
|
|
325 11D-2 0.00000 0.00000 0.00000 -1.23292 0.00000
|
|
326 12D 0 -0.09527 0.32008 -0.02626 0.00000 1.53575
|
|
327 12D+1 0.00000 0.00000 0.00000 -0.63731 0.00000
|
|
328 12D-1 0.50808 -0.12931 0.67192 0.00000 0.77922
|
|
329 12D+2 0.50401 0.33766 -1.15501 0.00000 1.08395
|
|
330 12D-2 0.00000 0.00000 0.00000 -0.56383 0.00000
|
|
331 13F 0 -0.02274 -0.01240 0.02183 0.00000 0.01661
|
|
332 13F+1 0.00000 0.00000 0.00000 -0.03516 0.00000
|
|
333 13F-1 0.02148 0.03187 -0.00333 0.00000 0.01527
|
|
334 13F+2 -0.04730 -0.03793 0.00161 0.00000 0.01789
|
|
335 13F-2 0.00000 0.00000 0.00000 -0.01837 0.00000
|
|
336 13F+3 0.00000 0.00000 0.00000 0.03015 0.00000
|
|
337 13F-3 -0.02228 0.03031 0.00977 0.00000 -0.00319
|
|
338 14F 0 -0.21962 -0.42683 0.07144 0.00000 0.24920
|
|
339 14F+1 0.00000 0.00000 0.00000 -0.06146 0.00000
|
|
340 14F-1 0.68388 -0.22354 -0.09478 0.00000 0.31002
|
|
341 14F+2 -0.30872 0.03255 -0.16358 0.00000 -0.01834
|
|
342 14F-2 0.00000 0.00000 0.00000 -0.27336 0.00000
|
|
343 14F+3 0.00000 0.00000 0.00000 0.16289 0.00000
|
|
344 14F-3 0.52361 -0.12559 -0.53281 0.00000 -0.00745
|
|
226 227 228 229 230
|
|
(B3G)--V (B2U)--V (B1U)--V (AG)--V (B3G)--V
|
|
Eigenvalues -- 5.03308 5.08764 5.16870 5.20705 5.42173
|
|
1 1 C 1S 0.00000 0.00000 0.00077 0.01249 0.00000
|
|
2 2S 0.00000 0.00000 -0.14477 -0.13202 0.00000
|
|
3 3S 0.00000 0.00000 -4.33863 -3.60535 0.00000
|
|
4 4S 0.00000 0.00000 15.27982 8.33452 0.00000
|
|
5 5S 0.00000 0.00000 12.87585 9.10742 0.00000
|
|
6 6S 0.00000 0.00000 9.12602 0.28372 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY -0.00866 -0.07576 0.00000 0.00000 -0.08621
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272 10D-1 -0.03600 0.03643 -0.06517 -0.00785 -0.01975
|
|
273 10D+2 0.03251 -0.00278 -0.06469 0.01825 -0.00788
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274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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275 11D 0 -0.58379 1.71701 -0.25990 -1.26834 -1.60034
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|
276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
277 11D-1 0.58377 -0.16275 0.37711 0.67606 1.61136
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|
278 11D+2 -2.08306 1.12312 0.35449 -0.05613 0.36006
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279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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280 12D 0 -0.01959 0.64679 -0.12261 -0.55716 -0.29725
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|
281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
282 12D-1 -0.00391 -0.22450 0.38340 0.78184 0.66125
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|
283 12D+2 -0.92945 0.40606 0.87605 -0.62286 0.63049
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|
284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
285 13F 0 -0.03386 0.05326 0.02529 -0.03393 0.01244
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286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
287 13F-1 0.01720 -0.02936 0.01435 -0.00252 0.13821
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|
288 13F+2 -0.03652 -0.00773 -0.02255 0.06003 0.06983
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|
289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
291 13F-3 0.09101 -0.10213 0.02960 -0.03124 0.00215
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|
292 14F 0 0.70471 0.20014 0.00854 0.14831 -0.26755
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|
293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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294 14F-1 -0.04257 -0.45474 0.31498 -0.11891 0.19439
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|
295 14F+2 -0.01759 0.22215 0.15940 -0.18793 0.14941
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296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
298 14F-3 0.01176 -0.13324 -0.16264 -0.12348 -0.05495
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|
299 6 H 1S -0.04468 0.02820 0.02316 -0.00323 -0.00860
|
|
300 2S 2.84624 1.34728 4.27470 2.22751 -3.85718
|
|
301 3S -11.49562 1.85923 9.16243 -6.54562 11.23193
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|
302 4S 28.11140 3.30574 10.93457 -2.87792 -19.59652
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303 5S -0.77662 -0.13633 0.04853 -0.03469 -0.24205
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304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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305 6PY 0.17141 -0.15729 -0.08582 -0.01485 -0.03041
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306 6PZ -0.08408 0.04435 -0.10196 0.15100 -0.10128
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307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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308 7PY -2.15804 1.98439 1.37348 0.89721 -0.26051
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309 7PZ 1.78809 -0.62325 1.76896 -2.33284 1.77584
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310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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311 8PY -8.20810 1.98383 -1.06653 1.28305 3.52269
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312 8PZ 1.94431 -2.16909 0.00884 -5.74454 5.29410
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313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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314 9PY 3.29137 0.96840 0.09938 0.65066 -2.66415
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|
315 9PZ 2.24138 -0.76450 0.77306 -1.69694 -1.37354
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316 10D 0 0.00225 0.06679 0.02628 0.05499 -0.02256
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317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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318 10D-1 -0.03600 0.03643 0.06517 0.00785 -0.01975
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319 10D+2 -0.03251 0.00278 -0.06469 0.01825 0.00788
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320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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321 11D 0 0.58379 -1.71701 -0.25990 -1.26834 1.60034
|
|
322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
323 11D-1 0.58377 -0.16275 -0.37711 -0.67606 1.61136
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|
324 11D+2 2.08306 -1.12312 0.35449 -0.05613 -0.36006
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325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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326 12D 0 0.01959 -0.64679 -0.12261 -0.55716 0.29725
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327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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328 12D-1 -0.00391 -0.22450 -0.38340 -0.78184 0.66125
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|
329 12D+2 0.92945 -0.40606 0.87605 -0.62286 -0.63049
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330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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331 13F 0 0.03386 -0.05326 0.02529 -0.03393 -0.01244
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332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
333 13F-1 0.01720 -0.02936 -0.01435 0.00252 0.13821
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334 13F+2 0.03652 0.00773 -0.02255 0.06003 -0.06983
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335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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337 13F-3 0.09101 -0.10213 -0.02960 0.03124 0.00215
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|
338 14F 0 -0.70471 -0.20014 0.00854 0.14831 0.26755
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|
339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
340 14F-1 -0.04257 -0.45474 -0.31498 0.11891 0.19439
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|
341 14F+2 0.01759 -0.22215 0.15940 -0.18793 -0.14941
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|
342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
344 14F-3 0.01176 -0.13324 0.16264 0.12348 -0.05495
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|
231 232 233 234 235
|
|
(B3U)--V (B1G)--V (AG)--V (B2U)--V (B3U)--V
|
|
Eigenvalues -- 5.82474 5.85557 5.89586 5.96707 5.98429
|
|
1 1 C 1S 0.00000 0.00000 0.00109 0.00000 0.00000
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2 2S 0.00000 0.00000 -0.09718 0.00000 0.00000
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3 3S 0.00000 0.00000 -1.00434 0.00000 0.00000
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4 4S 0.00000 0.00000 -3.07693 0.00000 0.00000
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5 5S 0.00000 0.00000 12.21738 0.00000 0.00000
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6 6S 0.00000 0.00000 0.89418 0.00000 0.00000
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7 7PX 0.25944 0.00000 0.00000 0.00000 0.35353
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8 7PY 0.00000 0.00000 0.00000 0.15123 0.00000
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9 7PZ 0.00000 0.00000 -0.06056 0.00000 0.00000
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10 8PX -0.54308 0.00000 0.00000 0.00000 -0.59611
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11 8PY 0.00000 0.00000 0.00000 -0.92273 0.00000
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12 8PZ 0.00000 0.00000 0.08283 0.00000 0.00000
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13 9PX 2.20417 0.00000 0.00000 0.00000 4.04387
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14 9PY 0.00000 0.00000 0.00000 0.46055 0.00000
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15 9PZ 0.00000 0.00000 1.11789 0.00000 0.00000
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16 10PX 0.07104 0.00000 0.00000 0.00000 1.10808
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17 10PY 0.00000 0.00000 0.00000 -4.76206 0.00000
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18 10PZ 0.00000 0.00000 1.55028 0.00000 0.00000
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19 11PX -0.00621 0.00000 0.00000 0.00000 0.08345
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20 11PY 0.00000 0.00000 0.00000 0.04256 0.00000
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21 11PZ 0.00000 0.00000 0.11428 0.00000 0.00000
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22 12D 0 0.00000 0.00000 0.15502 0.00000 0.00000
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23 12D+1 0.05163 0.00000 0.00000 0.00000 -0.40240
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24 12D-1 0.00000 0.00000 0.00000 0.17393 0.00000
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25 12D+2 0.00000 0.00000 -0.12781 0.00000 0.00000
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26 12D-2 0.00000 0.02560 0.00000 0.00000 0.00000
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27 13D 0 0.00000 0.00000 -0.22142 0.00000 0.00000
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|
28 13D+1 0.68460 0.00000 0.00000 0.00000 0.70694
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|
29 13D-1 0.00000 0.00000 0.00000 0.69128 0.00000
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|
30 13D+2 0.00000 0.00000 -0.09372 0.00000 0.00000
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31 13D-2 0.00000 0.44907 0.00000 0.00000 0.00000
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32 14D 0 0.00000 0.00000 0.64423 0.00000 0.00000
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33 14D+1 0.06783 0.00000 0.00000 0.00000 1.67552
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|
34 14D-1 0.00000 0.00000 0.00000 -3.49032 0.00000
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|
35 14D+2 0.00000 0.00000 -2.01395 0.00000 0.00000
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36 14D-2 0.00000 0.01418 0.00000 0.00000 0.00000
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37 15D 0 0.00000 0.00000 -0.73369 0.00000 0.00000
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|
38 15D+1 -0.16674 0.00000 0.00000 0.00000 0.19905
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|
39 15D-1 0.00000 0.00000 0.00000 0.36368 0.00000
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40 15D+2 0.00000 0.00000 -0.66420 0.00000 0.00000
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41 15D-2 0.00000 -0.22396 0.00000 0.00000 0.00000
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42 16F 0 0.00000 0.00000 0.02308 0.00000 0.00000
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|
43 16F+1 0.01147 0.00000 0.00000 0.00000 0.36778
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|
44 16F-1 0.00000 0.00000 0.00000 -0.05106 0.00000
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45 16F+2 0.00000 0.00000 0.23890 0.00000 0.00000
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|
46 16F-2 0.00000 -0.31648 0.00000 0.00000 0.00000
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|
47 16F+3 0.22060 0.00000 0.00000 0.00000 0.04522
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|
48 16F-3 0.00000 0.00000 0.00000 0.09301 0.00000
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|
49 17F 0 0.00000 0.00000 -0.62656 0.00000 0.00000
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|
50 17F+1 0.15148 0.00000 0.00000 0.00000 -0.23109
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|
51 17F-1 0.00000 0.00000 0.00000 -0.21104 0.00000
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52 17F+2 0.00000 0.00000 -0.76507 0.00000 0.00000
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|
53 17F-2 0.00000 0.54763 0.00000 0.00000 0.00000
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54 17F+3 -1.19532 0.00000 0.00000 0.00000 -1.04188
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|
55 17F-3 0.00000 0.00000 0.00000 -0.49232 0.00000
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56 18F 0 0.00000 0.00000 -1.43403 0.00000 0.00000
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57 18F+1 0.00603 0.00000 0.00000 0.00000 -0.21990
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58 18F-1 0.00000 0.00000 0.00000 -2.51938 0.00000
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59 18F+2 0.00000 0.00000 -1.06398 0.00000 0.00000
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60 18F-2 0.00000 0.14762 0.00000 0.00000 0.00000
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61 18F+3 0.04199 0.00000 0.00000 0.00000 -0.37521
|
|
62 18F-3 0.00000 0.00000 0.00000 -0.05013 0.00000
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63 19G 0 0.00000 0.00000 0.27313 0.00000 0.00000
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|
64 19G+1 0.09614 0.00000 0.00000 0.00000 -0.51751
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65 19G-1 0.00000 0.00000 0.00000 0.23483 0.00000
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|
66 19G+2 0.00000 0.00000 -0.52770 0.00000 0.00000
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|
67 19G-2 0.00000 0.63438 0.00000 0.00000 0.00000
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|
68 19G+3 -0.88398 0.00000 0.00000 0.00000 -0.04182
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|
69 19G-3 0.00000 0.00000 0.00000 -0.77658 0.00000
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70 19G+4 0.00000 0.00000 0.51570 0.00000 0.00000
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|
71 19G-4 0.00000 -0.49321 0.00000 0.00000 0.00000
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|
72 20G 0 0.00000 0.00000 -0.38375 0.00000 0.00000
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|
73 20G+1 -0.46737 0.00000 0.00000 0.00000 0.35405
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|
74 20G-1 0.00000 0.00000 0.00000 -1.44411 0.00000
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75 20G+2 0.00000 0.00000 0.17969 0.00000 0.00000
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|
76 20G-2 0.00000 -0.50484 0.00000 0.00000 0.00000
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77 20G+3 0.06932 0.00000 0.00000 0.00000 -0.49997
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|
78 20G-3 0.00000 0.00000 0.00000 0.36395 0.00000
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|
79 20G+4 0.00000 0.00000 -0.21959 0.00000 0.00000
|
|
80 20G-4 0.00000 0.25571 0.00000 0.00000 0.00000
|
|
81 2 C 1S 0.00000 0.00000 0.00109 0.00000 0.00000
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|
82 2S 0.00000 0.00000 -0.09718 0.00000 0.00000
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|
83 3S 0.00000 0.00000 -1.00434 0.00000 0.00000
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|
84 4S 0.00000 0.00000 -3.07693 0.00000 0.00000
|
|
85 5S 0.00000 0.00000 12.21738 0.00000 0.00000
|
|
86 6S 0.00000 0.00000 0.89418 0.00000 0.00000
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|
87 7PX 0.25944 0.00000 0.00000 0.00000 0.35353
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|
88 7PY 0.00000 0.00000 0.00000 0.15123 0.00000
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|
89 7PZ 0.00000 0.00000 0.06056 0.00000 0.00000
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|
90 8PX -0.54308 0.00000 0.00000 0.00000 -0.59611
|
|
91 8PY 0.00000 0.00000 0.00000 -0.92273 0.00000
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|
92 8PZ 0.00000 0.00000 -0.08283 0.00000 0.00000
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|
93 9PX 2.20417 0.00000 0.00000 0.00000 4.04387
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|
94 9PY 0.00000 0.00000 0.00000 0.46055 0.00000
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|
95 9PZ 0.00000 0.00000 -1.11789 0.00000 0.00000
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|
96 10PX 0.07104 0.00000 0.00000 0.00000 1.10808
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|
97 10PY 0.00000 0.00000 0.00000 -4.76206 0.00000
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|
98 10PZ 0.00000 0.00000 -1.55028 0.00000 0.00000
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|
99 11PX -0.00621 0.00000 0.00000 0.00000 0.08345
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|
100 11PY 0.00000 0.00000 0.00000 0.04256 0.00000
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|
101 11PZ 0.00000 0.00000 -0.11428 0.00000 0.00000
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102 12D 0 0.00000 0.00000 0.15502 0.00000 0.00000
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103 12D+1 -0.05163 0.00000 0.00000 0.00000 0.40240
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104 12D-1 0.00000 0.00000 0.00000 -0.17393 0.00000
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105 12D+2 0.00000 0.00000 -0.12781 0.00000 0.00000
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106 12D-2 0.00000 0.02560 0.00000 0.00000 0.00000
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107 13D 0 0.00000 0.00000 -0.22142 0.00000 0.00000
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108 13D+1 -0.68460 0.00000 0.00000 0.00000 -0.70694
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|
109 13D-1 0.00000 0.00000 0.00000 -0.69128 0.00000
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|
110 13D+2 0.00000 0.00000 -0.09372 0.00000 0.00000
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111 13D-2 0.00000 0.44907 0.00000 0.00000 0.00000
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112 14D 0 0.00000 0.00000 0.64423 0.00000 0.00000
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|
113 14D+1 -0.06783 0.00000 0.00000 0.00000 -1.67552
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|
114 14D-1 0.00000 0.00000 0.00000 3.49032 0.00000
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|
115 14D+2 0.00000 0.00000 -2.01395 0.00000 0.00000
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|
116 14D-2 0.00000 0.01418 0.00000 0.00000 0.00000
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|
117 15D 0 0.00000 0.00000 -0.73369 0.00000 0.00000
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|
118 15D+1 0.16674 0.00000 0.00000 0.00000 -0.19905
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|
119 15D-1 0.00000 0.00000 0.00000 -0.36368 0.00000
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|
120 15D+2 0.00000 0.00000 -0.66420 0.00000 0.00000
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|
121 15D-2 0.00000 -0.22396 0.00000 0.00000 0.00000
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|
122 16F 0 0.00000 0.00000 -0.02308 0.00000 0.00000
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|
123 16F+1 0.01147 0.00000 0.00000 0.00000 0.36778
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|
124 16F-1 0.00000 0.00000 0.00000 -0.05106 0.00000
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|
125 16F+2 0.00000 0.00000 -0.23890 0.00000 0.00000
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|
126 16F-2 0.00000 0.31648 0.00000 0.00000 0.00000
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|
127 16F+3 0.22060 0.00000 0.00000 0.00000 0.04522
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|
128 16F-3 0.00000 0.00000 0.00000 0.09301 0.00000
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|
129 17F 0 0.00000 0.00000 0.62656 0.00000 0.00000
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|
130 17F+1 0.15148 0.00000 0.00000 0.00000 -0.23109
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|
131 17F-1 0.00000 0.00000 0.00000 -0.21104 0.00000
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|
132 17F+2 0.00000 0.00000 0.76507 0.00000 0.00000
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|
133 17F-2 0.00000 -0.54763 0.00000 0.00000 0.00000
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134 17F+3 -1.19532 0.00000 0.00000 0.00000 -1.04188
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|
135 17F-3 0.00000 0.00000 0.00000 -0.49232 0.00000
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|
136 18F 0 0.00000 0.00000 1.43403 0.00000 0.00000
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137 18F+1 0.00603 0.00000 0.00000 0.00000 -0.21990
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|
138 18F-1 0.00000 0.00000 0.00000 -2.51938 0.00000
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139 18F+2 0.00000 0.00000 1.06398 0.00000 0.00000
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140 18F-2 0.00000 -0.14762 0.00000 0.00000 0.00000
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141 18F+3 0.04199 0.00000 0.00000 0.00000 -0.37521
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|
142 18F-3 0.00000 0.00000 0.00000 -0.05013 0.00000
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143 19G 0 0.00000 0.00000 0.27313 0.00000 0.00000
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|
144 19G+1 -0.09614 0.00000 0.00000 0.00000 0.51751
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145 19G-1 0.00000 0.00000 0.00000 -0.23483 0.00000
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146 19G+2 0.00000 0.00000 -0.52770 0.00000 0.00000
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147 19G-2 0.00000 0.63438 0.00000 0.00000 0.00000
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148 19G+3 0.88398 0.00000 0.00000 0.00000 0.04182
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149 19G-3 0.00000 0.00000 0.00000 0.77658 0.00000
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150 19G+4 0.00000 0.00000 0.51570 0.00000 0.00000
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151 19G-4 0.00000 -0.49321 0.00000 0.00000 0.00000
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152 20G 0 0.00000 0.00000 -0.38375 0.00000 0.00000
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|
153 20G+1 0.46737 0.00000 0.00000 0.00000 -0.35405
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|
154 20G-1 0.00000 0.00000 0.00000 1.44411 0.00000
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155 20G+2 0.00000 0.00000 0.17969 0.00000 0.00000
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156 20G-2 0.00000 -0.50484 0.00000 0.00000 0.00000
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157 20G+3 -0.06932 0.00000 0.00000 0.00000 0.49997
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158 20G-3 0.00000 0.00000 0.00000 -0.36395 0.00000
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159 20G+4 0.00000 0.00000 -0.21959 0.00000 0.00000
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|
160 20G-4 0.00000 0.25571 0.00000 0.00000 0.00000
|
|
161 3 H 1S 0.00000 0.00000 0.06413 0.10621 0.00000
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|
162 2S 0.00000 0.00000 -1.05583 -0.95601 0.00000
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|
163 3S 0.00000 0.00000 -3.34970 4.07928 0.00000
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164 4S 0.00000 0.00000 -3.33588 5.26305 0.00000
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|
165 5S 0.00000 0.00000 -0.08325 0.00804 0.00000
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|
166 6PX 0.07816 0.06496 0.00000 0.00000 0.02013
|
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167 6PY 0.00000 0.00000 0.01616 0.00096 0.00000
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168 6PZ 0.00000 0.00000 0.01677 0.01665 0.00000
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169 7PX -0.76121 -0.33455 0.00000 0.00000 -0.50410
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170 7PY 0.00000 0.00000 0.30137 0.07976 0.00000
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171 7PZ 0.00000 0.00000 0.13396 0.40778 0.00000
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172 8PX -0.84294 0.01794 0.00000 0.00000 -2.00037
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173 8PY 0.00000 0.00000 -0.40785 -2.03488 0.00000
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174 8PZ 0.00000 0.00000 -0.24828 2.01563 0.00000
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175 9PX -0.03098 0.27769 0.00000 0.00000 -0.51912
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176 9PY 0.00000 0.00000 -0.06242 -1.11271 0.00000
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177 9PZ 0.00000 0.00000 0.68636 -0.80678 0.00000
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178 10D 0 0.00000 0.00000 0.03356 0.00398 0.00000
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179 10D+1 0.04747 0.01196 0.00000 0.00000 0.00266
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180 10D-1 0.00000 0.00000 -0.05205 -0.03897 0.00000
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181 10D+2 0.00000 0.00000 -0.00121 -0.00195 0.00000
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182 10D-2 0.00775 0.01907 0.00000 0.00000 0.02966
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183 11D 0 0.00000 0.00000 0.10103 -0.12038 0.00000
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184 11D+1 0.48863 0.08382 0.00000 0.00000 0.34795
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185 11D-1 0.00000 0.00000 0.09718 -0.23692 0.00000
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186 11D+2 0.00000 0.00000 -0.18821 -0.27130 0.00000
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187 11D-2 0.48588 0.18575 0.00000 0.00000 0.54576
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188 12D 0 0.00000 0.00000 0.22620 0.07363 0.00000
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189 12D+1 0.26367 -0.18953 0.00000 0.00000 0.28009
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190 12D-1 0.00000 0.00000 -0.04978 -0.15421 0.00000
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191 12D+2 0.00000 0.00000 -0.49539 -0.09658 0.00000
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192 12D-2 0.15263 -0.06124 0.00000 0.00000 0.46830
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193 13F 0 0.00000 0.00000 -0.01352 0.03184 0.00000
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194 13F+1 -0.09948 0.03099 0.00000 0.00000 -0.12526
|
|
195 13F-1 0.00000 0.00000 0.00171 -0.03663 0.00000
|
|
196 13F+2 0.00000 0.00000 0.03308 0.05269 0.00000
|
|
197 13F-2 -0.17378 -0.15927 0.00000 0.00000 -0.07063
|
|
198 13F+3 0.16726 0.11869 0.00000 0.00000 0.09321
|
|
199 13F-3 0.00000 0.00000 0.04181 0.09175 0.00000
|
|
200 14F 0 0.00000 0.00000 -0.06519 -0.07698 0.00000
|
|
201 14F+1 -0.03949 0.19179 0.00000 0.00000 0.05646
|
|
202 14F-1 0.00000 0.00000 0.01801 -0.19405 0.00000
|
|
203 14F+2 0.00000 0.00000 -0.03407 0.01742 0.00000
|
|
204 14F-2 -0.09704 0.07904 0.00000 0.00000 0.00098
|
|
205 14F+3 -0.10435 -0.06819 0.00000 0.00000 0.01309
|
|
206 14F-3 0.00000 0.00000 0.05693 -0.10338 0.00000
|
|
207 4 H 1S 0.00000 0.00000 0.06413 -0.10621 0.00000
|
|
208 2S 0.00000 0.00000 -1.05583 0.95601 0.00000
|
|
209 3S 0.00000 0.00000 -3.34970 -4.07928 0.00000
|
|
210 4S 0.00000 0.00000 -3.33588 -5.26305 0.00000
|
|
211 5S 0.00000 0.00000 -0.08325 -0.00804 0.00000
|
|
212 6PX 0.07816 -0.06496 0.00000 0.00000 0.02013
|
|
213 6PY 0.00000 0.00000 -0.01616 0.00096 0.00000
|
|
214 6PZ 0.00000 0.00000 0.01677 -0.01665 0.00000
|
|
215 7PX -0.76121 0.33455 0.00000 0.00000 -0.50410
|
|
216 7PY 0.00000 0.00000 -0.30137 0.07976 0.00000
|
|
217 7PZ 0.00000 0.00000 0.13396 -0.40778 0.00000
|
|
218 8PX -0.84294 -0.01794 0.00000 0.00000 -2.00037
|
|
219 8PY 0.00000 0.00000 0.40785 -2.03488 0.00000
|
|
220 8PZ 0.00000 0.00000 -0.24828 -2.01563 0.00000
|
|
221 9PX -0.03098 -0.27769 0.00000 0.00000 -0.51912
|
|
222 9PY 0.00000 0.00000 0.06242 -1.11271 0.00000
|
|
223 9PZ 0.00000 0.00000 0.68636 0.80678 0.00000
|
|
224 10D 0 0.00000 0.00000 0.03356 -0.00398 0.00000
|
|
225 10D+1 0.04747 -0.01196 0.00000 0.00000 0.00266
|
|
226 10D-1 0.00000 0.00000 0.05205 -0.03897 0.00000
|
|
227 10D+2 0.00000 0.00000 -0.00121 0.00195 0.00000
|
|
228 10D-2 -0.00775 0.01907 0.00000 0.00000 -0.02966
|
|
229 11D 0 0.00000 0.00000 0.10103 0.12038 0.00000
|
|
230 11D+1 0.48863 -0.08382 0.00000 0.00000 0.34795
|
|
231 11D-1 0.00000 0.00000 -0.09718 -0.23692 0.00000
|
|
232 11D+2 0.00000 0.00000 -0.18821 0.27130 0.00000
|
|
233 11D-2 -0.48588 0.18575 0.00000 0.00000 -0.54576
|
|
234 12D 0 0.00000 0.00000 0.22620 -0.07363 0.00000
|
|
235 12D+1 0.26367 0.18953 0.00000 0.00000 0.28009
|
|
236 12D-1 0.00000 0.00000 0.04978 -0.15421 0.00000
|
|
237 12D+2 0.00000 0.00000 -0.49539 0.09658 0.00000
|
|
238 12D-2 -0.15263 -0.06124 0.00000 0.00000 -0.46830
|
|
239 13F 0 0.00000 0.00000 -0.01352 -0.03184 0.00000
|
|
240 13F+1 -0.09948 -0.03099 0.00000 0.00000 -0.12526
|
|
241 13F-1 0.00000 0.00000 -0.00171 -0.03663 0.00000
|
|
242 13F+2 0.00000 0.00000 0.03308 -0.05269 0.00000
|
|
243 13F-2 0.17378 -0.15927 0.00000 0.00000 0.07063
|
|
244 13F+3 0.16726 -0.11869 0.00000 0.00000 0.09321
|
|
245 13F-3 0.00000 0.00000 -0.04181 0.09175 0.00000
|
|
246 14F 0 0.00000 0.00000 -0.06519 0.07698 0.00000
|
|
247 14F+1 -0.03949 -0.19179 0.00000 0.00000 0.05646
|
|
248 14F-1 0.00000 0.00000 -0.01801 -0.19405 0.00000
|
|
249 14F+2 0.00000 0.00000 -0.03407 -0.01742 0.00000
|
|
250 14F-2 0.09704 0.07904 0.00000 0.00000 -0.00098
|
|
251 14F+3 -0.10435 0.06819 0.00000 0.00000 0.01309
|
|
252 14F-3 0.00000 0.00000 -0.05693 -0.10338 0.00000
|
|
253 5 H 1S 0.00000 0.00000 0.06413 0.10621 0.00000
|
|
254 2S 0.00000 0.00000 -1.05583 -0.95601 0.00000
|
|
255 3S 0.00000 0.00000 -3.34970 4.07928 0.00000
|
|
256 4S 0.00000 0.00000 -3.33588 5.26305 0.00000
|
|
257 5S 0.00000 0.00000 -0.08325 0.00804 0.00000
|
|
258 6PX 0.07816 0.06496 0.00000 0.00000 0.02013
|
|
259 6PY 0.00000 0.00000 0.01616 0.00096 0.00000
|
|
260 6PZ 0.00000 0.00000 -0.01677 -0.01665 0.00000
|
|
261 7PX -0.76121 -0.33455 0.00000 0.00000 -0.50410
|
|
262 7PY 0.00000 0.00000 0.30137 0.07976 0.00000
|
|
263 7PZ 0.00000 0.00000 -0.13396 -0.40778 0.00000
|
|
264 8PX -0.84294 0.01794 0.00000 0.00000 -2.00037
|
|
265 8PY 0.00000 0.00000 -0.40785 -2.03488 0.00000
|
|
266 8PZ 0.00000 0.00000 0.24828 -2.01563 0.00000
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|
267 9PX -0.03098 0.27769 0.00000 0.00000 -0.51912
|
|
268 9PY 0.00000 0.00000 -0.06242 -1.11271 0.00000
|
|
269 9PZ 0.00000 0.00000 -0.68636 0.80678 0.00000
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|
270 10D 0 0.00000 0.00000 0.03356 0.00398 0.00000
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|
271 10D+1 -0.04747 -0.01196 0.00000 0.00000 -0.00266
|
|
272 10D-1 0.00000 0.00000 0.05205 0.03897 0.00000
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|
273 10D+2 0.00000 0.00000 -0.00121 -0.00195 0.00000
|
|
274 10D-2 0.00775 0.01907 0.00000 0.00000 0.02966
|
|
275 11D 0 0.00000 0.00000 0.10103 -0.12038 0.00000
|
|
276 11D+1 -0.48863 -0.08382 0.00000 0.00000 -0.34795
|
|
277 11D-1 0.00000 0.00000 -0.09718 0.23692 0.00000
|
|
278 11D+2 0.00000 0.00000 -0.18821 -0.27130 0.00000
|
|
279 11D-2 0.48588 0.18575 0.00000 0.00000 0.54576
|
|
280 12D 0 0.00000 0.00000 0.22620 0.07363 0.00000
|
|
281 12D+1 -0.26367 0.18953 0.00000 0.00000 -0.28009
|
|
282 12D-1 0.00000 0.00000 0.04978 0.15421 0.00000
|
|
283 12D+2 0.00000 0.00000 -0.49539 -0.09658 0.00000
|
|
284 12D-2 0.15263 -0.06124 0.00000 0.00000 0.46830
|
|
285 13F 0 0.00000 0.00000 0.01352 -0.03184 0.00000
|
|
286 13F+1 -0.09948 0.03099 0.00000 0.00000 -0.12526
|
|
287 13F-1 0.00000 0.00000 0.00171 -0.03663 0.00000
|
|
288 13F+2 0.00000 0.00000 -0.03308 -0.05269 0.00000
|
|
289 13F-2 0.17378 0.15927 0.00000 0.00000 0.07063
|
|
290 13F+3 0.16726 0.11869 0.00000 0.00000 0.09321
|
|
291 13F-3 0.00000 0.00000 0.04181 0.09175 0.00000
|
|
292 14F 0 0.00000 0.00000 0.06519 0.07698 0.00000
|
|
293 14F+1 -0.03949 0.19179 0.00000 0.00000 0.05646
|
|
294 14F-1 0.00000 0.00000 0.01801 -0.19405 0.00000
|
|
295 14F+2 0.00000 0.00000 0.03407 -0.01742 0.00000
|
|
296 14F-2 0.09704 -0.07904 0.00000 0.00000 -0.00098
|
|
297 14F+3 -0.10435 -0.06819 0.00000 0.00000 0.01309
|
|
298 14F-3 0.00000 0.00000 0.05693 -0.10338 0.00000
|
|
299 6 H 1S 0.00000 0.00000 0.06413 -0.10621 0.00000
|
|
300 2S 0.00000 0.00000 -1.05583 0.95601 0.00000
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|
301 3S 0.00000 0.00000 -3.34970 -4.07928 0.00000
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|
302 4S 0.00000 0.00000 -3.33588 -5.26305 0.00000
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|
303 5S 0.00000 0.00000 -0.08325 -0.00804 0.00000
|
|
304 6PX 0.07816 -0.06496 0.00000 0.00000 0.02013
|
|
305 6PY 0.00000 0.00000 -0.01616 0.00096 0.00000
|
|
306 6PZ 0.00000 0.00000 -0.01677 0.01665 0.00000
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|
307 7PX -0.76121 0.33455 0.00000 0.00000 -0.50410
|
|
308 7PY 0.00000 0.00000 -0.30137 0.07976 0.00000
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|
309 7PZ 0.00000 0.00000 -0.13396 0.40778 0.00000
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|
310 8PX -0.84294 -0.01794 0.00000 0.00000 -2.00037
|
|
311 8PY 0.00000 0.00000 0.40785 -2.03488 0.00000
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|
312 8PZ 0.00000 0.00000 0.24828 2.01563 0.00000
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|
313 9PX -0.03098 -0.27769 0.00000 0.00000 -0.51912
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|
314 9PY 0.00000 0.00000 0.06242 -1.11271 0.00000
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|
315 9PZ 0.00000 0.00000 -0.68636 -0.80678 0.00000
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316 10D 0 0.00000 0.00000 0.03356 -0.00398 0.00000
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317 10D+1 -0.04747 0.01196 0.00000 0.00000 -0.00266
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318 10D-1 0.00000 0.00000 -0.05205 0.03897 0.00000
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|
319 10D+2 0.00000 0.00000 -0.00121 0.00195 0.00000
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320 10D-2 -0.00775 0.01907 0.00000 0.00000 -0.02966
|
|
321 11D 0 0.00000 0.00000 0.10103 0.12038 0.00000
|
|
322 11D+1 -0.48863 0.08382 0.00000 0.00000 -0.34795
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|
323 11D-1 0.00000 0.00000 0.09718 0.23692 0.00000
|
|
324 11D+2 0.00000 0.00000 -0.18821 0.27130 0.00000
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325 11D-2 -0.48588 0.18575 0.00000 0.00000 -0.54576
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326 12D 0 0.00000 0.00000 0.22620 -0.07363 0.00000
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327 12D+1 -0.26367 -0.18953 0.00000 0.00000 -0.28009
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328 12D-1 0.00000 0.00000 -0.04978 0.15421 0.00000
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|
329 12D+2 0.00000 0.00000 -0.49539 0.09658 0.00000
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|
330 12D-2 -0.15263 -0.06124 0.00000 0.00000 -0.46830
|
|
331 13F 0 0.00000 0.00000 0.01352 0.03184 0.00000
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|
332 13F+1 -0.09948 -0.03099 0.00000 0.00000 -0.12526
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|
333 13F-1 0.00000 0.00000 -0.00171 -0.03663 0.00000
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334 13F+2 0.00000 0.00000 -0.03308 0.05269 0.00000
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335 13F-2 -0.17378 0.15927 0.00000 0.00000 -0.07063
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336 13F+3 0.16726 -0.11869 0.00000 0.00000 0.09321
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337 13F-3 0.00000 0.00000 -0.04181 0.09175 0.00000
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338 14F 0 0.00000 0.00000 0.06519 -0.07698 0.00000
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|
339 14F+1 -0.03949 -0.19179 0.00000 0.00000 0.05646
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340 14F-1 0.00000 0.00000 -0.01801 -0.19405 0.00000
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341 14F+2 0.00000 0.00000 0.03407 0.01742 0.00000
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|
342 14F-2 -0.09704 -0.07904 0.00000 0.00000 0.00098
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|
343 14F+3 -0.10435 0.06819 0.00000 0.00000 0.01309
|
|
344 14F-3 0.00000 0.00000 -0.05693 -0.10338 0.00000
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|
236 237 238 239 240
|
|
(B1G)--V (AG)--V (B2G)--V (AU)--V (AG)--V
|
|
Eigenvalues -- 5.99044 6.02121 6.02638 6.24944 6.26054
|
|
1 1 C 1S 0.00000 -0.00538 0.00000 0.00000 -0.00268
|
|
2 2S 0.00000 0.02592 0.00000 0.00000 0.11573
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|
3 3S 0.00000 0.26456 0.00000 0.00000 1.18591
|
|
4 4S 0.00000 2.79698 0.00000 0.00000 3.58982
|
|
5 5S 0.00000 1.13140 0.00000 0.00000 3.59702
|
|
6 6S 0.00000 -0.32026 0.00000 0.00000 -0.04865
|
|
7 7PX 0.00000 0.00000 -0.14712 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 -0.20061 0.00000 0.00000 0.23560
|
|
10 8PX 0.00000 0.00000 0.30553 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 1.04441 0.00000 0.00000 -1.71496
|
|
13 9PX 0.00000 0.00000 -2.41188 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 -2.01670 0.00000 0.00000 3.84463
|
|
16 10PX 0.00000 0.00000 -1.54646 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 -1.80672 0.00000 0.00000 2.71338
|
|
19 11PX 0.00000 0.00000 -0.04786 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 -0.35293 0.00000 0.00000 0.22264
|
|
22 12D 0 0.00000 0.23447 0.00000 0.00000 -0.00785
|
|
23 12D+1 0.00000 0.00000 -0.06960 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.04120 0.00000 0.00000 -0.02733
|
|
26 12D-2 0.07326 0.00000 0.00000 -0.23435 0.00000
|
|
27 13D 0 0.00000 -0.44519 0.00000 0.00000 0.55893
|
|
28 13D+1 0.00000 0.00000 0.89378 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 -0.37505 0.00000 0.00000 0.27772
|
|
31 13D-2 0.20431 0.00000 0.00000 0.65209 0.00000
|
|
32 14D 0 0.00000 -2.36238 0.00000 0.00000 -2.24315
|
|
33 14D+1 0.00000 0.00000 3.04284 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 -1.42778 0.00000 0.00000 -0.85290
|
|
36 14D-2 -0.24712 0.00000 0.00000 1.59057 0.00000
|
|
37 15D 0 0.00000 -0.04003 0.00000 0.00000 -0.98573
|
|
38 15D+1 0.00000 0.00000 0.42254 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 -0.07508 0.00000 0.00000 -0.29733
|
|
41 15D-2 -0.23590 0.00000 0.00000 0.66351 0.00000
|
|
42 16F 0 0.00000 -0.23787 0.00000 0.00000 -0.68516
|
|
43 16F+1 0.00000 0.00000 0.27112 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.06556 0.00000 0.00000 0.28609
|
|
46 16F-2 -0.02278 0.00000 0.00000 -0.37594 0.00000
|
|
47 16F+3 0.00000 0.00000 -0.01312 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.15710 0.00000 0.00000 1.64588
|
|
50 17F+1 0.00000 0.00000 -1.22291 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.50845 0.00000 0.00000 -0.29024
|
|
53 17F-2 0.39690 0.00000 0.00000 2.40275 0.00000
|
|
54 17F+3 0.00000 0.00000 -0.11898 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 -0.52054 0.00000 0.00000 -0.39934
|
|
57 18F+1 0.00000 0.00000 -0.15296 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.02003 0.00000 0.00000 -0.35183
|
|
60 18F-2 -0.47466 0.00000 0.00000 0.50912 0.00000
|
|
61 18F+3 0.00000 0.00000 -0.21100 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.38529 0.00000 0.00000 -0.46221
|
|
64 19G+1 0.00000 0.00000 0.95928 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 -0.23041 0.00000 0.00000 -0.11640
|
|
67 19G-2 -0.42054 0.00000 0.00000 -0.43972 0.00000
|
|
68 19G+3 0.00000 0.00000 -0.07212 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 -0.54065 0.00000 0.00000 0.10190
|
|
71 19G-4 -0.64615 0.00000 0.00000 -0.29615 0.00000
|
|
72 20G 0 0.00000 0.15487 0.00000 0.00000 0.10748
|
|
73 20G+1 0.00000 0.00000 -0.64775 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 1.00965 0.00000 0.00000 0.01606
|
|
76 20G-2 0.66078 0.00000 0.00000 -0.26875 0.00000
|
|
77 20G+3 0.00000 0.00000 -0.32772 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.59550 0.00000 0.00000 -0.01734
|
|
80 20G-4 0.37489 0.00000 0.00000 -0.40721 0.00000
|
|
81 2 C 1S 0.00000 -0.00538 0.00000 0.00000 -0.00268
|
|
82 2S 0.00000 0.02592 0.00000 0.00000 0.11573
|
|
83 3S 0.00000 0.26456 0.00000 0.00000 1.18591
|
|
84 4S 0.00000 2.79698 0.00000 0.00000 3.58982
|
|
85 5S 0.00000 1.13140 0.00000 0.00000 3.59702
|
|
86 6S 0.00000 -0.32026 0.00000 0.00000 -0.04865
|
|
87 7PX 0.00000 0.00000 0.14712 0.00000 0.00000
|
|
88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 7PZ 0.00000 0.20061 0.00000 0.00000 -0.23560
|
|
90 8PX 0.00000 0.00000 -0.30553 0.00000 0.00000
|
|
91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 8PZ 0.00000 -1.04441 0.00000 0.00000 1.71496
|
|
93 9PX 0.00000 0.00000 2.41188 0.00000 0.00000
|
|
94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 9PZ 0.00000 2.01670 0.00000 0.00000 -3.84463
|
|
96 10PX 0.00000 0.00000 1.54646 0.00000 0.00000
|
|
97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 10PZ 0.00000 1.80672 0.00000 0.00000 -2.71338
|
|
99 11PX 0.00000 0.00000 0.04786 0.00000 0.00000
|
|
100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 11PZ 0.00000 0.35293 0.00000 0.00000 -0.22264
|
|
102 12D 0 0.00000 0.23447 0.00000 0.00000 -0.00785
|
|
103 12D+1 0.00000 0.00000 -0.06960 0.00000 0.00000
|
|
104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 12D+2 0.00000 0.04120 0.00000 0.00000 -0.02733
|
|
106 12D-2 0.07326 0.00000 0.00000 0.23435 0.00000
|
|
107 13D 0 0.00000 -0.44519 0.00000 0.00000 0.55893
|
|
108 13D+1 0.00000 0.00000 0.89378 0.00000 0.00000
|
|
109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 13D+2 0.00000 -0.37505 0.00000 0.00000 0.27772
|
|
111 13D-2 0.20431 0.00000 0.00000 -0.65209 0.00000
|
|
112 14D 0 0.00000 -2.36238 0.00000 0.00000 -2.24315
|
|
113 14D+1 0.00000 0.00000 3.04284 0.00000 0.00000
|
|
114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 14D+2 0.00000 -1.42778 0.00000 0.00000 -0.85290
|
|
116 14D-2 -0.24712 0.00000 0.00000 -1.59057 0.00000
|
|
117 15D 0 0.00000 -0.04003 0.00000 0.00000 -0.98573
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|
118 15D+1 0.00000 0.00000 0.42254 0.00000 0.00000
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|
119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
120 15D+2 0.00000 -0.07508 0.00000 0.00000 -0.29733
|
|
121 15D-2 -0.23590 0.00000 0.00000 -0.66351 0.00000
|
|
122 16F 0 0.00000 0.23787 0.00000 0.00000 0.68516
|
|
123 16F+1 0.00000 0.00000 -0.27112 0.00000 0.00000
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|
124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 16F+2 0.00000 -0.06556 0.00000 0.00000 -0.28609
|
|
126 16F-2 0.02278 0.00000 0.00000 -0.37594 0.00000
|
|
127 16F+3 0.00000 0.00000 0.01312 0.00000 0.00000
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|
128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 17F 0 0.00000 -0.15710 0.00000 0.00000 -1.64588
|
|
130 17F+1 0.00000 0.00000 1.22291 0.00000 0.00000
|
|
131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 17F+2 0.00000 -0.50845 0.00000 0.00000 0.29024
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|
133 17F-2 -0.39690 0.00000 0.00000 2.40275 0.00000
|
|
134 17F+3 0.00000 0.00000 0.11898 0.00000 0.00000
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|
135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 18F 0 0.00000 0.52054 0.00000 0.00000 0.39934
|
|
137 18F+1 0.00000 0.00000 0.15296 0.00000 0.00000
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|
138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
139 18F+2 0.00000 -0.02003 0.00000 0.00000 0.35183
|
|
140 18F-2 0.47466 0.00000 0.00000 0.50912 0.00000
|
|
141 18F+3 0.00000 0.00000 0.21100 0.00000 0.00000
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|
142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 19G 0 0.00000 0.38529 0.00000 0.00000 -0.46221
|
|
144 19G+1 0.00000 0.00000 0.95928 0.00000 0.00000
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|
145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
146 19G+2 0.00000 -0.23041 0.00000 0.00000 -0.11640
|
|
147 19G-2 -0.42054 0.00000 0.00000 0.43972 0.00000
|
|
148 19G+3 0.00000 0.00000 -0.07212 0.00000 0.00000
|
|
149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
150 19G+4 0.00000 -0.54065 0.00000 0.00000 0.10190
|
|
151 19G-4 -0.64615 0.00000 0.00000 0.29615 0.00000
|
|
152 20G 0 0.00000 0.15487 0.00000 0.00000 0.10748
|
|
153 20G+1 0.00000 0.00000 -0.64775 0.00000 0.00000
|
|
154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
155 20G+2 0.00000 1.00965 0.00000 0.00000 0.01606
|
|
156 20G-2 0.66078 0.00000 0.00000 0.26875 0.00000
|
|
157 20G+3 0.00000 0.00000 -0.32772 0.00000 0.00000
|
|
158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 20G+4 0.00000 0.59550 0.00000 0.00000 -0.01734
|
|
160 20G-4 0.37489 0.00000 0.00000 0.40721 0.00000
|
|
161 3 H 1S 0.00000 -0.08329 0.00000 0.00000 0.05340
|
|
162 2S 0.00000 0.90489 0.00000 0.00000 -0.04304
|
|
163 3S 0.00000 -2.37696 0.00000 0.00000 -2.44520
|
|
164 4S 0.00000 -0.03317 0.00000 0.00000 -1.18365
|
|
165 5S 0.00000 0.05120 0.00000 0.00000 -0.02134
|
|
166 6PX 0.03129 0.00000 0.02488 -0.03104 0.00000
|
|
167 6PY 0.00000 -0.03654 0.00000 0.00000 0.05320
|
|
168 6PZ 0.00000 -0.00136 0.00000 0.00000 -0.04184
|
|
169 7PX -0.29723 0.00000 -0.16016 -0.62395 0.00000
|
|
170 7PY 0.00000 -0.22217 0.00000 0.00000 0.12925
|
|
171 7PZ 0.00000 0.30181 0.00000 0.00000 -0.20940
|
|
172 8PX 0.14345 0.00000 -0.62335 -2.02371 0.00000
|
|
173 8PY 0.00000 -0.19802 0.00000 0.00000 0.53673
|
|
174 8PZ 0.00000 2.51582 0.00000 0.00000 0.09694
|
|
175 9PX 0.24440 0.00000 -0.09393 -0.73097 0.00000
|
|
176 9PY 0.00000 -0.06743 0.00000 0.00000 -0.04272
|
|
177 9PZ 0.00000 0.60620 0.00000 0.00000 0.31756
|
|
178 10D 0 0.00000 -0.03901 0.00000 0.00000 0.02272
|
|
179 10D+1 -0.06922 0.00000 0.02325 -0.02657 0.00000
|
|
180 10D-1 0.00000 0.03431 0.00000 0.00000 0.02236
|
|
181 10D+2 0.00000 -0.00612 0.00000 0.00000 0.06516
|
|
182 10D-2 0.02974 0.00000 -0.05290 0.07895 0.00000
|
|
183 11D 0 0.00000 -0.35070 0.00000 0.00000 0.21249
|
|
184 11D+1 0.00226 0.00000 0.10740 0.51523 0.00000
|
|
185 11D-1 0.00000 -0.33585 0.00000 0.00000 0.33363
|
|
186 11D+2 0.00000 0.10348 0.00000 0.00000 0.25710
|
|
187 11D-2 0.27952 0.00000 0.03249 0.51028 0.00000
|
|
188 12D 0 0.00000 -0.21369 0.00000 0.00000 0.28498
|
|
189 12D+1 0.05972 0.00000 -0.10080 0.32681 0.00000
|
|
190 12D-1 0.00000 -0.44911 0.00000 0.00000 -0.10919
|
|
191 12D+2 0.00000 -0.06581 0.00000 0.00000 -0.01347
|
|
192 12D-2 0.06366 0.00000 0.16042 0.34321 0.00000
|
|
193 13F 0 0.00000 0.10450 0.00000 0.00000 0.04115
|
|
194 13F+1 0.15235 0.00000 -0.02049 0.07957 0.00000
|
|
195 13F-1 0.00000 -0.00046 0.00000 0.00000 -0.10191
|
|
196 13F+2 0.00000 -0.11902 0.00000 0.00000 0.06383
|
|
197 13F-2 -0.03653 0.00000 -0.05131 0.01376 0.00000
|
|
198 13F+3 0.07123 0.00000 -0.12906 0.27276 0.00000
|
|
199 13F-3 0.00000 -0.03854 0.00000 0.00000 -0.16092
|
|
200 14F 0 0.00000 -0.00582 0.00000 0.00000 -0.00718
|
|
201 14F+1 -0.09947 0.00000 0.16173 -0.04241 0.00000
|
|
202 14F-1 0.00000 -0.14903 0.00000 0.00000 -0.10114
|
|
203 14F+2 0.00000 -0.09776 0.00000 0.00000 0.06453
|
|
204 14F-2 -0.06590 0.00000 -0.06325 -0.13098 0.00000
|
|
205 14F+3 0.02697 0.00000 -0.05254 -0.16898 0.00000
|
|
206 14F-3 0.00000 -0.00618 0.00000 0.00000 -0.09405
|
|
207 4 H 1S 0.00000 -0.08329 0.00000 0.00000 0.05340
|
|
208 2S 0.00000 0.90489 0.00000 0.00000 -0.04304
|
|
209 3S 0.00000 -2.37696 0.00000 0.00000 -2.44520
|
|
210 4S 0.00000 -0.03317 0.00000 0.00000 -1.18365
|
|
211 5S 0.00000 0.05120 0.00000 0.00000 -0.02134
|
|
212 6PX -0.03129 0.00000 0.02488 0.03104 0.00000
|
|
213 6PY 0.00000 0.03654 0.00000 0.00000 -0.05320
|
|
214 6PZ 0.00000 -0.00136 0.00000 0.00000 -0.04184
|
|
215 7PX 0.29723 0.00000 -0.16016 0.62395 0.00000
|
|
216 7PY 0.00000 0.22217 0.00000 0.00000 -0.12925
|
|
217 7PZ 0.00000 0.30181 0.00000 0.00000 -0.20940
|
|
218 8PX -0.14345 0.00000 -0.62335 2.02371 0.00000
|
|
219 8PY 0.00000 0.19802 0.00000 0.00000 -0.53673
|
|
220 8PZ 0.00000 2.51582 0.00000 0.00000 0.09694
|
|
221 9PX -0.24440 0.00000 -0.09393 0.73097 0.00000
|
|
222 9PY 0.00000 0.06743 0.00000 0.00000 0.04272
|
|
223 9PZ 0.00000 0.60620 0.00000 0.00000 0.31756
|
|
224 10D 0 0.00000 -0.03901 0.00000 0.00000 0.02272
|
|
225 10D+1 0.06922 0.00000 0.02325 0.02657 0.00000
|
|
226 10D-1 0.00000 -0.03431 0.00000 0.00000 -0.02236
|
|
227 10D+2 0.00000 -0.00612 0.00000 0.00000 0.06516
|
|
228 10D-2 0.02974 0.00000 0.05290 0.07895 0.00000
|
|
229 11D 0 0.00000 -0.35070 0.00000 0.00000 0.21249
|
|
230 11D+1 -0.00226 0.00000 0.10740 -0.51523 0.00000
|
|
231 11D-1 0.00000 0.33585 0.00000 0.00000 -0.33363
|
|
232 11D+2 0.00000 0.10348 0.00000 0.00000 0.25710
|
|
233 11D-2 0.27952 0.00000 -0.03249 0.51028 0.00000
|
|
234 12D 0 0.00000 -0.21369 0.00000 0.00000 0.28498
|
|
235 12D+1 -0.05972 0.00000 -0.10080 -0.32681 0.00000
|
|
236 12D-1 0.00000 0.44911 0.00000 0.00000 0.10919
|
|
237 12D+2 0.00000 -0.06581 0.00000 0.00000 -0.01347
|
|
238 12D-2 0.06366 0.00000 -0.16042 0.34321 0.00000
|
|
239 13F 0 0.00000 0.10450 0.00000 0.00000 0.04115
|
|
240 13F+1 -0.15235 0.00000 -0.02049 -0.07957 0.00000
|
|
241 13F-1 0.00000 0.00046 0.00000 0.00000 0.10191
|
|
242 13F+2 0.00000 -0.11902 0.00000 0.00000 0.06383
|
|
243 13F-2 -0.03653 0.00000 0.05131 0.01376 0.00000
|
|
244 13F+3 -0.07123 0.00000 -0.12906 -0.27276 0.00000
|
|
245 13F-3 0.00000 0.03854 0.00000 0.00000 0.16092
|
|
246 14F 0 0.00000 -0.00582 0.00000 0.00000 -0.00718
|
|
247 14F+1 0.09947 0.00000 0.16173 0.04241 0.00000
|
|
248 14F-1 0.00000 0.14903 0.00000 0.00000 0.10114
|
|
249 14F+2 0.00000 -0.09776 0.00000 0.00000 0.06453
|
|
250 14F-2 -0.06590 0.00000 0.06325 -0.13098 0.00000
|
|
251 14F+3 -0.02697 0.00000 -0.05254 0.16898 0.00000
|
|
252 14F-3 0.00000 0.00618 0.00000 0.00000 0.09405
|
|
253 5 H 1S 0.00000 -0.08329 0.00000 0.00000 0.05340
|
|
254 2S 0.00000 0.90489 0.00000 0.00000 -0.04304
|
|
255 3S 0.00000 -2.37696 0.00000 0.00000 -2.44520
|
|
256 4S 0.00000 -0.03317 0.00000 0.00000 -1.18365
|
|
257 5S 0.00000 0.05120 0.00000 0.00000 -0.02134
|
|
258 6PX 0.03129 0.00000 -0.02488 0.03104 0.00000
|
|
259 6PY 0.00000 -0.03654 0.00000 0.00000 0.05320
|
|
260 6PZ 0.00000 0.00136 0.00000 0.00000 0.04184
|
|
261 7PX -0.29723 0.00000 0.16016 0.62395 0.00000
|
|
262 7PY 0.00000 -0.22217 0.00000 0.00000 0.12925
|
|
263 7PZ 0.00000 -0.30181 0.00000 0.00000 0.20940
|
|
264 8PX 0.14345 0.00000 0.62335 2.02371 0.00000
|
|
265 8PY 0.00000 -0.19802 0.00000 0.00000 0.53673
|
|
266 8PZ 0.00000 -2.51582 0.00000 0.00000 -0.09694
|
|
267 9PX 0.24440 0.00000 0.09393 0.73097 0.00000
|
|
268 9PY 0.00000 -0.06743 0.00000 0.00000 -0.04272
|
|
269 9PZ 0.00000 -0.60620 0.00000 0.00000 -0.31756
|
|
270 10D 0 0.00000 -0.03901 0.00000 0.00000 0.02272
|
|
271 10D+1 0.06922 0.00000 0.02325 -0.02657 0.00000
|
|
272 10D-1 0.00000 -0.03431 0.00000 0.00000 -0.02236
|
|
273 10D+2 0.00000 -0.00612 0.00000 0.00000 0.06516
|
|
274 10D-2 0.02974 0.00000 0.05290 -0.07895 0.00000
|
|
275 11D 0 0.00000 -0.35070 0.00000 0.00000 0.21249
|
|
276 11D+1 -0.00226 0.00000 0.10740 0.51523 0.00000
|
|
277 11D-1 0.00000 0.33585 0.00000 0.00000 -0.33363
|
|
278 11D+2 0.00000 0.10348 0.00000 0.00000 0.25710
|
|
279 11D-2 0.27952 0.00000 -0.03249 -0.51028 0.00000
|
|
280 12D 0 0.00000 -0.21369 0.00000 0.00000 0.28498
|
|
281 12D+1 -0.05972 0.00000 -0.10080 0.32681 0.00000
|
|
282 12D-1 0.00000 0.44911 0.00000 0.00000 0.10919
|
|
283 12D+2 0.00000 -0.06581 0.00000 0.00000 -0.01347
|
|
284 12D-2 0.06366 0.00000 -0.16042 -0.34321 0.00000
|
|
285 13F 0 0.00000 -0.10450 0.00000 0.00000 -0.04115
|
|
286 13F+1 0.15235 0.00000 0.02049 -0.07957 0.00000
|
|
287 13F-1 0.00000 -0.00046 0.00000 0.00000 -0.10191
|
|
288 13F+2 0.00000 0.11902 0.00000 0.00000 -0.06383
|
|
289 13F-2 0.03653 0.00000 -0.05131 0.01376 0.00000
|
|
290 13F+3 0.07123 0.00000 0.12906 -0.27276 0.00000
|
|
291 13F-3 0.00000 -0.03854 0.00000 0.00000 -0.16092
|
|
292 14F 0 0.00000 0.00582 0.00000 0.00000 0.00718
|
|
293 14F+1 -0.09947 0.00000 -0.16173 0.04241 0.00000
|
|
294 14F-1 0.00000 -0.14903 0.00000 0.00000 -0.10114
|
|
295 14F+2 0.00000 0.09776 0.00000 0.00000 -0.06453
|
|
296 14F-2 0.06590 0.00000 -0.06325 -0.13098 0.00000
|
|
297 14F+3 0.02697 0.00000 0.05254 0.16898 0.00000
|
|
298 14F-3 0.00000 -0.00618 0.00000 0.00000 -0.09405
|
|
299 6 H 1S 0.00000 -0.08329 0.00000 0.00000 0.05340
|
|
300 2S 0.00000 0.90489 0.00000 0.00000 -0.04304
|
|
301 3S 0.00000 -2.37696 0.00000 0.00000 -2.44520
|
|
302 4S 0.00000 -0.03317 0.00000 0.00000 -1.18365
|
|
303 5S 0.00000 0.05120 0.00000 0.00000 -0.02134
|
|
304 6PX -0.03129 0.00000 -0.02488 -0.03104 0.00000
|
|
305 6PY 0.00000 0.03654 0.00000 0.00000 -0.05320
|
|
306 6PZ 0.00000 0.00136 0.00000 0.00000 0.04184
|
|
307 7PX 0.29723 0.00000 0.16016 -0.62395 0.00000
|
|
308 7PY 0.00000 0.22217 0.00000 0.00000 -0.12925
|
|
309 7PZ 0.00000 -0.30181 0.00000 0.00000 0.20940
|
|
310 8PX -0.14345 0.00000 0.62335 -2.02371 0.00000
|
|
311 8PY 0.00000 0.19802 0.00000 0.00000 -0.53673
|
|
312 8PZ 0.00000 -2.51582 0.00000 0.00000 -0.09694
|
|
313 9PX -0.24440 0.00000 0.09393 -0.73097 0.00000
|
|
314 9PY 0.00000 0.06743 0.00000 0.00000 0.04272
|
|
315 9PZ 0.00000 -0.60620 0.00000 0.00000 -0.31756
|
|
316 10D 0 0.00000 -0.03901 0.00000 0.00000 0.02272
|
|
317 10D+1 -0.06922 0.00000 0.02325 0.02657 0.00000
|
|
318 10D-1 0.00000 0.03431 0.00000 0.00000 0.02236
|
|
319 10D+2 0.00000 -0.00612 0.00000 0.00000 0.06516
|
|
320 10D-2 0.02974 0.00000 -0.05290 -0.07895 0.00000
|
|
321 11D 0 0.00000 -0.35070 0.00000 0.00000 0.21249
|
|
322 11D+1 0.00226 0.00000 0.10740 -0.51523 0.00000
|
|
323 11D-1 0.00000 -0.33585 0.00000 0.00000 0.33363
|
|
324 11D+2 0.00000 0.10348 0.00000 0.00000 0.25710
|
|
325 11D-2 0.27952 0.00000 0.03249 -0.51028 0.00000
|
|
326 12D 0 0.00000 -0.21369 0.00000 0.00000 0.28498
|
|
327 12D+1 0.05972 0.00000 -0.10080 -0.32681 0.00000
|
|
328 12D-1 0.00000 -0.44911 0.00000 0.00000 -0.10919
|
|
329 12D+2 0.00000 -0.06581 0.00000 0.00000 -0.01347
|
|
330 12D-2 0.06366 0.00000 0.16042 -0.34321 0.00000
|
|
331 13F 0 0.00000 -0.10450 0.00000 0.00000 -0.04115
|
|
332 13F+1 -0.15235 0.00000 0.02049 0.07957 0.00000
|
|
333 13F-1 0.00000 0.00046 0.00000 0.00000 0.10191
|
|
334 13F+2 0.00000 0.11902 0.00000 0.00000 -0.06383
|
|
335 13F-2 0.03653 0.00000 0.05131 0.01376 0.00000
|
|
336 13F+3 -0.07123 0.00000 0.12906 0.27276 0.00000
|
|
337 13F-3 0.00000 0.03854 0.00000 0.00000 0.16092
|
|
338 14F 0 0.00000 0.00582 0.00000 0.00000 0.00718
|
|
339 14F+1 0.09947 0.00000 -0.16173 -0.04241 0.00000
|
|
340 14F-1 0.00000 0.14903 0.00000 0.00000 0.10114
|
|
341 14F+2 0.00000 0.09776 0.00000 0.00000 -0.06453
|
|
342 14F-2 0.06590 0.00000 0.06325 -0.13098 0.00000
|
|
343 14F+3 -0.02697 0.00000 0.05254 -0.16898 0.00000
|
|
344 14F-3 0.00000 0.00618 0.00000 0.00000 0.09405
|
|
241 242 243 244 245
|
|
(B3U)--V (B2U)--V (B1G)--V (B1U)--V (B2G)--V
|
|
Eigenvalues -- 6.27932 6.30447 6.33614 6.43905 6.45498
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.01745 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.06453 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.68605 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 6.92565 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 19.34841 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 2.25582 0.00000
|
|
7 7PX 0.33480 0.00000 0.00000 0.00000 -0.71012
|
|
8 7PY 0.00000 -0.10209 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.03638 0.00000
|
|
10 8PX -0.48793 0.00000 0.00000 0.00000 1.14670
|
|
11 8PY 0.00000 0.12391 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 -0.99829 0.00000
|
|
13 9PX 0.69229 0.00000 0.00000 0.00000 -1.65695
|
|
14 9PY 0.00000 8.74310 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 1.84312 0.00000
|
|
16 10PX -0.47249 0.00000 0.00000 0.00000 -2.35037
|
|
17 10PY 0.00000 -0.49926 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 -8.00010 0.00000
|
|
19 11PX 0.03188 0.00000 0.00000 0.00000 -0.23407
|
|
20 11PY 0.00000 -0.13458 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 -0.70429 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 -0.16359 0.00000
|
|
23 12D+1 0.22409 0.00000 0.00000 0.00000 -0.07102
|
|
24 12D-1 0.00000 -0.15638 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 -0.18976 0.00000
|
|
26 12D-2 0.00000 0.00000 -0.41089 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 1.13582 0.00000
|
|
28 13D+1 -0.32947 0.00000 0.00000 0.00000 -0.46786
|
|
29 13D-1 0.00000 -0.33368 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 -0.03176 0.00000
|
|
31 13D-2 0.00000 0.00000 0.90896 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 -2.12949 0.00000
|
|
33 14D+1 -0.17729 0.00000 0.00000 0.00000 2.69927
|
|
34 14D-1 0.00000 3.21706 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 -2.77869 0.00000
|
|
36 14D-2 0.00000 0.00000 1.80647 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 1.10069 0.00000
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308 7PY 0.00000 0.10970 0.00000 0.21140 0.00000
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|
309 7PZ 0.00000 0.54127 0.00000 0.68564 0.00000
|
|
310 8PX -0.02637 0.00000 1.71701 0.00000 0.59506
|
|
311 8PY 0.00000 0.75405 0.00000 1.52007 0.00000
|
|
312 8PZ 0.00000 1.85688 0.00000 2.63866 0.00000
|
|
313 9PX 0.10500 0.00000 0.61486 0.00000 0.26731
|
|
314 9PY 0.00000 0.05120 0.00000 0.15494 0.00000
|
|
315 9PZ 0.00000 -1.13271 0.00000 -0.16223 0.00000
|
|
316 10D 0 0.00000 0.05829 0.00000 -0.04698 0.00000
|
|
317 10D+1 0.03739 0.00000 0.05045 0.00000 -0.06263
|
|
318 10D-1 0.00000 0.07897 0.00000 0.00317 0.00000
|
|
319 10D+2 0.00000 -0.06801 0.00000 0.04394 0.00000
|
|
320 10D-2 0.08746 0.00000 0.10014 0.00000 -0.00275
|
|
321 11D 0 0.00000 0.53134 0.00000 0.14810 0.00000
|
|
322 11D+1 -0.10343 0.00000 0.20835 0.00000 -0.28387
|
|
323 11D-1 0.00000 -0.04897 0.00000 0.22497 0.00000
|
|
324 11D+2 0.00000 0.14721 0.00000 -0.01733 0.00000
|
|
325 11D-2 0.00618 0.00000 0.32640 0.00000 -0.02180
|
|
326 12D 0 0.00000 -0.49121 0.00000 0.23713 0.00000
|
|
327 12D+1 -0.33975 0.00000 0.41934 0.00000 0.11307
|
|
328 12D-1 0.00000 -0.14234 0.00000 -0.12616 0.00000
|
|
329 12D+2 0.00000 0.03898 0.00000 -0.12185 0.00000
|
|
330 12D-2 0.21717 0.00000 0.32076 0.00000 0.21426
|
|
331 13F 0 0.00000 0.12791 0.00000 0.02911 0.00000
|
|
332 13F+1 0.07279 0.00000 -0.03465 0.00000 -0.06600
|
|
333 13F-1 0.00000 0.16502 0.00000 -0.09968 0.00000
|
|
334 13F+2 0.00000 -0.20807 0.00000 -0.06434 0.00000
|
|
335 13F-2 0.06047 0.00000 0.03558 0.00000 -0.25703
|
|
336 13F+3 -0.13890 0.00000 -0.26720 0.00000 0.15002
|
|
337 13F-3 0.00000 0.01853 0.00000 0.20496 0.00000
|
|
338 14F 0 0.00000 0.03808 0.00000 -0.02891 0.00000
|
|
339 14F+1 -0.06348 0.00000 0.07679 0.00000 -0.18388
|
|
340 14F-1 0.00000 -0.09411 0.00000 -0.11966 0.00000
|
|
341 14F+2 0.00000 0.33834 0.00000 0.22426 0.00000
|
|
342 14F-2 -0.12562 0.00000 0.02636 0.00000 0.14012
|
|
343 14F+3 -0.05865 0.00000 0.12855 0.00000 -0.06146
|
|
344 14F-3 0.00000 -0.01183 0.00000 -0.07648 0.00000
|
|
246 247 248 249 250
|
|
(B3G)--V (B2U)--V (AU)--V (B2G)--V (B1U)--V
|
|
Eigenvalues -- 6.46058 6.50426 6.52377 6.60261 6.62146
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.01399
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|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.08996
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|
3 3S 0.00000 0.00000 0.00000 0.00000 -1.78281
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 13.06147
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.27824
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 1.97397
|
|
7 7PX 0.00000 0.00000 0.00000 0.49114 0.00000
|
|
8 7PY -0.25979 0.31224 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00763
|
|
10 8PX 0.00000 0.00000 0.00000 -0.96253 0.00000
|
|
11 8PY 0.81571 -0.47265 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.40538
|
|
13 9PX 0.00000 0.00000 0.00000 4.34604 0.00000
|
|
14 9PY -4.25010 5.12030 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 6.92944
|
|
16 10PX 0.00000 0.00000 0.00000 2.60477 0.00000
|
|
17 10PY -22.08313 3.96374 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 2.49585
|
|
19 11PX 0.00000 0.00000 0.00000 0.11861 0.00000
|
|
20 11PY 1.52717 0.19021 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00516
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.17126
|
|
23 12D+1 0.00000 0.00000 0.00000 0.10264 0.00000
|
|
24 12D-1 -0.09093 0.17647 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 -0.35932
|
|
26 12D-2 0.00000 0.00000 0.36401 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 -0.36550
|
|
28 13D+1 0.00000 0.00000 0.00000 -0.60870 0.00000
|
|
29 13D-1 0.52180 -0.83707 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 -0.24162
|
|
31 13D-2 0.00000 0.00000 -0.30839 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 -0.92052
|
|
33 14D+1 0.00000 0.00000 0.00000 -3.82007 0.00000
|
|
34 14D-1 4.40270 2.74326 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 -0.55585
|
|
36 14D-2 0.00000 0.00000 -0.30050 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 -0.85226
|
|
38 15D+1 0.00000 0.00000 0.00000 -0.55253 0.00000
|
|
39 15D-1 -3.86477 1.47739 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 -1.33499
|
|
41 15D-2 0.00000 0.00000 1.77857 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 -0.04008
|
|
43 16F+1 0.00000 0.00000 0.00000 0.11075 0.00000
|
|
44 16F-1 -0.26199 0.47702 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.06138
|
|
46 16F-2 0.00000 0.00000 0.22359 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 -0.68201 0.00000
|
|
48 16F-3 0.32159 -0.46487 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 -1.24249
|
|
50 17F+1 0.00000 0.00000 0.00000 0.87296 0.00000
|
|
51 17F-1 -1.91503 -1.16669 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 -2.72110
|
|
53 17F-2 0.00000 0.00000 0.26252 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.92571 0.00000
|
|
55 17F-3 -0.72175 0.48208 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 -0.95806
|
|
57 18F+1 0.00000 0.00000 0.00000 1.30815 0.00000
|
|
58 18F-1 -0.43123 -1.75428 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 -0.08762
|
|
60 18F-2 0.00000 0.00000 -1.49272 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.55941 0.00000
|
|
62 18F-3 1.51895 -0.72315 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 -0.59241
|
|
64 19G+1 0.00000 0.00000 0.00000 -0.09506 0.00000
|
|
65 19G-1 -0.45024 -0.17375 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.03535
|
|
67 19G-2 0.00000 0.00000 0.08155 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 -0.02322 0.00000
|
|
69 19G-3 0.28176 0.12808 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.70904
|
|
71 19G-4 0.00000 0.00000 -0.72526 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 1.22392
|
|
73 20G+1 0.00000 0.00000 0.00000 -0.03090 0.00000
|
|
74 20G-1 1.07584 0.59720 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 1.54800
|
|
76 20G-2 0.00000 0.00000 -0.50366 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 -0.00353 0.00000
|
|
78 20G-3 -0.00615 0.12604 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 -0.49145
|
|
80 20G-4 0.00000 0.00000 0.68624 0.00000 0.00000
|
|
81 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.01399
|
|
82 2S 0.00000 0.00000 0.00000 0.00000 0.08996
|
|
83 3S 0.00000 0.00000 0.00000 0.00000 1.78281
|
|
84 4S 0.00000 0.00000 0.00000 0.00000 -13.06147
|
|
85 5S 0.00000 0.00000 0.00000 0.00000 -0.27824
|
|
86 6S 0.00000 0.00000 0.00000 0.00000 -1.97397
|
|
87 7PX 0.00000 0.00000 0.00000 -0.49114 0.00000
|
|
88 7PY 0.25979 0.31224 0.00000 0.00000 0.00000
|
|
89 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00763
|
|
90 8PX 0.00000 0.00000 0.00000 0.96253 0.00000
|
|
91 8PY -0.81571 -0.47265 0.00000 0.00000 0.00000
|
|
92 8PZ 0.00000 0.00000 0.00000 0.00000 -0.40538
|
|
93 9PX 0.00000 0.00000 0.00000 -4.34604 0.00000
|
|
94 9PY 4.25010 5.12030 0.00000 0.00000 0.00000
|
|
95 9PZ 0.00000 0.00000 0.00000 0.00000 6.92944
|
|
96 10PX 0.00000 0.00000 0.00000 -2.60477 0.00000
|
|
97 10PY 22.08313 3.96374 0.00000 0.00000 0.00000
|
|
98 10PZ 0.00000 0.00000 0.00000 0.00000 2.49585
|
|
99 11PX 0.00000 0.00000 0.00000 -0.11861 0.00000
|
|
100 11PY -1.52717 0.19021 0.00000 0.00000 0.00000
|
|
101 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00516
|
|
102 12D 0 0.00000 0.00000 0.00000 0.00000 -0.17126
|
|
103 12D+1 0.00000 0.00000 0.00000 0.10264 0.00000
|
|
104 12D-1 -0.09093 -0.17647 0.00000 0.00000 0.00000
|
|
105 12D+2 0.00000 0.00000 0.00000 0.00000 0.35932
|
|
106 12D-2 0.00000 0.00000 -0.36401 0.00000 0.00000
|
|
107 13D 0 0.00000 0.00000 0.00000 0.00000 0.36550
|
|
108 13D+1 0.00000 0.00000 0.00000 -0.60870 0.00000
|
|
109 13D-1 0.52180 0.83707 0.00000 0.00000 0.00000
|
|
110 13D+2 0.00000 0.00000 0.00000 0.00000 0.24162
|
|
111 13D-2 0.00000 0.00000 0.30839 0.00000 0.00000
|
|
112 14D 0 0.00000 0.00000 0.00000 0.00000 0.92052
|
|
113 14D+1 0.00000 0.00000 0.00000 -3.82007 0.00000
|
|
114 14D-1 4.40270 -2.74326 0.00000 0.00000 0.00000
|
|
115 14D+2 0.00000 0.00000 0.00000 0.00000 0.55585
|
|
116 14D-2 0.00000 0.00000 0.30050 0.00000 0.00000
|
|
117 15D 0 0.00000 0.00000 0.00000 0.00000 0.85226
|
|
118 15D+1 0.00000 0.00000 0.00000 -0.55253 0.00000
|
|
119 15D-1 -3.86477 -1.47739 0.00000 0.00000 0.00000
|
|
120 15D+2 0.00000 0.00000 0.00000 0.00000 1.33499
|
|
121 15D-2 0.00000 0.00000 -1.77857 0.00000 0.00000
|
|
122 16F 0 0.00000 0.00000 0.00000 0.00000 -0.04008
|
|
123 16F+1 0.00000 0.00000 0.00000 -0.11075 0.00000
|
|
124 16F-1 0.26199 0.47702 0.00000 0.00000 0.00000
|
|
125 16F+2 0.00000 0.00000 0.00000 0.00000 0.06138
|
|
126 16F-2 0.00000 0.00000 0.22359 0.00000 0.00000
|
|
127 16F+3 0.00000 0.00000 0.00000 0.68201 0.00000
|
|
128 16F-3 -0.32159 -0.46487 0.00000 0.00000 0.00000
|
|
129 17F 0 0.00000 0.00000 0.00000 0.00000 -1.24249
|
|
130 17F+1 0.00000 0.00000 0.00000 -0.87296 0.00000
|
|
131 17F-1 1.91503 -1.16669 0.00000 0.00000 0.00000
|
|
132 17F+2 0.00000 0.00000 0.00000 0.00000 -2.72110
|
|
133 17F-2 0.00000 0.00000 0.26252 0.00000 0.00000
|
|
134 17F+3 0.00000 0.00000 0.00000 -0.92571 0.00000
|
|
135 17F-3 0.72175 0.48208 0.00000 0.00000 0.00000
|
|
136 18F 0 0.00000 0.00000 0.00000 0.00000 -0.95806
|
|
137 18F+1 0.00000 0.00000 0.00000 -1.30815 0.00000
|
|
138 18F-1 0.43123 -1.75428 0.00000 0.00000 0.00000
|
|
139 18F+2 0.00000 0.00000 0.00000 0.00000 -0.08762
|
|
140 18F-2 0.00000 0.00000 -1.49272 0.00000 0.00000
|
|
141 18F+3 0.00000 0.00000 0.00000 -0.55941 0.00000
|
|
142 18F-3 -1.51895 -0.72315 0.00000 0.00000 0.00000
|
|
143 19G 0 0.00000 0.00000 0.00000 0.00000 0.59241
|
|
144 19G+1 0.00000 0.00000 0.00000 -0.09506 0.00000
|
|
145 19G-1 -0.45024 0.17375 0.00000 0.00000 0.00000
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|
146 19G+2 0.00000 0.00000 0.00000 0.00000 -0.03535
|
|
147 19G-2 0.00000 0.00000 -0.08155 0.00000 0.00000
|
|
148 19G+3 0.00000 0.00000 0.00000 -0.02322 0.00000
|
|
149 19G-3 0.28176 -0.12808 0.00000 0.00000 0.00000
|
|
150 19G+4 0.00000 0.00000 0.00000 0.00000 -0.70904
|
|
151 19G-4 0.00000 0.00000 0.72526 0.00000 0.00000
|
|
152 20G 0 0.00000 0.00000 0.00000 0.00000 -1.22392
|
|
153 20G+1 0.00000 0.00000 0.00000 -0.03090 0.00000
|
|
154 20G-1 1.07584 -0.59720 0.00000 0.00000 0.00000
|
|
155 20G+2 0.00000 0.00000 0.00000 0.00000 -1.54800
|
|
156 20G-2 0.00000 0.00000 0.50366 0.00000 0.00000
|
|
157 20G+3 0.00000 0.00000 0.00000 -0.00353 0.00000
|
|
158 20G-3 -0.00615 -0.12604 0.00000 0.00000 0.00000
|
|
159 20G+4 0.00000 0.00000 0.00000 0.00000 0.49145
|
|
160 20G-4 0.00000 0.00000 -0.68624 0.00000 0.00000
|
|
161 3 H 1S -0.04670 0.02769 0.00000 0.00000 0.05016
|
|
162 2S 0.61563 0.57971 0.00000 0.00000 -0.93129
|
|
163 3S -0.11905 -4.83379 0.00000 0.00000 -7.87086
|
|
164 4S 25.61755 -4.31825 0.00000 0.00000 -2.29801
|
|
165 5S -0.61498 -0.19536 0.00000 0.00000 -0.11425
|
|
166 6PX 0.00000 0.00000 0.10589 0.06048 0.00000
|
|
167 6PY 0.06614 -0.05063 0.00000 0.00000 -0.06633
|
|
168 6PZ 0.00505 -0.05673 0.00000 0.00000 -0.09079
|
|
169 7PX 0.00000 0.00000 -0.17218 -0.01745 0.00000
|
|
170 7PY -0.42681 -0.09061 0.00000 0.00000 0.74262
|
|
171 7PZ 0.27924 0.15456 0.00000 0.00000 1.09533
|
|
172 8PX 0.00000 0.00000 1.11779 0.91599 0.00000
|
|
173 8PY 0.80868 0.86622 0.00000 0.00000 2.55309
|
|
174 8PZ 0.35192 1.26581 0.00000 0.00000 2.16147
|
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175 9PX 0.00000 0.00000 -1.05298 0.07035 0.00000
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|
176 9PY -3.85214 0.69349 0.00000 0.00000 -0.29397
|
|
177 9PZ -1.91654 -0.43673 0.00000 0.00000 0.31827
|
|
178 10D 0 0.02904 -0.01269 0.00000 0.00000 0.02617
|
|
179 10D+1 0.00000 0.00000 -0.07099 -0.07765 0.00000
|
|
180 10D-1 0.04586 0.00493 0.00000 0.00000 0.00469
|
|
181 10D+2 0.08374 -0.08102 0.00000 0.00000 0.00912
|
|
182 10D-2 0.00000 0.00000 -0.06042 -0.06792 0.00000
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|
183 11D 0 -0.64968 -0.08319 0.00000 0.00000 0.00839
|
|
184 11D+1 0.00000 0.00000 0.18474 -0.15827 0.00000
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185 11D-1 -0.33186 -0.05075 0.00000 0.00000 -0.31233
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186 11D+2 -0.11951 -0.08002 0.00000 0.00000 0.09873
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187 11D-2 0.00000 0.00000 0.11145 0.05542 0.00000
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188 12D 0 -0.31186 0.48352 0.00000 0.00000 0.26555
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|
189 12D+1 0.00000 0.00000 0.45239 -0.41823 0.00000
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|
190 12D-1 -0.61728 0.45642 0.00000 0.00000 -0.25685
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|
191 12D+2 -0.25835 0.23149 0.00000 0.00000 -0.11569
|
|
192 12D-2 0.00000 0.00000 -0.01810 0.12773 0.00000
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|
193 13F 0 0.09346 -0.02149 0.00000 0.00000 -0.01542
|
|
194 13F+1 0.00000 0.00000 0.07778 0.05529 0.00000
|
|
195 13F-1 -0.05102 0.12071 0.00000 0.00000 0.02684
|
|
196 13F+2 -0.04902 -0.02357 0.00000 0.00000 0.14771
|
|
197 13F-2 0.00000 0.00000 0.12292 0.13697 0.00000
|
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198 13F+3 0.00000 0.00000 0.01126 -0.04743 0.00000
|
|
199 13F-3 -0.19470 0.25883 0.00000 0.00000 -0.01378
|
|
200 14F 0 0.06644 -0.05406 0.00000 0.00000 0.00993
|
|
201 14F+1 0.00000 0.00000 -0.11782 0.04297 0.00000
|
|
202 14F-1 0.39630 -0.24092 0.00000 0.00000 -0.11064
|
|
203 14F+2 -0.07685 0.19737 0.00000 0.00000 0.19881
|
|
204 14F-2 0.00000 0.00000 -0.31659 -0.03171 0.00000
|
|
205 14F+3 0.00000 0.00000 0.06935 0.19563 0.00000
|
|
206 14F-3 0.17989 -0.06902 0.00000 0.00000 0.12196
|
|
207 4 H 1S 0.04670 -0.02769 0.00000 0.00000 0.05016
|
|
208 2S -0.61563 -0.57971 0.00000 0.00000 -0.93129
|
|
209 3S 0.11905 4.83379 0.00000 0.00000 -7.87086
|
|
210 4S -25.61755 4.31825 0.00000 0.00000 -2.29801
|
|
211 5S 0.61498 0.19536 0.00000 0.00000 -0.11425
|
|
212 6PX 0.00000 0.00000 -0.10589 0.06048 0.00000
|
|
213 6PY 0.06614 -0.05063 0.00000 0.00000 0.06633
|
|
214 6PZ -0.00505 0.05673 0.00000 0.00000 -0.09079
|
|
215 7PX 0.00000 0.00000 0.17218 -0.01745 0.00000
|
|
216 7PY -0.42681 -0.09061 0.00000 0.00000 -0.74262
|
|
217 7PZ -0.27924 -0.15456 0.00000 0.00000 1.09533
|
|
218 8PX 0.00000 0.00000 -1.11779 0.91599 0.00000
|
|
219 8PY 0.80868 0.86622 0.00000 0.00000 -2.55309
|
|
220 8PZ -0.35192 -1.26581 0.00000 0.00000 2.16147
|
|
221 9PX 0.00000 0.00000 1.05298 0.07035 0.00000
|
|
222 9PY -3.85214 0.69349 0.00000 0.00000 0.29397
|
|
223 9PZ 1.91654 0.43673 0.00000 0.00000 0.31827
|
|
224 10D 0 -0.02904 0.01269 0.00000 0.00000 0.02617
|
|
225 10D+1 0.00000 0.00000 0.07099 -0.07765 0.00000
|
|
226 10D-1 0.04586 0.00493 0.00000 0.00000 -0.00469
|
|
227 10D+2 -0.08374 0.08102 0.00000 0.00000 0.00912
|
|
228 10D-2 0.00000 0.00000 -0.06042 0.06792 0.00000
|
|
229 11D 0 0.64968 0.08319 0.00000 0.00000 0.00839
|
|
230 11D+1 0.00000 0.00000 -0.18474 -0.15827 0.00000
|
|
231 11D-1 -0.33186 -0.05075 0.00000 0.00000 0.31233
|
|
232 11D+2 0.11951 0.08002 0.00000 0.00000 0.09873
|
|
233 11D-2 0.00000 0.00000 0.11145 -0.05542 0.00000
|
|
234 12D 0 0.31186 -0.48352 0.00000 0.00000 0.26555
|
|
235 12D+1 0.00000 0.00000 -0.45239 -0.41823 0.00000
|
|
236 12D-1 -0.61728 0.45642 0.00000 0.00000 0.25685
|
|
237 12D+2 0.25835 -0.23149 0.00000 0.00000 -0.11569
|
|
238 12D-2 0.00000 0.00000 -0.01810 -0.12773 0.00000
|
|
239 13F 0 -0.09346 0.02149 0.00000 0.00000 -0.01542
|
|
240 13F+1 0.00000 0.00000 -0.07778 0.05529 0.00000
|
|
241 13F-1 -0.05102 0.12071 0.00000 0.00000 -0.02684
|
|
242 13F+2 0.04902 0.02357 0.00000 0.00000 0.14771
|
|
243 13F-2 0.00000 0.00000 0.12292 -0.13697 0.00000
|
|
244 13F+3 0.00000 0.00000 -0.01126 -0.04743 0.00000
|
|
245 13F-3 -0.19470 0.25883 0.00000 0.00000 0.01378
|
|
246 14F 0 -0.06644 0.05406 0.00000 0.00000 0.00993
|
|
247 14F+1 0.00000 0.00000 0.11782 0.04297 0.00000
|
|
248 14F-1 0.39630 -0.24092 0.00000 0.00000 0.11064
|
|
249 14F+2 0.07685 -0.19737 0.00000 0.00000 0.19881
|
|
250 14F-2 0.00000 0.00000 -0.31659 0.03171 0.00000
|
|
251 14F+3 0.00000 0.00000 -0.06935 0.19563 0.00000
|
|
252 14F-3 0.17989 -0.06902 0.00000 0.00000 -0.12196
|
|
253 5 H 1S 0.04670 0.02769 0.00000 0.00000 -0.05016
|
|
254 2S -0.61563 0.57971 0.00000 0.00000 0.93129
|
|
255 3S 0.11905 -4.83379 0.00000 0.00000 7.87086
|
|
256 4S -25.61755 -4.31825 0.00000 0.00000 2.29801
|
|
257 5S 0.61498 -0.19536 0.00000 0.00000 0.11425
|
|
258 6PX 0.00000 0.00000 -0.10589 -0.06048 0.00000
|
|
259 6PY -0.06614 -0.05063 0.00000 0.00000 0.06633
|
|
260 6PZ 0.00505 0.05673 0.00000 0.00000 -0.09079
|
|
261 7PX 0.00000 0.00000 0.17218 0.01745 0.00000
|
|
262 7PY 0.42681 -0.09061 0.00000 0.00000 -0.74262
|
|
263 7PZ 0.27924 -0.15456 0.00000 0.00000 1.09533
|
|
264 8PX 0.00000 0.00000 -1.11779 -0.91599 0.00000
|
|
265 8PY -0.80868 0.86622 0.00000 0.00000 -2.55309
|
|
266 8PZ 0.35192 -1.26581 0.00000 0.00000 2.16147
|
|
267 9PX 0.00000 0.00000 1.05298 -0.07035 0.00000
|
|
268 9PY 3.85214 0.69349 0.00000 0.00000 0.29397
|
|
269 9PZ -1.91654 0.43673 0.00000 0.00000 0.31827
|
|
270 10D 0 -0.02904 -0.01269 0.00000 0.00000 -0.02617
|
|
271 10D+1 0.00000 0.00000 -0.07099 -0.07765 0.00000
|
|
272 10D-1 0.04586 -0.00493 0.00000 0.00000 0.00469
|
|
273 10D+2 -0.08374 -0.08102 0.00000 0.00000 -0.00912
|
|
274 10D-2 0.00000 0.00000 0.06042 0.06792 0.00000
|
|
275 11D 0 0.64968 -0.08319 0.00000 0.00000 -0.00839
|
|
276 11D+1 0.00000 0.00000 0.18474 -0.15827 0.00000
|
|
277 11D-1 -0.33186 0.05075 0.00000 0.00000 -0.31233
|
|
278 11D+2 0.11951 -0.08002 0.00000 0.00000 -0.09873
|
|
279 11D-2 0.00000 0.00000 -0.11145 -0.05542 0.00000
|
|
280 12D 0 0.31186 0.48352 0.00000 0.00000 -0.26555
|
|
281 12D+1 0.00000 0.00000 0.45239 -0.41823 0.00000
|
|
282 12D-1 -0.61728 -0.45642 0.00000 0.00000 -0.25685
|
|
283 12D+2 0.25835 0.23149 0.00000 0.00000 0.11569
|
|
284 12D-2 0.00000 0.00000 0.01810 -0.12773 0.00000
|
|
285 13F 0 0.09346 0.02149 0.00000 0.00000 -0.01542
|
|
286 13F+1 0.00000 0.00000 -0.07778 -0.05529 0.00000
|
|
287 13F-1 0.05102 0.12071 0.00000 0.00000 -0.02684
|
|
288 13F+2 -0.04902 0.02357 0.00000 0.00000 0.14771
|
|
289 13F-2 0.00000 0.00000 0.12292 0.13697 0.00000
|
|
290 13F+3 0.00000 0.00000 -0.01126 0.04743 0.00000
|
|
291 13F-3 0.19470 0.25883 0.00000 0.00000 0.01378
|
|
292 14F 0 0.06644 0.05406 0.00000 0.00000 0.00993
|
|
293 14F+1 0.00000 0.00000 0.11782 -0.04297 0.00000
|
|
294 14F-1 -0.39630 -0.24092 0.00000 0.00000 0.11064
|
|
295 14F+2 -0.07685 -0.19737 0.00000 0.00000 0.19881
|
|
296 14F-2 0.00000 0.00000 -0.31659 -0.03171 0.00000
|
|
297 14F+3 0.00000 0.00000 -0.06935 -0.19563 0.00000
|
|
298 14F-3 -0.17989 -0.06902 0.00000 0.00000 -0.12196
|
|
299 6 H 1S -0.04670 -0.02769 0.00000 0.00000 -0.05016
|
|
300 2S 0.61563 -0.57971 0.00000 0.00000 0.93129
|
|
301 3S -0.11905 4.83379 0.00000 0.00000 7.87086
|
|
302 4S 25.61755 4.31825 0.00000 0.00000 2.29801
|
|
303 5S -0.61498 0.19536 0.00000 0.00000 0.11425
|
|
304 6PX 0.00000 0.00000 0.10589 -0.06048 0.00000
|
|
305 6PY -0.06614 -0.05063 0.00000 0.00000 -0.06633
|
|
306 6PZ -0.00505 -0.05673 0.00000 0.00000 -0.09079
|
|
307 7PX 0.00000 0.00000 -0.17218 0.01745 0.00000
|
|
308 7PY 0.42681 -0.09061 0.00000 0.00000 0.74262
|
|
309 7PZ -0.27924 0.15456 0.00000 0.00000 1.09533
|
|
310 8PX 0.00000 0.00000 1.11779 -0.91599 0.00000
|
|
311 8PY -0.80868 0.86622 0.00000 0.00000 2.55309
|
|
312 8PZ -0.35192 1.26581 0.00000 0.00000 2.16147
|
|
313 9PX 0.00000 0.00000 -1.05298 -0.07035 0.00000
|
|
314 9PY 3.85214 0.69349 0.00000 0.00000 -0.29397
|
|
315 9PZ 1.91654 -0.43673 0.00000 0.00000 0.31827
|
|
316 10D 0 0.02904 0.01269 0.00000 0.00000 -0.02617
|
|
317 10D+1 0.00000 0.00000 0.07099 -0.07765 0.00000
|
|
318 10D-1 0.04586 -0.00493 0.00000 0.00000 -0.00469
|
|
319 10D+2 0.08374 0.08102 0.00000 0.00000 -0.00912
|
|
320 10D-2 0.00000 0.00000 0.06042 -0.06792 0.00000
|
|
321 11D 0 -0.64968 0.08319 0.00000 0.00000 -0.00839
|
|
322 11D+1 0.00000 0.00000 -0.18474 -0.15827 0.00000
|
|
323 11D-1 -0.33186 0.05075 0.00000 0.00000 0.31233
|
|
324 11D+2 -0.11951 0.08002 0.00000 0.00000 -0.09873
|
|
325 11D-2 0.00000 0.00000 -0.11145 0.05542 0.00000
|
|
326 12D 0 -0.31186 -0.48352 0.00000 0.00000 -0.26555
|
|
327 12D+1 0.00000 0.00000 -0.45239 -0.41823 0.00000
|
|
328 12D-1 -0.61728 -0.45642 0.00000 0.00000 0.25685
|
|
329 12D+2 -0.25835 -0.23149 0.00000 0.00000 0.11569
|
|
330 12D-2 0.00000 0.00000 0.01810 0.12773 0.00000
|
|
331 13F 0 -0.09346 -0.02149 0.00000 0.00000 -0.01542
|
|
332 13F+1 0.00000 0.00000 0.07778 -0.05529 0.00000
|
|
333 13F-1 0.05102 0.12071 0.00000 0.00000 0.02684
|
|
334 13F+2 0.04902 -0.02357 0.00000 0.00000 0.14771
|
|
335 13F-2 0.00000 0.00000 0.12292 -0.13697 0.00000
|
|
336 13F+3 0.00000 0.00000 0.01126 0.04743 0.00000
|
|
337 13F-3 0.19470 0.25883 0.00000 0.00000 -0.01378
|
|
338 14F 0 -0.06644 -0.05406 0.00000 0.00000 0.00993
|
|
339 14F+1 0.00000 0.00000 -0.11782 -0.04297 0.00000
|
|
340 14F-1 -0.39630 -0.24092 0.00000 0.00000 -0.11064
|
|
341 14F+2 0.07685 0.19737 0.00000 0.00000 0.19881
|
|
342 14F-2 0.00000 0.00000 -0.31659 0.03171 0.00000
|
|
343 14F+3 0.00000 0.00000 0.06935 -0.19563 0.00000
|
|
344 14F-3 -0.17989 -0.06902 0.00000 0.00000 0.12196
|
|
251 252 253 254 255
|
|
(B3U)--V (AG)--V (B3U)--V (B3G)--V (B1G)--V
|
|
Eigenvalues -- 6.62210 6.65886 6.68639 6.71260 6.75006
|
|
1 1 C 1S 0.00000 -0.00822 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.02083 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.79172 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -0.63682 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 4.38493 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00783 0.00000 0.00000 0.00000
|
|
7 7PX -0.62985 0.00000 0.43625 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 -0.22202 0.00000
|
|
9 7PZ 0.00000 0.18627 0.00000 0.00000 0.00000
|
|
10 8PX 1.12424 0.00000 -1.03069 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.54467 0.00000
|
|
12 8PZ 0.00000 0.07539 0.00000 0.00000 0.00000
|
|
13 9PX 0.89234 0.00000 1.44593 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 -6.86028 0.00000
|
|
15 9PZ 0.00000 -1.38060 0.00000 0.00000 0.00000
|
|
16 10PX -0.55766 0.00000 0.04952 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 -15.97435 0.00000
|
|
18 10PZ 0.00000 0.26135 0.00000 0.00000 0.00000
|
|
19 11PX 0.00197 0.00000 0.01542 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.59902 0.00000
|
|
21 11PZ 0.00000 -0.08530 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.23967 0.00000 0.00000 0.00000
|
|
23 12D+1 0.11786 0.00000 -0.12406 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 -0.11006 0.00000
|
|
25 12D+2 0.00000 -0.30033 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.07413
|
|
27 13D 0 0.00000 -0.96130 0.00000 0.00000 0.00000
|
|
28 13D+1 -0.07057 0.00000 0.70743 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.28457 0.00000
|
|
30 13D+2 0.00000 0.16554 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 -0.18702
|
|
32 14D 0 0.00000 1.97806 0.00000 0.00000 0.00000
|
|
33 14D+1 0.39125 0.00000 -0.17541 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 6.73779 0.00000
|
|
35 14D+2 0.00000 -0.02545 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.46785
|
|
37 15D 0 0.00000 -0.42295 0.00000 0.00000 0.00000
|
|
38 15D+1 0.02513 0.00000 0.10974 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 -1.70605 0.00000
|
|
40 15D+2 0.00000 -0.24058 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 -0.02758
|
|
42 16F 0 0.00000 -0.29068 0.00000 0.00000 0.00000
|
|
43 16F+1 -0.01327 0.00000 -0.55007 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.20374 0.00000
|
|
45 16F+2 0.00000 -0.42378 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.03437
|
|
47 16F+3 0.00925 0.00000 -0.33437 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.62565 0.00000
|
|
49 17F 0 0.00000 0.35834 0.00000 0.00000 0.00000
|
|
50 17F+1 -0.12521 0.00000 1.07236 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 -0.88554 0.00000
|
|
52 17F+2 0.00000 0.87940 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 -0.01892
|
|
54 17F+3 -0.12546 0.00000 0.10292 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 -0.58801 0.00000
|
|
56 18F 0 0.00000 -0.14626 0.00000 0.00000 0.00000
|
|
57 18F+1 -0.65292 0.00000 -0.56104 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 -2.74032 0.00000
|
|
59 18F+2 0.00000 -0.46818 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.47016
|
|
61 18F+3 0.21964 0.00000 -0.17258 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 -0.54412 0.00000
|
|
63 19G 0 0.00000 0.43945 0.00000 0.00000 0.00000
|
|
64 19G+1 -0.41592 0.00000 -0.03109 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.42276 0.00000
|
|
66 19G+2 0.00000 0.42849 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.07648
|
|
68 19G+3 -0.36039 0.00000 -0.06062 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00084 0.00000
|
|
70 19G+4 0.00000 0.08754 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 -0.20478
|
|
72 20G 0 0.00000 -0.18978 0.00000 0.00000 0.00000
|
|
73 20G+1 0.59140 0.00000 -0.35705 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 -0.09028 0.00000
|
|
75 20G+2 0.00000 -0.35224 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.01094
|
|
77 20G+3 0.27302 0.00000 -0.08535 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 -0.15849 0.00000
|
|
79 20G+4 0.00000 -0.17612 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.08849
|
|
81 2 C 1S 0.00000 -0.00822 0.00000 0.00000 0.00000
|
|
82 2S 0.00000 0.02083 0.00000 0.00000 0.00000
|
|
83 3S 0.00000 0.79172 0.00000 0.00000 0.00000
|
|
84 4S 0.00000 -0.63682 0.00000 0.00000 0.00000
|
|
85 5S 0.00000 4.38493 0.00000 0.00000 0.00000
|
|
86 6S 0.00000 0.00783 0.00000 0.00000 0.00000
|
|
87 7PX -0.62985 0.00000 0.43625 0.00000 0.00000
|
|
88 7PY 0.00000 0.00000 0.00000 0.22202 0.00000
|
|
89 7PZ 0.00000 -0.18627 0.00000 0.00000 0.00000
|
|
90 8PX 1.12424 0.00000 -1.03069 0.00000 0.00000
|
|
91 8PY 0.00000 0.00000 0.00000 -0.54467 0.00000
|
|
92 8PZ 0.00000 -0.07539 0.00000 0.00000 0.00000
|
|
93 9PX 0.89234 0.00000 1.44593 0.00000 0.00000
|
|
94 9PY 0.00000 0.00000 0.00000 6.86028 0.00000
|
|
95 9PZ 0.00000 1.38060 0.00000 0.00000 0.00000
|
|
96 10PX -0.55766 0.00000 0.04952 0.00000 0.00000
|
|
97 10PY 0.00000 0.00000 0.00000 15.97435 0.00000
|
|
98 10PZ 0.00000 -0.26135 0.00000 0.00000 0.00000
|
|
99 11PX 0.00197 0.00000 0.01542 0.00000 0.00000
|
|
100 11PY 0.00000 0.00000 0.00000 -0.59902 0.00000
|
|
101 11PZ 0.00000 0.08530 0.00000 0.00000 0.00000
|
|
102 12D 0 0.00000 0.23967 0.00000 0.00000 0.00000
|
|
103 12D+1 -0.11786 0.00000 0.12406 0.00000 0.00000
|
|
104 12D-1 0.00000 0.00000 0.00000 -0.11006 0.00000
|
|
105 12D+2 0.00000 -0.30033 0.00000 0.00000 0.00000
|
|
106 12D-2 0.00000 0.00000 0.00000 0.00000 0.07413
|
|
107 13D 0 0.00000 -0.96130 0.00000 0.00000 0.00000
|
|
108 13D+1 0.07057 0.00000 -0.70743 0.00000 0.00000
|
|
109 13D-1 0.00000 0.00000 0.00000 0.28457 0.00000
|
|
110 13D+2 0.00000 0.16554 0.00000 0.00000 0.00000
|
|
111 13D-2 0.00000 0.00000 0.00000 0.00000 -0.18702
|
|
112 14D 0 0.00000 1.97806 0.00000 0.00000 0.00000
|
|
113 14D+1 -0.39125 0.00000 0.17541 0.00000 0.00000
|
|
114 14D-1 0.00000 0.00000 0.00000 6.73779 0.00000
|
|
115 14D+2 0.00000 -0.02545 0.00000 0.00000 0.00000
|
|
116 14D-2 0.00000 0.00000 0.00000 0.00000 0.46785
|
|
117 15D 0 0.00000 -0.42295 0.00000 0.00000 0.00000
|
|
118 15D+1 -0.02513 0.00000 -0.10974 0.00000 0.00000
|
|
119 15D-1 0.00000 0.00000 0.00000 -1.70605 0.00000
|
|
120 15D+2 0.00000 -0.24058 0.00000 0.00000 0.00000
|
|
121 15D-2 0.00000 0.00000 0.00000 0.00000 -0.02758
|
|
122 16F 0 0.00000 0.29068 0.00000 0.00000 0.00000
|
|
123 16F+1 -0.01327 0.00000 -0.55007 0.00000 0.00000
|
|
124 16F-1 0.00000 0.00000 0.00000 -0.20374 0.00000
|
|
125 16F+2 0.00000 0.42378 0.00000 0.00000 0.00000
|
|
126 16F-2 0.00000 0.00000 0.00000 0.00000 -0.03437
|
|
127 16F+3 0.00925 0.00000 -0.33437 0.00000 0.00000
|
|
128 16F-3 0.00000 0.00000 0.00000 -0.62565 0.00000
|
|
129 17F 0 0.00000 -0.35834 0.00000 0.00000 0.00000
|
|
130 17F+1 -0.12521 0.00000 1.07236 0.00000 0.00000
|
|
131 17F-1 0.00000 0.00000 0.00000 0.88554 0.00000
|
|
132 17F+2 0.00000 -0.87940 0.00000 0.00000 0.00000
|
|
133 17F-2 0.00000 0.00000 0.00000 0.00000 0.01892
|
|
134 17F+3 -0.12546 0.00000 0.10292 0.00000 0.00000
|
|
135 17F-3 0.00000 0.00000 0.00000 0.58801 0.00000
|
|
136 18F 0 0.00000 0.14626 0.00000 0.00000 0.00000
|
|
137 18F+1 -0.65292 0.00000 -0.56104 0.00000 0.00000
|
|
138 18F-1 0.00000 0.00000 0.00000 2.74032 0.00000
|
|
139 18F+2 0.00000 0.46818 0.00000 0.00000 0.00000
|
|
140 18F-2 0.00000 0.00000 0.00000 0.00000 -0.47016
|
|
141 18F+3 0.21964 0.00000 -0.17258 0.00000 0.00000
|
|
142 18F-3 0.00000 0.00000 0.00000 0.54412 0.00000
|
|
143 19G 0 0.00000 0.43945 0.00000 0.00000 0.00000
|
|
144 19G+1 0.41592 0.00000 0.03109 0.00000 0.00000
|
|
145 19G-1 0.00000 0.00000 0.00000 0.42276 0.00000
|
|
146 19G+2 0.00000 0.42849 0.00000 0.00000 0.00000
|
|
147 19G-2 0.00000 0.00000 0.00000 0.00000 0.07648
|
|
148 19G+3 0.36039 0.00000 0.06062 0.00000 0.00000
|
|
149 19G-3 0.00000 0.00000 0.00000 0.00084 0.00000
|
|
150 19G+4 0.00000 0.08754 0.00000 0.00000 0.00000
|
|
151 19G-4 0.00000 0.00000 0.00000 0.00000 -0.20478
|
|
152 20G 0 0.00000 -0.18978 0.00000 0.00000 0.00000
|
|
153 20G+1 -0.59140 0.00000 0.35705 0.00000 0.00000
|
|
154 20G-1 0.00000 0.00000 0.00000 -0.09028 0.00000
|
|
155 20G+2 0.00000 -0.35224 0.00000 0.00000 0.00000
|
|
156 20G-2 0.00000 0.00000 0.00000 0.00000 0.01094
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|
157 20G+3 -0.27302 0.00000 0.08535 0.00000 0.00000
|
|
158 20G-3 0.00000 0.00000 0.00000 -0.15849 0.00000
|
|
159 20G+4 0.00000 -0.17612 0.00000 0.00000 0.00000
|
|
160 20G-4 0.00000 0.00000 0.00000 0.00000 0.08849
|
|
161 3 H 1S 0.00000 -0.05387 0.00000 -0.01096 0.00000
|
|
162 2S 0.00000 1.04131 0.00000 0.03959 0.00000
|
|
163 3S 0.00000 -1.68576 0.00000 -1.29019 0.00000
|
|
164 4S 0.00000 -1.25459 0.00000 16.89567 0.00000
|
|
165 5S 0.00000 -0.00334 0.00000 -0.11076 0.00000
|
|
166 6PX 0.07103 0.00000 0.00720 0.00000 0.07961
|
|
167 6PY 0.00000 -0.08235 0.00000 0.02386 0.00000
|
|
168 6PZ 0.00000 -0.10822 0.00000 0.08430 0.00000
|
|
169 7PX -0.16202 0.00000 -0.16552 0.00000 -0.09333
|
|
170 7PY 0.00000 -0.12383 0.00000 -0.26056 0.00000
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|
171 7PZ 0.00000 0.17955 0.00000 -0.29579 0.00000
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|
172 8PX 0.05174 0.00000 -0.38725 0.00000 -0.17907
|
|
173 8PY 0.00000 0.93248 0.00000 -0.23942 0.00000
|
|
174 8PZ 0.00000 0.21365 0.00000 0.52206 0.00000
|
|
175 9PX 0.10201 0.00000 -0.07079 0.00000 0.08420
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176 9PY 0.00000 0.04651 0.00000 -2.45336 0.00000
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177 9PZ 0.00000 0.62084 0.00000 -1.93684 0.00000
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178 10D 0 0.00000 0.01099 0.00000 -0.08070 0.00000
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179 10D+1 -0.04023 0.00000 -0.05160 0.00000 -0.02145
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180 10D-1 0.00000 0.10154 0.00000 -0.05479 0.00000
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181 10D+2 0.00000 -0.06068 0.00000 -0.03298 0.00000
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182 10D-2 -0.03328 0.00000 0.01594 0.00000 -0.01897
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183 11D 0 0.00000 -0.39509 0.00000 0.13537 0.00000
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184 11D+1 0.14531 0.00000 -0.00960 0.00000 -0.00575
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185 11D-1 0.00000 -0.49706 0.00000 0.19364 0.00000
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186 11D+2 0.00000 0.08279 0.00000 0.11698 0.00000
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187 11D-2 0.24770 0.00000 0.27843 0.00000 0.01078
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188 12D 0 0.00000 -0.40153 0.00000 0.45139 0.00000
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189 12D+1 0.15614 0.00000 0.25526 0.00000 -0.11893
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190 12D-1 0.00000 -0.34440 0.00000 0.16066 0.00000
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|
191 12D+2 0.00000 0.07572 0.00000 0.36102 0.00000
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192 12D-2 0.11438 0.00000 0.02606 0.00000 -0.16244
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193 13F 0 0.00000 -0.03935 0.00000 0.15006 0.00000
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194 13F+1 -0.05366 0.00000 -0.11692 0.00000 -0.29967
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|
195 13F-1 0.00000 -0.04179 0.00000 0.17738 0.00000
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196 13F+2 0.00000 0.05996 0.00000 0.03812 0.00000
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|
197 13F-2 0.22638 0.00000 0.21893 0.00000 0.34458
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|
198 13F+3 -0.00104 0.00000 0.23658 0.00000 0.27819
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|
199 13F-3 0.00000 0.10500 0.00000 -0.06711 0.00000
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|
200 14F 0 0.00000 0.18051 0.00000 -0.10372 0.00000
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|
201 14F+1 -0.06249 0.00000 0.14475 0.00000 0.13894
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|
202 14F-1 0.00000 0.43244 0.00000 -0.25590 0.00000
|
|
203 14F+2 0.00000 -0.10506 0.00000 -0.06423 0.00000
|
|
204 14F-2 -0.19813 0.00000 -0.11628 0.00000 -0.11137
|
|
205 14F+3 0.14874 0.00000 0.00334 0.00000 -0.24309
|
|
206 14F-3 0.00000 0.01373 0.00000 -0.22961 0.00000
|
|
207 4 H 1S 0.00000 -0.05387 0.00000 0.01096 0.00000
|
|
208 2S 0.00000 1.04131 0.00000 -0.03959 0.00000
|
|
209 3S 0.00000 -1.68576 0.00000 1.29019 0.00000
|
|
210 4S 0.00000 -1.25459 0.00000 -16.89567 0.00000
|
|
211 5S 0.00000 -0.00334 0.00000 0.11076 0.00000
|
|
212 6PX 0.07103 0.00000 0.00720 0.00000 -0.07961
|
|
213 6PY 0.00000 0.08235 0.00000 0.02386 0.00000
|
|
214 6PZ 0.00000 -0.10822 0.00000 -0.08430 0.00000
|
|
215 7PX -0.16202 0.00000 -0.16552 0.00000 0.09333
|
|
216 7PY 0.00000 0.12383 0.00000 -0.26056 0.00000
|
|
217 7PZ 0.00000 0.17955 0.00000 0.29579 0.00000
|
|
218 8PX 0.05174 0.00000 -0.38725 0.00000 0.17907
|
|
219 8PY 0.00000 -0.93248 0.00000 -0.23942 0.00000
|
|
220 8PZ 0.00000 0.21365 0.00000 -0.52206 0.00000
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|
221 9PX 0.10201 0.00000 -0.07079 0.00000 -0.08420
|
|
222 9PY 0.00000 -0.04651 0.00000 -2.45336 0.00000
|
|
223 9PZ 0.00000 0.62084 0.00000 1.93684 0.00000
|
|
224 10D 0 0.00000 0.01099 0.00000 0.08070 0.00000
|
|
225 10D+1 -0.04023 0.00000 -0.05160 0.00000 0.02145
|
|
226 10D-1 0.00000 -0.10154 0.00000 -0.05479 0.00000
|
|
227 10D+2 0.00000 -0.06068 0.00000 0.03298 0.00000
|
|
228 10D-2 0.03328 0.00000 -0.01594 0.00000 -0.01897
|
|
229 11D 0 0.00000 -0.39509 0.00000 -0.13537 0.00000
|
|
230 11D+1 0.14531 0.00000 -0.00960 0.00000 0.00575
|
|
231 11D-1 0.00000 0.49706 0.00000 0.19364 0.00000
|
|
232 11D+2 0.00000 0.08279 0.00000 -0.11698 0.00000
|
|
233 11D-2 -0.24770 0.00000 -0.27843 0.00000 0.01078
|
|
234 12D 0 0.00000 -0.40153 0.00000 -0.45139 0.00000
|
|
235 12D+1 0.15614 0.00000 0.25526 0.00000 0.11893
|
|
236 12D-1 0.00000 0.34440 0.00000 0.16066 0.00000
|
|
237 12D+2 0.00000 0.07572 0.00000 -0.36102 0.00000
|
|
238 12D-2 -0.11438 0.00000 -0.02606 0.00000 -0.16244
|
|
239 13F 0 0.00000 -0.03935 0.00000 -0.15006 0.00000
|
|
240 13F+1 -0.05366 0.00000 -0.11692 0.00000 0.29967
|
|
241 13F-1 0.00000 0.04179 0.00000 0.17738 0.00000
|
|
242 13F+2 0.00000 0.05996 0.00000 -0.03812 0.00000
|
|
243 13F-2 -0.22638 0.00000 -0.21893 0.00000 0.34458
|
|
244 13F+3 -0.00104 0.00000 0.23658 0.00000 -0.27819
|
|
245 13F-3 0.00000 -0.10500 0.00000 -0.06711 0.00000
|
|
246 14F 0 0.00000 0.18051 0.00000 0.10372 0.00000
|
|
247 14F+1 -0.06249 0.00000 0.14475 0.00000 -0.13894
|
|
248 14F-1 0.00000 -0.43244 0.00000 -0.25590 0.00000
|
|
249 14F+2 0.00000 -0.10506 0.00000 0.06423 0.00000
|
|
250 14F-2 0.19813 0.00000 0.11628 0.00000 -0.11137
|
|
251 14F+3 0.14874 0.00000 0.00334 0.00000 0.24309
|
|
252 14F-3 0.00000 -0.01373 0.00000 -0.22961 0.00000
|
|
253 5 H 1S 0.00000 -0.05387 0.00000 0.01096 0.00000
|
|
254 2S 0.00000 1.04131 0.00000 -0.03959 0.00000
|
|
255 3S 0.00000 -1.68576 0.00000 1.29019 0.00000
|
|
256 4S 0.00000 -1.25459 0.00000 -16.89567 0.00000
|
|
257 5S 0.00000 -0.00334 0.00000 0.11076 0.00000
|
|
258 6PX 0.07103 0.00000 0.00720 0.00000 0.07961
|
|
259 6PY 0.00000 -0.08235 0.00000 -0.02386 0.00000
|
|
260 6PZ 0.00000 0.10822 0.00000 0.08430 0.00000
|
|
261 7PX -0.16202 0.00000 -0.16552 0.00000 -0.09333
|
|
262 7PY 0.00000 -0.12383 0.00000 0.26056 0.00000
|
|
263 7PZ 0.00000 -0.17955 0.00000 -0.29579 0.00000
|
|
264 8PX 0.05174 0.00000 -0.38725 0.00000 -0.17907
|
|
265 8PY 0.00000 0.93248 0.00000 0.23942 0.00000
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|
266 8PZ 0.00000 -0.21365 0.00000 0.52206 0.00000
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|
267 9PX 0.10201 0.00000 -0.07079 0.00000 0.08420
|
|
268 9PY 0.00000 0.04651 0.00000 2.45336 0.00000
|
|
269 9PZ 0.00000 -0.62084 0.00000 -1.93684 0.00000
|
|
270 10D 0 0.00000 0.01099 0.00000 0.08070 0.00000
|
|
271 10D+1 0.04023 0.00000 0.05160 0.00000 0.02145
|
|
272 10D-1 0.00000 -0.10154 0.00000 -0.05479 0.00000
|
|
273 10D+2 0.00000 -0.06068 0.00000 0.03298 0.00000
|
|
274 10D-2 -0.03328 0.00000 0.01594 0.00000 -0.01897
|
|
275 11D 0 0.00000 -0.39509 0.00000 -0.13537 0.00000
|
|
276 11D+1 -0.14531 0.00000 0.00960 0.00000 0.00575
|
|
277 11D-1 0.00000 0.49706 0.00000 0.19364 0.00000
|
|
278 11D+2 0.00000 0.08279 0.00000 -0.11698 0.00000
|
|
279 11D-2 0.24770 0.00000 0.27843 0.00000 0.01078
|
|
280 12D 0 0.00000 -0.40153 0.00000 -0.45139 0.00000
|
|
281 12D+1 -0.15614 0.00000 -0.25526 0.00000 0.11893
|
|
282 12D-1 0.00000 0.34440 0.00000 0.16066 0.00000
|
|
283 12D+2 0.00000 0.07572 0.00000 -0.36102 0.00000
|
|
284 12D-2 0.11438 0.00000 0.02606 0.00000 -0.16244
|
|
285 13F 0 0.00000 0.03935 0.00000 0.15006 0.00000
|
|
286 13F+1 -0.05366 0.00000 -0.11692 0.00000 -0.29967
|
|
287 13F-1 0.00000 -0.04179 0.00000 -0.17738 0.00000
|
|
288 13F+2 0.00000 -0.05996 0.00000 0.03812 0.00000
|
|
289 13F-2 -0.22638 0.00000 -0.21893 0.00000 -0.34458
|
|
290 13F+3 -0.00104 0.00000 0.23658 0.00000 0.27819
|
|
291 13F-3 0.00000 0.10500 0.00000 0.06711 0.00000
|
|
292 14F 0 0.00000 -0.18051 0.00000 -0.10372 0.00000
|
|
293 14F+1 -0.06249 0.00000 0.14475 0.00000 0.13894
|
|
294 14F-1 0.00000 0.43244 0.00000 0.25590 0.00000
|
|
295 14F+2 0.00000 0.10506 0.00000 -0.06423 0.00000
|
|
296 14F-2 0.19813 0.00000 0.11628 0.00000 0.11137
|
|
297 14F+3 0.14874 0.00000 0.00334 0.00000 -0.24309
|
|
298 14F-3 0.00000 0.01373 0.00000 0.22961 0.00000
|
|
299 6 H 1S 0.00000 -0.05387 0.00000 -0.01096 0.00000
|
|
300 2S 0.00000 1.04131 0.00000 0.03959 0.00000
|
|
301 3S 0.00000 -1.68576 0.00000 -1.29019 0.00000
|
|
302 4S 0.00000 -1.25459 0.00000 16.89567 0.00000
|
|
303 5S 0.00000 -0.00334 0.00000 -0.11076 0.00000
|
|
304 6PX 0.07103 0.00000 0.00720 0.00000 -0.07961
|
|
305 6PY 0.00000 0.08235 0.00000 -0.02386 0.00000
|
|
306 6PZ 0.00000 0.10822 0.00000 -0.08430 0.00000
|
|
307 7PX -0.16202 0.00000 -0.16552 0.00000 0.09333
|
|
308 7PY 0.00000 0.12383 0.00000 0.26056 0.00000
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|
309 7PZ 0.00000 -0.17955 0.00000 0.29579 0.00000
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|
310 8PX 0.05174 0.00000 -0.38725 0.00000 0.17907
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|
311 8PY 0.00000 -0.93248 0.00000 0.23942 0.00000
|
|
312 8PZ 0.00000 -0.21365 0.00000 -0.52206 0.00000
|
|
313 9PX 0.10201 0.00000 -0.07079 0.00000 -0.08420
|
|
314 9PY 0.00000 -0.04651 0.00000 2.45336 0.00000
|
|
315 9PZ 0.00000 -0.62084 0.00000 1.93684 0.00000
|
|
316 10D 0 0.00000 0.01099 0.00000 -0.08070 0.00000
|
|
317 10D+1 0.04023 0.00000 0.05160 0.00000 -0.02145
|
|
318 10D-1 0.00000 0.10154 0.00000 -0.05479 0.00000
|
|
319 10D+2 0.00000 -0.06068 0.00000 -0.03298 0.00000
|
|
320 10D-2 0.03328 0.00000 -0.01594 0.00000 -0.01897
|
|
321 11D 0 0.00000 -0.39509 0.00000 0.13537 0.00000
|
|
322 11D+1 -0.14531 0.00000 0.00960 0.00000 -0.00575
|
|
323 11D-1 0.00000 -0.49706 0.00000 0.19364 0.00000
|
|
324 11D+2 0.00000 0.08279 0.00000 0.11698 0.00000
|
|
325 11D-2 -0.24770 0.00000 -0.27843 0.00000 0.01078
|
|
326 12D 0 0.00000 -0.40153 0.00000 0.45139 0.00000
|
|
327 12D+1 -0.15614 0.00000 -0.25526 0.00000 -0.11893
|
|
328 12D-1 0.00000 -0.34440 0.00000 0.16066 0.00000
|
|
329 12D+2 0.00000 0.07572 0.00000 0.36102 0.00000
|
|
330 12D-2 -0.11438 0.00000 -0.02606 0.00000 -0.16244
|
|
331 13F 0 0.00000 0.03935 0.00000 -0.15006 0.00000
|
|
332 13F+1 -0.05366 0.00000 -0.11692 0.00000 0.29967
|
|
333 13F-1 0.00000 0.04179 0.00000 -0.17738 0.00000
|
|
334 13F+2 0.00000 -0.05996 0.00000 -0.03812 0.00000
|
|
335 13F-2 0.22638 0.00000 0.21893 0.00000 -0.34458
|
|
336 13F+3 -0.00104 0.00000 0.23658 0.00000 -0.27819
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|
337 13F-3 0.00000 -0.10500 0.00000 0.06711 0.00000
|
|
338 14F 0 0.00000 -0.18051 0.00000 0.10372 0.00000
|
|
339 14F+1 -0.06249 0.00000 0.14475 0.00000 -0.13894
|
|
340 14F-1 0.00000 -0.43244 0.00000 0.25590 0.00000
|
|
341 14F+2 0.00000 0.10506 0.00000 0.06423 0.00000
|
|
342 14F-2 -0.19813 0.00000 -0.11628 0.00000 0.11137
|
|
343 14F+3 0.14874 0.00000 0.00334 0.00000 0.24309
|
|
344 14F-3 0.00000 -0.01373 0.00000 0.22961 0.00000
|
|
256 257 258 259 260
|
|
(B2U)--V (AG)--V (B1U)--V (AU)--V (AG)--V
|
|
Eigenvalues -- 6.79954 6.84912 6.88184 6.93844 6.97922
|
|
1 1 C 1S 0.00000 -0.00350 0.00273 0.00000 0.01726
|
|
2 2S 0.00000 0.00550 -0.02694 0.00000 0.05299
|
|
3 3S 0.00000 0.57543 1.71868 0.00000 -0.71943
|
|
4 4S 0.00000 3.29753 -17.93516 0.00000 4.56095
|
|
5 5S 0.00000 4.66014 -0.91921 0.00000 1.92294
|
|
6 6S 0.00000 0.13373 0.03509 0.00000 0.21715
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY -0.05412 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.26458 0.28030 0.00000 0.34693
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY -0.02277 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 -2.07568 -0.65018 0.00000 -0.37694
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY -2.81329 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 6.46372 23.54104 0.00000 1.23126
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY -3.64455 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 4.28886 6.03151 0.00000 1.75294
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY -0.15437 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.51083 0.66510 0.00000 0.15266
|
|
22 12D 0 0.00000 -0.25511 0.48758 0.00000 -0.03602
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.34579 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 -0.18263 -0.25302 0.00000 0.65580
|
|
26 12D-2 0.00000 0.00000 0.00000 0.26473 0.00000
|
|
27 13D 0 0.00000 1.36794 -1.48287 0.00000 -0.30576
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 -1.06122 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 1.03295 0.64947 0.00000 -1.48995
|
|
31 13D-2 0.00000 0.00000 0.00000 -0.71506 0.00000
|
|
32 14D 0 0.00000 -1.22331 -8.64088 0.00000 -1.04874
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.06796 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 -0.87705 -7.65408 0.00000 -0.19986
|
|
36 14D-2 0.00000 0.00000 0.00000 1.82970 0.00000
|
|
37 15D 0 0.00000 -0.84855 -1.01599 0.00000 -1.04436
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 -0.76471 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 -0.24844 -1.58205 0.00000 -0.45627
|
|
41 15D-2 0.00000 0.00000 0.00000 -0.64624 0.00000
|
|
42 16F 0 0.00000 0.08133 0.31575 0.00000 -0.12622
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 -0.15892 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 -0.14397 -0.47592 0.00000 -0.26094
|
|
46 16F-2 0.00000 0.00000 0.00000 0.02064 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.08145 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.59070 0.88740 0.00000 -0.37149
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.47013 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 -0.61627 1.47300 0.00000 -0.39481
|
|
53 17F-2 0.00000 0.00000 0.00000 -1.52124 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.40133 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.09370 1.86136 0.00000 0.86203
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 -0.29473 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 -0.76414 2.08589 0.00000 0.40911
|
|
60 18F-2 0.00000 0.00000 0.00000 -0.23852 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.35021 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 -0.26279 -0.34607 0.00000 0.11698
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.03485 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 -0.37691 -0.52076 0.00000 -0.09159
|
|
67 19G-2 0.00000 0.00000 0.00000 -0.00950 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.33048 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 -0.07464 -0.39500 0.00000 0.26783
|
|
71 19G-4 0.00000 0.00000 0.00000 0.21830 0.00000
|
|
72 20G 0 0.00000 -0.86349 0.05450 0.00000 -0.31559
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.49793 0.00000 0.00000 0.00000 0.00000
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336 13F+3 0.00000 0.00000 0.00000 0.22074 0.00000
|
|
337 13F-3 0.17864 -0.15169 0.03067 0.00000 0.09910
|
|
338 14F 0 -0.17037 0.17074 -0.13878 0.00000 -0.17240
|
|
339 14F+1 0.00000 0.00000 0.00000 0.17535 0.00000
|
|
340 14F-1 0.16120 0.18966 -0.34786 0.00000 -0.09299
|
|
341 14F+2 -0.01406 -0.08732 0.24119 0.00000 -0.16279
|
|
342 14F-2 0.00000 0.00000 0.00000 0.11577 0.00000
|
|
343 14F+3 0.00000 0.00000 0.00000 -0.30721 0.00000
|
|
344 14F-3 -0.06840 0.09340 -0.00063 0.00000 -0.18388
|
|
261 262 263 264 265
|
|
(B3G)--V (B2G)--V (B3U)--V (B2U)--V (AG)--V
|
|
Eigenvalues -- 6.99635 7.00469 7.05722 7.07852 7.11349
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00620
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.05809
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.13037
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 8.59574
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 3.65968
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.13113
|
|
7 7PX 0.00000 0.19639 0.09369 0.00000 0.00000
|
|
8 7PY -0.22842 0.00000 0.00000 0.08952 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.43048
|
|
10 8PX 0.00000 -0.32137 -0.53022 0.00000 0.00000
|
|
11 8PY 0.18049 0.00000 0.00000 -0.78221 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 -1.99543
|
|
13 9PX 0.00000 -1.34400 1.84017 0.00000 0.00000
|
|
14 9PY -3.17794 0.00000 0.00000 8.43435 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 6.66346
|
|
16 10PX 0.00000 0.34166 0.79613 0.00000 0.00000
|
|
17 10PY 10.91940 0.00000 0.00000 8.65788 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 3.69388
|
|
19 11PX 0.00000 0.05710 0.03150 0.00000 0.00000
|
|
20 11PY 0.05451 0.00000 0.00000 0.35627 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.38088
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.10334
|
|
23 12D+1 0.00000 -0.02938 -0.35715 0.00000 0.00000
|
|
24 12D-1 0.26033 0.00000 0.00000 0.11854 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 -0.00303
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.90734
|
|
28 13D+1 0.00000 -0.10446 1.53105 0.00000 0.00000
|
|
29 13D-1 -1.21945 0.00000 0.00000 -0.33271 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.20760
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 -2.62040
|
|
33 14D+1 0.00000 2.33158 -0.59311 0.00000 0.00000
|
|
34 14D-1 3.75395 0.00000 0.00000 5.71736 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 -0.98568
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 -0.48846
|
|
38 15D+1 0.00000 -0.12221 -0.02712 0.00000 0.00000
|
|
39 15D-1 0.40611 0.00000 0.00000 2.59756 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 -0.05217
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 -0.07677
|
|
43 16F+1 0.00000 -0.02679 -0.26664 0.00000 0.00000
|
|
44 16F-1 -0.06086 0.00000 0.00000 -0.03429 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 -0.42368
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 -0.06001 -0.05635 0.00000 0.00000
|
|
48 16F-3 -0.01604 0.00000 0.00000 -0.29394 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 1.08235
|
|
50 17F+1 0.00000 -0.19831 0.85198 0.00000 0.00000
|
|
51 17F-1 0.38440 0.00000 0.00000 -0.58121 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 -0.04468
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.35559 -0.69652 0.00000 0.00000
|
|
55 17F-3 0.50098 0.00000 0.00000 -0.41655 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.26547
|
|
57 18F+1 0.00000 -0.22571 0.51134 0.00000 0.00000
|
|
58 18F-1 1.81740 0.00000 0.00000 1.21929 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 -0.13237
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 -1.07159 -0.16050 0.00000 0.00000
|
|
62 18F-3 -0.41069 0.00000 0.00000 0.00251 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 -0.19106
|
|
64 19G+1 0.00000 0.05720 -0.22615 0.00000 0.00000
|
|
65 19G-1 0.31970 0.00000 0.00000 -0.46130 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 -0.60438
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.47427 -0.41030 0.00000 0.00000
|
|
69 19G-3 0.23650 0.00000 0.00000 -0.21279 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 -0.29592
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 -0.18195
|
|
73 20G+1 0.00000 -0.25955 -0.51628 0.00000 0.00000
|
|
74 20G-1 -0.56254 0.00000 0.00000 0.48272 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.29482
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 -1.30782 -0.11667 0.00000 0.00000
|
|
78 20G-3 -0.92721 0.00000 0.00000 -0.07168 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.08599
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00620
|
|
82 2S 0.00000 0.00000 0.00000 0.00000 0.05809
|
|
83 3S 0.00000 0.00000 0.00000 0.00000 0.13037
|
|
84 4S 0.00000 0.00000 0.00000 0.00000 8.59574
|
|
85 5S 0.00000 0.00000 0.00000 0.00000 3.65968
|
|
86 6S 0.00000 0.00000 0.00000 0.00000 0.13113
|
|
87 7PX 0.00000 -0.19639 0.09369 0.00000 0.00000
|
|
88 7PY 0.22842 0.00000 0.00000 0.08952 0.00000
|
|
89 7PZ 0.00000 0.00000 0.00000 0.00000 -0.43048
|
|
90 8PX 0.00000 0.32137 -0.53022 0.00000 0.00000
|
|
91 8PY -0.18049 0.00000 0.00000 -0.78221 0.00000
|
|
92 8PZ 0.00000 0.00000 0.00000 0.00000 1.99543
|
|
93 9PX 0.00000 1.34400 1.84017 0.00000 0.00000
|
|
94 9PY 3.17794 0.00000 0.00000 8.43435 0.00000
|
|
95 9PZ 0.00000 0.00000 0.00000 0.00000 -6.66346
|
|
96 10PX 0.00000 -0.34166 0.79613 0.00000 0.00000
|
|
97 10PY -10.91940 0.00000 0.00000 8.65788 0.00000
|
|
98 10PZ 0.00000 0.00000 0.00000 0.00000 -3.69388
|
|
99 11PX 0.00000 -0.05710 0.03150 0.00000 0.00000
|
|
100 11PY -0.05451 0.00000 0.00000 0.35627 0.00000
|
|
101 11PZ 0.00000 0.00000 0.00000 0.00000 -0.38088
|
|
102 12D 0 0.00000 0.00000 0.00000 0.00000 -0.10334
|
|
103 12D+1 0.00000 -0.02938 0.35715 0.00000 0.00000
|
|
104 12D-1 0.26033 0.00000 0.00000 -0.11854 0.00000
|
|
105 12D+2 0.00000 0.00000 0.00000 0.00000 -0.00303
|
|
106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 13D 0 0.00000 0.00000 0.00000 0.00000 0.90734
|
|
108 13D+1 0.00000 -0.10446 -1.53105 0.00000 0.00000
|
|
109 13D-1 -1.21945 0.00000 0.00000 0.33271 0.00000
|
|
110 13D+2 0.00000 0.00000 0.00000 0.00000 0.20760
|
|
111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 14D 0 0.00000 0.00000 0.00000 0.00000 -2.62040
|
|
113 14D+1 0.00000 2.33158 0.59311 0.00000 0.00000
|
|
114 14D-1 3.75395 0.00000 0.00000 -5.71736 0.00000
|
|
115 14D+2 0.00000 0.00000 0.00000 0.00000 -0.98568
|
|
116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 15D 0 0.00000 0.00000 0.00000 0.00000 -0.48846
|
|
118 15D+1 0.00000 -0.12221 0.02712 0.00000 0.00000
|
|
119 15D-1 0.40611 0.00000 0.00000 -2.59756 0.00000
|
|
120 15D+2 0.00000 0.00000 0.00000 0.00000 -0.05217
|
|
121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 16F 0 0.00000 0.00000 0.00000 0.00000 0.07677
|
|
123 16F+1 0.00000 0.02679 -0.26664 0.00000 0.00000
|
|
124 16F-1 0.06086 0.00000 0.00000 -0.03429 0.00000
|
|
125 16F+2 0.00000 0.00000 0.00000 0.00000 0.42368
|
|
126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 16F+3 0.00000 0.06001 -0.05635 0.00000 0.00000
|
|
128 16F-3 0.01604 0.00000 0.00000 -0.29394 0.00000
|
|
129 17F 0 0.00000 0.00000 0.00000 0.00000 -1.08235
|
|
130 17F+1 0.00000 0.19831 0.85198 0.00000 0.00000
|
|
131 17F-1 -0.38440 0.00000 0.00000 -0.58121 0.00000
|
|
132 17F+2 0.00000 0.00000 0.00000 0.00000 0.04468
|
|
133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 17F+3 0.00000 -0.35559 -0.69652 0.00000 0.00000
|
|
135 17F-3 -0.50098 0.00000 0.00000 -0.41655 0.00000
|
|
136 18F 0 0.00000 0.00000 0.00000 0.00000 -0.26547
|
|
137 18F+1 0.00000 0.22571 0.51134 0.00000 0.00000
|
|
138 18F-1 -1.81740 0.00000 0.00000 1.21929 0.00000
|
|
139 18F+2 0.00000 0.00000 0.00000 0.00000 0.13237
|
|
140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 18F+3 0.00000 1.07159 -0.16050 0.00000 0.00000
|
|
142 18F-3 0.41069 0.00000 0.00000 0.00251 0.00000
|
|
143 19G 0 0.00000 0.00000 0.00000 0.00000 -0.19106
|
|
144 19G+1 0.00000 0.05720 0.22615 0.00000 0.00000
|
|
145 19G-1 0.31970 0.00000 0.00000 0.46130 0.00000
|
|
146 19G+2 0.00000 0.00000 0.00000 0.00000 -0.60438
|
|
147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 19G+3 0.00000 0.47427 0.41030 0.00000 0.00000
|
|
149 19G-3 0.23650 0.00000 0.00000 0.21279 0.00000
|
|
150 19G+4 0.00000 0.00000 0.00000 0.00000 -0.29592
|
|
151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 20G 0 0.00000 0.00000 0.00000 0.00000 -0.18195
|
|
153 20G+1 0.00000 -0.25955 0.51628 0.00000 0.00000
|
|
154 20G-1 -0.56254 0.00000 0.00000 -0.48272 0.00000
|
|
155 20G+2 0.00000 0.00000 0.00000 0.00000 0.29482
|
|
156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 20G+3 0.00000 -1.30782 0.11667 0.00000 0.00000
|
|
158 20G-3 -0.92721 0.00000 0.00000 0.07168 0.00000
|
|
159 20G+4 0.00000 0.00000 0.00000 0.00000 0.08599
|
|
160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 3 H 1S -0.06928 0.00000 0.00000 0.05355 0.03689
|
|
162 2S -0.27459 0.00000 0.00000 -0.76284 -0.12727
|
|
163 3S -0.23685 0.00000 0.00000 -8.58515 -4.40351
|
|
164 4S -8.93191 0.00000 0.00000 -8.11026 -1.33237
|
|
165 5S -0.12561 0.00000 0.00000 -0.33881 -0.04484
|
|
166 6PX 0.00000 -0.08229 -0.01354 0.00000 0.00000
|
|
167 6PY -0.06895 0.00000 0.00000 -0.14470 -0.11738
|
|
168 6PZ -0.01506 0.00000 0.00000 -0.12145 -0.05400
|
|
169 7PX 0.00000 -0.08381 -0.52664 0.00000 0.00000
|
|
170 7PY -0.26133 0.00000 0.00000 0.27231 0.57003
|
|
171 7PZ -0.25340 0.00000 0.00000 0.63780 -0.19593
|
|
172 8PX 0.00000 -1.13820 -1.07684 0.00000 0.00000
|
|
173 8PY -0.62925 0.00000 0.00000 1.58676 1.51123
|
|
174 8PZ -2.24987 0.00000 0.00000 0.16380 0.35859
|
|
175 9PX 0.00000 0.04091 -0.29338 0.00000 0.00000
|
|
176 9PY 1.19810 0.00000 0.00000 0.96421 0.30286
|
|
177 9PZ 1.09774 0.00000 0.00000 -0.30869 -0.19203
|
|
178 10D 0 0.01840 0.00000 0.00000 0.05058 -0.04774
|
|
179 10D+1 0.00000 -0.02084 -0.02471 0.00000 0.00000
|
|
180 10D-1 0.06334 0.00000 0.00000 0.04451 -0.00074
|
|
181 10D+2 -0.05998 0.00000 0.00000 0.04384 0.00660
|
|
182 10D-2 0.00000 0.03235 0.00154 0.00000 0.00000
|
|
183 11D 0 0.18710 0.00000 0.00000 -0.39114 0.58500
|
|
184 11D+1 0.00000 -0.17052 0.33789 0.00000 0.00000
|
|
185 11D-1 0.13143 0.00000 0.00000 -0.09558 0.33799
|
|
186 11D+2 -0.07918 0.00000 0.00000 -0.31039 0.38649
|
|
187 11D-2 0.00000 -0.10329 0.62721 0.00000 0.00000
|
|
188 12D 0 -0.16834 0.00000 0.00000 0.10637 0.32626
|
|
189 12D+1 0.00000 0.00102 0.27791 0.00000 0.00000
|
|
190 12D-1 -0.05116 0.00000 0.00000 -0.07499 0.14368
|
|
191 12D+2 -0.20407 0.00000 0.00000 -0.66009 0.04612
|
|
192 12D-2 0.00000 -0.26766 0.26655 0.00000 0.00000
|
|
193 13F 0 -0.10017 0.00000 0.00000 0.14410 -0.14474
|
|
194 13F+1 0.00000 0.38971 0.48760 0.00000 0.00000
|
|
195 13F-1 0.01333 0.00000 0.00000 0.01042 0.06332
|
|
196 13F+2 0.50635 0.00000 0.00000 0.26723 0.22451
|
|
197 13F-2 0.00000 -0.27253 -0.13730 0.00000 0.00000
|
|
198 13F+3 0.00000 -0.16530 0.09510 0.00000 0.00000
|
|
199 13F-3 -0.17075 0.00000 0.00000 -0.23124 -0.16616
|
|
200 14F 0 0.00324 0.00000 0.00000 -0.05094 0.05274
|
|
201 14F+1 0.00000 -0.06018 -0.20185 0.00000 0.00000
|
|
202 14F-1 0.18106 0.00000 0.00000 0.21258 -0.34131
|
|
203 14F+2 -0.46139 0.00000 0.00000 -0.09278 0.08877
|
|
204 14F-2 0.00000 0.24348 -0.11293 0.00000 0.00000
|
|
205 14F+3 0.00000 -0.21018 0.11440 0.00000 0.00000
|
|
206 14F-3 0.04932 0.00000 0.00000 0.41128 0.05837
|
|
207 4 H 1S 0.06928 0.00000 0.00000 -0.05355 0.03689
|
|
208 2S 0.27459 0.00000 0.00000 0.76284 -0.12727
|
|
209 3S 0.23685 0.00000 0.00000 8.58515 -4.40351
|
|
210 4S 8.93191 0.00000 0.00000 8.11026 -1.33237
|
|
211 5S 0.12561 0.00000 0.00000 0.33881 -0.04484
|
|
212 6PX 0.00000 -0.08229 -0.01354 0.00000 0.00000
|
|
213 6PY -0.06895 0.00000 0.00000 -0.14470 0.11738
|
|
214 6PZ 0.01506 0.00000 0.00000 0.12145 -0.05400
|
|
215 7PX 0.00000 -0.08381 -0.52664 0.00000 0.00000
|
|
216 7PY -0.26133 0.00000 0.00000 0.27231 -0.57003
|
|
217 7PZ 0.25340 0.00000 0.00000 -0.63780 -0.19593
|
|
218 8PX 0.00000 -1.13820 -1.07684 0.00000 0.00000
|
|
219 8PY -0.62925 0.00000 0.00000 1.58676 -1.51123
|
|
220 8PZ 2.24987 0.00000 0.00000 -0.16380 0.35859
|
|
221 9PX 0.00000 0.04091 -0.29338 0.00000 0.00000
|
|
222 9PY 1.19810 0.00000 0.00000 0.96421 -0.30286
|
|
223 9PZ -1.09774 0.00000 0.00000 0.30869 -0.19203
|
|
224 10D 0 -0.01840 0.00000 0.00000 -0.05058 -0.04774
|
|
225 10D+1 0.00000 -0.02084 -0.02471 0.00000 0.00000
|
|
226 10D-1 0.06334 0.00000 0.00000 0.04451 0.00074
|
|
227 10D+2 0.05998 0.00000 0.00000 -0.04384 0.00660
|
|
228 10D-2 0.00000 -0.03235 -0.00154 0.00000 0.00000
|
|
229 11D 0 -0.18710 0.00000 0.00000 0.39114 0.58500
|
|
230 11D+1 0.00000 -0.17052 0.33789 0.00000 0.00000
|
|
231 11D-1 0.13143 0.00000 0.00000 -0.09558 -0.33799
|
|
232 11D+2 0.07918 0.00000 0.00000 0.31039 0.38649
|
|
233 11D-2 0.00000 0.10329 -0.62721 0.00000 0.00000
|
|
234 12D 0 0.16834 0.00000 0.00000 -0.10637 0.32626
|
|
235 12D+1 0.00000 0.00102 0.27791 0.00000 0.00000
|
|
236 12D-1 -0.05116 0.00000 0.00000 -0.07499 -0.14368
|
|
237 12D+2 0.20407 0.00000 0.00000 0.66009 0.04612
|
|
238 12D-2 0.00000 0.26766 -0.26655 0.00000 0.00000
|
|
239 13F 0 0.10017 0.00000 0.00000 -0.14410 -0.14474
|
|
240 13F+1 0.00000 0.38971 0.48760 0.00000 0.00000
|
|
241 13F-1 0.01333 0.00000 0.00000 0.01042 -0.06332
|
|
242 13F+2 -0.50635 0.00000 0.00000 -0.26723 0.22451
|
|
243 13F-2 0.00000 0.27253 0.13730 0.00000 0.00000
|
|
244 13F+3 0.00000 -0.16530 0.09510 0.00000 0.00000
|
|
245 13F-3 -0.17075 0.00000 0.00000 -0.23124 0.16616
|
|
246 14F 0 -0.00324 0.00000 0.00000 0.05094 0.05274
|
|
247 14F+1 0.00000 -0.06018 -0.20185 0.00000 0.00000
|
|
248 14F-1 0.18106 0.00000 0.00000 0.21258 0.34131
|
|
249 14F+2 0.46139 0.00000 0.00000 0.09278 0.08877
|
|
250 14F-2 0.00000 -0.24348 0.11293 0.00000 0.00000
|
|
251 14F+3 0.00000 -0.21018 0.11440 0.00000 0.00000
|
|
252 14F-3 0.04932 0.00000 0.00000 0.41128 -0.05837
|
|
253 5 H 1S 0.06928 0.00000 0.00000 0.05355 0.03689
|
|
254 2S 0.27459 0.00000 0.00000 -0.76284 -0.12727
|
|
255 3S 0.23685 0.00000 0.00000 -8.58515 -4.40351
|
|
256 4S 8.93191 0.00000 0.00000 -8.11026 -1.33237
|
|
257 5S 0.12561 0.00000 0.00000 -0.33881 -0.04484
|
|
258 6PX 0.00000 0.08229 -0.01354 0.00000 0.00000
|
|
259 6PY 0.06895 0.00000 0.00000 -0.14470 -0.11738
|
|
260 6PZ -0.01506 0.00000 0.00000 0.12145 0.05400
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|
261 7PX 0.00000 0.08381 -0.52664 0.00000 0.00000
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|
262 7PY 0.26133 0.00000 0.00000 0.27231 0.57003
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|
263 7PZ -0.25340 0.00000 0.00000 -0.63780 0.19593
|
|
264 8PX 0.00000 1.13820 -1.07684 0.00000 0.00000
|
|
265 8PY 0.62925 0.00000 0.00000 1.58676 1.51123
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|
266 8PZ -2.24987 0.00000 0.00000 -0.16380 -0.35859
|
|
267 9PX 0.00000 -0.04091 -0.29338 0.00000 0.00000
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|
268 9PY -1.19810 0.00000 0.00000 0.96421 0.30286
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|
269 9PZ 1.09774 0.00000 0.00000 0.30869 0.19203
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|
270 10D 0 -0.01840 0.00000 0.00000 0.05058 -0.04774
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|
271 10D+1 0.00000 -0.02084 0.02471 0.00000 0.00000
|
|
272 10D-1 0.06334 0.00000 0.00000 -0.04451 0.00074
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|
273 10D+2 0.05998 0.00000 0.00000 0.04384 0.00660
|
|
274 10D-2 0.00000 -0.03235 0.00154 0.00000 0.00000
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|
275 11D 0 -0.18710 0.00000 0.00000 -0.39114 0.58500
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|
276 11D+1 0.00000 -0.17052 -0.33789 0.00000 0.00000
|
|
277 11D-1 0.13143 0.00000 0.00000 0.09558 -0.33799
|
|
278 11D+2 0.07918 0.00000 0.00000 -0.31039 0.38649
|
|
279 11D-2 0.00000 0.10329 0.62721 0.00000 0.00000
|
|
280 12D 0 0.16834 0.00000 0.00000 0.10637 0.32626
|
|
281 12D+1 0.00000 0.00102 -0.27791 0.00000 0.00000
|
|
282 12D-1 -0.05116 0.00000 0.00000 0.07499 -0.14368
|
|
283 12D+2 0.20407 0.00000 0.00000 -0.66009 0.04612
|
|
284 12D-2 0.00000 0.26766 0.26655 0.00000 0.00000
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|
285 13F 0 -0.10017 0.00000 0.00000 -0.14410 0.14474
|
|
286 13F+1 0.00000 -0.38971 0.48760 0.00000 0.00000
|
|
287 13F-1 -0.01333 0.00000 0.00000 0.01042 0.06332
|
|
288 13F+2 0.50635 0.00000 0.00000 -0.26723 -0.22451
|
|
289 13F-2 0.00000 -0.27253 0.13730 0.00000 0.00000
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|
290 13F+3 0.00000 0.16530 0.09510 0.00000 0.00000
|
|
291 13F-3 0.17075 0.00000 0.00000 -0.23124 -0.16616
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|
292 14F 0 0.00324 0.00000 0.00000 0.05094 -0.05274
|
|
293 14F+1 0.00000 0.06018 -0.20185 0.00000 0.00000
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|
294 14F-1 -0.18106 0.00000 0.00000 0.21258 -0.34131
|
|
295 14F+2 -0.46139 0.00000 0.00000 0.09278 -0.08877
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|
296 14F-2 0.00000 0.24348 0.11293 0.00000 0.00000
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|
297 14F+3 0.00000 0.21018 0.11440 0.00000 0.00000
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|
298 14F-3 -0.04932 0.00000 0.00000 0.41128 0.05837
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|
299 6 H 1S -0.06928 0.00000 0.00000 -0.05355 0.03689
|
|
300 2S -0.27459 0.00000 0.00000 0.76284 -0.12727
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|
301 3S -0.23685 0.00000 0.00000 8.58515 -4.40351
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|
302 4S -8.93191 0.00000 0.00000 8.11026 -1.33237
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|
303 5S -0.12561 0.00000 0.00000 0.33881 -0.04484
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|
304 6PX 0.00000 0.08229 -0.01354 0.00000 0.00000
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|
305 6PY 0.06895 0.00000 0.00000 -0.14470 0.11738
|
|
306 6PZ 0.01506 0.00000 0.00000 -0.12145 0.05400
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|
307 7PX 0.00000 0.08381 -0.52664 0.00000 0.00000
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|
308 7PY 0.26133 0.00000 0.00000 0.27231 -0.57003
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|
309 7PZ 0.25340 0.00000 0.00000 0.63780 0.19593
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|
310 8PX 0.00000 1.13820 -1.07684 0.00000 0.00000
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|
311 8PY 0.62925 0.00000 0.00000 1.58676 -1.51123
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|
312 8PZ 2.24987 0.00000 0.00000 0.16380 -0.35859
|
|
313 9PX 0.00000 -0.04091 -0.29338 0.00000 0.00000
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|
314 9PY -1.19810 0.00000 0.00000 0.96421 -0.30286
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|
315 9PZ -1.09774 0.00000 0.00000 -0.30869 0.19203
|
|
316 10D 0 0.01840 0.00000 0.00000 -0.05058 -0.04774
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|
317 10D+1 0.00000 -0.02084 0.02471 0.00000 0.00000
|
|
318 10D-1 0.06334 0.00000 0.00000 -0.04451 -0.00074
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|
319 10D+2 -0.05998 0.00000 0.00000 -0.04384 0.00660
|
|
320 10D-2 0.00000 0.03235 -0.00154 0.00000 0.00000
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|
321 11D 0 0.18710 0.00000 0.00000 0.39114 0.58500
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|
322 11D+1 0.00000 -0.17052 -0.33789 0.00000 0.00000
|
|
323 11D-1 0.13143 0.00000 0.00000 0.09558 0.33799
|
|
324 11D+2 -0.07918 0.00000 0.00000 0.31039 0.38649
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|
325 11D-2 0.00000 -0.10329 -0.62721 0.00000 0.00000
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|
326 12D 0 -0.16834 0.00000 0.00000 -0.10637 0.32626
|
|
327 12D+1 0.00000 0.00102 -0.27791 0.00000 0.00000
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|
328 12D-1 -0.05116 0.00000 0.00000 0.07499 0.14368
|
|
329 12D+2 -0.20407 0.00000 0.00000 0.66009 0.04612
|
|
330 12D-2 0.00000 -0.26766 -0.26655 0.00000 0.00000
|
|
331 13F 0 0.10017 0.00000 0.00000 0.14410 0.14474
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|
332 13F+1 0.00000 -0.38971 0.48760 0.00000 0.00000
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|
333 13F-1 -0.01333 0.00000 0.00000 0.01042 -0.06332
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|
334 13F+2 -0.50635 0.00000 0.00000 0.26723 -0.22451
|
|
335 13F-2 0.00000 0.27253 -0.13730 0.00000 0.00000
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336 13F+3 0.00000 0.16530 0.09510 0.00000 0.00000
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337 13F-3 0.17075 0.00000 0.00000 -0.23124 0.16616
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|
338 14F 0 -0.00324 0.00000 0.00000 -0.05094 -0.05274
|
|
339 14F+1 0.00000 0.06018 -0.20185 0.00000 0.00000
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|
340 14F-1 -0.18106 0.00000 0.00000 0.21258 0.34131
|
|
341 14F+2 0.46139 0.00000 0.00000 -0.09278 -0.08877
|
|
342 14F-2 0.00000 -0.24348 -0.11293 0.00000 0.00000
|
|
343 14F+3 0.00000 0.21018 0.11440 0.00000 0.00000
|
|
344 14F-3 -0.04932 0.00000 0.00000 0.41128 -0.05837
|
|
266 267 268 269 270
|
|
(B1U)--V (B2U)--V (B3G)--V (B1U)--V (AG)--V
|
|
Eigenvalues -- 7.18230 7.24819 7.27910 7.28646 7.30817
|
|
1 1 C 1S -0.01929 0.00000 0.00000 -0.01217 -0.00508
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|
2 2S 0.10730 0.00000 0.00000 0.03290 0.08303
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|
3 3S -1.18774 0.00000 0.00000 0.23152 -1.30392
|
|
4 4S 13.58728 0.00000 0.00000 7.47689 10.30470
|
|
5 5S 10.52485 0.00000 0.00000 -2.71959 3.37091
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|
6 6S 4.11075 0.00000 0.00000 -1.86204 -0.24672
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
8 7PY 0.00000 -0.00428 0.24829 0.00000 0.00000
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|
9 7PZ 0.17252 0.00000 0.00000 -0.13378 -0.53088
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|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
11 8PY 0.00000 -0.49195 -1.59274 0.00000 0.00000
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|
12 8PZ -0.46823 0.00000 0.00000 0.03925 1.90386
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
14 9PY 0.00000 -2.21409 22.02082 0.00000 0.00000
|
|
15 9PZ 6.29031 0.00000 0.00000 -6.70729 0.40370
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|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
17 10PY 0.00000 -3.39984 12.79503 0.00000 0.00000
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|
18 10PZ -1.17743 0.00000 0.00000 -2.19607 -1.16848
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
20 11PY 0.00000 0.04024 0.62127 0.00000 0.00000
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|
21 11PZ -0.73018 0.00000 0.00000 0.10021 -0.25769
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|
22 12D 0 0.12034 0.00000 0.00000 -0.33761 0.06737
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|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
24 12D-1 0.00000 0.53563 -0.14097 0.00000 0.00000
|
|
25 12D+2 0.55335 0.00000 0.00000 -0.25937 0.16703
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|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
27 13D 0 -0.46188 0.00000 0.00000 1.34075 -0.79097
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|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 -4.67309 0.24632 0.00000 0.00000
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|
30 13D+2 -2.35441 0.00000 0.00000 0.67149 -1.68631
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|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
32 14D 0 1.57393 0.00000 0.00000 2.89793 -0.98202
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 2.76789 6.59677 0.00000 0.00000
|
|
35 14D+2 0.14407 0.00000 0.00000 2.16491 -1.05547
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
37 15D 0 0.34606 0.00000 0.00000 0.97321 -0.69367
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
39 15D-1 0.00000 0.17154 -0.33085 0.00000 0.00000
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|
40 15D+2 -0.24192 0.00000 0.00000 1.15677 -0.44286
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.10389 0.00000 0.00000 -0.10809 -0.38422
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|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.11812 -0.06551 0.00000 0.00000
|
|
45 16F+2 -0.43425 0.00000 0.00000 -0.13482 -0.39990
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.57879 0.03461 0.00000 0.00000
|
|
49 17F 0 -1.47278 0.00000 0.00000 -0.01883 -0.14672
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 -2.08617 1.57047 0.00000 0.00000
|
|
52 17F+2 -0.98695 0.00000 0.00000 0.76539 0.33279
|
|
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
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|
55 17F-3 0.00000 -0.42402 -1.62095 0.00000 0.00000
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|
56 18F 0 1.23522 0.00000 0.00000 -1.18056 0.09230
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|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 -2.02782 0.52319 0.00000 0.00000
|
|
59 18F+2 0.46569 0.00000 0.00000 -0.14490 0.43118
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.03887 -0.56993 0.00000 0.00000
|
|
63 19G 0 -0.16381 0.00000 0.00000 0.40944 -0.26567
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
65 19G-1 0.00000 -0.03997 -0.65102 0.00000 0.00000
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|
66 19G+2 -0.39297 0.00000 0.00000 -0.00121 0.00534
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
69 19G-3 0.00000 0.48594 -1.05130 0.00000 0.00000
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|
70 19G+4 0.51217 0.00000 0.00000 -0.31158 0.35266
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
72 20G 0 0.80349 0.00000 0.00000 0.28290 0.87927
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|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
74 20G-1 0.00000 1.82922 -0.33180 0.00000 0.00000
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|
75 20G+2 0.49170 0.00000 0.00000 0.28234 0.62985
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|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 -0.39727 0.34692 0.00000 0.00000
|
|
79 20G+4 -0.69437 0.00000 0.00000 -0.02564 -0.13698
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 2 C 1S 0.01929 0.00000 0.00000 0.01217 -0.00508
|
|
82 2S -0.10730 0.00000 0.00000 -0.03290 0.08303
|
|
83 3S 1.18774 0.00000 0.00000 -0.23152 -1.30392
|
|
84 4S -13.58728 0.00000 0.00000 -7.47689 10.30470
|
|
85 5S -10.52485 0.00000 0.00000 2.71959 3.37091
|
|
86 6S -4.11075 0.00000 0.00000 1.86204 -0.24672
|
|
87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 7PY 0.00000 -0.00428 -0.24829 0.00000 0.00000
|
|
89 7PZ 0.17252 0.00000 0.00000 -0.13378 0.53088
|
|
90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 8PY 0.00000 -0.49195 1.59274 0.00000 0.00000
|
|
92 8PZ -0.46823 0.00000 0.00000 0.03925 -1.90386
|
|
93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 9PY 0.00000 -2.21409 -22.02082 0.00000 0.00000
|
|
95 9PZ 6.29031 0.00000 0.00000 -6.70729 -0.40370
|
|
96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 10PY 0.00000 -3.39984 -12.79503 0.00000 0.00000
|
|
98 10PZ -1.17743 0.00000 0.00000 -2.19607 1.16848
|
|
99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
100 11PY 0.00000 0.04024 -0.62127 0.00000 0.00000
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|
101 11PZ -0.73018 0.00000 0.00000 0.10021 0.25769
|
|
102 12D 0 -0.12034 0.00000 0.00000 0.33761 0.06737
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|
103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 12D-1 0.00000 -0.53563 -0.14097 0.00000 0.00000
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|
105 12D+2 -0.55335 0.00000 0.00000 0.25937 0.16703
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|
106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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107 13D 0 0.46188 0.00000 0.00000 -1.34075 -0.79097
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|
108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
109 13D-1 0.00000 4.67309 0.24632 0.00000 0.00000
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|
110 13D+2 2.35441 0.00000 0.00000 -0.67149 -1.68631
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|
111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
112 14D 0 -1.57393 0.00000 0.00000 -2.89793 -0.98202
|
|
113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 14D-1 0.00000 -2.76789 6.59677 0.00000 0.00000
|
|
115 14D+2 -0.14407 0.00000 0.00000 -2.16491 -1.05547
|
|
116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
117 15D 0 -0.34606 0.00000 0.00000 -0.97321 -0.69367
|
|
118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
119 15D-1 0.00000 -0.17154 -0.33085 0.00000 0.00000
|
|
120 15D+2 0.24192 0.00000 0.00000 -1.15677 -0.44286
|
|
121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 16F 0 0.10389 0.00000 0.00000 -0.10809 0.38422
|
|
123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
124 16F-1 0.00000 0.11812 0.06551 0.00000 0.00000
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|
125 16F+2 -0.43425 0.00000 0.00000 -0.13482 0.39990
|
|
126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
128 16F-3 0.00000 0.57879 -0.03461 0.00000 0.00000
|
|
129 17F 0 -1.47278 0.00000 0.00000 -0.01883 0.14672
|
|
130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 17F-1 0.00000 -2.08617 -1.57047 0.00000 0.00000
|
|
132 17F+2 -0.98695 0.00000 0.00000 0.76539 -0.33279
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|
133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
135 17F-3 0.00000 -0.42402 1.62095 0.00000 0.00000
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|
136 18F 0 1.23522 0.00000 0.00000 -1.18056 -0.09230
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|
137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
138 18F-1 0.00000 -2.02782 -0.52319 0.00000 0.00000
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|
139 18F+2 0.46569 0.00000 0.00000 -0.14490 -0.43118
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|
140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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142 18F-3 0.00000 0.03887 0.56993 0.00000 0.00000
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143 19G 0 0.16381 0.00000 0.00000 -0.40944 -0.26567
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144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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145 19G-1 0.00000 0.03997 -0.65102 0.00000 0.00000
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146 19G+2 0.39297 0.00000 0.00000 0.00121 0.00534
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147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
149 19G-3 0.00000 -0.48594 -1.05130 0.00000 0.00000
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|
150 19G+4 -0.51217 0.00000 0.00000 0.31158 0.35266
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|
151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
152 20G 0 -0.80349 0.00000 0.00000 -0.28290 0.87927
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|
153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
154 20G-1 0.00000 -1.82922 -0.33180 0.00000 0.00000
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|
155 20G+2 -0.49170 0.00000 0.00000 -0.28234 0.62985
|
|
156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
158 20G-3 0.00000 0.39727 0.34692 0.00000 0.00000
|
|
159 20G+4 0.69437 0.00000 0.00000 0.02564 -0.13698
|
|
160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 3 H 1S -0.04097 0.11776 0.06980 -0.01143 -0.23100
|
|
162 2S -0.70886 0.84934 -2.25028 1.15619 0.72308
|
|
163 3S -7.74759 4.77549 -17.51609 2.24869 -6.03509
|
|
164 4S -1.99097 4.10201 -8.18077 2.52466 -0.71867
|
|
165 5S 0.18545 0.01203 -0.42377 0.03182 0.04294
|
|
166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
167 6PY -0.12099 0.14078 -0.12658 0.01631 -0.40770
|
|
168 6PZ -0.04877 0.14960 -0.10163 0.00347 -0.08019
|
|
169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 7PY 1.22533 -1.61282 1.10625 -0.39812 0.92658
|
|
171 7PZ 0.93609 -0.71792 1.04267 -0.14244 0.96820
|
|
172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 8PY 3.96254 -2.55566 4.18947 0.20251 1.76835
|
|
174 8PZ 1.55088 -1.05753 2.74058 -0.50421 2.96483
|
|
175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
176 9PY 0.22043 -0.94031 0.87891 0.46198 -0.33099
|
|
177 9PZ 0.20514 -0.60951 1.26092 -0.50987 0.92936
|
|
178 10D 0 0.01887 -0.02774 0.03714 -0.01456 -0.04805
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179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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180 10D-1 -0.11556 0.06201 -0.12670 0.09214 0.00514
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181 10D+2 0.04613 -0.08038 0.13020 -0.06992 -0.01278
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182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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183 11D 0 0.05473 -0.79219 -0.32389 0.09393 -0.41175
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184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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185 11D-1 -0.58381 0.73444 -0.07863 -0.04924 -0.80780
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186 11D+2 0.26981 -0.64638 -0.20507 0.17651 0.38050
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187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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188 12D 0 -0.45940 0.16681 -0.16369 0.28738 -0.31860
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189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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190 12D-1 0.29777 0.04638 0.25292 -0.27758 -0.26856
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191 12D+2 0.15297 -0.26793 -0.33281 0.28069 -0.02949
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192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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193 13F 0 -0.33417 0.15893 -0.07922 -0.15559 0.05778
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194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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195 13F-1 0.15259 0.21650 0.20958 0.18099 0.24506
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196 13F+2 -0.09036 0.40595 -0.00910 0.41197 -0.15293
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197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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199 13F-3 -0.23239 0.13176 -0.19052 -0.08427 0.06982
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200 14F 0 0.34406 -0.00693 0.38140 0.09624 -0.02813
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201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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202 14F-1 0.11889 0.24072 -0.13737 -0.17636 0.01333
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203 14F+2 0.34462 -0.12198 0.31143 -0.23476 0.14060
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204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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206 14F-3 0.30160 -0.05011 0.37658 -0.02774 -0.01771
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207 4 H 1S -0.04097 -0.11776 -0.06980 -0.01143 -0.23100
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|
208 2S -0.70886 -0.84934 2.25028 1.15619 0.72308
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|
209 3S -7.74759 -4.77549 17.51609 2.24869 -6.03509
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210 4S -1.99097 -4.10201 8.18077 2.52466 -0.71867
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211 5S 0.18545 -0.01203 0.42377 0.03182 0.04294
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|
212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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213 6PY 0.12099 0.14078 -0.12658 -0.01631 0.40770
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|
214 6PZ -0.04877 -0.14960 0.10163 0.00347 -0.08019
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215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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216 7PY -1.22533 -1.61282 1.10625 0.39812 -0.92658
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|
217 7PZ 0.93609 0.71792 -1.04267 -0.14244 0.96820
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218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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219 8PY -3.96254 -2.55566 4.18947 -0.20251 -1.76835
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|
220 8PZ 1.55088 1.05753 -2.74058 -0.50421 2.96483
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221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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222 9PY -0.22043 -0.94031 0.87891 -0.46198 0.33099
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|
223 9PZ 0.20514 0.60951 -1.26092 -0.50987 0.92936
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224 10D 0 0.01887 0.02774 -0.03714 -0.01456 -0.04805
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225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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226 10D-1 0.11556 0.06201 -0.12670 -0.09214 -0.00514
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227 10D+2 0.04613 0.08038 -0.13020 -0.06992 -0.01278
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228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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229 11D 0 0.05473 0.79219 0.32389 0.09393 -0.41175
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230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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231 11D-1 0.58381 0.73444 -0.07863 0.04924 0.80780
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232 11D+2 0.26981 0.64638 0.20507 0.17651 0.38050
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233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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234 12D 0 -0.45940 -0.16681 0.16369 0.28738 -0.31860
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235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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236 12D-1 -0.29777 0.04638 0.25292 0.27758 0.26856
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237 12D+2 0.15297 0.26793 0.33281 0.28069 -0.02949
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238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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239 13F 0 -0.33417 -0.15893 0.07922 -0.15559 0.05778
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240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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241 13F-1 -0.15259 0.21650 0.20958 -0.18099 -0.24506
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242 13F+2 -0.09036 -0.40595 0.00910 0.41197 -0.15293
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243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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245 13F-3 0.23239 0.13176 -0.19052 0.08427 -0.06982
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|
246 14F 0 0.34406 0.00693 -0.38140 0.09624 -0.02813
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|
247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
248 14F-1 -0.11889 0.24072 -0.13737 0.17636 -0.01333
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|
249 14F+2 0.34462 0.12198 -0.31143 -0.23476 0.14060
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250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
252 14F-3 -0.30160 -0.05011 0.37658 0.02774 0.01771
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|
253 5 H 1S 0.04097 0.11776 -0.06980 0.01143 -0.23100
|
|
254 2S 0.70886 0.84934 2.25028 -1.15619 0.72308
|
|
255 3S 7.74759 4.77549 17.51609 -2.24869 -6.03509
|
|
256 4S 1.99097 4.10201 8.18077 -2.52466 -0.71867
|
|
257 5S -0.18545 0.01203 0.42377 -0.03182 0.04294
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|
258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
259 6PY 0.12099 0.14078 0.12658 -0.01631 -0.40770
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|
260 6PZ -0.04877 -0.14960 -0.10163 0.00347 0.08019
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261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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262 7PY -1.22533 -1.61282 -1.10625 0.39812 0.92658
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|
263 7PZ 0.93609 0.71792 1.04267 -0.14244 -0.96820
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264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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265 8PY -3.96254 -2.55566 -4.18947 -0.20251 1.76835
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|
266 8PZ 1.55088 1.05753 2.74058 -0.50421 -2.96483
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267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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268 9PY -0.22043 -0.94031 -0.87891 -0.46198 -0.33099
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|
269 9PZ 0.20514 0.60951 1.26092 -0.50987 -0.92936
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270 10D 0 -0.01887 -0.02774 -0.03714 0.01456 -0.04805
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271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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272 10D-1 -0.11556 -0.06201 -0.12670 0.09214 -0.00514
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273 10D+2 -0.04613 -0.08038 -0.13020 0.06992 -0.01278
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274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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275 11D 0 -0.05473 -0.79219 0.32389 -0.09393 -0.41175
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276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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277 11D-1 -0.58381 -0.73444 -0.07863 -0.04924 0.80780
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278 11D+2 -0.26981 -0.64638 0.20507 -0.17651 0.38050
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279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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280 12D 0 0.45940 0.16681 0.16369 -0.28738 -0.31860
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|
281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
282 12D-1 0.29777 -0.04638 0.25292 -0.27758 0.26856
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|
283 12D+2 -0.15297 -0.26793 0.33281 -0.28069 -0.02949
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284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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285 13F 0 -0.33417 -0.15893 -0.07922 -0.15559 -0.05778
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286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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287 13F-1 -0.15259 0.21650 -0.20958 -0.18099 0.24506
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|
288 13F+2 -0.09036 -0.40595 -0.00910 0.41197 0.15293
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|
289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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291 13F-3 0.23239 0.13176 0.19052 0.08427 0.06982
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|
292 14F 0 0.34406 0.00693 0.38140 0.09624 0.02813
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|
293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
294 14F-1 -0.11889 0.24072 0.13737 0.17636 0.01333
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|
295 14F+2 0.34462 0.12198 0.31143 -0.23476 -0.14060
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296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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298 14F-3 -0.30160 -0.05011 -0.37658 0.02774 -0.01771
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|
299 6 H 1S 0.04097 -0.11776 0.06980 0.01143 -0.23100
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|
300 2S 0.70886 -0.84934 -2.25028 -1.15619 0.72308
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|
301 3S 7.74759 -4.77549 -17.51609 -2.24869 -6.03509
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|
302 4S 1.99097 -4.10201 -8.18077 -2.52466 -0.71867
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|
303 5S -0.18545 -0.01203 -0.42377 -0.03182 0.04294
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304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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305 6PY -0.12099 0.14078 0.12658 0.01631 0.40770
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|
306 6PZ -0.04877 0.14960 0.10163 0.00347 0.08019
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307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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308 7PY 1.22533 -1.61282 -1.10625 -0.39812 -0.92658
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309 7PZ 0.93609 -0.71792 -1.04267 -0.14244 -0.96820
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310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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311 8PY 3.96254 -2.55566 -4.18947 0.20251 -1.76835
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312 8PZ 1.55088 -1.05753 -2.74058 -0.50421 -2.96483
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313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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314 9PY 0.22043 -0.94031 -0.87891 0.46198 0.33099
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|
315 9PZ 0.20514 -0.60951 -1.26092 -0.50987 -0.92936
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316 10D 0 -0.01887 0.02774 0.03714 0.01456 -0.04805
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317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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318 10D-1 0.11556 -0.06201 -0.12670 -0.09214 0.00514
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319 10D+2 -0.04613 0.08038 0.13020 0.06992 -0.01278
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320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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321 11D 0 -0.05473 0.79219 -0.32389 -0.09393 -0.41175
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322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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323 11D-1 0.58381 -0.73444 -0.07863 0.04924 -0.80780
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324 11D+2 -0.26981 0.64638 -0.20507 -0.17651 0.38050
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325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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326 12D 0 0.45940 -0.16681 -0.16369 -0.28738 -0.31860
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327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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328 12D-1 -0.29777 -0.04638 0.25292 0.27758 -0.26856
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329 12D+2 -0.15297 0.26793 -0.33281 -0.28069 -0.02949
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330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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331 13F 0 -0.33417 0.15893 0.07922 -0.15559 -0.05778
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|
332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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333 13F-1 0.15259 0.21650 -0.20958 0.18099 -0.24506
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334 13F+2 -0.09036 0.40595 0.00910 0.41197 0.15293
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335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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337 13F-3 -0.23239 0.13176 0.19052 -0.08427 -0.06982
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338 14F 0 0.34406 -0.00693 -0.38140 0.09624 0.02813
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339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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340 14F-1 0.11889 0.24072 0.13737 -0.17636 -0.01333
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341 14F+2 0.34462 -0.12198 -0.31143 -0.23476 -0.14060
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342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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344 14F-3 0.30160 -0.05011 -0.37658 -0.02774 0.01771
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|
271 272 273 274 275
|
|
(B2G)--V (AU)--V (B3G)--V (B3U)--V (B2U)--V
|
|
Eigenvalues -- 7.32746 7.43643 7.44900 7.46474 7.61544
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|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
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7 7PX -0.27803 0.00000 0.00000 -0.17101 0.00000
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8 7PY 0.00000 0.00000 0.44728 0.00000 0.74152
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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10 8PX 0.26766 0.00000 0.00000 0.20522 0.00000
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|
11 8PY 0.00000 0.00000 -0.77176 0.00000 -2.13396
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
13 9PX 8.30969 0.00000 0.00000 1.09118 0.00000
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14 9PY 0.00000 0.00000 -2.67788 0.00000 -0.71892
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|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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16 10PX 3.27026 0.00000 0.00000 0.72949 0.00000
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|
17 10PY 0.00000 0.00000 4.20639 0.00000 -2.54195
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.33452 0.00000 0.00000 0.05268 0.00000
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|
20 11PY 0.00000 0.00000 -0.61989 0.00000 0.20918
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
23 12D+1 0.17706 0.00000 0.00000 -0.80399 0.00000
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|
24 12D-1 0.00000 0.00000 -0.32607 0.00000 0.00455
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|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
26 12D-2 0.00000 -0.18480 0.00000 0.00000 0.00000
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|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
28 13D+1 -0.67263 0.00000 0.00000 1.12189 0.00000
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|
29 13D-1 0.00000 0.00000 0.87601 0.00000 -1.00780
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
31 13D-2 0.00000 -0.53152 0.00000 0.00000 0.00000
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|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
33 14D+1 -3.50883 0.00000 0.00000 0.19010 0.00000
|
|
34 14D-1 0.00000 0.00000 34.58324 0.00000 0.67364
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 4.92997 0.00000 0.00000 0.00000
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|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
38 15D+1 -0.47263 0.00000 0.00000 0.11956 0.00000
|
|
39 15D-1 0.00000 0.00000 2.31421 0.00000 0.85204
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
41 15D-2 0.00000 1.24490 0.00000 0.00000 0.00000
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|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
43 16F+1 -0.33958 0.00000 0.00000 -0.15252 0.00000
|
|
44 16F-1 0.00000 0.00000 0.35655 0.00000 -0.08272
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
46 16F-2 0.00000 0.58042 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00980 0.00000 0.00000 -0.16005 0.00000
|
|
48 16F-3 0.00000 0.00000 -0.32174 0.00000 -0.01746
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 1.74221 0.00000 0.00000 0.18522 0.00000
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|
51 17F-1 0.00000 0.00000 -3.05228 0.00000 0.11982
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 -2.93140 0.00000 0.00000 0.00000
|
|
54 17F+3 -0.94460 0.00000 0.00000 -0.45838 0.00000
|
|
55 17F-3 0.00000 0.00000 -0.02951 0.00000 -0.32072
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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57 18F+1 0.87566 0.00000 0.00000 0.90023 0.00000
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58 18F-1 0.00000 0.00000 -2.35344 0.00000 -2.04737
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59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
60 18F-2 0.00000 -2.60347 0.00000 0.00000 0.00000
|
|
61 18F+3 0.44135 0.00000 0.00000 0.38700 0.00000
|
|
62 18F-3 0.00000 0.00000 -1.92846 0.00000 0.08911
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|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
64 19G+1 -0.21745 0.00000 0.00000 0.13245 0.00000
|
|
65 19G-1 0.00000 0.00000 -0.29338 0.00000 0.26796
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 19G-2 0.00000 -0.66607 0.00000 0.00000 0.00000
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|
68 19G+3 -0.88973 0.00000 0.00000 -0.21883 0.00000
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|
69 19G-3 0.00000 0.00000 0.55105 0.00000 0.07280
|
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70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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71 19G-4 0.00000 0.58465 0.00000 0.00000 0.00000
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|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
73 20G+1 -0.47871 0.00000 0.00000 -0.29485 0.00000
|
|
74 20G-1 0.00000 0.00000 1.25094 0.00000 -0.06009
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
76 20G-2 0.00000 1.85583 0.00000 0.00000 0.00000
|
|
77 20G+3 0.10360 0.00000 0.00000 -0.07383 0.00000
|
|
78 20G-3 0.00000 0.00000 -1.26900 0.00000 -0.36882
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 -0.19831 0.00000 0.00000 0.00000
|
|
81 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
82 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 7PX 0.27803 0.00000 0.00000 -0.17101 0.00000
|
|
88 7PY 0.00000 0.00000 -0.44728 0.00000 0.74152
|
|
89 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 8PX -0.26766 0.00000 0.00000 0.20522 0.00000
|
|
91 8PY 0.00000 0.00000 0.77176 0.00000 -2.13396
|
|
92 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 9PX -8.30969 0.00000 0.00000 1.09118 0.00000
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154 20G-1 0.00000 0.00000 1.25094 0.00000 0.06009
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155 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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156 20G-2 0.00000 -1.85583 0.00000 0.00000 0.00000
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157 20G+3 0.10360 0.00000 0.00000 0.07383 0.00000
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158 20G-3 0.00000 0.00000 -1.26900 0.00000 0.36882
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159 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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160 20G-4 0.00000 0.19831 0.00000 0.00000 0.00000
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161 3 H 1S 0.00000 0.00000 0.04670 0.00000 0.19613
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162 2S 0.00000 0.00000 -0.02520 0.00000 -0.84411
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163 3S 0.00000 0.00000 -27.32397 0.00000 4.23071
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164 4S 0.00000 0.00000 -6.16850 0.00000 2.99151
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165 5S 0.00000 0.00000 0.36267 0.00000 -0.14296
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166 6PX 0.04779 0.01676 0.00000 0.00417 0.00000
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167 6PY 0.00000 0.00000 0.01455 0.00000 0.15758
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168 6PZ 0.00000 0.00000 0.03238 0.00000 0.14985
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169 7PX -0.76970 0.49898 0.00000 -0.32791 0.00000
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170 7PY 0.00000 0.00000 -0.34536 0.00000 -0.56886
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171 7PZ 0.00000 0.00000 0.07720 0.00000 -0.48786
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172 8PX -0.75887 0.37553 0.00000 -0.65640 0.00000
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173 8PY 0.00000 0.00000 5.71994 0.00000 -2.19225
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174 8PZ 0.00000 0.00000 0.87762 0.00000 -0.59957
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176 9PY 0.00000 0.00000 0.52604 0.00000 -0.82576
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177 9PZ 0.00000 0.00000 -0.19403 0.00000 -1.01828
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178 10D 0 0.00000 0.00000 -0.04558 0.00000 0.01710
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186 11D+2 0.00000 0.00000 -0.16510 0.00000 -0.33824
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187 11D-2 0.76657 -0.54305 0.00000 0.38366 0.00000
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188 12D 0 0.00000 0.00000 0.58528 0.00000 0.46904
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189 12D+1 0.23690 0.62229 0.00000 -0.18808 0.00000
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190 12D-1 0.00000 0.00000 0.46971 0.00000 0.25781
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191 12D+2 0.00000 0.00000 -0.36711 0.00000 -0.37223
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192 12D-2 0.48569 -0.12174 0.00000 0.61086 0.00000
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193 13F 0 0.00000 0.00000 -0.00751 0.00000 0.30146
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194 13F+1 0.16507 0.12498 0.00000 -0.15583 0.00000
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195 13F-1 0.00000 0.00000 0.26802 0.00000 0.14977
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196 13F+2 0.00000 0.00000 0.02247 0.00000 -0.06925
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197 13F-2 -0.12905 0.30765 0.00000 -0.08772 0.00000
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198 13F+3 -0.12831 -0.13130 0.00000 -0.25633 0.00000
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199 13F-3 0.00000 0.00000 -0.19366 0.00000 -0.22090
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200 14F 0 0.00000 0.00000 0.16450 0.00000 -0.14022
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201 14F+1 -0.08186 -0.21638 0.00000 0.10669 0.00000
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202 14F-1 0.00000 0.00000 0.20676 0.00000 -0.11034
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203 14F+2 0.00000 0.00000 0.05101 0.00000 0.17586
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204 14F-2 -0.19420 0.10784 0.00000 -0.08928 0.00000
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205 14F+3 0.27980 -0.08513 0.00000 0.29355 0.00000
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206 14F-3 0.00000 0.00000 0.31089 0.00000 0.07912
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207 4 H 1S 0.00000 0.00000 -0.04670 0.00000 -0.19613
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208 2S 0.00000 0.00000 0.02520 0.00000 0.84411
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209 3S 0.00000 0.00000 27.32397 0.00000 -4.23071
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210 4S 0.00000 0.00000 6.16850 0.00000 -2.99151
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211 5S 0.00000 0.00000 -0.36267 0.00000 0.14296
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212 6PX 0.04779 -0.01676 0.00000 0.00417 0.00000
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213 6PY 0.00000 0.00000 0.01455 0.00000 0.15758
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214 6PZ 0.00000 0.00000 -0.03238 0.00000 -0.14985
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215 7PX -0.76970 -0.49898 0.00000 -0.32791 0.00000
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216 7PY 0.00000 0.00000 -0.34536 0.00000 -0.56886
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217 7PZ 0.00000 0.00000 -0.07720 0.00000 0.48786
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218 8PX -0.75887 -0.37553 0.00000 -0.65640 0.00000
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219 8PY 0.00000 0.00000 5.71994 0.00000 -2.19225
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220 8PZ 0.00000 0.00000 -0.87762 0.00000 0.59957
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221 9PX -0.41225 0.72279 0.00000 -0.32558 0.00000
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222 9PY 0.00000 0.00000 0.52604 0.00000 -0.82576
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223 9PZ 0.00000 0.00000 0.19403 0.00000 1.01828
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224 10D 0 0.00000 0.00000 0.04558 0.00000 -0.01710
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225 10D+1 -0.04914 0.07245 0.00000 0.01037 0.00000
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226 10D-1 0.00000 0.00000 -0.04892 0.00000 -0.11127
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227 10D+2 0.00000 0.00000 -0.04125 0.00000 0.01505
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228 10D-2 0.08905 0.02221 0.00000 0.04390 0.00000
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229 11D 0 0.00000 0.00000 0.32651 0.00000 0.11993
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230 11D+1 0.47115 0.53088 0.00000 0.25992 0.00000
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231 11D-1 0.00000 0.00000 -0.06756 0.00000 0.65834
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232 11D+2 0.00000 0.00000 0.16510 0.00000 0.33824
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233 11D-2 -0.76657 -0.54305 0.00000 -0.38366 0.00000
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234 12D 0 0.00000 0.00000 -0.58528 0.00000 -0.46904
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235 12D+1 0.23690 -0.62229 0.00000 -0.18808 0.00000
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236 12D-1 0.00000 0.00000 0.46971 0.00000 0.25781
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237 12D+2 0.00000 0.00000 0.36711 0.00000 0.37223
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238 12D-2 -0.48569 -0.12174 0.00000 -0.61086 0.00000
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239 13F 0 0.00000 0.00000 0.00751 0.00000 -0.30146
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240 13F+1 0.16507 -0.12498 0.00000 -0.15583 0.00000
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241 13F-1 0.00000 0.00000 0.26802 0.00000 0.14977
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242 13F+2 0.00000 0.00000 -0.02247 0.00000 0.06925
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243 13F-2 0.12905 0.30765 0.00000 0.08772 0.00000
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244 13F+3 -0.12831 0.13130 0.00000 -0.25633 0.00000
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245 13F-3 0.00000 0.00000 -0.19366 0.00000 -0.22090
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246 14F 0 0.00000 0.00000 -0.16450 0.00000 0.14022
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247 14F+1 -0.08186 0.21638 0.00000 0.10669 0.00000
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248 14F-1 0.00000 0.00000 0.20676 0.00000 -0.11034
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249 14F+2 0.00000 0.00000 -0.05101 0.00000 -0.17586
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250 14F-2 0.19420 0.10784 0.00000 0.08928 0.00000
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251 14F+3 0.27980 0.08513 0.00000 0.29355 0.00000
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252 14F-3 0.00000 0.00000 0.31089 0.00000 0.07912
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253 5 H 1S 0.00000 0.00000 -0.04670 0.00000 0.19613
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254 2S 0.00000 0.00000 0.02520 0.00000 -0.84411
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255 3S 0.00000 0.00000 27.32397 0.00000 4.23071
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256 4S 0.00000 0.00000 6.16850 0.00000 2.99151
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257 5S 0.00000 0.00000 -0.36267 0.00000 -0.14296
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258 6PX -0.04779 -0.01676 0.00000 0.00417 0.00000
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259 6PY 0.00000 0.00000 -0.01455 0.00000 0.15758
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260 6PZ 0.00000 0.00000 0.03238 0.00000 -0.14985
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261 7PX 0.76970 -0.49898 0.00000 -0.32791 0.00000
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262 7PY 0.00000 0.00000 0.34536 0.00000 -0.56886
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263 7PZ 0.00000 0.00000 0.07720 0.00000 0.48786
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264 8PX 0.75887 -0.37553 0.00000 -0.65640 0.00000
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265 8PY 0.00000 0.00000 -5.71994 0.00000 -2.19225
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266 8PZ 0.00000 0.00000 0.87762 0.00000 0.59957
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267 9PX 0.41225 0.72279 0.00000 -0.32558 0.00000
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268 9PY 0.00000 0.00000 -0.52604 0.00000 -0.82576
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269 9PZ 0.00000 0.00000 -0.19403 0.00000 1.01828
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|
270 10D 0 0.00000 0.00000 0.04558 0.00000 0.01710
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271 10D+1 -0.04914 -0.07245 0.00000 -0.01037 0.00000
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|
272 10D-1 0.00000 0.00000 -0.04892 0.00000 0.11127
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273 10D+2 0.00000 0.00000 -0.04125 0.00000 -0.01505
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|
274 10D-2 0.08905 -0.02221 0.00000 -0.04390 0.00000
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|
275 11D 0 0.00000 0.00000 0.32651 0.00000 -0.11993
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|
276 11D+1 0.47115 -0.53088 0.00000 -0.25992 0.00000
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|
277 11D-1 0.00000 0.00000 -0.06756 0.00000 -0.65834
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|
278 11D+2 0.00000 0.00000 0.16510 0.00000 -0.33824
|
|
279 11D-2 -0.76657 0.54305 0.00000 0.38366 0.00000
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|
280 12D 0 0.00000 0.00000 -0.58528 0.00000 0.46904
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|
281 12D+1 0.23690 0.62229 0.00000 0.18808 0.00000
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|
282 12D-1 0.00000 0.00000 0.46971 0.00000 -0.25781
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|
283 12D+2 0.00000 0.00000 0.36711 0.00000 -0.37223
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284 12D-2 -0.48569 0.12174 0.00000 0.61086 0.00000
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|
285 13F 0 0.00000 0.00000 -0.00751 0.00000 -0.30146
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|
286 13F+1 -0.16507 -0.12498 0.00000 -0.15583 0.00000
|
|
287 13F-1 0.00000 0.00000 -0.26802 0.00000 0.14977
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|
288 13F+2 0.00000 0.00000 0.02247 0.00000 0.06925
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|
289 13F-2 -0.12905 0.30765 0.00000 0.08772 0.00000
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|
290 13F+3 0.12831 0.13130 0.00000 -0.25633 0.00000
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|
291 13F-3 0.00000 0.00000 0.19366 0.00000 -0.22090
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|
292 14F 0 0.00000 0.00000 0.16450 0.00000 0.14022
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|
293 14F+1 0.08186 0.21638 0.00000 0.10669 0.00000
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|
294 14F-1 0.00000 0.00000 -0.20676 0.00000 -0.11034
|
|
295 14F+2 0.00000 0.00000 0.05101 0.00000 -0.17586
|
|
296 14F-2 -0.19420 0.10784 0.00000 0.08928 0.00000
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|
297 14F+3 -0.27980 0.08513 0.00000 0.29355 0.00000
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|
298 14F-3 0.00000 0.00000 -0.31089 0.00000 0.07912
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299 6 H 1S 0.00000 0.00000 0.04670 0.00000 -0.19613
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300 2S 0.00000 0.00000 -0.02520 0.00000 0.84411
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|
301 3S 0.00000 0.00000 -27.32397 0.00000 -4.23071
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|
302 4S 0.00000 0.00000 -6.16850 0.00000 -2.99151
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|
303 5S 0.00000 0.00000 0.36267 0.00000 0.14296
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|
304 6PX -0.04779 0.01676 0.00000 0.00417 0.00000
|
|
305 6PY 0.00000 0.00000 -0.01455 0.00000 0.15758
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|
306 6PZ 0.00000 0.00000 -0.03238 0.00000 0.14985
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|
307 7PX 0.76970 0.49898 0.00000 -0.32791 0.00000
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|
308 7PY 0.00000 0.00000 0.34536 0.00000 -0.56886
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|
309 7PZ 0.00000 0.00000 -0.07720 0.00000 -0.48786
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|
310 8PX 0.75887 0.37553 0.00000 -0.65640 0.00000
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|
311 8PY 0.00000 0.00000 -5.71994 0.00000 -2.19225
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|
312 8PZ 0.00000 0.00000 -0.87762 0.00000 -0.59957
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|
313 9PX 0.41225 -0.72279 0.00000 -0.32558 0.00000
|
|
314 9PY 0.00000 0.00000 -0.52604 0.00000 -0.82576
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|
315 9PZ 0.00000 0.00000 0.19403 0.00000 -1.01828
|
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316 10D 0 0.00000 0.00000 -0.04558 0.00000 -0.01710
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317 10D+1 -0.04914 0.07245 0.00000 -0.01037 0.00000
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|
318 10D-1 0.00000 0.00000 -0.04892 0.00000 0.11127
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|
319 10D+2 0.00000 0.00000 0.04125 0.00000 0.01505
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320 10D-2 -0.08905 -0.02221 0.00000 0.04390 0.00000
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|
321 11D 0 0.00000 0.00000 -0.32651 0.00000 0.11993
|
|
322 11D+1 0.47115 0.53088 0.00000 -0.25992 0.00000
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|
323 11D-1 0.00000 0.00000 -0.06756 0.00000 -0.65834
|
|
324 11D+2 0.00000 0.00000 -0.16510 0.00000 0.33824
|
|
325 11D-2 0.76657 0.54305 0.00000 -0.38366 0.00000
|
|
326 12D 0 0.00000 0.00000 0.58528 0.00000 -0.46904
|
|
327 12D+1 0.23690 -0.62229 0.00000 0.18808 0.00000
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|
328 12D-1 0.00000 0.00000 0.46971 0.00000 -0.25781
|
|
329 12D+2 0.00000 0.00000 -0.36711 0.00000 0.37223
|
|
330 12D-2 0.48569 0.12174 0.00000 -0.61086 0.00000
|
|
331 13F 0 0.00000 0.00000 0.00751 0.00000 0.30146
|
|
332 13F+1 -0.16507 0.12498 0.00000 -0.15583 0.00000
|
|
333 13F-1 0.00000 0.00000 -0.26802 0.00000 0.14977
|
|
334 13F+2 0.00000 0.00000 -0.02247 0.00000 -0.06925
|
|
335 13F-2 0.12905 0.30765 0.00000 -0.08772 0.00000
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336 13F+3 0.12831 -0.13130 0.00000 -0.25633 0.00000
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|
337 13F-3 0.00000 0.00000 0.19366 0.00000 -0.22090
|
|
338 14F 0 0.00000 0.00000 -0.16450 0.00000 -0.14022
|
|
339 14F+1 0.08186 -0.21638 0.00000 0.10669 0.00000
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|
340 14F-1 0.00000 0.00000 -0.20676 0.00000 -0.11034
|
|
341 14F+2 0.00000 0.00000 -0.05101 0.00000 0.17586
|
|
342 14F-2 0.19420 0.10784 0.00000 -0.08928 0.00000
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|
343 14F+3 -0.27980 -0.08513 0.00000 0.29355 0.00000
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|
344 14F-3 0.00000 0.00000 -0.31089 0.00000 0.07912
|
|
276 277 278 279 280
|
|
(B1G)--V (AU)--V (B2G)--V (B1U)--V (B3G)--V
|
|
Eigenvalues -- 7.62662 7.74068 7.74931 7.75943 7.85965
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.00003 0.00000
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|
2 2S 0.00000 0.00000 0.00000 0.01914 0.00000
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|
3 3S 0.00000 0.00000 0.00000 -0.77086 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 13.95057 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 25.97971 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 6.30758 0.00000
|
|
7 7PX 0.00000 0.00000 0.00729 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 -0.15066
|
|
9 7PZ 0.00000 0.00000 0.00000 0.05248 0.00000
|
|
10 8PX 0.00000 0.00000 -0.06077 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 -0.09406
|
|
12 8PZ 0.00000 0.00000 0.00000 0.60153 0.00000
|
|
13 9PX 0.00000 0.00000 2.37666 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 7.59853
|
|
15 9PZ 0.00000 0.00000 0.00000 -17.12751 0.00000
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|
288 13F+2 0.00000 0.00000 0.00000 -0.07101 -0.00495
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|
289 13F-2 -0.03474 0.00761 0.19243 0.00000 0.00000
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|
290 13F+3 -0.01712 0.02624 -0.38584 0.00000 0.00000
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|
291 13F-3 0.00000 0.00000 0.00000 -0.13510 0.17050
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|
292 14F 0 0.00000 0.00000 0.00000 -0.10302 -0.10778
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|
293 14F+1 -0.13337 -0.02889 0.03260 0.00000 0.00000
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|
294 14F-1 0.00000 0.00000 0.00000 -0.29807 0.05346
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|
295 14F+2 0.00000 0.00000 0.00000 -0.15581 0.07423
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|
296 14F-2 0.35012 -0.24977 -0.02079 0.00000 0.00000
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|
297 14F+3 0.25740 -0.26562 0.20766 0.00000 0.00000
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|
298 14F-3 0.00000 0.00000 0.00000 0.08849 -0.19385
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299 6 H 1S 0.00000 0.00000 0.00000 0.08594 0.03403
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300 2S 0.00000 0.00000 0.00000 -1.12660 0.71076
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301 3S 0.00000 0.00000 0.00000 -1.31611 -5.63523
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|
302 4S 0.00000 0.00000 0.00000 -1.05171 -1.28248
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|
303 5S 0.00000 0.00000 0.00000 -0.49118 0.00745
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|
304 6PX 0.00529 -0.02239 0.08930 0.00000 0.00000
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|
305 6PY 0.00000 0.00000 0.00000 -0.09313 0.12807
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|
306 6PZ 0.00000 0.00000 0.00000 -0.13702 0.08915
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|
307 7PX 0.47895 -0.50971 -0.01529 0.00000 0.00000
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|
308 7PY 0.00000 0.00000 0.00000 -0.07583 -0.80625
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|
309 7PZ 0.00000 0.00000 0.00000 0.13364 0.15124
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|
310 8PX 0.84934 -1.26000 0.37726 0.00000 0.00000
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311 8PY 0.00000 0.00000 0.00000 -0.36674 -3.21306
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312 8PZ 0.00000 0.00000 0.00000 -1.42020 -0.74993
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313 9PX 0.60684 -0.71828 -0.15987 0.00000 0.00000
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314 9PY 0.00000 0.00000 0.00000 0.33728 -0.52225
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315 9PZ 0.00000 0.00000 0.00000 -0.35678 -0.15549
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316 10D 0 0.00000 0.00000 0.00000 -0.05023 -0.10952
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317 10D+1 -0.01258 0.03050 -0.03788 0.00000 0.00000
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318 10D-1 0.00000 0.00000 0.00000 -0.10692 0.08843
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319 10D+2 0.00000 0.00000 0.00000 0.05306 -0.05190
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320 10D-2 -0.05966 0.03353 0.03522 0.00000 0.00000
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|
321 11D 0 0.00000 0.00000 0.00000 0.15363 0.13477
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322 11D+1 0.50302 -0.48195 -0.17351 0.00000 0.00000
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|
323 11D-1 0.00000 0.00000 0.00000 0.43515 0.05411
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324 11D+2 0.00000 0.00000 0.00000 -0.06660 0.58196
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325 11D-2 0.67605 -0.73063 0.10261 0.00000 0.00000
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326 12D 0 0.00000 0.00000 0.00000 -0.17824 0.37604
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327 12D+1 0.58859 -0.28679 0.28180 0.00000 0.00000
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328 12D-1 0.00000 0.00000 0.00000 0.18350 -0.36869
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329 12D+2 0.00000 0.00000 0.00000 -0.05817 0.00339
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|
330 12D-2 0.42716 -0.54407 -0.37083 0.00000 0.00000
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|
331 13F 0 0.00000 0.00000 0.00000 -0.06443 -0.48173
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|
332 13F+1 -0.04374 -0.22857 -0.29628 0.00000 0.00000
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|
333 13F-1 0.00000 0.00000 0.00000 -0.10465 0.10535
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|
334 13F+2 0.00000 0.00000 0.00000 -0.07101 0.00495
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|
335 13F-2 -0.03474 0.00761 -0.19243 0.00000 0.00000
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336 13F+3 0.01712 -0.02624 -0.38584 0.00000 0.00000
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337 13F-3 0.00000 0.00000 0.00000 0.13510 0.17050
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|
338 14F 0 0.00000 0.00000 0.00000 -0.10302 0.10778
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|
339 14F+1 0.13337 0.02889 0.03260 0.00000 0.00000
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|
340 14F-1 0.00000 0.00000 0.00000 0.29807 0.05346
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|
341 14F+2 0.00000 0.00000 0.00000 -0.15581 -0.07423
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|
342 14F-2 0.35012 -0.24977 0.02079 0.00000 0.00000
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|
343 14F+3 -0.25740 0.26562 0.20766 0.00000 0.00000
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|
344 14F-3 0.00000 0.00000 0.00000 -0.08849 -0.19385
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|
281 282 283 284 285
|
|
(B3U)--V (B2G)--V (AG)--V (B1U)--V (B1U)--V
|
|
Eigenvalues -- 7.95894 7.98016 8.00046 8.01197 8.14174
|
|
1 1 C 1S 0.00000 0.00000 -0.04721 -0.00440 0.03765
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|
2 2S 0.00000 0.00000 0.11734 -0.00690 -0.09868
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|
3 3S 0.00000 0.00000 0.41702 -1.26530 -1.76772
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|
4 4S 0.00000 0.00000 7.76298 8.55248 2.28458
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|
5 5S 0.00000 0.00000 1.18001 9.15808 14.07508
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|
6 6S 0.00000 0.00000 0.23342 -1.35878 3.67035
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|
7 7PX 0.17632 -0.06206 0.00000 0.00000 0.00000
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|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
9 7PZ 0.00000 0.00000 -0.04649 -0.53063 0.07045
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|
10 8PX -0.55986 0.16865 0.00000 0.00000 0.00000
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|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
12 8PZ 0.00000 0.00000 0.70908 2.22041 -0.42684
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|
13 9PX 0.97086 -1.63312 0.00000 0.00000 0.00000
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14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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15 9PZ 0.00000 0.00000 0.27637 -3.94319 3.75884
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|
16 10PX 0.37737 -1.67016 0.00000 0.00000 0.00000
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|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
18 10PZ 0.00000 0.00000 -0.48151 5.17530 -3.82446
|
|
19 11PX 0.01547 -0.02899 0.00000 0.00000 0.00000
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|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
21 11PZ 0.00000 0.00000 -0.07050 0.47219 -0.47835
|
|
22 12D 0 0.00000 0.00000 0.21056 0.13879 -0.59127
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|
23 12D+1 0.43559 -0.91560 0.00000 0.00000 0.00000
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|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
25 12D+2 0.00000 0.00000 -0.07827 0.28800 0.22974
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|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
27 13D 0 0.00000 0.00000 -0.66020 -0.24548 0.39161
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|
28 13D+1 -0.15920 2.35363 0.00000 0.00000 0.00000
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|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 13D+2 0.00000 0.00000 -1.01571 -1.02894 -0.77051
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|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 14D 0 0.00000 0.00000 -1.10311 6.82665 1.39084
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|
33 14D+1 0.53859 2.26787 0.00000 0.00000 0.00000
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|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
35 14D+2 0.00000 0.00000 0.00062 5.26179 -1.12195
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 -0.03373 1.49841 0.87158
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|
38 15D+1 0.17076 0.57011 0.00000 0.00000 0.00000
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|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
40 15D+2 0.00000 0.00000 0.12763 1.50287 -0.21992
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.02467 -0.64877 0.20518
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|
43 16F+1 -0.51268 0.40662 0.00000 0.00000 0.00000
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|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
45 16F+2 0.00000 0.00000 -0.40390 -0.10017 0.05940
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
47 16F+3 -0.14887 0.17492 0.00000 0.00000 0.00000
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|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
49 17F 0 0.00000 0.00000 0.38467 1.61546 -0.07982
|
|
50 17F+1 0.35963 -1.17176 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
52 17F+2 0.00000 0.00000 0.59674 0.92253 0.13151
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|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
54 17F+3 -0.29593 -0.51041 0.00000 0.00000 0.00000
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|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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56 18F 0 0.00000 0.00000 0.24653 -1.08982 -0.23751
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57 18F+1 0.03415 -0.41247 0.00000 0.00000 0.00000
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|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
59 18F+2 0.00000 0.00000 0.47997 -3.15617 -0.18137
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|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
61 18F+3 -0.06253 0.22367 0.00000 0.00000 0.00000
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|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
63 19G 0 0.00000 0.00000 0.14562 -0.19219 -0.44252
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|
64 19G+1 -0.53906 -0.06182 0.00000 0.00000 0.00000
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|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 19G+2 0.00000 0.00000 0.10983 -0.46170 -0.15269
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 19G+3 0.01329 -0.29093 0.00000 0.00000 0.00000
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|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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70 19G+4 0.00000 0.00000 0.53039 -0.17683 0.10329
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|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
72 20G 0 0.00000 0.00000 0.42444 -0.98763 -0.22970
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|
73 20G+1 -0.05355 0.47208 0.00000 0.00000 0.00000
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|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 20G+2 0.00000 0.00000 0.38010 -0.80492 -0.95886
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|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
77 20G+3 -0.17200 -0.14680 0.00000 0.00000 0.00000
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|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
79 20G+4 0.00000 0.00000 -0.09177 -0.48108 -0.34874
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 2 C 1S 0.00000 0.00000 -0.04721 0.00440 -0.03765
|
|
82 2S 0.00000 0.00000 0.11734 0.00690 0.09868
|
|
83 3S 0.00000 0.00000 0.41702 1.26530 1.76772
|
|
84 4S 0.00000 0.00000 7.76298 -8.55248 -2.28458
|
|
85 5S 0.00000 0.00000 1.18001 -9.15808 -14.07508
|
|
86 6S 0.00000 0.00000 0.23342 1.35878 -3.67035
|
|
87 7PX 0.17632 0.06206 0.00000 0.00000 0.00000
|
|
88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
89 7PZ 0.00000 0.00000 0.04649 -0.53063 0.07045
|
|
90 8PX -0.55986 -0.16865 0.00000 0.00000 0.00000
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|
91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 8PZ 0.00000 0.00000 -0.70908 2.22041 -0.42684
|
|
93 9PX 0.97086 1.63312 0.00000 0.00000 0.00000
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|
94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 9PZ 0.00000 0.00000 -0.27637 -3.94319 3.75884
|
|
96 10PX 0.37737 1.67016 0.00000 0.00000 0.00000
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|
97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 10PZ 0.00000 0.00000 0.48151 5.17530 -3.82446
|
|
99 11PX 0.01547 0.02899 0.00000 0.00000 0.00000
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|
100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
101 11PZ 0.00000 0.00000 0.07050 0.47219 -0.47835
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|
102 12D 0 0.00000 0.00000 0.21056 -0.13879 0.59127
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|
103 12D+1 -0.43559 -0.91560 0.00000 0.00000 0.00000
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|
104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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105 12D+2 0.00000 0.00000 -0.07827 -0.28800 -0.22974
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|
106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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107 13D 0 0.00000 0.00000 -0.66020 0.24548 -0.39161
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|
108 13D+1 0.15920 2.35363 0.00000 0.00000 0.00000
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|
109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
110 13D+2 0.00000 0.00000 -1.01571 1.02894 0.77051
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|
111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
112 14D 0 0.00000 0.00000 -1.10311 -6.82665 -1.39084
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|
113 14D+1 -0.53859 2.26787 0.00000 0.00000 0.00000
|
|
114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
115 14D+2 0.00000 0.00000 0.00062 -5.26179 1.12195
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|
116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
117 15D 0 0.00000 0.00000 -0.03373 -1.49841 -0.87158
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|
118 15D+1 -0.17076 0.57011 0.00000 0.00000 0.00000
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|
119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
120 15D+2 0.00000 0.00000 0.12763 -1.50287 0.21992
|
|
121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
122 16F 0 0.00000 0.00000 -0.02467 -0.64877 0.20518
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|
123 16F+1 -0.51268 -0.40662 0.00000 0.00000 0.00000
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|
124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
125 16F+2 0.00000 0.00000 0.40390 -0.10017 0.05940
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|
126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
127 16F+3 -0.14887 -0.17492 0.00000 0.00000 0.00000
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|
128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
129 17F 0 0.00000 0.00000 -0.38467 1.61546 -0.07982
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|
130 17F+1 0.35963 1.17176 0.00000 0.00000 0.00000
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|
131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
132 17F+2 0.00000 0.00000 -0.59674 0.92253 0.13151
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|
133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
134 17F+3 -0.29593 0.51041 0.00000 0.00000 0.00000
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|
135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
136 18F 0 0.00000 0.00000 -0.24653 -1.08982 -0.23751
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|
137 18F+1 0.03415 0.41247 0.00000 0.00000 0.00000
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|
138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
139 18F+2 0.00000 0.00000 -0.47997 -3.15617 -0.18137
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|
140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
141 18F+3 -0.06253 -0.22367 0.00000 0.00000 0.00000
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|
142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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143 19G 0 0.00000 0.00000 0.14562 0.19219 0.44252
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144 19G+1 0.53906 -0.06182 0.00000 0.00000 0.00000
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|
145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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146 19G+2 0.00000 0.00000 0.10983 0.46170 0.15269
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|
147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
148 19G+3 -0.01329 -0.29093 0.00000 0.00000 0.00000
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|
149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
150 19G+4 0.00000 0.00000 0.53039 0.17683 -0.10329
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|
151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
152 20G 0 0.00000 0.00000 0.42444 0.98763 0.22970
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|
153 20G+1 0.05355 0.47208 0.00000 0.00000 0.00000
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|
154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
155 20G+2 0.00000 0.00000 0.38010 0.80492 0.95886
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|
156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
157 20G+3 0.17200 -0.14680 0.00000 0.00000 0.00000
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|
158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
159 20G+4 0.00000 0.00000 -0.09177 0.48108 0.34874
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|
160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
161 3 H 1S 0.00000 0.00000 0.08950 -0.12226 -0.06347
|
|
162 2S 0.00000 0.00000 0.65827 0.55810 -0.63791
|
|
163 3S 0.00000 0.00000 -3.20703 -1.10523 -3.08494
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|
164 4S 0.00000 0.00000 -0.91815 -3.24941 0.64334
|
|
165 5S 0.00000 0.00000 -0.05071 -0.25866 0.10575
|
|
166 6PX -0.00557 0.07945 0.00000 0.00000 0.00000
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167 6PY 0.00000 0.00000 0.16223 -0.23000 -0.28613
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168 6PZ 0.00000 0.00000 0.06509 -0.17783 0.08253
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169 7PX -0.15990 -0.40318 0.00000 0.00000 0.00000
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170 7PY 0.00000 0.00000 -0.05375 0.97364 0.85778
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171 7PZ 0.00000 0.00000 0.45007 -0.13496 -0.34494
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172 8PX -0.49743 -0.63168 0.00000 0.00000 0.00000
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173 8PY 0.00000 0.00000 1.84306 1.67150 0.65688
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174 8PZ 0.00000 0.00000 2.29098 -3.26352 -0.77280
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175 9PX -0.14582 -0.30850 0.00000 0.00000 0.00000
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176 9PY 0.00000 0.00000 0.36284 1.93185 -0.05295
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177 9PZ 0.00000 0.00000 0.42088 -0.52589 -0.82216
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178 10D 0 0.00000 0.00000 0.02595 -0.11299 -0.08258
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179 10D+1 -0.09840 -0.03839 0.00000 0.00000 0.00000
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180 10D-1 0.00000 0.00000 0.10272 -0.01595 -0.15526
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181 10D+2 0.00000 0.00000 -0.05645 -0.08530 0.00272
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182 10D-2 -0.03945 -0.04572 0.00000 0.00000 0.00000
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183 11D 0 0.00000 0.00000 -0.53168 0.67865 0.32734
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184 11D+1 0.24168 0.20097 0.00000 0.00000 0.00000
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185 11D-1 0.00000 0.00000 -0.65345 -0.25369 0.23672
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186 11D+2 0.00000 0.00000 0.47808 0.58051 -0.02746
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187 11D-2 0.09624 0.45325 0.00000 0.00000 0.00000
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188 12D 0 0.00000 0.00000 -0.08760 0.12808 0.41704
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189 12D+1 -0.11016 0.27936 0.00000 0.00000 0.00000
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190 12D-1 0.00000 0.00000 -0.41102 0.06097 0.32339
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191 12D+2 0.00000 0.00000 0.09458 0.45546 0.01043
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192 12D-2 0.14497 0.29695 0.00000 0.00000 0.00000
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193 13F 0 0.00000 0.00000 0.31323 -0.21335 0.15942
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194 13F+1 -0.14931 0.26562 0.00000 0.00000 0.00000
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195 13F-1 0.00000 0.00000 0.22440 -0.16979 0.23146
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196 13F+2 0.00000 0.00000 -0.19185 -0.01324 0.03206
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197 13F-2 -0.33396 0.12723 0.00000 0.00000 0.00000
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198 13F+3 -0.24964 0.16132 0.00000 0.00000 0.00000
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|
199 13F-3 0.00000 0.00000 -0.43926 0.13370 0.22120
|
|
200 14F 0 0.00000 0.00000 -0.06129 0.16199 -0.08688
|
|
201 14F+1 0.07210 -0.17971 0.00000 0.00000 0.00000
|
|
202 14F-1 0.00000 0.00000 0.02903 0.26706 -0.11194
|
|
203 14F+2 0.00000 0.00000 0.03808 -0.17030 0.11830
|
|
204 14F-2 0.09129 -0.16753 0.00000 0.00000 0.00000
|
|
205 14F+3 0.05255 0.08712 0.00000 0.00000 0.00000
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|
206 14F-3 0.00000 0.00000 0.10207 -0.12086 -0.04686
|
|
207 4 H 1S 0.00000 0.00000 0.08950 -0.12226 -0.06347
|
|
208 2S 0.00000 0.00000 0.65827 0.55810 -0.63791
|
|
209 3S 0.00000 0.00000 -3.20703 -1.10523 -3.08494
|
|
210 4S 0.00000 0.00000 -0.91815 -3.24941 0.64334
|
|
211 5S 0.00000 0.00000 -0.05071 -0.25866 0.10575
|
|
212 6PX -0.00557 0.07945 0.00000 0.00000 0.00000
|
|
213 6PY 0.00000 0.00000 -0.16223 0.23000 0.28613
|
|
214 6PZ 0.00000 0.00000 0.06509 -0.17783 0.08253
|
|
215 7PX -0.15990 -0.40318 0.00000 0.00000 0.00000
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|
216 7PY 0.00000 0.00000 0.05375 -0.97364 -0.85778
|
|
217 7PZ 0.00000 0.00000 0.45007 -0.13496 -0.34494
|
|
218 8PX -0.49743 -0.63168 0.00000 0.00000 0.00000
|
|
219 8PY 0.00000 0.00000 -1.84306 -1.67150 -0.65688
|
|
220 8PZ 0.00000 0.00000 2.29098 -3.26352 -0.77280
|
|
221 9PX -0.14582 -0.30850 0.00000 0.00000 0.00000
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|
222 9PY 0.00000 0.00000 -0.36284 -1.93185 0.05295
|
|
223 9PZ 0.00000 0.00000 0.42088 -0.52589 -0.82216
|
|
224 10D 0 0.00000 0.00000 0.02595 -0.11299 -0.08258
|
|
225 10D+1 -0.09840 -0.03839 0.00000 0.00000 0.00000
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|
226 10D-1 0.00000 0.00000 -0.10272 0.01595 0.15526
|
|
227 10D+2 0.00000 0.00000 -0.05645 -0.08530 0.00272
|
|
228 10D-2 0.03945 0.04572 0.00000 0.00000 0.00000
|
|
229 11D 0 0.00000 0.00000 -0.53168 0.67865 0.32734
|
|
230 11D+1 0.24168 0.20097 0.00000 0.00000 0.00000
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|
231 11D-1 0.00000 0.00000 0.65345 0.25369 -0.23672
|
|
232 11D+2 0.00000 0.00000 0.47808 0.58051 -0.02746
|
|
233 11D-2 -0.09624 -0.45325 0.00000 0.00000 0.00000
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|
234 12D 0 0.00000 0.00000 -0.08760 0.12808 0.41704
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|
235 12D+1 -0.11016 0.27936 0.00000 0.00000 0.00000
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|
236 12D-1 0.00000 0.00000 0.41102 -0.06097 -0.32339
|
|
237 12D+2 0.00000 0.00000 0.09458 0.45546 0.01043
|
|
238 12D-2 -0.14497 -0.29695 0.00000 0.00000 0.00000
|
|
239 13F 0 0.00000 0.00000 0.31323 -0.21335 0.15942
|
|
240 13F+1 -0.14931 0.26562 0.00000 0.00000 0.00000
|
|
241 13F-1 0.00000 0.00000 -0.22440 0.16979 -0.23146
|
|
242 13F+2 0.00000 0.00000 -0.19185 -0.01324 0.03206
|
|
243 13F-2 0.33396 -0.12723 0.00000 0.00000 0.00000
|
|
244 13F+3 -0.24964 0.16132 0.00000 0.00000 0.00000
|
|
245 13F-3 0.00000 0.00000 0.43926 -0.13370 -0.22120
|
|
246 14F 0 0.00000 0.00000 -0.06129 0.16199 -0.08688
|
|
247 14F+1 0.07210 -0.17971 0.00000 0.00000 0.00000
|
|
248 14F-1 0.00000 0.00000 -0.02903 -0.26706 0.11194
|
|
249 14F+2 0.00000 0.00000 0.03808 -0.17030 0.11830
|
|
250 14F-2 -0.09129 0.16753 0.00000 0.00000 0.00000
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|
251 14F+3 0.05255 0.08712 0.00000 0.00000 0.00000
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|
252 14F-3 0.00000 0.00000 -0.10207 0.12086 0.04686
|
|
253 5 H 1S 0.00000 0.00000 0.08950 0.12226 0.06347
|
|
254 2S 0.00000 0.00000 0.65827 -0.55810 0.63791
|
|
255 3S 0.00000 0.00000 -3.20703 1.10523 3.08494
|
|
256 4S 0.00000 0.00000 -0.91815 3.24941 -0.64334
|
|
257 5S 0.00000 0.00000 -0.05071 0.25866 -0.10575
|
|
258 6PX -0.00557 -0.07945 0.00000 0.00000 0.00000
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|
259 6PY 0.00000 0.00000 0.16223 0.23000 0.28613
|
|
260 6PZ 0.00000 0.00000 -0.06509 -0.17783 0.08253
|
|
261 7PX -0.15990 0.40318 0.00000 0.00000 0.00000
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|
262 7PY 0.00000 0.00000 -0.05375 -0.97364 -0.85778
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|
263 7PZ 0.00000 0.00000 -0.45007 -0.13496 -0.34494
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|
264 8PX -0.49743 0.63168 0.00000 0.00000 0.00000
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|
265 8PY 0.00000 0.00000 1.84306 -1.67150 -0.65688
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|
266 8PZ 0.00000 0.00000 -2.29098 -3.26352 -0.77280
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|
267 9PX -0.14582 0.30850 0.00000 0.00000 0.00000
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268 9PY 0.00000 0.00000 0.36284 -1.93185 0.05295
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|
269 9PZ 0.00000 0.00000 -0.42088 -0.52589 -0.82216
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|
270 10D 0 0.00000 0.00000 0.02595 0.11299 0.08258
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|
271 10D+1 0.09840 -0.03839 0.00000 0.00000 0.00000
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|
272 10D-1 0.00000 0.00000 -0.10272 -0.01595 -0.15526
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|
273 10D+2 0.00000 0.00000 -0.05645 0.08530 -0.00272
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274 10D-2 -0.03945 0.04572 0.00000 0.00000 0.00000
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|
275 11D 0 0.00000 0.00000 -0.53168 -0.67865 -0.32734
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|
276 11D+1 -0.24168 0.20097 0.00000 0.00000 0.00000
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|
277 11D-1 0.00000 0.00000 0.65345 -0.25369 0.23672
|
|
278 11D+2 0.00000 0.00000 0.47808 -0.58051 0.02746
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|
279 11D-2 0.09624 -0.45325 0.00000 0.00000 0.00000
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|
280 12D 0 0.00000 0.00000 -0.08760 -0.12808 -0.41704
|
|
281 12D+1 0.11016 0.27936 0.00000 0.00000 0.00000
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|
282 12D-1 0.00000 0.00000 0.41102 0.06097 0.32339
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|
283 12D+2 0.00000 0.00000 0.09458 -0.45546 -0.01043
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|
284 12D-2 0.14497 -0.29695 0.00000 0.00000 0.00000
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|
285 13F 0 0.00000 0.00000 -0.31323 -0.21335 0.15942
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|
286 13F+1 -0.14931 -0.26562 0.00000 0.00000 0.00000
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|
287 13F-1 0.00000 0.00000 0.22440 0.16979 -0.23146
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|
288 13F+2 0.00000 0.00000 0.19185 -0.01324 0.03206
|
|
289 13F-2 0.33396 0.12723 0.00000 0.00000 0.00000
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|
290 13F+3 -0.24964 -0.16132 0.00000 0.00000 0.00000
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|
291 13F-3 0.00000 0.00000 -0.43926 -0.13370 -0.22120
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|
292 14F 0 0.00000 0.00000 0.06129 0.16199 -0.08688
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|
293 14F+1 0.07210 0.17971 0.00000 0.00000 0.00000
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|
294 14F-1 0.00000 0.00000 0.02903 -0.26706 0.11194
|
|
295 14F+2 0.00000 0.00000 -0.03808 -0.17030 0.11830
|
|
296 14F-2 -0.09129 -0.16753 0.00000 0.00000 0.00000
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|
297 14F+3 0.05255 -0.08712 0.00000 0.00000 0.00000
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|
298 14F-3 0.00000 0.00000 0.10207 0.12086 0.04686
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|
299 6 H 1S 0.00000 0.00000 0.08950 0.12226 0.06347
|
|
300 2S 0.00000 0.00000 0.65827 -0.55810 0.63791
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|
301 3S 0.00000 0.00000 -3.20703 1.10523 3.08494
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|
302 4S 0.00000 0.00000 -0.91815 3.24941 -0.64334
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|
303 5S 0.00000 0.00000 -0.05071 0.25866 -0.10575
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|
304 6PX -0.00557 -0.07945 0.00000 0.00000 0.00000
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|
305 6PY 0.00000 0.00000 -0.16223 -0.23000 -0.28613
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|
306 6PZ 0.00000 0.00000 -0.06509 -0.17783 0.08253
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|
307 7PX -0.15990 0.40318 0.00000 0.00000 0.00000
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|
308 7PY 0.00000 0.00000 0.05375 0.97364 0.85778
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309 7PZ 0.00000 0.00000 -0.45007 -0.13496 -0.34494
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|
310 8PX -0.49743 0.63168 0.00000 0.00000 0.00000
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|
311 8PY 0.00000 0.00000 -1.84306 1.67150 0.65688
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|
312 8PZ 0.00000 0.00000 -2.29098 -3.26352 -0.77280
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|
313 9PX -0.14582 0.30850 0.00000 0.00000 0.00000
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|
314 9PY 0.00000 0.00000 -0.36284 1.93185 -0.05295
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315 9PZ 0.00000 0.00000 -0.42088 -0.52589 -0.82216
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316 10D 0 0.00000 0.00000 0.02595 0.11299 0.08258
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317 10D+1 0.09840 -0.03839 0.00000 0.00000 0.00000
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318 10D-1 0.00000 0.00000 0.10272 0.01595 0.15526
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319 10D+2 0.00000 0.00000 -0.05645 0.08530 -0.00272
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320 10D-2 0.03945 -0.04572 0.00000 0.00000 0.00000
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321 11D 0 0.00000 0.00000 -0.53168 -0.67865 -0.32734
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|
322 11D+1 -0.24168 0.20097 0.00000 0.00000 0.00000
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323 11D-1 0.00000 0.00000 -0.65345 0.25369 -0.23672
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324 11D+2 0.00000 0.00000 0.47808 -0.58051 0.02746
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325 11D-2 -0.09624 0.45325 0.00000 0.00000 0.00000
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326 12D 0 0.00000 0.00000 -0.08760 -0.12808 -0.41704
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327 12D+1 0.11016 0.27936 0.00000 0.00000 0.00000
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328 12D-1 0.00000 0.00000 -0.41102 -0.06097 -0.32339
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329 12D+2 0.00000 0.00000 0.09458 -0.45546 -0.01043
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|
330 12D-2 -0.14497 0.29695 0.00000 0.00000 0.00000
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|
331 13F 0 0.00000 0.00000 -0.31323 -0.21335 0.15942
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|
332 13F+1 -0.14931 -0.26562 0.00000 0.00000 0.00000
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|
333 13F-1 0.00000 0.00000 -0.22440 -0.16979 0.23146
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334 13F+2 0.00000 0.00000 0.19185 -0.01324 0.03206
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335 13F-2 -0.33396 -0.12723 0.00000 0.00000 0.00000
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336 13F+3 -0.24964 -0.16132 0.00000 0.00000 0.00000
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337 13F-3 0.00000 0.00000 0.43926 0.13370 0.22120
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338 14F 0 0.00000 0.00000 0.06129 0.16199 -0.08688
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|
339 14F+1 0.07210 0.17971 0.00000 0.00000 0.00000
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|
340 14F-1 0.00000 0.00000 -0.02903 0.26706 -0.11194
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|
341 14F+2 0.00000 0.00000 -0.03808 -0.17030 0.11830
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|
342 14F-2 0.09129 0.16753 0.00000 0.00000 0.00000
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|
343 14F+3 0.05255 -0.08712 0.00000 0.00000 0.00000
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|
344 14F-3 0.00000 0.00000 -0.10207 -0.12086 -0.04686
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|
286 287 288 289 290
|
|
(B1G)--V (B3G)--V (B1U)--V (B1G)--V (B2U)--V
|
|
Eigenvalues -- 8.26176 8.29055 8.29947 8.38531 8.41888
|
|
1 1 C 1S 0.00000 0.00000 -0.04013 0.00000 0.00000
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2 2S 0.00000 0.00000 0.08009 0.00000 0.00000
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|
3 3S 0.00000 0.00000 -1.53253 0.00000 0.00000
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|
4 4S 0.00000 0.00000 17.02672 0.00000 0.00000
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|
5 5S 0.00000 0.00000 18.77645 0.00000 0.00000
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|
6 6S 0.00000 0.00000 -1.45381 0.00000 0.00000
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|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
8 7PY 0.00000 0.32942 0.00000 0.00000 0.32097
|
|
9 7PZ 0.00000 0.00000 -0.01781 0.00000 0.00000
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|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 -0.25240 0.00000 0.00000 -2.20427
|
|
12 8PZ 0.00000 0.00000 0.86408 0.00000 0.00000
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|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
14 9PY 0.00000 -4.06938 0.00000 0.00000 -0.64944
|
|
15 9PZ 0.00000 0.00000 -2.53876 0.00000 0.00000
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|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 -3.79776 0.00000 0.00000 5.24261
|
|
18 10PZ 0.00000 0.00000 -13.94707 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 -1.75556 0.00000 0.00000 0.09104
|
|
21 11PZ 0.00000 0.00000 -0.09551 0.00000 0.00000
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|
22 12D 0 0.00000 0.00000 -0.76241 0.00000 0.00000
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|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
24 12D-1 0.00000 0.30436 0.00000 0.00000 -0.52143
|
|
25 12D+2 0.00000 0.00000 -0.28308 0.00000 0.00000
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|
26 12D-2 -0.17667 0.00000 0.00000 -0.16735 0.00000
|
|
27 13D 0 0.00000 0.00000 3.55023 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
29 13D-1 0.00000 0.04044 0.00000 0.00000 0.14326
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|
30 13D+2 0.00000 0.00000 0.20195 0.00000 0.00000
|
|
31 13D-2 1.40451 0.00000 0.00000 -0.18646 0.00000
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|
32 14D 0 0.00000 0.00000 5.54790 0.00000 0.00000
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|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 -8.61082 0.00000 0.00000 2.12289
|
|
35 14D+2 0.00000 0.00000 2.38983 0.00000 0.00000
|
|
36 14D-2 0.86920 0.00000 0.00000 -1.52945 0.00000
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|
37 15D 0 0.00000 0.00000 4.23393 0.00000 0.00000
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|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 3.37814 0.00000 0.00000 1.70994
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|
40 15D+2 0.00000 0.00000 3.63613 0.00000 0.00000
|
|
41 15D-2 0.15965 0.00000 0.00000 -0.26317 0.00000
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|
42 16F 0 0.00000 0.00000 -0.25470 0.00000 0.00000
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|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
44 16F-1 0.00000 -0.11407 0.00000 0.00000 -0.23262
|
|
45 16F+2 0.00000 0.00000 -0.25130 0.00000 0.00000
|
|
46 16F-2 0.12986 0.00000 0.00000 -0.49745 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.01164 0.00000 0.00000 0.18354
|
|
49 17F 0 0.00000 0.00000 0.28703 0.00000 0.00000
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|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 1.02552 0.00000 0.00000 0.57631
|
|
52 17F+2 0.00000 0.00000 0.47244 0.00000 0.00000
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|
53 17F-2 -0.05930 0.00000 0.00000 -0.28975 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.40651 0.00000 0.00000 -0.17256
|
|
56 18F 0 0.00000 0.00000 0.67373 0.00000 0.00000
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57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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58 18F-1 0.00000 1.26456 0.00000 0.00000 0.77637
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|
59 18F+2 0.00000 0.00000 0.99160 0.00000 0.00000
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|
60 18F-2 0.60074 0.00000 0.00000 -0.62768 0.00000
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61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
62 18F-3 0.00000 1.28354 0.00000 0.00000 -0.30475
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63 19G 0 0.00000 0.00000 -0.25995 0.00000 0.00000
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64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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65 19G-1 0.00000 0.82851 0.00000 0.00000 -0.00794
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66 19G+2 0.00000 0.00000 -0.64403 0.00000 0.00000
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|
67 19G-2 -0.24708 0.00000 0.00000 -0.32866 0.00000
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|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
69 19G-3 0.00000 -0.12594 0.00000 0.00000 0.18757
|
|
70 19G+4 0.00000 0.00000 0.10345 0.00000 0.00000
|
|
71 19G-4 -0.57606 0.00000 0.00000 -0.08479 0.00000
|
|
72 20G 0 0.00000 0.00000 -0.31510 0.00000 0.00000
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|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
74 20G-1 0.00000 -0.44888 0.00000 0.00000 -0.13179
|
|
75 20G+2 0.00000 0.00000 -0.36416 0.00000 0.00000
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|
76 20G-2 -0.61016 0.00000 0.00000 -0.26007 0.00000
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|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
78 20G-3 0.00000 -0.22267 0.00000 0.00000 -0.25881
|
|
79 20G+4 0.00000 0.00000 -0.32232 0.00000 0.00000
|
|
80 20G-4 0.01241 0.00000 0.00000 -0.10007 0.00000
|
|
81 2 C 1S 0.00000 0.00000 0.04013 0.00000 0.00000
|
|
82 2S 0.00000 0.00000 -0.08009 0.00000 0.00000
|
|
83 3S 0.00000 0.00000 1.53253 0.00000 0.00000
|
|
84 4S 0.00000 0.00000 -17.02672 0.00000 0.00000
|
|
85 5S 0.00000 0.00000 -18.77645 0.00000 0.00000
|
|
86 6S 0.00000 0.00000 1.45381 0.00000 0.00000
|
|
87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 7PY 0.00000 -0.32942 0.00000 0.00000 0.32097
|
|
89 7PZ 0.00000 0.00000 -0.01781 0.00000 0.00000
|
|
90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 8PY 0.00000 0.25240 0.00000 0.00000 -2.20427
|
|
92 8PZ 0.00000 0.00000 0.86408 0.00000 0.00000
|
|
93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 9PY 0.00000 4.06938 0.00000 0.00000 -0.64944
|
|
95 9PZ 0.00000 0.00000 -2.53876 0.00000 0.00000
|
|
96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 10PY 0.00000 3.79776 0.00000 0.00000 5.24261
|
|
98 10PZ 0.00000 0.00000 -13.94707 0.00000 0.00000
|
|
99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 11PY 0.00000 1.75556 0.00000 0.00000 0.09104
|
|
101 11PZ 0.00000 0.00000 -0.09551 0.00000 0.00000
|
|
102 12D 0 0.00000 0.00000 0.76241 0.00000 0.00000
|
|
103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 12D-1 0.00000 0.30436 0.00000 0.00000 0.52143
|
|
105 12D+2 0.00000 0.00000 0.28308 0.00000 0.00000
|
|
106 12D-2 -0.17667 0.00000 0.00000 -0.16735 0.00000
|
|
107 13D 0 0.00000 0.00000 -3.55023 0.00000 0.00000
|
|
108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 13D-1 0.00000 0.04044 0.00000 0.00000 -0.14326
|
|
110 13D+2 0.00000 0.00000 -0.20195 0.00000 0.00000
|
|
111 13D-2 1.40451 0.00000 0.00000 -0.18646 0.00000
|
|
112 14D 0 0.00000 0.00000 -5.54790 0.00000 0.00000
|
|
113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 14D-1 0.00000 -8.61082 0.00000 0.00000 -2.12289
|
|
115 14D+2 0.00000 0.00000 -2.38983 0.00000 0.00000
|
|
116 14D-2 0.86920 0.00000 0.00000 -1.52945 0.00000
|
|
117 15D 0 0.00000 0.00000 -4.23393 0.00000 0.00000
|
|
118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 15D-1 0.00000 3.37814 0.00000 0.00000 -1.70994
|
|
120 15D+2 0.00000 0.00000 -3.63613 0.00000 0.00000
|
|
121 15D-2 0.15965 0.00000 0.00000 -0.26317 0.00000
|
|
122 16F 0 0.00000 0.00000 -0.25470 0.00000 0.00000
|
|
123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
124 16F-1 0.00000 0.11407 0.00000 0.00000 -0.23262
|
|
125 16F+2 0.00000 0.00000 -0.25130 0.00000 0.00000
|
|
126 16F-2 -0.12986 0.00000 0.00000 0.49745 0.00000
|
|
127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 16F-3 0.00000 -0.01164 0.00000 0.00000 0.18354
|
|
129 17F 0 0.00000 0.00000 0.28703 0.00000 0.00000
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133 17F-2 0.05930 0.00000 0.00000 0.28975 0.00000
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148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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150 19G+4 0.00000 0.00000 -0.10345 0.00000 0.00000
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151 19G-4 -0.57606 0.00000 0.00000 -0.08479 0.00000
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155 20G+2 0.00000 0.00000 0.36416 0.00000 0.00000
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156 20G-2 -0.61016 0.00000 0.00000 -0.26007 0.00000
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157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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158 20G-3 0.00000 -0.22267 0.00000 0.00000 0.25881
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159 20G+4 0.00000 0.00000 0.32232 0.00000 0.00000
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160 20G-4 0.01241 0.00000 0.00000 -0.10007 0.00000
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161 3 H 1S 0.00000 0.09862 0.09617 0.00000 -0.04151
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162 2S 0.00000 -0.20747 0.16685 0.00000 -0.81747
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163 3S 0.00000 11.04607 -0.66007 0.00000 0.32519
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164 4S 0.00000 -5.40881 8.40036 0.00000 -4.06775
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165 5S 0.00000 0.93849 0.10885 0.00000 -0.01415
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166 6PX -0.32238 0.00000 0.00000 0.51787 0.00000
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167 6PY 0.00000 0.42112 0.23360 0.00000 -0.38008
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168 6PZ 0.00000 0.09396 -0.06542 0.00000 -0.22302
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169 7PX 0.22516 0.00000 0.00000 -0.52702 0.00000
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170 7PY 0.00000 -0.54575 0.41484 0.00000 0.36424
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171 7PZ 0.00000 -0.56155 -0.31704 0.00000 0.08276
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172 8PX -1.35133 0.00000 0.00000 1.87809 0.00000
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173 8PY 0.00000 -1.31513 3.93189 0.00000 -1.98425
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174 8PZ 0.00000 -2.06126 -1.58162 0.00000 -2.09311
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175 9PX -0.33830 0.00000 0.00000 0.50543 0.00000
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176 9PY 0.00000 0.98981 1.55845 0.00000 0.29013
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177 9PZ 0.00000 -0.50311 -2.62221 0.00000 -0.66592
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181 10D+2 0.00000 -0.21452 -0.14952 0.00000 0.19051
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182 10D-2 -0.05425 0.00000 0.00000 0.18450 0.00000
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183 11D 0 0.00000 0.43651 1.14697 0.00000 0.06239
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184 11D+1 0.75960 0.00000 0.00000 -0.02016 0.00000
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186 11D+2 0.00000 0.55062 1.15416 0.00000 -0.67549
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187 11D-2 0.27555 0.00000 0.00000 -0.66891 0.00000
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188 12D 0 0.00000 0.11927 1.03491 0.00000 0.12227
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189 12D+1 -0.00214 0.00000 0.00000 -0.14136 0.00000
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190 12D-1 0.00000 -0.03466 0.04853 0.00000 0.74887
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191 12D+2 0.00000 -0.03852 1.04111 0.00000 -0.45513
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192 12D-2 0.39008 0.00000 0.00000 -0.44477 0.00000
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193 13F 0 0.00000 0.02093 -0.07201 0.00000 0.14267
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194 13F+1 -0.51364 0.00000 0.00000 -0.22905 0.00000
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195 13F-1 0.00000 -0.17941 -0.25557 0.00000 -0.02544
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196 13F+2 0.00000 -0.09940 -0.22796 0.00000 0.27157
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197 13F-2 -0.43438 0.00000 0.00000 0.07433 0.00000
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198 13F+3 -0.02157 0.00000 0.00000 -0.40675 0.00000
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199 13F-3 0.00000 -0.41351 -0.37848 0.00000 0.28725
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200 14F 0 0.00000 -0.04240 -0.12092 0.00000 0.03848
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201 14F+1 0.10895 0.00000 0.00000 -0.04771 0.00000
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202 14F-1 0.00000 -0.10622 -0.28779 0.00000 -0.09897
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203 14F+2 0.00000 0.02411 -0.01352 0.00000 0.08970
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204 14F-2 -0.11808 0.00000 0.00000 0.08136 0.00000
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205 14F+3 0.07838 0.00000 0.00000 -0.03563 0.00000
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206 14F-3 0.00000 -0.08994 -0.07248 0.00000 0.09559
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207 4 H 1S 0.00000 -0.09862 0.09617 0.00000 0.04151
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208 2S 0.00000 0.20747 0.16685 0.00000 0.81747
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209 3S 0.00000 -11.04607 -0.66007 0.00000 -0.32519
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210 4S 0.00000 5.40881 8.40036 0.00000 4.06775
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211 5S 0.00000 -0.93849 0.10885 0.00000 0.01415
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212 6PX 0.32238 0.00000 0.00000 -0.51787 0.00000
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213 6PY 0.00000 0.42112 -0.23360 0.00000 -0.38008
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214 6PZ 0.00000 -0.09396 -0.06542 0.00000 0.22302
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215 7PX -0.22516 0.00000 0.00000 0.52702 0.00000
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216 7PY 0.00000 -0.54575 -0.41484 0.00000 0.36424
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217 7PZ 0.00000 0.56155 -0.31704 0.00000 -0.08276
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218 8PX 1.35133 0.00000 0.00000 -1.87809 0.00000
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219 8PY 0.00000 -1.31513 -3.93189 0.00000 -1.98425
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220 8PZ 0.00000 2.06126 -1.58162 0.00000 2.09311
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221 9PX 0.33830 0.00000 0.00000 -0.50543 0.00000
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222 9PY 0.00000 0.98981 -1.55845 0.00000 0.29013
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223 9PZ 0.00000 0.50311 -2.62221 0.00000 0.66592
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224 10D 0 0.00000 -0.06298 -0.23731 0.00000 -0.00067
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225 10D+1 0.00239 0.00000 0.00000 -0.05860 0.00000
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226 10D-1 0.00000 -0.08448 -0.03954 0.00000 -0.28424
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227 10D+2 0.00000 0.21452 -0.14952 0.00000 -0.19051
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228 10D-2 -0.05425 0.00000 0.00000 0.18450 0.00000
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229 11D 0 0.00000 -0.43651 1.14697 0.00000 -0.06239
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230 11D+1 -0.75960 0.00000 0.00000 0.02016 0.00000
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231 11D-1 0.00000 0.41607 0.00564 0.00000 0.92538
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232 11D+2 0.00000 -0.55062 1.15416 0.00000 0.67549
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233 11D-2 0.27555 0.00000 0.00000 -0.66891 0.00000
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234 12D 0 0.00000 -0.11927 1.03491 0.00000 -0.12227
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235 12D+1 0.00214 0.00000 0.00000 0.14136 0.00000
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236 12D-1 0.00000 -0.03466 -0.04853 0.00000 0.74887
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237 12D+2 0.00000 0.03852 1.04111 0.00000 0.45513
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238 12D-2 0.39008 0.00000 0.00000 -0.44477 0.00000
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239 13F 0 0.00000 -0.02093 -0.07201 0.00000 -0.14267
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240 13F+1 0.51364 0.00000 0.00000 0.22905 0.00000
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241 13F-1 0.00000 -0.17941 0.25557 0.00000 -0.02544
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242 13F+2 0.00000 0.09940 -0.22796 0.00000 -0.27157
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243 13F-2 -0.43438 0.00000 0.00000 0.07433 0.00000
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244 13F+3 0.02157 0.00000 0.00000 0.40675 0.00000
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245 13F-3 0.00000 -0.41351 0.37848 0.00000 0.28725
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246 14F 0 0.00000 0.04240 -0.12092 0.00000 -0.03848
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247 14F+1 -0.10895 0.00000 0.00000 0.04771 0.00000
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248 14F-1 0.00000 -0.10622 0.28779 0.00000 -0.09897
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249 14F+2 0.00000 -0.02411 -0.01352 0.00000 -0.08970
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250 14F-2 -0.11808 0.00000 0.00000 0.08136 0.00000
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251 14F+3 -0.07838 0.00000 0.00000 0.03563 0.00000
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252 14F-3 0.00000 -0.08994 0.07248 0.00000 0.09559
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253 5 H 1S 0.00000 -0.09862 -0.09617 0.00000 -0.04151
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254 2S 0.00000 0.20747 -0.16685 0.00000 -0.81747
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255 3S 0.00000 -11.04607 0.66007 0.00000 0.32519
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256 4S 0.00000 5.40881 -8.40036 0.00000 -4.06775
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257 5S 0.00000 -0.93849 -0.10885 0.00000 -0.01415
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258 6PX -0.32238 0.00000 0.00000 0.51787 0.00000
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259 6PY 0.00000 -0.42112 -0.23360 0.00000 -0.38008
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260 6PZ 0.00000 0.09396 -0.06542 0.00000 0.22302
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261 7PX 0.22516 0.00000 0.00000 -0.52702 0.00000
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262 7PY 0.00000 0.54575 -0.41484 0.00000 0.36424
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263 7PZ 0.00000 -0.56155 -0.31704 0.00000 -0.08276
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264 8PX -1.35133 0.00000 0.00000 1.87809 0.00000
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265 8PY 0.00000 1.31513 -3.93189 0.00000 -1.98425
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266 8PZ 0.00000 -2.06126 -1.58162 0.00000 2.09311
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267 9PX -0.33830 0.00000 0.00000 0.50543 0.00000
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268 9PY 0.00000 -0.98981 -1.55845 0.00000 0.29013
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269 9PZ 0.00000 -0.50311 -2.62221 0.00000 0.66592
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270 10D 0 0.00000 -0.06298 0.23731 0.00000 0.00067
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271 10D+1 0.00239 0.00000 0.00000 -0.05860 0.00000
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272 10D-1 0.00000 -0.08448 0.03954 0.00000 0.28424
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273 10D+2 0.00000 0.21452 0.14952 0.00000 0.19051
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274 10D-2 -0.05425 0.00000 0.00000 0.18450 0.00000
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275 11D 0 0.00000 -0.43651 -1.14697 0.00000 0.06239
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276 11D+1 -0.75960 0.00000 0.00000 0.02016 0.00000
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277 11D-1 0.00000 0.41607 -0.00564 0.00000 -0.92538
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278 11D+2 0.00000 -0.55062 -1.15416 0.00000 -0.67549
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279 11D-2 0.27555 0.00000 0.00000 -0.66891 0.00000
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280 12D 0 0.00000 -0.11927 -1.03491 0.00000 0.12227
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281 12D+1 0.00214 0.00000 0.00000 0.14136 0.00000
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282 12D-1 0.00000 -0.03466 0.04853 0.00000 -0.74887
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283 12D+2 0.00000 0.03852 -1.04111 0.00000 -0.45513
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284 12D-2 0.39008 0.00000 0.00000 -0.44477 0.00000
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285 13F 0 0.00000 0.02093 -0.07201 0.00000 -0.14267
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286 13F+1 -0.51364 0.00000 0.00000 -0.22905 0.00000
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287 13F-1 0.00000 0.17941 0.25557 0.00000 -0.02544
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288 13F+2 0.00000 -0.09940 -0.22796 0.00000 -0.27157
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289 13F-2 0.43438 0.00000 0.00000 -0.07433 0.00000
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290 13F+3 -0.02157 0.00000 0.00000 -0.40675 0.00000
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291 13F-3 0.00000 0.41351 0.37848 0.00000 0.28725
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292 14F 0 0.00000 -0.04240 -0.12092 0.00000 -0.03848
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293 14F+1 0.10895 0.00000 0.00000 -0.04771 0.00000
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294 14F-1 0.00000 0.10622 0.28779 0.00000 -0.09897
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295 14F+2 0.00000 0.02411 -0.01352 0.00000 -0.08970
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296 14F-2 0.11808 0.00000 0.00000 -0.08136 0.00000
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297 14F+3 0.07838 0.00000 0.00000 -0.03563 0.00000
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298 14F-3 0.00000 0.08994 0.07248 0.00000 0.09559
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299 6 H 1S 0.00000 0.09862 -0.09617 0.00000 0.04151
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300 2S 0.00000 -0.20747 -0.16685 0.00000 0.81747
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301 3S 0.00000 11.04607 0.66007 0.00000 -0.32519
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302 4S 0.00000 -5.40881 -8.40036 0.00000 4.06775
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303 5S 0.00000 0.93849 -0.10885 0.00000 0.01415
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304 6PX 0.32238 0.00000 0.00000 -0.51787 0.00000
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305 6PY 0.00000 -0.42112 0.23360 0.00000 -0.38008
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306 6PZ 0.00000 -0.09396 -0.06542 0.00000 -0.22302
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307 7PX -0.22516 0.00000 0.00000 0.52702 0.00000
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308 7PY 0.00000 0.54575 0.41484 0.00000 0.36424
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309 7PZ 0.00000 0.56155 -0.31704 0.00000 0.08276
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310 8PX 1.35133 0.00000 0.00000 -1.87809 0.00000
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311 8PY 0.00000 1.31513 3.93189 0.00000 -1.98425
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312 8PZ 0.00000 2.06126 -1.58162 0.00000 -2.09311
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313 9PX 0.33830 0.00000 0.00000 -0.50543 0.00000
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314 9PY 0.00000 -0.98981 1.55845 0.00000 0.29013
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315 9PZ 0.00000 0.50311 -2.62221 0.00000 -0.66592
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316 10D 0 0.00000 0.06298 0.23731 0.00000 -0.00067
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317 10D+1 -0.00239 0.00000 0.00000 0.05860 0.00000
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318 10D-1 0.00000 -0.08448 -0.03954 0.00000 0.28424
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319 10D+2 0.00000 -0.21452 0.14952 0.00000 -0.19051
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320 10D-2 -0.05425 0.00000 0.00000 0.18450 0.00000
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321 11D 0 0.00000 0.43651 -1.14697 0.00000 -0.06239
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322 11D+1 0.75960 0.00000 0.00000 -0.02016 0.00000
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323 11D-1 0.00000 0.41607 0.00564 0.00000 -0.92538
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324 11D+2 0.00000 0.55062 -1.15416 0.00000 0.67549
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325 11D-2 0.27555 0.00000 0.00000 -0.66891 0.00000
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326 12D 0 0.00000 0.11927 -1.03491 0.00000 -0.12227
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327 12D+1 -0.00214 0.00000 0.00000 -0.14136 0.00000
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328 12D-1 0.00000 -0.03466 -0.04853 0.00000 -0.74887
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329 12D+2 0.00000 -0.03852 -1.04111 0.00000 0.45513
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330 12D-2 0.39008 0.00000 0.00000 -0.44477 0.00000
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331 13F 0 0.00000 -0.02093 -0.07201 0.00000 0.14267
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332 13F+1 0.51364 0.00000 0.00000 0.22905 0.00000
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333 13F-1 0.00000 0.17941 -0.25557 0.00000 -0.02544
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334 13F+2 0.00000 0.09940 -0.22796 0.00000 0.27157
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335 13F-2 0.43438 0.00000 0.00000 -0.07433 0.00000
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336 13F+3 0.02157 0.00000 0.00000 0.40675 0.00000
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337 13F-3 0.00000 0.41351 -0.37848 0.00000 0.28725
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338 14F 0 0.00000 0.04240 -0.12092 0.00000 0.03848
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339 14F+1 -0.10895 0.00000 0.00000 0.04771 0.00000
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340 14F-1 0.00000 0.10622 -0.28779 0.00000 -0.09897
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341 14F+2 0.00000 -0.02411 -0.01352 0.00000 0.08970
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342 14F-2 0.11808 0.00000 0.00000 -0.08136 0.00000
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343 14F+3 -0.07838 0.00000 0.00000 0.03563 0.00000
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344 14F-3 0.00000 0.08994 -0.07248 0.00000 0.09559
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|
291 292 293 294 295
|
|
(AU)--V (B3U)--V (AG)--V (B2G)--V (B2U)--V
|
|
Eigenvalues -- 8.50386 8.57264 8.57525 8.71466 8.72807
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|
1 1 C 1S 0.00000 0.00000 0.04238 0.00000 0.00000
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2 2S 0.00000 0.00000 -0.19679 0.00000 0.00000
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3 3S 0.00000 0.00000 -2.15118 0.00000 0.00000
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4 4S 0.00000 0.00000 -2.68331 0.00000 0.00000
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5 5S 0.00000 0.00000 4.47184 0.00000 0.00000
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6 6S 0.00000 0.00000 -0.18611 0.00000 0.00000
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7 7PX 0.00000 0.37246 0.00000 -0.23191 0.00000
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8 7PY 0.00000 0.00000 0.00000 0.00000 0.13046
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|
9 7PZ 0.00000 0.00000 0.13495 0.00000 0.00000
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10 8PX 0.00000 -1.17161 0.00000 0.78082 0.00000
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11 8PY 0.00000 0.00000 0.00000 0.00000 -0.30562
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12 8PZ 0.00000 0.00000 -0.51034 0.00000 0.00000
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13 9PX 0.00000 -1.20755 0.00000 -2.01248 0.00000
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14 9PY 0.00000 0.00000 0.00000 0.00000 0.17410
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15 9PZ 0.00000 0.00000 -3.15816 0.00000 0.00000
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16 10PX 0.00000 -0.93586 0.00000 -0.37235 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 -3.98335
|
|
18 10PZ 0.00000 0.00000 0.91169 0.00000 0.00000
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|
19 11PX 0.00000 -0.03261 0.00000 0.08675 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 -0.02806
|
|
21 11PZ 0.00000 0.00000 -0.00772 0.00000 0.00000
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|
22 12D 0 0.00000 0.00000 -0.06293 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00845 0.00000 -0.29586 0.00000
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|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.21281
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|
25 12D+2 0.00000 0.00000 0.45525 0.00000 0.00000
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|
26 12D-2 -0.02247 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 -0.38657 0.00000 0.00000
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|
28 13D+1 0.00000 -0.25923 0.00000 1.82437 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.09316
|
|
30 13D+2 0.00000 0.00000 -0.64958 0.00000 0.00000
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31 13D-2 -1.00180 0.00000 0.00000 0.00000 0.00000
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32 14D 0 0.00000 0.00000 -2.78746 0.00000 0.00000
|
|
33 14D+1 0.00000 -0.55830 0.00000 3.78079 0.00000
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|
34 14D-1 0.00000 0.00000 0.00000 0.00000 -3.14803
|
|
35 14D+2 0.00000 0.00000 -1.96095 0.00000 0.00000
|
|
36 14D-2 -1.26488 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 -1.66638 0.00000 0.00000
|
|
38 15D+1 0.00000 -0.09468 0.00000 0.63649 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 -0.45877
|
|
40 15D+2 0.00000 0.00000 -0.90454 0.00000 0.00000
|
|
41 15D-2 -0.05916 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.24116 0.00000 0.00000
|
|
43 16F+1 0.00000 -0.20511 0.00000 0.03134 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 -0.67896
|
|
45 16F+2 0.00000 0.00000 0.22822 0.00000 0.00000
|
|
46 16F-2 -0.61007 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.49109 0.00000 -0.43954 0.00000
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318 10D-1 0.00000 0.00000 -0.05199 0.00000 -0.24879
|
|
319 10D+2 0.00000 0.00000 0.29697 0.00000 -0.29646
|
|
320 10D-2 -0.18786 -0.23398 0.00000 -0.30772 0.00000
|
|
321 11D 0 0.00000 0.00000 -0.76426 0.00000 0.42728
|
|
322 11D+1 0.48889 0.28596 0.00000 0.44356 0.00000
|
|
323 11D-1 0.00000 0.00000 0.35557 0.00000 0.65601
|
|
324 11D+2 0.00000 0.00000 -0.74853 0.00000 0.60965
|
|
325 11D-2 0.59443 0.57470 0.00000 0.80113 0.00000
|
|
326 12D 0 0.00000 0.00000 -0.34410 0.00000 0.32280
|
|
327 12D+1 0.26317 0.22513 0.00000 0.42343 0.00000
|
|
328 12D-1 0.00000 0.00000 -0.05862 0.00000 0.34167
|
|
329 12D+2 0.00000 0.00000 -0.75604 0.00000 0.09873
|
|
330 12D-2 0.39030 0.32508 0.00000 0.31030 0.00000
|
|
331 13F 0 0.00000 0.00000 -0.41090 0.00000 -0.07546
|
|
332 13F+1 0.11773 0.06970 0.00000 0.13735 0.00000
|
|
333 13F-1 0.00000 0.00000 -0.05028 0.00000 0.33788
|
|
334 13F+2 0.00000 0.00000 -0.33784 0.00000 -0.16040
|
|
335 13F-2 0.36439 0.26469 0.00000 0.33476 0.00000
|
|
336 13F+3 -0.31092 -0.34081 0.00000 -0.35996 0.00000
|
|
337 13F-3 0.00000 0.00000 -0.02997 0.00000 0.22631
|
|
338 14F 0 0.00000 0.00000 0.01336 0.00000 -0.06314
|
|
339 14F+1 0.03809 0.09033 0.00000 0.03474 0.00000
|
|
340 14F-1 0.00000 0.00000 -0.06043 0.00000 0.05887
|
|
341 14F+2 0.00000 0.00000 -0.04924 0.00000 -0.01003
|
|
342 14F-2 0.13675 0.05515 0.00000 0.02750 0.00000
|
|
343 14F+3 -0.03723 -0.16565 0.00000 -0.15847 0.00000
|
|
344 14F-3 0.00000 0.00000 -0.13228 0.00000 0.07808
|
|
296 297 298 299 300
|
|
(B1U)--V (B3G)--V (AG)--V (B2U)--V (B3G)--V
|
|
Eigenvalues -- 8.74546 8.80920 8.83353 8.85259 8.90970
|
|
1 1 C 1S 0.01291 0.00000 -0.04295 0.00000 0.00000
|
|
2 2S 0.00720 0.00000 0.08733 0.00000 0.00000
|
|
3 3S -0.42193 0.00000 -0.01592 0.00000 0.00000
|
|
4 4S 2.58624 0.00000 2.70278 0.00000 0.00000
|
|
5 5S 6.45329 0.00000 5.84530 0.00000 0.00000
|
|
6 6S -0.44151 0.00000 0.12999 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.62654 0.00000 0.51962 0.38471
|
|
9 7PZ -0.22211 0.00000 -0.26029 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 -3.90018 0.00000 -2.18813 -3.80177
|
|
12 8PZ 1.32768 0.00000 0.52646 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 7.18172 0.00000 -0.60390 20.17922
|
|
15 9PZ -5.24623 0.00000 0.64925 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 21.92295 0.00000 0.61423 14.22033
|
|
18 10PZ -5.28822 0.00000 2.34876 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.60355 0.00000 0.11761 0.07980
|
|
21 11PZ -0.12150 0.00000 0.16415 0.00000 0.00000
|
|
22 12D 0 0.07241 0.00000 0.77504 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.07386 0.00000 0.31954 0.76982
|
|
25 12D+2 0.49575 0.00000 0.12192 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.46719 0.00000 -0.28364 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 -2.29429 0.00000 0.44536 -6.31345
|
|
30 13D+2 -1.51867 0.00000 -0.26152 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.23780 0.00000 -1.29523 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 -3.37436 0.00000 -1.79606 -4.44193
|
|
35 14D+2 -1.18164 0.00000 -0.83729 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 -0.00137 0.00000 -1.20962 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 1.54248 0.00000 -0.96231 1.17487
|
|
40 15D+2 0.13360 0.00000 -0.59469 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 -0.27110 0.00000 0.12816 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.06470 0.00000 -0.06282 -0.60652
|
|
45 16F+2 -0.34913 0.00000 -0.14136 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 0.42193 0.00000 0.33586 0.04103
|
|
49 17F 0 1.75182 0.00000 0.32865 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 2.70895 0.00000 -0.10292 5.32242
|
|
52 17F+2 2.77620 0.00000 0.47031 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 -0.49020 0.00000 -0.87983 -0.64513
|
|
56 18F 0 0.33096 0.00000 -0.56135 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 1.78802 0.00000 1.04592 0.75718
|
|
59 18F+2 0.81157 0.00000 -0.64062 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 -0.45954 0.00000 -0.20268 -0.61616
|
|
63 19G 0 0.46335 0.00000 -0.45917 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 -0.04254 0.00000 -0.36314 -0.56195
|
|
66 19G+2 0.05267 0.00000 -0.28797 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 0.17649 0.00000 0.03865 0.11011
|
|
70 19G+4 0.37588 0.00000 -0.03165 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 -0.66653 0.00000 0.86882 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 -0.96767 0.00000 -1.51131 -1.66423
|
|
75 20G+2 -1.09727 0.00000 1.05691 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 -0.41719 0.00000 -0.47551 -1.28171
|
|
79 20G+4 -0.08471 0.00000 0.00714 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 2 C 1S -0.01291 0.00000 -0.04295 0.00000 0.00000
|
|
82 2S -0.00720 0.00000 0.08733 0.00000 0.00000
|
|
83 3S 0.42193 0.00000 -0.01592 0.00000 0.00000
|
|
84 4S -2.58624 0.00000 2.70278 0.00000 0.00000
|
|
85 5S -6.45329 0.00000 5.84530 0.00000 0.00000
|
|
86 6S 0.44151 0.00000 0.12999 0.00000 0.00000
|
|
87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 7PY 0.00000 -0.62654 0.00000 0.51962 -0.38471
|
|
89 7PZ -0.22211 0.00000 0.26029 0.00000 0.00000
|
|
90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 8PY 0.00000 3.90018 0.00000 -2.18813 3.80177
|
|
92 8PZ 1.32768 0.00000 -0.52646 0.00000 0.00000
|
|
93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 9PY 0.00000 -7.18172 0.00000 -0.60390 -20.17922
|
|
95 9PZ -5.24623 0.00000 -0.64925 0.00000 0.00000
|
|
96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 10PY 0.00000 -21.92295 0.00000 0.61423 -14.22033
|
|
98 10PZ -5.28822 0.00000 -2.34876 0.00000 0.00000
|
|
99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 11PY 0.00000 -0.60355 0.00000 0.11761 -0.07980
|
|
101 11PZ -0.12150 0.00000 -0.16415 0.00000 0.00000
|
|
102 12D 0 -0.07241 0.00000 0.77504 0.00000 0.00000
|
|
103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 12D-1 0.00000 0.07386 0.00000 -0.31954 0.76982
|
|
105 12D+2 -0.49575 0.00000 0.12192 0.00000 0.00000
|
|
106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 13D 0 0.46719 0.00000 -0.28364 0.00000 0.00000
|
|
108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 13D-1 0.00000 -2.29429 0.00000 -0.44536 -6.31345
|
|
110 13D+2 1.51867 0.00000 -0.26152 0.00000 0.00000
|
|
111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 14D 0 -0.23780 0.00000 -1.29523 0.00000 0.00000
|
|
113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 14D-1 0.00000 -3.37436 0.00000 1.79606 -4.44193
|
|
115 14D+2 1.18164 0.00000 -0.83729 0.00000 0.00000
|
|
116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 15D 0 0.00137 0.00000 -1.20962 0.00000 0.00000
|
|
118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 15D-1 0.00000 1.54248 0.00000 0.96231 1.17487
|
|
120 15D+2 -0.13360 0.00000 -0.59469 0.00000 0.00000
|
|
121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 16F 0 -0.27110 0.00000 -0.12816 0.00000 0.00000
|
|
123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
124 16F-1 0.00000 -0.06470 0.00000 -0.06282 0.60652
|
|
125 16F+2 -0.34913 0.00000 0.14136 0.00000 0.00000
|
|
126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 16F-3 0.00000 -0.42193 0.00000 0.33586 -0.04103
|
|
129 17F 0 1.75182 0.00000 -0.32865 0.00000 0.00000
|
|
130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 17F-1 0.00000 -2.70895 0.00000 -0.10292 -5.32242
|
|
132 17F+2 2.77620 0.00000 -0.47031 0.00000 0.00000
|
|
133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 17F-3 0.00000 0.49020 0.00000 -0.87983 0.64513
|
|
136 18F 0 0.33096 0.00000 0.56135 0.00000 0.00000
|
|
137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 18F-1 0.00000 -1.78802 0.00000 1.04592 -0.75718
|
|
139 18F+2 0.81157 0.00000 0.64062 0.00000 0.00000
|
|
140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 18F-3 0.00000 0.45954 0.00000 -0.20268 0.61616
|
|
143 19G 0 -0.46335 0.00000 -0.45917 0.00000 0.00000
|
|
144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 19G-1 0.00000 -0.04254 0.00000 0.36314 -0.56195
|
|
146 19G+2 -0.05267 0.00000 -0.28797 0.00000 0.00000
|
|
147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 19G-3 0.00000 0.17649 0.00000 -0.03865 0.11011
|
|
150 19G+4 -0.37588 0.00000 -0.03165 0.00000 0.00000
|
|
151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 20G 0 0.66653 0.00000 0.86882 0.00000 0.00000
|
|
153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
154 20G-1 0.00000 -0.96767 0.00000 1.51131 -1.66423
|
|
155 20G+2 1.09727 0.00000 1.05691 0.00000 0.00000
|
|
156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
158 20G-3 0.00000 -0.41719 0.00000 0.47551 -1.28171
|
|
159 20G+4 0.08471 0.00000 0.00714 0.00000 0.00000
|
|
160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 3 H 1S 0.06319 0.05679 -0.00190 0.02710 0.13054
|
|
162 2S 1.05395 -1.63926 0.64171 -1.41145 -2.56434
|
|
163 3S 0.31475 1.94090 -3.25845 2.72881 -2.14489
|
|
164 4S 1.58101 -18.50525 -1.74666 0.12655 -12.14834
|
|
165 5S 0.08445 -0.43640 -0.02440 -0.07919 -0.13816
|
|
166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
167 6PY -0.17055 -0.06087 -0.06979 0.26025 0.10892
|
|
168 6PZ -0.00757 -0.26282 -0.34927 -0.16904 0.34288
|
|
169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 7PY 0.11871 -0.16974 0.08308 -0.55623 -0.50804
|
|
171 7PZ -0.12432 0.04035 0.85401 0.76621 -0.91771
|
|
172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 8PY 0.07378 -2.57043 0.57835 -1.82683 -1.66800
|
|
174 8PZ 0.83236 -2.77491 0.39275 -0.34677 1.12982
|
|
175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
176 9PY -0.26818 2.14102 -0.26774 -0.33223 1.17965
|
|
177 9PZ 0.29814 1.50678 0.63405 0.65835 1.41379
|
|
178 10D 0 0.06552 -0.07654 -0.17794 0.27351 0.22684
|
|
179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
180 10D-1 0.19185 -0.38623 0.01737 -0.18305 -0.00996
|
|
181 10D+2 -0.01448 0.09665 0.12936 0.03789 0.19502
|
|
182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
183 11D 0 -0.69233 0.32570 0.34002 -0.24527 -0.59641
|
|
184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
185 11D-1 -0.41595 1.54889 0.02598 0.08147 0.88666
|
|
186 11D+2 0.32825 -0.78391 0.20548 -0.54627 -1.25858
|
|
187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
188 12D 0 -0.06887 0.12714 0.10391 -0.52504 -0.41889
|
|
189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
190 12D-1 -0.33643 0.96526 -0.19031 0.19963 0.36515
|
|
191 12D+2 -0.00357 -0.63951 -0.15239 -0.23651 -0.56690
|
|
192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
193 13F 0 0.51206 0.15336 -0.12166 -0.29661 0.29430
|
|
194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
195 13F-1 0.13001 -0.35245 -0.37697 -0.19205 0.36496
|
|
196 13F+2 0.05359 0.30121 0.06326 -0.03487 0.12602
|
|
197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
199 13F-3 -0.25043 0.15963 -0.17925 0.04987 0.28858
|
|
200 14F 0 -0.08708 0.07839 -0.07143 0.15857 0.12760
|
|
201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
202 14F-1 0.21704 -0.17635 0.00559 0.10783 -0.01223
|
|
203 14F+2 -0.16302 0.26762 0.07582 0.08311 0.33862
|
|
204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
206 14F-3 -0.00289 0.12357 0.03741 -0.00941 0.19801
|
|
207 4 H 1S 0.06319 -0.05679 -0.00190 -0.02710 -0.13054
|
|
208 2S 1.05395 1.63926 0.64171 1.41145 2.56434
|
|
209 3S 0.31475 -1.94090 -3.25845 -2.72881 2.14489
|
|
210 4S 1.58101 18.50525 -1.74666 -0.12655 12.14834
|
|
211 5S 0.08445 0.43640 -0.02440 0.07919 0.13816
|
|
212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
213 6PY 0.17055 -0.06087 0.06979 0.26025 0.10892
|
|
214 6PZ -0.00757 0.26282 -0.34927 0.16904 -0.34288
|
|
215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 7PY -0.11871 -0.16974 -0.08308 -0.55623 -0.50804
|
|
217 7PZ -0.12432 -0.04035 0.85401 -0.76621 0.91771
|
|
218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
219 8PY -0.07378 -2.57043 -0.57835 -1.82683 -1.66800
|
|
220 8PZ 0.83236 2.77491 0.39275 0.34677 -1.12982
|
|
221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 9PY 0.26818 2.14102 0.26774 -0.33223 1.17965
|
|
223 9PZ 0.29814 -1.50678 0.63405 -0.65835 -1.41379
|
|
224 10D 0 0.06552 0.07654 -0.17794 -0.27351 -0.22684
|
|
225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 10D-1 -0.19185 -0.38623 -0.01737 -0.18305 -0.00996
|
|
227 10D+2 -0.01448 -0.09665 0.12936 -0.03789 -0.19502
|
|
228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 11D 0 -0.69233 -0.32570 0.34002 0.24527 0.59641
|
|
230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 11D-1 0.41595 1.54889 -0.02598 0.08147 0.88666
|
|
232 11D+2 0.32825 0.78391 0.20548 0.54627 1.25858
|
|
233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 12D 0 -0.06887 -0.12714 0.10391 0.52504 0.41889
|
|
235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 12D-1 0.33643 0.96526 0.19031 0.19963 0.36515
|
|
237 12D+2 -0.00357 0.63951 -0.15239 0.23651 0.56690
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238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
239 13F 0 0.51206 -0.15336 -0.12166 0.29661 -0.29430
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|
240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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241 13F-1 -0.13001 -0.35245 0.37697 -0.19205 0.36496
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|
242 13F+2 0.05359 -0.30121 0.06326 0.03487 -0.12602
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|
243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
245 13F-3 0.25043 0.15963 0.17925 0.04987 0.28858
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|
246 14F 0 -0.08708 -0.07839 -0.07143 -0.15857 -0.12760
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|
247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
248 14F-1 -0.21704 -0.17635 -0.00559 0.10783 -0.01223
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|
249 14F+2 -0.16302 -0.26762 0.07582 -0.08311 -0.33862
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|
250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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252 14F-3 0.00289 0.12357 -0.03741 -0.00941 0.19801
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|
253 5 H 1S -0.06319 -0.05679 -0.00190 0.02710 -0.13054
|
|
254 2S -1.05395 1.63926 0.64171 -1.41145 2.56434
|
|
255 3S -0.31475 -1.94090 -3.25845 2.72881 2.14489
|
|
256 4S -1.58101 18.50525 -1.74666 0.12655 12.14834
|
|
257 5S -0.08445 0.43640 -0.02440 -0.07919 0.13816
|
|
258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
259 6PY 0.17055 0.06087 -0.06979 0.26025 -0.10892
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|
260 6PZ -0.00757 -0.26282 0.34927 0.16904 0.34288
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|
261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
262 7PY -0.11871 0.16974 0.08308 -0.55623 0.50804
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|
263 7PZ -0.12432 0.04035 -0.85401 -0.76621 -0.91771
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264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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265 8PY -0.07378 2.57043 0.57835 -1.82683 1.66800
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|
266 8PZ 0.83236 -2.77491 -0.39275 0.34677 1.12982
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267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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268 9PY 0.26818 -2.14102 -0.26774 -0.33223 -1.17965
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|
269 9PZ 0.29814 1.50678 -0.63405 -0.65835 1.41379
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270 10D 0 -0.06552 0.07654 -0.17794 0.27351 -0.22684
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271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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272 10D-1 0.19185 -0.38623 -0.01737 0.18305 -0.00996
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|
273 10D+2 0.01448 -0.09665 0.12936 0.03789 -0.19502
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274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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275 11D 0 0.69233 -0.32570 0.34002 -0.24527 0.59641
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276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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277 11D-1 -0.41595 1.54889 -0.02598 -0.08147 0.88666
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278 11D+2 -0.32825 0.78391 0.20548 -0.54627 1.25858
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279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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280 12D 0 0.06887 -0.12714 0.10391 -0.52504 0.41889
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281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
282 12D-1 -0.33643 0.96526 0.19031 -0.19963 0.36515
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|
283 12D+2 0.00357 0.63951 -0.15239 -0.23651 0.56690
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284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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285 13F 0 0.51206 0.15336 0.12166 0.29661 0.29430
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286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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287 13F-1 -0.13001 0.35245 -0.37697 -0.19205 -0.36496
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|
288 13F+2 0.05359 0.30121 -0.06326 0.03487 0.12602
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289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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291 13F-3 0.25043 -0.15963 -0.17925 0.04987 -0.28858
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292 14F 0 -0.08708 0.07839 0.07143 -0.15857 0.12760
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293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
294 14F-1 -0.21704 0.17635 0.00559 0.10783 0.01223
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|
295 14F+2 -0.16302 0.26762 -0.07582 -0.08311 0.33862
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296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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298 14F-3 0.00289 -0.12357 0.03741 -0.00941 -0.19801
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|
299 6 H 1S -0.06319 0.05679 -0.00190 -0.02710 0.13054
|
|
300 2S -1.05395 -1.63926 0.64171 1.41145 -2.56434
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|
301 3S -0.31475 1.94090 -3.25845 -2.72881 -2.14489
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302 4S -1.58101 -18.50525 -1.74666 -0.12655 -12.14834
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303 5S -0.08445 -0.43640 -0.02440 0.07919 -0.13816
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304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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305 6PY -0.17055 0.06087 0.06979 0.26025 -0.10892
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|
306 6PZ -0.00757 0.26282 0.34927 -0.16904 -0.34288
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307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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308 7PY 0.11871 0.16974 -0.08308 -0.55623 0.50804
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309 7PZ -0.12432 -0.04035 -0.85401 0.76621 0.91771
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310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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311 8PY 0.07378 2.57043 -0.57835 -1.82683 1.66800
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312 8PZ 0.83236 2.77491 -0.39275 -0.34677 -1.12982
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313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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314 9PY -0.26818 -2.14102 0.26774 -0.33223 -1.17965
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|
315 9PZ 0.29814 -1.50678 -0.63405 0.65835 -1.41379
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316 10D 0 -0.06552 -0.07654 -0.17794 -0.27351 0.22684
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317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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318 10D-1 -0.19185 -0.38623 0.01737 0.18305 -0.00996
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319 10D+2 0.01448 0.09665 0.12936 -0.03789 0.19502
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320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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321 11D 0 0.69233 0.32570 0.34002 0.24527 -0.59641
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322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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323 11D-1 0.41595 1.54889 0.02598 -0.08147 0.88666
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324 11D+2 -0.32825 -0.78391 0.20548 0.54627 -1.25858
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325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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326 12D 0 0.06887 0.12714 0.10391 0.52504 -0.41889
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327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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328 12D-1 0.33643 0.96526 -0.19031 -0.19963 0.36515
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329 12D+2 0.00357 -0.63951 -0.15239 0.23651 -0.56690
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330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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331 13F 0 0.51206 -0.15336 0.12166 -0.29661 -0.29430
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|
332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
333 13F-1 0.13001 0.35245 0.37697 -0.19205 -0.36496
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334 13F+2 0.05359 -0.30121 -0.06326 -0.03487 -0.12602
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335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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337 13F-3 -0.25043 -0.15963 0.17925 0.04987 -0.28858
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338 14F 0 -0.08708 -0.07839 0.07143 0.15857 -0.12760
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339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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340 14F-1 0.21704 0.17635 -0.00559 0.10783 0.01223
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341 14F+2 -0.16302 -0.26762 -0.07582 0.08311 -0.33862
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342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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344 14F-3 -0.00289 -0.12357 -0.03741 -0.00941 -0.19801
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|
301 302 303 304 305
|
|
(B1U)--V (AU)--V (B3U)--V (AG)--V (B2G)--V
|
|
Eigenvalues -- 8.93440 9.04712 9.08443 9.12503 9.13436
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|
1 1 C 1S -0.00463 0.00000 0.00000 0.05803 0.00000
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2 2S -0.09922 0.00000 0.00000 -0.12354 0.00000
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3 3S -2.59468 0.00000 0.00000 -2.71745 0.00000
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4 4S 14.77011 0.00000 0.00000 8.40652 0.00000
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5 5S 9.07858 0.00000 0.00000 6.83107 0.00000
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6 6S 6.57234 0.00000 0.00000 0.48337 0.00000
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7 7PX 0.00000 0.00000 0.02751 0.00000 -0.32406
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8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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9 7PZ 0.15537 0.00000 0.00000 -0.35839 0.00000
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10 8PX 0.00000 0.00000 -0.05609 0.00000 0.47990
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11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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12 8PZ -1.65234 0.00000 0.00000 1.42401 0.00000
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13 9PX 0.00000 0.00000 0.19770 0.00000 3.97806
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14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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15 9PZ -12.39491 0.00000 0.00000 1.26404 0.00000
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16 10PX 0.00000 0.00000 0.03574 0.00000 2.34884
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17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
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18 10PZ 9.67479 0.00000 0.00000 1.21123 0.00000
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19 11PX 0.00000 0.00000 0.00119 0.00000 0.19706
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20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
21 11PZ -0.64147 0.00000 0.00000 0.02735 0.00000
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22 12D 0 -0.28649 0.00000 0.00000 -0.08565 0.00000
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23 12D+1 0.00000 0.00000 0.02549 0.00000 0.62303
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24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 12D+2 0.16148 0.00000 0.00000 0.63023 0.00000
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26 12D-2 0.00000 -0.34216 0.00000 0.00000 0.00000
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27 13D 0 3.09505 0.00000 0.00000 0.20911 0.00000
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28 13D+1 0.00000 0.00000 0.03294 0.00000 -2.26794
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29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 13D+2 0.65550 0.00000 0.00000 -1.43839 0.00000
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31 13D-2 0.00000 1.46911 0.00000 0.00000 0.00000
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32 14D 0 5.71018 0.00000 0.00000 -0.58924 0.00000
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33 14D+1 0.00000 0.00000 1.15674 0.00000 -3.51658
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34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 14D+2 4.17253 0.00000 0.00000 -2.20405 0.00000
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36 14D-2 0.00000 2.99125 0.00000 0.00000 0.00000
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|
37 15D 0 -0.78669 0.00000 0.00000 0.03523 0.00000
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|
38 15D+1 0.00000 0.00000 0.03414 0.00000 -0.61801
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39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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40 15D+2 -1.43245 0.00000 0.00000 -0.04078 0.00000
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41 15D-2 0.00000 1.09401 0.00000 0.00000 0.00000
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42 16F 0 0.32537 0.00000 0.00000 0.01489 0.00000
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43 16F+1 0.00000 0.00000 -0.14895 0.00000 0.71827
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44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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45 16F+2 0.23352 0.00000 0.00000 -0.00773 0.00000
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46 16F-2 0.00000 0.13629 0.00000 0.00000 0.00000
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47 16F+3 0.00000 0.00000 -0.06369 0.00000 0.05980
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48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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49 17F 0 -2.57699 0.00000 0.00000 -0.44392 0.00000
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50 17F+1 0.00000 0.00000 0.47128 0.00000 0.86436
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51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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52 17F+2 -2.36059 0.00000 0.00000 -0.32046 0.00000
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|
53 17F-2 0.00000 -0.66287 0.00000 0.00000 0.00000
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54 17F+3 0.00000 0.00000 0.35351 0.00000 -0.51942
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55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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56 18F 0 -3.89411 0.00000 0.00000 -0.26152 0.00000
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57 18F+1 0.00000 0.00000 0.16146 0.00000 0.15247
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58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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59 18F+2 -4.58983 0.00000 0.00000 -0.34428 0.00000
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60 18F-2 0.00000 -1.41822 0.00000 0.00000 0.00000
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61 18F+3 0.00000 0.00000 0.16665 0.00000 -0.26331
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62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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63 19G 0 -0.01030 0.00000 0.00000 -0.02464 0.00000
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64 19G+1 0.00000 0.00000 -0.17351 0.00000 -0.79141
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65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 19G+2 -0.32355 0.00000 0.00000 -0.14495 0.00000
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67 19G-2 0.00000 0.90915 0.00000 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.12826 0.00000 -0.07132
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69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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70 19G+4 0.00099 0.00000 0.00000 -0.11724 0.00000
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71 19G-4 0.00000 0.27448 0.00000 0.00000 0.00000
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|
72 20G 0 1.19349 0.00000 0.00000 0.67895 0.00000
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73 20G+1 0.00000 0.00000 0.37461 0.00000 -0.09080
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74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 20G+2 1.67035 0.00000 0.00000 0.63496 0.00000
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76 20G-2 0.00000 1.57395 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 -0.14346 0.00000 0.53431
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|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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79 20G+4 0.21517 0.00000 0.00000 0.44133 0.00000
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|
80 20G-4 0.00000 0.43910 0.00000 0.00000 0.00000
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|
81 2 C 1S 0.00463 0.00000 0.00000 0.05803 0.00000
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|
82 2S 0.09922 0.00000 0.00000 -0.12354 0.00000
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83 3S 2.59468 0.00000 0.00000 -2.71745 0.00000
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|
84 4S -14.77011 0.00000 0.00000 8.40652 0.00000
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85 5S -9.07858 0.00000 0.00000 6.83107 0.00000
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86 6S -6.57234 0.00000 0.00000 0.48337 0.00000
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|
87 7PX 0.00000 0.00000 0.02751 0.00000 0.32406
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88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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89 7PZ 0.15537 0.00000 0.00000 0.35839 0.00000
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|
90 8PX 0.00000 0.00000 -0.05609 0.00000 -0.47990
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|
91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
92 8PZ -1.65234 0.00000 0.00000 -1.42401 0.00000
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93 9PX 0.00000 0.00000 0.19770 0.00000 -3.97806
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94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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95 9PZ -12.39491 0.00000 0.00000 -1.26404 0.00000
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96 10PX 0.00000 0.00000 0.03574 0.00000 -2.34884
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97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
98 10PZ 9.67479 0.00000 0.00000 -1.21123 0.00000
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|
99 11PX 0.00000 0.00000 0.00119 0.00000 -0.19706
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100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
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101 11PZ -0.64147 0.00000 0.00000 -0.02735 0.00000
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102 12D 0 0.28649 0.00000 0.00000 -0.08565 0.00000
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103 12D+1 0.00000 0.00000 -0.02549 0.00000 0.62303
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104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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105 12D+2 -0.16148 0.00000 0.00000 0.63023 0.00000
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106 12D-2 0.00000 0.34216 0.00000 0.00000 0.00000
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107 13D 0 -3.09505 0.00000 0.00000 0.20911 0.00000
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108 13D+1 0.00000 0.00000 -0.03294 0.00000 -2.26794
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109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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110 13D+2 -0.65550 0.00000 0.00000 -1.43839 0.00000
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111 13D-2 0.00000 -1.46911 0.00000 0.00000 0.00000
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112 14D 0 -5.71018 0.00000 0.00000 -0.58924 0.00000
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113 14D+1 0.00000 0.00000 -1.15674 0.00000 -3.51658
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114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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115 14D+2 -4.17253 0.00000 0.00000 -2.20405 0.00000
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|
116 14D-2 0.00000 -2.99125 0.00000 0.00000 0.00000
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117 15D 0 0.78669 0.00000 0.00000 0.03523 0.00000
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118 15D+1 0.00000 0.00000 -0.03414 0.00000 -0.61801
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119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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120 15D+2 1.43245 0.00000 0.00000 -0.04078 0.00000
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121 15D-2 0.00000 -1.09401 0.00000 0.00000 0.00000
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|
122 16F 0 0.32537 0.00000 0.00000 -0.01489 0.00000
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|
123 16F+1 0.00000 0.00000 -0.14895 0.00000 -0.71827
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|
124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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125 16F+2 0.23352 0.00000 0.00000 0.00773 0.00000
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|
126 16F-2 0.00000 0.13629 0.00000 0.00000 0.00000
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127 16F+3 0.00000 0.00000 -0.06369 0.00000 -0.05980
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128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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129 17F 0 -2.57699 0.00000 0.00000 0.44392 0.00000
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|
130 17F+1 0.00000 0.00000 0.47128 0.00000 -0.86436
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|
131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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132 17F+2 -2.36059 0.00000 0.00000 0.32046 0.00000
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133 17F-2 0.00000 -0.66287 0.00000 0.00000 0.00000
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|
134 17F+3 0.00000 0.00000 0.35351 0.00000 0.51942
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|
135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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136 18F 0 -3.89411 0.00000 0.00000 0.26152 0.00000
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|
137 18F+1 0.00000 0.00000 0.16146 0.00000 -0.15247
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138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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139 18F+2 -4.58983 0.00000 0.00000 0.34428 0.00000
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140 18F-2 0.00000 -1.41822 0.00000 0.00000 0.00000
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141 18F+3 0.00000 0.00000 0.16665 0.00000 0.26331
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|
142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
143 19G 0 0.01030 0.00000 0.00000 -0.02464 0.00000
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|
144 19G+1 0.00000 0.00000 0.17351 0.00000 -0.79141
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|
145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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146 19G+2 0.32355 0.00000 0.00000 -0.14495 0.00000
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147 19G-2 0.00000 -0.90915 0.00000 0.00000 0.00000
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148 19G+3 0.00000 0.00000 -0.12826 0.00000 -0.07132
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149 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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150 19G+4 -0.00099 0.00000 0.00000 -0.11724 0.00000
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|
151 19G-4 0.00000 -0.27448 0.00000 0.00000 0.00000
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|
152 20G 0 -1.19349 0.00000 0.00000 0.67895 0.00000
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|
153 20G+1 0.00000 0.00000 -0.37461 0.00000 -0.09080
|
|
154 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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155 20G+2 -1.67035 0.00000 0.00000 0.63496 0.00000
|
|
156 20G-2 0.00000 -1.57395 0.00000 0.00000 0.00000
|
|
157 20G+3 0.00000 0.00000 0.14346 0.00000 0.53431
|
|
158 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 20G+4 -0.21517 0.00000 0.00000 0.44133 0.00000
|
|
160 20G-4 0.00000 -0.43910 0.00000 0.00000 0.00000
|
|
161 3 H 1S -0.10142 0.00000 0.00000 0.24406 0.00000
|
|
162 2S -0.84626 0.00000 0.00000 -0.69847 0.00000
|
|
163 3S -1.31898 0.00000 0.00000 -5.30194 0.00000
|
|
164 4S -8.33284 0.00000 0.00000 -2.12432 0.00000
|
|
165 5S 0.01048 0.00000 0.00000 -0.06676 0.00000
|
|
166 6PX 0.00000 0.17775 0.01441 0.00000 -0.05030
|
|
167 6PY -0.10045 0.00000 0.00000 0.09422 0.00000
|
|
168 6PZ -0.37020 0.00000 0.00000 -0.12685 0.00000
|
|
169 7PX 0.00000 -0.38152 0.03230 0.00000 0.12995
|
|
170 7PY 0.26708 0.00000 0.00000 0.19416 0.00000
|
|
171 7PZ 1.07192 0.00000 0.00000 0.75473 0.00000
|
|
172 8PX 0.00000 -0.76455 -0.10295 0.00000 0.02929
|
|
173 8PY -2.03740 0.00000 0.00000 1.36064 0.00000
|
|
174 8PZ -2.77234 0.00000 0.00000 1.72942 0.00000
|
|
175 9PX 0.00000 -0.81096 -0.01757 0.00000 0.02563
|
|
176 9PY 0.48640 0.00000 0.00000 0.51925 0.00000
|
|
177 9PZ 0.59551 0.00000 0.00000 0.27493 0.00000
|
|
178 10D 0 -0.18206 0.00000 0.00000 0.25077 0.00000
|
|
179 10D+1 0.00000 0.08237 0.57698 0.00000 -0.39890
|
|
180 10D-1 -0.14885 0.00000 0.00000 0.07812 0.00000
|
|
181 10D+2 0.34768 0.00000 0.00000 -0.40350 0.00000
|
|
182 10D-2 0.00000 -0.34687 -0.36643 0.00000 0.10505
|
|
183 11D 0 0.53464 0.00000 0.00000 -0.34177 0.00000
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|
184 11D+1 0.00000 -0.59338 -0.67650 0.00000 0.57142
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|
185 11D-1 0.81015 0.00000 0.00000 -0.12447 0.00000
|
|
186 11D+2 -0.45797 0.00000 0.00000 0.57184 0.00000
|
|
187 11D-2 0.00000 1.14824 0.35099 0.00000 -0.12253
|
|
188 12D 0 0.28822 0.00000 0.00000 -0.09862 0.00000
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|
189 12D+1 0.00000 0.40510 -0.30289 0.00000 0.32367
|
|
190 12D-1 0.08607 0.00000 0.00000 -0.22366 0.00000
|
|
191 12D+2 -0.71967 0.00000 0.00000 0.16245 0.00000
|
|
192 12D-2 0.00000 0.32387 0.16827 0.00000 -0.22568
|
|
193 13F 0 0.01628 0.00000 0.00000 0.07056 0.00000
|
|
194 13F+1 0.00000 0.43090 0.00745 0.00000 -0.04078
|
|
195 13F-1 -0.45626 0.00000 0.00000 -0.17212 0.00000
|
|
196 13F+2 0.33290 0.00000 0.00000 0.21367 0.00000
|
|
197 13F-2 0.00000 0.13342 0.02964 0.00000 -0.13373
|
|
198 13F+3 0.00000 0.45415 0.03036 0.00000 -0.02561
|
|
199 13F-3 -0.08927 0.00000 0.00000 -0.00311 0.00000
|
|
200 14F 0 -0.03846 0.00000 0.00000 0.02951 0.00000
|
|
201 14F+1 0.00000 0.09504 0.23182 0.00000 -0.23956
|
|
202 14F-1 -0.04429 0.00000 0.00000 -0.00154 0.00000
|
|
203 14F+2 0.07740 0.00000 0.00000 -0.08347 0.00000
|
|
204 14F-2 0.00000 -0.04210 0.21868 0.00000 -0.11125
|
|
205 14F+3 0.00000 0.22330 0.16327 0.00000 -0.07765
|
|
206 14F-3 0.13847 0.00000 0.00000 -0.19122 0.00000
|
|
207 4 H 1S -0.10142 0.00000 0.00000 0.24406 0.00000
|
|
208 2S -0.84626 0.00000 0.00000 -0.69847 0.00000
|
|
209 3S -1.31898 0.00000 0.00000 -5.30194 0.00000
|
|
210 4S -8.33284 0.00000 0.00000 -2.12432 0.00000
|
|
211 5S 0.01048 0.00000 0.00000 -0.06676 0.00000
|
|
212 6PX 0.00000 -0.17775 0.01441 0.00000 -0.05030
|
|
213 6PY 0.10045 0.00000 0.00000 -0.09422 0.00000
|
|
214 6PZ -0.37020 0.00000 0.00000 -0.12685 0.00000
|
|
215 7PX 0.00000 0.38152 0.03230 0.00000 0.12995
|
|
216 7PY -0.26708 0.00000 0.00000 -0.19416 0.00000
|
|
217 7PZ 1.07192 0.00000 0.00000 0.75473 0.00000
|
|
218 8PX 0.00000 0.76455 -0.10295 0.00000 0.02929
|
|
219 8PY 2.03740 0.00000 0.00000 -1.36064 0.00000
|
|
220 8PZ -2.77234 0.00000 0.00000 1.72942 0.00000
|
|
221 9PX 0.00000 0.81096 -0.01757 0.00000 0.02563
|
|
222 9PY -0.48640 0.00000 0.00000 -0.51925 0.00000
|
|
223 9PZ 0.59551 0.00000 0.00000 0.27493 0.00000
|
|
224 10D 0 -0.18206 0.00000 0.00000 0.25077 0.00000
|
|
225 10D+1 0.00000 -0.08237 0.57698 0.00000 -0.39890
|
|
226 10D-1 0.14885 0.00000 0.00000 -0.07812 0.00000
|
|
227 10D+2 0.34768 0.00000 0.00000 -0.40350 0.00000
|
|
228 10D-2 0.00000 -0.34687 0.36643 0.00000 -0.10505
|
|
229 11D 0 0.53464 0.00000 0.00000 -0.34177 0.00000
|
|
230 11D+1 0.00000 0.59338 -0.67650 0.00000 0.57142
|
|
231 11D-1 -0.81015 0.00000 0.00000 0.12447 0.00000
|
|
232 11D+2 -0.45797 0.00000 0.00000 0.57184 0.00000
|
|
233 11D-2 0.00000 1.14824 -0.35099 0.00000 0.12253
|
|
234 12D 0 0.28822 0.00000 0.00000 -0.09862 0.00000
|
|
235 12D+1 0.00000 -0.40510 -0.30289 0.00000 0.32367
|
|
236 12D-1 -0.08607 0.00000 0.00000 0.22366 0.00000
|
|
237 12D+2 -0.71967 0.00000 0.00000 0.16245 0.00000
|
|
238 12D-2 0.00000 0.32387 -0.16827 0.00000 0.22568
|
|
239 13F 0 0.01628 0.00000 0.00000 0.07056 0.00000
|
|
240 13F+1 0.00000 -0.43090 0.00745 0.00000 -0.04078
|
|
241 13F-1 0.45626 0.00000 0.00000 0.17212 0.00000
|
|
242 13F+2 0.33290 0.00000 0.00000 0.21367 0.00000
|
|
243 13F-2 0.00000 0.13342 -0.02964 0.00000 0.13373
|
|
244 13F+3 0.00000 -0.45415 0.03036 0.00000 -0.02561
|
|
245 13F-3 0.08927 0.00000 0.00000 0.00311 0.00000
|
|
246 14F 0 -0.03846 0.00000 0.00000 0.02951 0.00000
|
|
247 14F+1 0.00000 -0.09504 0.23182 0.00000 -0.23956
|
|
248 14F-1 0.04429 0.00000 0.00000 0.00154 0.00000
|
|
249 14F+2 0.07740 0.00000 0.00000 -0.08347 0.00000
|
|
250 14F-2 0.00000 -0.04210 -0.21868 0.00000 0.11125
|
|
251 14F+3 0.00000 -0.22330 0.16327 0.00000 -0.07765
|
|
252 14F-3 -0.13847 0.00000 0.00000 0.19122 0.00000
|
|
253 5 H 1S 0.10142 0.00000 0.00000 0.24406 0.00000
|
|
254 2S 0.84626 0.00000 0.00000 -0.69847 0.00000
|
|
255 3S 1.31898 0.00000 0.00000 -5.30194 0.00000
|
|
256 4S 8.33284 0.00000 0.00000 -2.12432 0.00000
|
|
257 5S -0.01048 0.00000 0.00000 -0.06676 0.00000
|
|
258 6PX 0.00000 -0.17775 0.01441 0.00000 0.05030
|
|
259 6PY 0.10045 0.00000 0.00000 0.09422 0.00000
|
|
260 6PZ -0.37020 0.00000 0.00000 0.12685 0.00000
|
|
261 7PX 0.00000 0.38152 0.03230 0.00000 -0.12995
|
|
262 7PY -0.26708 0.00000 0.00000 0.19416 0.00000
|
|
263 7PZ 1.07192 0.00000 0.00000 -0.75473 0.00000
|
|
264 8PX 0.00000 0.76455 -0.10295 0.00000 -0.02929
|
|
265 8PY 2.03740 0.00000 0.00000 1.36064 0.00000
|
|
266 8PZ -2.77234 0.00000 0.00000 -1.72942 0.00000
|
|
267 9PX 0.00000 0.81096 -0.01757 0.00000 -0.02563
|
|
268 9PY -0.48640 0.00000 0.00000 0.51925 0.00000
|
|
269 9PZ 0.59551 0.00000 0.00000 -0.27493 0.00000
|
|
270 10D 0 0.18206 0.00000 0.00000 0.25077 0.00000
|
|
271 10D+1 0.00000 0.08237 -0.57698 0.00000 -0.39890
|
|
272 10D-1 -0.14885 0.00000 0.00000 -0.07812 0.00000
|
|
273 10D+2 -0.34768 0.00000 0.00000 -0.40350 0.00000
|
|
274 10D-2 0.00000 0.34687 -0.36643 0.00000 -0.10505
|
|
275 11D 0 -0.53464 0.00000 0.00000 -0.34177 0.00000
|
|
276 11D+1 0.00000 -0.59338 0.67650 0.00000 0.57142
|
|
277 11D-1 0.81015 0.00000 0.00000 0.12447 0.00000
|
|
278 11D+2 0.45797 0.00000 0.00000 0.57184 0.00000
|
|
279 11D-2 0.00000 -1.14824 0.35099 0.00000 0.12253
|
|
280 12D 0 -0.28822 0.00000 0.00000 -0.09862 0.00000
|
|
281 12D+1 0.00000 0.40510 0.30289 0.00000 0.32367
|
|
282 12D-1 0.08607 0.00000 0.00000 0.22366 0.00000
|
|
283 12D+2 0.71967 0.00000 0.00000 0.16245 0.00000
|
|
284 12D-2 0.00000 -0.32387 0.16827 0.00000 0.22568
|
|
285 13F 0 0.01628 0.00000 0.00000 -0.07056 0.00000
|
|
286 13F+1 0.00000 -0.43090 0.00745 0.00000 0.04078
|
|
287 13F-1 0.45626 0.00000 0.00000 -0.17212 0.00000
|
|
288 13F+2 0.33290 0.00000 0.00000 -0.21367 0.00000
|
|
289 13F-2 0.00000 0.13342 -0.02964 0.00000 -0.13373
|
|
290 13F+3 0.00000 -0.45415 0.03036 0.00000 0.02561
|
|
291 13F-3 0.08927 0.00000 0.00000 -0.00311 0.00000
|
|
292 14F 0 -0.03846 0.00000 0.00000 -0.02951 0.00000
|
|
293 14F+1 0.00000 -0.09504 0.23182 0.00000 0.23956
|
|
294 14F-1 0.04429 0.00000 0.00000 -0.00154 0.00000
|
|
295 14F+2 0.07740 0.00000 0.00000 0.08347 0.00000
|
|
296 14F-2 0.00000 -0.04210 -0.21868 0.00000 -0.11125
|
|
297 14F+3 0.00000 -0.22330 0.16327 0.00000 0.07765
|
|
298 14F-3 -0.13847 0.00000 0.00000 -0.19122 0.00000
|
|
299 6 H 1S 0.10142 0.00000 0.00000 0.24406 0.00000
|
|
300 2S 0.84626 0.00000 0.00000 -0.69847 0.00000
|
|
301 3S 1.31898 0.00000 0.00000 -5.30194 0.00000
|
|
302 4S 8.33284 0.00000 0.00000 -2.12432 0.00000
|
|
303 5S -0.01048 0.00000 0.00000 -0.06676 0.00000
|
|
304 6PX 0.00000 0.17775 0.01441 0.00000 0.05030
|
|
305 6PY -0.10045 0.00000 0.00000 -0.09422 0.00000
|
|
306 6PZ -0.37020 0.00000 0.00000 0.12685 0.00000
|
|
307 7PX 0.00000 -0.38152 0.03230 0.00000 -0.12995
|
|
308 7PY 0.26708 0.00000 0.00000 -0.19416 0.00000
|
|
309 7PZ 1.07192 0.00000 0.00000 -0.75473 0.00000
|
|
310 8PX 0.00000 -0.76455 -0.10295 0.00000 -0.02929
|
|
311 8PY -2.03740 0.00000 0.00000 -1.36064 0.00000
|
|
312 8PZ -2.77234 0.00000 0.00000 -1.72942 0.00000
|
|
313 9PX 0.00000 -0.81096 -0.01757 0.00000 -0.02563
|
|
314 9PY 0.48640 0.00000 0.00000 -0.51925 0.00000
|
|
315 9PZ 0.59551 0.00000 0.00000 -0.27493 0.00000
|
|
316 10D 0 0.18206 0.00000 0.00000 0.25077 0.00000
|
|
317 10D+1 0.00000 -0.08237 -0.57698 0.00000 -0.39890
|
|
318 10D-1 0.14885 0.00000 0.00000 0.07812 0.00000
|
|
319 10D+2 -0.34768 0.00000 0.00000 -0.40350 0.00000
|
|
320 10D-2 0.00000 0.34687 0.36643 0.00000 0.10505
|
|
321 11D 0 -0.53464 0.00000 0.00000 -0.34177 0.00000
|
|
322 11D+1 0.00000 0.59338 0.67650 0.00000 0.57142
|
|
323 11D-1 -0.81015 0.00000 0.00000 -0.12447 0.00000
|
|
324 11D+2 0.45797 0.00000 0.00000 0.57184 0.00000
|
|
325 11D-2 0.00000 -1.14824 -0.35099 0.00000 -0.12253
|
|
326 12D 0 -0.28822 0.00000 0.00000 -0.09862 0.00000
|
|
327 12D+1 0.00000 -0.40510 0.30289 0.00000 0.32367
|
|
328 12D-1 -0.08607 0.00000 0.00000 -0.22366 0.00000
|
|
329 12D+2 0.71967 0.00000 0.00000 0.16245 0.00000
|
|
330 12D-2 0.00000 -0.32387 -0.16827 0.00000 -0.22568
|
|
331 13F 0 0.01628 0.00000 0.00000 -0.07056 0.00000
|
|
332 13F+1 0.00000 0.43090 0.00745 0.00000 0.04078
|
|
333 13F-1 -0.45626 0.00000 0.00000 0.17212 0.00000
|
|
334 13F+2 0.33290 0.00000 0.00000 -0.21367 0.00000
|
|
335 13F-2 0.00000 0.13342 0.02964 0.00000 0.13373
|
|
336 13F+3 0.00000 0.45415 0.03036 0.00000 0.02561
|
|
337 13F-3 -0.08927 0.00000 0.00000 0.00311 0.00000
|
|
338 14F 0 -0.03846 0.00000 0.00000 -0.02951 0.00000
|
|
339 14F+1 0.00000 0.09504 0.23182 0.00000 0.23956
|
|
340 14F-1 -0.04429 0.00000 0.00000 0.00154 0.00000
|
|
341 14F+2 0.07740 0.00000 0.00000 0.08347 0.00000
|
|
342 14F-2 0.00000 -0.04210 0.21868 0.00000 0.11125
|
|
343 14F+3 0.00000 0.22330 0.16327 0.00000 0.07765
|
|
344 14F-3 0.13847 0.00000 0.00000 0.19122 0.00000
|
|
306 307 308 309 310
|
|
(B2U)--V (B1G)--V (B2G)--V (B3G)--V (AG)--V
|
|
Eigenvalues -- 9.20323 9.26196 9.44379 9.48030 9.52168
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.07884
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.10635
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 1.42481
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -1.03740
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 5.00609
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.87859
|
|
7 7PX 0.00000 0.00000 0.19490 0.00000 0.00000
|
|
8 7PY -0.27347 0.00000 0.00000 -0.03358 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.30833
|
|
10 8PX 0.00000 0.00000 -0.12132 0.00000 0.00000
|
|
11 8PY 0.63501 0.00000 0.00000 -1.12238 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 -2.40945
|
|
13 9PX 0.00000 0.00000 -2.50414 0.00000 0.00000
|
|
14 9PY 6.05156 0.00000 0.00000 16.17620 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 3.73081
|
|
16 10PX 0.00000 0.00000 -0.41133 0.00000 0.00000
|
|
17 10PY 0.82681 0.00000 0.00000 3.15874 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 1.93843
|
|
19 11PX 0.00000 0.00000 0.06384 0.00000 0.00000
|
|
20 11PY 0.00934 0.00000 0.00000 0.35332 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.11555
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.58778
|
|
23 12D+1 0.00000 0.00000 -0.59369 0.00000 0.00000
|
|
24 12D-1 -0.43889 0.00000 0.00000 -0.22318 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 -0.18050
|
|
26 12D-2 0.00000 -0.25829 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 -0.50702
|
|
28 13D+1 0.00000 0.00000 2.82459 0.00000 0.00000
|
|
29 13D-1 1.15804 0.00000 0.00000 -0.07960 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.29217
|
|
31 13D-2 0.00000 1.73153 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 -0.15048
|
|
33 14D+1 0.00000 0.00000 -0.25272 0.00000 0.00000
|
|
34 14D-1 0.45095 0.00000 0.00000 4.66458 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 -1.25607
|
|
36 14D-2 0.00000 1.76864 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 -0.13690
|
|
38 15D+1 0.00000 0.00000 -0.06591 0.00000 0.00000
|
|
39 15D-1 0.36162 0.00000 0.00000 -1.73893 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 -0.39499
|
|
41 15D-2 0.00000 -0.03964 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 -0.18877
|
|
43 16F+1 0.00000 0.00000 -0.45351 0.00000 0.00000
|
|
44 16F-1 -0.26681 0.00000 0.00000 0.14781 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 -0.03348
|
|
46 16F-2 0.00000 0.18319 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 -0.02408 0.00000 0.00000
|
|
48 16F-3 -0.01983 0.00000 0.00000 0.18100 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 1.70456
|
|
50 17F+1 0.00000 0.00000 -2.12879 0.00000 0.00000
|
|
51 17F-1 0.28091 0.00000 0.00000 0.46134 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.08463
|
|
53 17F-2 0.00000 0.62794 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 -0.89009 0.00000 0.00000
|
|
55 17F-3 -0.71899 0.00000 0.00000 -1.64817 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.48462
|
|
57 18F+1 0.00000 0.00000 -0.53856 0.00000 0.00000
|
|
58 18F-1 -0.94244 0.00000 0.00000 -0.06042 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.09292
|
|
60 18F-2 0.00000 0.28164 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 -0.07691 0.00000 0.00000
|
|
62 18F-3 -0.40616 0.00000 0.00000 -0.85276 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 -0.30814
|
|
64 19G+1 0.00000 0.00000 0.73711 0.00000 0.00000
|
|
65 19G-1 -0.20095 0.00000 0.00000 -0.75139 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.14315
|
|
67 19G-2 0.00000 0.03243 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 -0.25179 0.00000 0.00000
|
|
69 19G-3 -0.07992 0.00000 0.00000 0.04596 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 -0.05068
|
|
71 19G-4 0.00000 0.10277 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.10403
|
|
73 20G+1 0.00000 0.00000 0.02735 0.00000 0.00000
|
|
74 20G-1 0.39142 0.00000 0.00000 0.45251 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 -0.17106
|
|
76 20G-2 0.00000 -0.23608 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.94157 0.00000 0.00000
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343 14F+3 0.00000 0.00222 0.07596 0.00000 0.00000
|
|
344 14F-3 -0.21003 0.00000 0.00000 0.14052 0.10333
|
|
311 312 313 314 315
|
|
(B1G)--V (AU)--V (B1U)--V (B3U)--V (B3G)--V
|
|
Eigenvalues -- 9.53211 9.63480 9.66696 9.70900 9.74693
|
|
1 1 C 1S 0.00000 0.00000 -0.03459 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.02900 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.74889 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 1.69456 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 20.24923 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 8.24762 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 -0.08423 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 -0.05564
|
|
9 7PZ 0.00000 0.00000 0.30438 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.02289 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 1.29516
|
|
12 8PZ 0.00000 0.00000 -1.29227 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 5.30321 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 -14.07325
|
|
15 9PZ 0.00000 0.00000 2.72459 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.73609 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 -17.30307
|
|
18 10PZ 0.00000 0.00000 -2.78941 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.05364 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.77942
|
|
21 11PZ 0.00000 0.00000 -1.30978 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 -0.20259 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 -0.24253 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 -0.64765
|
|
25 12D+2 0.00000 0.00000 -0.00437 0.00000 0.00000
|
|
26 12D-2 -0.06975 -0.06206 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 2.24302 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 1.39407 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 4.33809
|
|
30 13D+2 0.00000 0.00000 0.58576 0.00000 0.00000
|
|
31 13D-2 0.75268 0.58910 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 -0.31991 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 1.41708 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 -0.45907
|
|
35 14D+2 0.00000 0.00000 -4.24413 0.00000 0.00000
|
|
36 14D-2 0.72248 1.34094 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 1.04757 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.09012 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 -2.57888
|
|
40 15D+2 0.00000 0.00000 -0.66363 0.00000 0.00000
|
|
41 15D-2 -0.09327 -0.03042 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 -0.18774 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 -0.00373 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 -0.48069
|
|
45 16F+2 0.00000 0.00000 0.03369 0.00000 0.00000
|
|
46 16F-2 0.02338 0.05438 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00673 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 -0.23759
|
|
49 17F 0 0.00000 0.00000 -0.06295 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.31952 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 -0.00524
|
|
52 17F+2 0.00000 0.00000 -0.62298 0.00000 0.00000
|
|
53 17F-2 1.37694 0.87639 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 -1.60311 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 1.09815
|
|
56 18F 0 0.00000 0.00000 0.62694 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 -0.53376 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 -0.30905
|
|
59 18F+2 0.00000 0.00000 0.34154 0.00000 0.00000
|
|
60 18F-2 0.31011 -0.32064 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 -0.38843 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.91267
|
|
63 19G 0 0.00000 0.00000 0.02410 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 -0.00379 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.60651
|
|
66 19G+2 0.00000 0.00000 -0.20810 0.00000 0.00000
|
|
67 19G-2 -0.17518 -0.81341 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.02652 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 -0.04744
|
|
70 19G+4 0.00000 0.00000 -0.22392 0.00000 0.00000
|
|
71 19G-4 -0.11156 -0.21789 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 1.15495 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 -0.31760 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 3.21369
|
|
75 20G+2 0.00000 0.00000 0.97092 0.00000 0.00000
|
|
76 20G-2 1.18898 0.65110 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 -0.73890 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 1.17844
|
|
79 20G+4 0.00000 0.00000 1.05704 0.00000 0.00000
|
|
80 20G-4 0.20526 -0.02128 0.00000 0.00000 0.00000
|
|
81 2 C 1S 0.00000 0.00000 0.03459 0.00000 0.00000
|
|
82 2S 0.00000 0.00000 0.02900 0.00000 0.00000
|
|
83 3S 0.00000 0.00000 0.74889 0.00000 0.00000
|
|
84 4S 0.00000 0.00000 -1.69456 0.00000 0.00000
|
|
85 5S 0.00000 0.00000 -20.24923 0.00000 0.00000
|
|
86 6S 0.00000 0.00000 -8.24762 0.00000 0.00000
|
|
87 7PX 0.00000 0.00000 0.00000 -0.08423 0.00000
|
|
88 7PY 0.00000 0.00000 0.00000 0.00000 0.05564
|
|
89 7PZ 0.00000 0.00000 0.30438 0.00000 0.00000
|
|
90 8PX 0.00000 0.00000 0.00000 0.02289 0.00000
|
|
91 8PY 0.00000 0.00000 0.00000 0.00000 -1.29516
|
|
92 8PZ 0.00000 0.00000 -1.29227 0.00000 0.00000
|
|
93 9PX 0.00000 0.00000 0.00000 5.30321 0.00000
|
|
94 9PY 0.00000 0.00000 0.00000 0.00000 14.07325
|
|
95 9PZ 0.00000 0.00000 2.72459 0.00000 0.00000
|
|
96 10PX 0.00000 0.00000 0.00000 0.73609 0.00000
|
|
97 10PY 0.00000 0.00000 0.00000 0.00000 17.30307
|
|
98 10PZ 0.00000 0.00000 -2.78941 0.00000 0.00000
|
|
99 11PX 0.00000 0.00000 0.00000 0.05364 0.00000
|
|
100 11PY 0.00000 0.00000 0.00000 0.00000 -0.77942
|
|
101 11PZ 0.00000 0.00000 -1.30978 0.00000 0.00000
|
|
102 12D 0 0.00000 0.00000 0.20259 0.00000 0.00000
|
|
103 12D+1 0.00000 0.00000 0.00000 0.24253 0.00000
|
|
104 12D-1 0.00000 0.00000 0.00000 0.00000 -0.64765
|
|
105 12D+2 0.00000 0.00000 0.00437 0.00000 0.00000
|
|
106 12D-2 -0.06975 0.06206 0.00000 0.00000 0.00000
|
|
107 13D 0 0.00000 0.00000 -2.24302 0.00000 0.00000
|
|
108 13D+1 0.00000 0.00000 0.00000 -1.39407 0.00000
|
|
109 13D-1 0.00000 0.00000 0.00000 0.00000 4.33809
|
|
110 13D+2 0.00000 0.00000 -0.58576 0.00000 0.00000
|
|
111 13D-2 0.75268 -0.58910 0.00000 0.00000 0.00000
|
|
112 14D 0 0.00000 0.00000 0.31991 0.00000 0.00000
|
|
113 14D+1 0.00000 0.00000 0.00000 -1.41708 0.00000
|
|
114 14D-1 0.00000 0.00000 0.00000 0.00000 -0.45907
|
|
115 14D+2 0.00000 0.00000 4.24413 0.00000 0.00000
|
|
116 14D-2 0.72248 -1.34094 0.00000 0.00000 0.00000
|
|
117 15D 0 0.00000 0.00000 -1.04757 0.00000 0.00000
|
|
118 15D+1 0.00000 0.00000 0.00000 -0.09012 0.00000
|
|
119 15D-1 0.00000 0.00000 0.00000 0.00000 -2.57888
|
|
120 15D+2 0.00000 0.00000 0.66363 0.00000 0.00000
|
|
121 15D-2 -0.09327 0.03042 0.00000 0.00000 0.00000
|
|
122 16F 0 0.00000 0.00000 -0.18774 0.00000 0.00000
|
|
123 16F+1 0.00000 0.00000 0.00000 -0.00373 0.00000
|
|
124 16F-1 0.00000 0.00000 0.00000 0.00000 0.48069
|
|
125 16F+2 0.00000 0.00000 0.03369 0.00000 0.00000
|
|
126 16F-2 -0.02338 0.05438 0.00000 0.00000 0.00000
|
|
127 16F+3 0.00000 0.00000 0.00000 0.00673 0.00000
|
|
128 16F-3 0.00000 0.00000 0.00000 0.00000 0.23759
|
|
129 17F 0 0.00000 0.00000 -0.06295 0.00000 0.00000
|
|
130 17F+1 0.00000 0.00000 0.00000 0.31952 0.00000
|
|
131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00524
|
|
132 17F+2 0.00000 0.00000 -0.62298 0.00000 0.00000
|
|
133 17F-2 -1.37694 0.87639 0.00000 0.00000 0.00000
|
|
134 17F+3 0.00000 0.00000 0.00000 -1.60311 0.00000
|
|
135 17F-3 0.00000 0.00000 0.00000 0.00000 -1.09815
|
|
136 18F 0 0.00000 0.00000 0.62694 0.00000 0.00000
|
|
137 18F+1 0.00000 0.00000 0.00000 -0.53376 0.00000
|
|
138 18F-1 0.00000 0.00000 0.00000 0.00000 0.30905
|
|
139 18F+2 0.00000 0.00000 0.34154 0.00000 0.00000
|
|
140 18F-2 -0.31011 -0.32064 0.00000 0.00000 0.00000
|
|
141 18F+3 0.00000 0.00000 0.00000 -0.38843 0.00000
|
|
142 18F-3 0.00000 0.00000 0.00000 0.00000 -0.91267
|
|
143 19G 0 0.00000 0.00000 -0.02410 0.00000 0.00000
|
|
144 19G+1 0.00000 0.00000 0.00000 0.00379 0.00000
|
|
145 19G-1 0.00000 0.00000 0.00000 0.00000 0.60651
|
|
146 19G+2 0.00000 0.00000 0.20810 0.00000 0.00000
|
|
147 19G-2 -0.17518 0.81341 0.00000 0.00000 0.00000
|
|
148 19G+3 0.00000 0.00000 0.00000 -0.02652 0.00000
|
|
149 19G-3 0.00000 0.00000 0.00000 0.00000 -0.04744
|
|
150 19G+4 0.00000 0.00000 0.22392 0.00000 0.00000
|
|
151 19G-4 -0.11156 0.21789 0.00000 0.00000 0.00000
|
|
152 20G 0 0.00000 0.00000 -1.15495 0.00000 0.00000
|
|
153 20G+1 0.00000 0.00000 0.00000 0.31760 0.00000
|
|
154 20G-1 0.00000 0.00000 0.00000 0.00000 3.21369
|
|
155 20G+2 0.00000 0.00000 -0.97092 0.00000 0.00000
|
|
156 20G-2 1.18898 -0.65110 0.00000 0.00000 0.00000
|
|
157 20G+3 0.00000 0.00000 0.00000 0.73890 0.00000
|
|
158 20G-3 0.00000 0.00000 0.00000 0.00000 1.17844
|
|
159 20G+4 0.00000 0.00000 -1.05704 0.00000 0.00000
|
|
160 20G-4 0.20526 0.02128 0.00000 0.00000 0.00000
|
|
161 3 H 1S 0.00000 0.00000 0.06989 0.00000 -0.08593
|
|
162 2S 0.00000 0.00000 -0.06137 0.00000 2.35927
|
|
163 3S 0.00000 0.00000 -5.25527 0.00000 4.52138
|
|
164 4S 0.00000 0.00000 -1.97650 0.00000 17.79977
|
|
165 5S 0.00000 0.00000 0.33746 0.00000 -0.25104
|
|
166 6PX 0.39141 0.32832 0.00000 0.70679 0.00000
|
|
167 6PY 0.00000 0.00000 -0.13714 0.00000 -0.57729
|
|
168 6PZ 0.00000 0.00000 -0.16793 0.00000 0.46677
|
|
169 7PX -0.91274 -0.69118 0.00000 -1.58744 0.00000
|
|
170 7PY 0.00000 0.00000 0.08483 0.00000 1.68315
|
|
171 7PZ 0.00000 0.00000 0.50461 0.00000 -1.60163
|
|
172 8PX -1.24804 -0.81614 0.00000 -2.30648 0.00000
|
|
173 8PY 0.00000 0.00000 0.51974 0.00000 1.21642
|
|
174 8PZ 0.00000 0.00000 0.77023 0.00000 -2.03708
|
|
175 9PX -0.01538 -0.03946 0.00000 -0.37175 0.00000
|
|
176 9PY 0.00000 0.00000 0.09403 0.00000 -2.15545
|
|
177 9PZ 0.00000 0.00000 -0.56211 0.00000 -1.82395
|
|
178 10D 0 0.00000 0.00000 0.34255 0.00000 -0.01856
|
|
179 10D+1 0.37349 0.33306 0.00000 -0.30965 0.00000
|
|
180 10D-1 0.00000 0.00000 -0.42638 0.00000 -0.28261
|
|
181 10D+2 0.00000 0.00000 -0.37805 0.00000 -0.27609
|
|
182 10D-2 -0.56790 -0.47260 0.00000 -0.47002 0.00000
|
|
183 11D 0 0.00000 0.00000 -0.34309 0.00000 0.51144
|
|
184 11D+1 -0.39607 -0.05437 0.00000 0.91082 0.00000
|
|
185 11D-1 0.00000 0.00000 1.07003 0.00000 0.66975
|
|
186 11D+2 0.00000 0.00000 0.82303 0.00000 1.54553
|
|
187 11D-2 1.37183 0.78221 0.00000 1.36172 0.00000
|
|
188 12D 0 0.00000 0.00000 -0.20633 0.00000 0.20440
|
|
189 12D+1 -0.18201 -0.04045 0.00000 0.45621 0.00000
|
|
190 12D-1 0.00000 0.00000 0.82680 0.00000 0.16407
|
|
191 12D+2 0.00000 0.00000 0.15261 0.00000 0.68108
|
|
192 12D-2 0.38585 0.28623 0.00000 0.38831 0.00000
|
|
193 13F 0 0.00000 0.00000 0.10064 0.00000 0.18874
|
|
194 13F+1 0.05493 -0.19319 0.00000 -0.02013 0.00000
|
|
195 13F-1 0.00000 0.00000 -0.24732 0.00000 -0.05832
|
|
196 13F+2 0.00000 0.00000 0.14283 0.00000 -0.00250
|
|
197 13F-2 -0.13877 -0.22355 0.00000 -0.18102 0.00000
|
|
198 13F+3 0.17816 -0.07888 0.00000 0.22703 0.00000
|
|
199 13F-3 0.00000 0.00000 -0.19559 0.00000 -0.09461
|
|
200 14F 0 0.00000 0.00000 0.34924 0.00000 0.21052
|
|
201 14F+1 0.26892 0.22016 0.00000 0.04152 0.00000
|
|
202 14F-1 0.00000 0.00000 -0.27533 0.00000 -0.17233
|
|
203 14F+2 0.00000 0.00000 0.22204 0.00000 -0.06615
|
|
204 14F-2 0.10602 0.07761 0.00000 -0.28585 0.00000
|
|
205 14F+3 0.30718 0.22504 0.00000 0.08694 0.00000
|
|
206 14F-3 0.00000 0.00000 -0.29647 0.00000 -0.26482
|
|
207 4 H 1S 0.00000 0.00000 0.06989 0.00000 0.08593
|
|
208 2S 0.00000 0.00000 -0.06137 0.00000 -2.35927
|
|
209 3S 0.00000 0.00000 -5.25527 0.00000 -4.52138
|
|
210 4S 0.00000 0.00000 -1.97650 0.00000 -17.79977
|
|
211 5S 0.00000 0.00000 0.33746 0.00000 0.25104
|
|
212 6PX -0.39141 -0.32832 0.00000 0.70679 0.00000
|
|
213 6PY 0.00000 0.00000 0.13714 0.00000 -0.57729
|
|
214 6PZ 0.00000 0.00000 -0.16793 0.00000 -0.46677
|
|
215 7PX 0.91274 0.69118 0.00000 -1.58744 0.00000
|
|
216 7PY 0.00000 0.00000 -0.08483 0.00000 1.68315
|
|
217 7PZ 0.00000 0.00000 0.50461 0.00000 1.60163
|
|
218 8PX 1.24804 0.81614 0.00000 -2.30648 0.00000
|
|
219 8PY 0.00000 0.00000 -0.51974 0.00000 1.21642
|
|
220 8PZ 0.00000 0.00000 0.77023 0.00000 2.03708
|
|
221 9PX 0.01538 0.03946 0.00000 -0.37175 0.00000
|
|
222 9PY 0.00000 0.00000 -0.09403 0.00000 -2.15545
|
|
223 9PZ 0.00000 0.00000 -0.56211 0.00000 1.82395
|
|
224 10D 0 0.00000 0.00000 0.34255 0.00000 0.01856
|
|
225 10D+1 -0.37349 -0.33306 0.00000 -0.30965 0.00000
|
|
226 10D-1 0.00000 0.00000 0.42638 0.00000 -0.28261
|
|
227 10D+2 0.00000 0.00000 -0.37805 0.00000 0.27609
|
|
228 10D-2 -0.56790 -0.47260 0.00000 0.47002 0.00000
|
|
229 11D 0 0.00000 0.00000 -0.34309 0.00000 -0.51144
|
|
230 11D+1 0.39607 0.05437 0.00000 0.91082 0.00000
|
|
231 11D-1 0.00000 0.00000 -1.07003 0.00000 0.66975
|
|
232 11D+2 0.00000 0.00000 0.82303 0.00000 -1.54553
|
|
233 11D-2 1.37183 0.78221 0.00000 -1.36172 0.00000
|
|
234 12D 0 0.00000 0.00000 -0.20633 0.00000 -0.20440
|
|
235 12D+1 0.18201 0.04045 0.00000 0.45621 0.00000
|
|
236 12D-1 0.00000 0.00000 -0.82680 0.00000 0.16407
|
|
237 12D+2 0.00000 0.00000 0.15261 0.00000 -0.68108
|
|
238 12D-2 0.38585 0.28623 0.00000 -0.38831 0.00000
|
|
239 13F 0 0.00000 0.00000 0.10064 0.00000 -0.18874
|
|
240 13F+1 -0.05493 0.19319 0.00000 -0.02013 0.00000
|
|
241 13F-1 0.00000 0.00000 0.24732 0.00000 -0.05832
|
|
242 13F+2 0.00000 0.00000 0.14283 0.00000 0.00250
|
|
243 13F-2 -0.13877 -0.22355 0.00000 0.18102 0.00000
|
|
244 13F+3 -0.17816 0.07888 0.00000 0.22703 0.00000
|
|
245 13F-3 0.00000 0.00000 0.19559 0.00000 -0.09461
|
|
246 14F 0 0.00000 0.00000 0.34924 0.00000 -0.21052
|
|
247 14F+1 -0.26892 -0.22016 0.00000 0.04152 0.00000
|
|
248 14F-1 0.00000 0.00000 0.27533 0.00000 -0.17233
|
|
249 14F+2 0.00000 0.00000 0.22204 0.00000 0.06615
|
|
250 14F-2 0.10602 0.07761 0.00000 0.28585 0.00000
|
|
251 14F+3 -0.30718 -0.22504 0.00000 0.08694 0.00000
|
|
252 14F-3 0.00000 0.00000 0.29647 0.00000 -0.26482
|
|
253 5 H 1S 0.00000 0.00000 -0.06989 0.00000 0.08593
|
|
254 2S 0.00000 0.00000 0.06137 0.00000 -2.35927
|
|
255 3S 0.00000 0.00000 5.25527 0.00000 -4.52138
|
|
256 4S 0.00000 0.00000 1.97650 0.00000 -17.79977
|
|
257 5S 0.00000 0.00000 -0.33746 0.00000 0.25104
|
|
258 6PX 0.39141 -0.32832 0.00000 0.70679 0.00000
|
|
259 6PY 0.00000 0.00000 0.13714 0.00000 0.57729
|
|
260 6PZ 0.00000 0.00000 -0.16793 0.00000 0.46677
|
|
261 7PX -0.91274 0.69118 0.00000 -1.58744 0.00000
|
|
262 7PY 0.00000 0.00000 -0.08483 0.00000 -1.68315
|
|
263 7PZ 0.00000 0.00000 0.50461 0.00000 -1.60163
|
|
264 8PX -1.24804 0.81614 0.00000 -2.30648 0.00000
|
|
265 8PY 0.00000 0.00000 -0.51974 0.00000 -1.21642
|
|
266 8PZ 0.00000 0.00000 0.77023 0.00000 -2.03708
|
|
267 9PX -0.01538 0.03946 0.00000 -0.37175 0.00000
|
|
268 9PY 0.00000 0.00000 -0.09403 0.00000 2.15545
|
|
269 9PZ 0.00000 0.00000 -0.56211 0.00000 -1.82395
|
|
270 10D 0 0.00000 0.00000 -0.34255 0.00000 0.01856
|
|
271 10D+1 -0.37349 0.33306 0.00000 0.30965 0.00000
|
|
272 10D-1 0.00000 0.00000 -0.42638 0.00000 -0.28261
|
|
273 10D+2 0.00000 0.00000 0.37805 0.00000 0.27609
|
|
274 10D-2 -0.56790 0.47260 0.00000 -0.47002 0.00000
|
|
275 11D 0 0.00000 0.00000 0.34309 0.00000 -0.51144
|
|
276 11D+1 0.39607 -0.05437 0.00000 -0.91082 0.00000
|
|
277 11D-1 0.00000 0.00000 1.07003 0.00000 0.66975
|
|
278 11D+2 0.00000 0.00000 -0.82303 0.00000 -1.54553
|
|
279 11D-2 1.37183 -0.78221 0.00000 1.36172 0.00000
|
|
280 12D 0 0.00000 0.00000 0.20633 0.00000 -0.20440
|
|
281 12D+1 0.18201 -0.04045 0.00000 -0.45621 0.00000
|
|
282 12D-1 0.00000 0.00000 0.82680 0.00000 0.16407
|
|
283 12D+2 0.00000 0.00000 -0.15261 0.00000 -0.68108
|
|
284 12D-2 0.38585 -0.28623 0.00000 0.38831 0.00000
|
|
285 13F 0 0.00000 0.00000 0.10064 0.00000 0.18874
|
|
286 13F+1 0.05493 0.19319 0.00000 -0.02013 0.00000
|
|
287 13F-1 0.00000 0.00000 0.24732 0.00000 0.05832
|
|
288 13F+2 0.00000 0.00000 0.14283 0.00000 -0.00250
|
|
289 13F-2 0.13877 -0.22355 0.00000 0.18102 0.00000
|
|
290 13F+3 0.17816 0.07888 0.00000 0.22703 0.00000
|
|
291 13F-3 0.00000 0.00000 0.19559 0.00000 0.09461
|
|
292 14F 0 0.00000 0.00000 0.34924 0.00000 0.21052
|
|
293 14F+1 0.26892 -0.22016 0.00000 0.04152 0.00000
|
|
294 14F-1 0.00000 0.00000 0.27533 0.00000 0.17233
|
|
295 14F+2 0.00000 0.00000 0.22204 0.00000 -0.06615
|
|
296 14F-2 -0.10602 0.07761 0.00000 0.28585 0.00000
|
|
297 14F+3 0.30718 -0.22504 0.00000 0.08694 0.00000
|
|
298 14F-3 0.00000 0.00000 0.29647 0.00000 0.26482
|
|
299 6 H 1S 0.00000 0.00000 -0.06989 0.00000 -0.08593
|
|
300 2S 0.00000 0.00000 0.06137 0.00000 2.35927
|
|
301 3S 0.00000 0.00000 5.25527 0.00000 4.52138
|
|
302 4S 0.00000 0.00000 1.97650 0.00000 17.79977
|
|
303 5S 0.00000 0.00000 -0.33746 0.00000 -0.25104
|
|
304 6PX -0.39141 0.32832 0.00000 0.70679 0.00000
|
|
305 6PY 0.00000 0.00000 -0.13714 0.00000 0.57729
|
|
306 6PZ 0.00000 0.00000 -0.16793 0.00000 -0.46677
|
|
307 7PX 0.91274 -0.69118 0.00000 -1.58744 0.00000
|
|
308 7PY 0.00000 0.00000 0.08483 0.00000 -1.68315
|
|
309 7PZ 0.00000 0.00000 0.50461 0.00000 1.60163
|
|
310 8PX 1.24804 -0.81614 0.00000 -2.30648 0.00000
|
|
311 8PY 0.00000 0.00000 0.51974 0.00000 -1.21642
|
|
312 8PZ 0.00000 0.00000 0.77023 0.00000 2.03708
|
|
313 9PX 0.01538 -0.03946 0.00000 -0.37175 0.00000
|
|
314 9PY 0.00000 0.00000 0.09403 0.00000 2.15545
|
|
315 9PZ 0.00000 0.00000 -0.56211 0.00000 1.82395
|
|
316 10D 0 0.00000 0.00000 -0.34255 0.00000 -0.01856
|
|
317 10D+1 0.37349 -0.33306 0.00000 0.30965 0.00000
|
|
318 10D-1 0.00000 0.00000 0.42638 0.00000 -0.28261
|
|
319 10D+2 0.00000 0.00000 0.37805 0.00000 -0.27609
|
|
320 10D-2 -0.56790 0.47260 0.00000 0.47002 0.00000
|
|
321 11D 0 0.00000 0.00000 0.34309 0.00000 0.51144
|
|
322 11D+1 -0.39607 0.05437 0.00000 -0.91082 0.00000
|
|
323 11D-1 0.00000 0.00000 -1.07003 0.00000 0.66975
|
|
324 11D+2 0.00000 0.00000 -0.82303 0.00000 1.54553
|
|
325 11D-2 1.37183 -0.78221 0.00000 -1.36172 0.00000
|
|
326 12D 0 0.00000 0.00000 0.20633 0.00000 0.20440
|
|
327 12D+1 -0.18201 0.04045 0.00000 -0.45621 0.00000
|
|
328 12D-1 0.00000 0.00000 -0.82680 0.00000 0.16407
|
|
329 12D+2 0.00000 0.00000 -0.15261 0.00000 0.68108
|
|
330 12D-2 0.38585 -0.28623 0.00000 -0.38831 0.00000
|
|
331 13F 0 0.00000 0.00000 0.10064 0.00000 -0.18874
|
|
332 13F+1 -0.05493 -0.19319 0.00000 -0.02013 0.00000
|
|
333 13F-1 0.00000 0.00000 -0.24732 0.00000 0.05832
|
|
334 13F+2 0.00000 0.00000 0.14283 0.00000 0.00250
|
|
335 13F-2 0.13877 -0.22355 0.00000 -0.18102 0.00000
|
|
336 13F+3 -0.17816 -0.07888 0.00000 0.22703 0.00000
|
|
337 13F-3 0.00000 0.00000 -0.19559 0.00000 0.09461
|
|
338 14F 0 0.00000 0.00000 0.34924 0.00000 -0.21052
|
|
339 14F+1 -0.26892 0.22016 0.00000 0.04152 0.00000
|
|
340 14F-1 0.00000 0.00000 -0.27533 0.00000 0.17233
|
|
341 14F+2 0.00000 0.00000 0.22204 0.00000 0.06615
|
|
342 14F-2 -0.10602 0.07761 0.00000 -0.28585 0.00000
|
|
343 14F+3 -0.30718 0.22504 0.00000 0.08694 0.00000
|
|
344 14F-3 0.00000 0.00000 -0.29647 0.00000 0.26482
|
|
316 317 318 319 320
|
|
(AG)--V (AU)--V (B2G)--V (B1U)--V (B2U)--V
|
|
Eigenvalues -- 9.74988 9.81456 9.93559 9.96854 9.97283
|
|
1 1 C 1S -0.05535 0.00000 0.00000 0.10662 0.00000
|
|
2 2S 0.11860 0.00000 0.00000 -0.08212 0.00000
|
|
3 3S 1.00074 0.00000 0.00000 0.74557 0.00000
|
|
4 4S 5.33048 0.00000 0.00000 -6.81320 0.00000
|
|
5 5S 11.39096 0.00000 0.00000 -16.89709 0.00000
|
|
6 6S 0.57487 0.00000 0.00000 -6.58772 0.00000
|
|
7 7PX 0.00000 0.00000 -0.29881 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.19663
|
|
9 7PZ 0.24529 0.00000 0.00000 -0.55873 0.00000
|
|
10 8PX 0.00000 0.00000 0.51978 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 -0.23087
|
|
12 8PZ -1.84708 0.00000 0.00000 -0.49707 0.00000
|
|
13 9PX 0.00000 0.00000 8.74707 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 -1.57787
|
|
15 9PZ 2.35823 0.00000 0.00000 22.45676 0.00000
|
|
16 10PX 0.00000 0.00000 2.24073 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 -0.01946
|
|
18 10PZ 3.28250 0.00000 0.00000 10.20673 0.00000
|
|
19 11PX 0.00000 0.00000 0.24875 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 -0.14032
|
|
21 11PZ 0.12683 0.00000 0.00000 1.59483 0.00000
|
|
22 12D 0 0.55379 0.00000 0.00000 0.30892 0.00000
|
|
23 12D+1 0.00000 0.00000 -0.01029 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 -0.07512
|
|
25 12D+2 -0.02005 0.00000 0.00000 0.41938 0.00000
|
|
26 12D-2 0.00000 -0.05551 0.00000 0.00000 0.00000
|
|
27 13D 0 -1.67614 0.00000 0.00000 -1.89331 0.00000
|
|
28 13D+1 0.00000 0.00000 0.59816 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 2.03299
|
|
30 13D+2 -0.84827 0.00000 0.00000 -0.02629 0.00000
|
|
31 13D-2 0.00000 0.61941 0.00000 0.00000 0.00000
|
|
32 14D 0 -3.36945 0.00000 0.00000 -6.07334 0.00000
|
|
33 14D+1 0.00000 0.00000 0.65051 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 1.80585
|
|
35 14D+2 -3.22100 0.00000 0.00000 -2.68689 0.00000
|
|
36 14D-2 0.00000 2.71562 0.00000 0.00000 0.00000
|
|
37 15D 0 -1.79316 0.00000 0.00000 -0.98601 0.00000
|
|
38 15D+1 0.00000 0.00000 0.16477 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.62627
|
|
40 15D+2 -0.94859 0.00000 0.00000 -0.39173 0.00000
|
|
41 15D-2 0.00000 1.12768 0.00000 0.00000 0.00000
|
|
42 16F 0 -0.09870 0.00000 0.00000 1.05410 0.00000
|
|
43 16F+1 0.00000 0.00000 -0.09546 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.07919
|
|
45 16F+2 0.04533 0.00000 0.00000 0.34843 0.00000
|
|
46 16F-2 0.00000 -0.25706 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 -0.27571 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.16612
|
|
49 17F 0 -0.37686 0.00000 0.00000 -1.76032 0.00000
|
|
50 17F+1 0.00000 0.00000 1.37017 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 2.97313
|
|
52 17F+2 -1.04870 0.00000 0.00000 -3.87323 0.00000
|
|
53 17F-2 0.00000 2.35644 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 -1.52591 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.78407
|
|
56 18F 0 -0.35610 0.00000 0.00000 0.46933 0.00000
|
|
57 18F+1 0.00000 0.00000 0.67265 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 -0.07600
|
|
59 18F+2 -0.74086 0.00000 0.00000 0.15030 0.00000
|
|
60 18F-2 0.00000 -0.45870 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 -0.10821 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.01744
|
|
63 19G 0 -0.21593 0.00000 0.00000 -0.57568 0.00000
|
|
64 19G+1 0.00000 0.00000 -0.03900 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 -0.02766
|
|
66 19G+2 0.05951 0.00000 0.00000 -0.04176 0.00000
|
|
67 19G-2 0.00000 -0.22165 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 -0.10615 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.18558
|
|
70 19G+4 -0.16765 0.00000 0.00000 0.06602 0.00000
|
|
71 19G-4 0.00000 0.13171 0.00000 0.00000 0.00000
|
|
72 20G 0 -0.97400 0.00000 0.00000 1.49529 0.00000
|
|
73 20G+1 0.00000 0.00000 -0.52075 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.36762
|
|
75 20G+2 -0.82797 0.00000 0.00000 1.62411 0.00000
|
|
76 20G-2 0.00000 -1.23571 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 -1.41986 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 -0.15825
|
|
79 20G+4 0.08595 0.00000 0.00000 0.55143 0.00000
|
|
80 20G-4 0.00000 -1.14099 0.00000 0.00000 0.00000
|
|
81 2 C 1S -0.05535 0.00000 0.00000 -0.10662 0.00000
|
|
82 2S 0.11860 0.00000 0.00000 0.08212 0.00000
|
|
83 3S 1.00074 0.00000 0.00000 -0.74557 0.00000
|
|
84 4S 5.33048 0.00000 0.00000 6.81320 0.00000
|
|
85 5S 11.39096 0.00000 0.00000 16.89709 0.00000
|
|
86 6S 0.57487 0.00000 0.00000 6.58772 0.00000
|
|
87 7PX 0.00000 0.00000 0.29881 0.00000 0.00000
|
|
88 7PY 0.00000 0.00000 0.00000 0.00000 0.19663
|
|
89 7PZ -0.24529 0.00000 0.00000 -0.55873 0.00000
|
|
90 8PX 0.00000 0.00000 -0.51978 0.00000 0.00000
|
|
91 8PY 0.00000 0.00000 0.00000 0.00000 -0.23087
|
|
92 8PZ 1.84708 0.00000 0.00000 -0.49707 0.00000
|
|
93 9PX 0.00000 0.00000 -8.74707 0.00000 0.00000
|
|
94 9PY 0.00000 0.00000 0.00000 0.00000 -1.57787
|
|
95 9PZ -2.35823 0.00000 0.00000 22.45676 0.00000
|
|
96 10PX 0.00000 0.00000 -2.24073 0.00000 0.00000
|
|
97 10PY 0.00000 0.00000 0.00000 0.00000 -0.01946
|
|
98 10PZ -3.28250 0.00000 0.00000 10.20673 0.00000
|
|
99 11PX 0.00000 0.00000 -0.24875 0.00000 0.00000
|
|
100 11PY 0.00000 0.00000 0.00000 0.00000 -0.14032
|
|
101 11PZ -0.12683 0.00000 0.00000 1.59483 0.00000
|
|
102 12D 0 0.55379 0.00000 0.00000 -0.30892 0.00000
|
|
103 12D+1 0.00000 0.00000 -0.01029 0.00000 0.00000
|
|
104 12D-1 0.00000 0.00000 0.00000 0.00000 0.07512
|
|
105 12D+2 -0.02005 0.00000 0.00000 -0.41938 0.00000
|
|
106 12D-2 0.00000 0.05551 0.00000 0.00000 0.00000
|
|
107 13D 0 -1.67614 0.00000 0.00000 1.89331 0.00000
|
|
108 13D+1 0.00000 0.00000 0.59816 0.00000 0.00000
|
|
109 13D-1 0.00000 0.00000 0.00000 0.00000 -2.03299
|
|
110 13D+2 -0.84827 0.00000 0.00000 0.02629 0.00000
|
|
111 13D-2 0.00000 -0.61941 0.00000 0.00000 0.00000
|
|
112 14D 0 -3.36945 0.00000 0.00000 6.07334 0.00000
|
|
113 14D+1 0.00000 0.00000 0.65051 0.00000 0.00000
|
|
114 14D-1 0.00000 0.00000 0.00000 0.00000 -1.80585
|
|
115 14D+2 -3.22100 0.00000 0.00000 2.68689 0.00000
|
|
116 14D-2 0.00000 -2.71562 0.00000 0.00000 0.00000
|
|
117 15D 0 -1.79316 0.00000 0.00000 0.98601 0.00000
|
|
118 15D+1 0.00000 0.00000 0.16477 0.00000 0.00000
|
|
119 15D-1 0.00000 0.00000 0.00000 0.00000 -0.62627
|
|
120 15D+2 -0.94859 0.00000 0.00000 0.39173 0.00000
|
|
121 15D-2 0.00000 -1.12768 0.00000 0.00000 0.00000
|
|
122 16F 0 0.09870 0.00000 0.00000 1.05410 0.00000
|
|
123 16F+1 0.00000 0.00000 0.09546 0.00000 0.00000
|
|
124 16F-1 0.00000 0.00000 0.00000 0.00000 0.07919
|
|
125 16F+2 -0.04533 0.00000 0.00000 0.34843 0.00000
|
|
126 16F-2 0.00000 -0.25706 0.00000 0.00000 0.00000
|
|
127 16F+3 0.00000 0.00000 0.27571 0.00000 0.00000
|
|
128 16F-3 0.00000 0.00000 0.00000 0.00000 0.16612
|
|
129 17F 0 0.37686 0.00000 0.00000 -1.76032 0.00000
|
|
130 17F+1 0.00000 0.00000 -1.37017 0.00000 0.00000
|
|
131 17F-1 0.00000 0.00000 0.00000 0.00000 2.97313
|
|
132 17F+2 1.04870 0.00000 0.00000 -3.87323 0.00000
|
|
133 17F-2 0.00000 2.35644 0.00000 0.00000 0.00000
|
|
134 17F+3 0.00000 0.00000 1.52591 0.00000 0.00000
|
|
135 17F-3 0.00000 0.00000 0.00000 0.00000 0.78407
|
|
136 18F 0 0.35610 0.00000 0.00000 0.46933 0.00000
|
|
137 18F+1 0.00000 0.00000 -0.67265 0.00000 0.00000
|
|
138 18F-1 0.00000 0.00000 0.00000 0.00000 -0.07600
|
|
139 18F+2 0.74086 0.00000 0.00000 0.15030 0.00000
|
|
140 18F-2 0.00000 -0.45870 0.00000 0.00000 0.00000
|
|
141 18F+3 0.00000 0.00000 0.10821 0.00000 0.00000
|
|
142 18F-3 0.00000 0.00000 0.00000 0.00000 0.01744
|
|
143 19G 0 -0.21593 0.00000 0.00000 0.57568 0.00000
|
|
144 19G+1 0.00000 0.00000 -0.03900 0.00000 0.00000
|
|
145 19G-1 0.00000 0.00000 0.00000 0.00000 0.02766
|
|
146 19G+2 0.05951 0.00000 0.00000 0.04176 0.00000
|
|
147 19G-2 0.00000 0.22165 0.00000 0.00000 0.00000
|
|
148 19G+3 0.00000 0.00000 -0.10615 0.00000 0.00000
|
|
149 19G-3 0.00000 0.00000 0.00000 0.00000 -0.18558
|
|
150 19G+4 -0.16765 0.00000 0.00000 -0.06602 0.00000
|
|
151 19G-4 0.00000 -0.13171 0.00000 0.00000 0.00000
|
|
152 20G 0 -0.97400 0.00000 0.00000 -1.49529 0.00000
|
|
153 20G+1 0.00000 0.00000 -0.52075 0.00000 0.00000
|
|
154 20G-1 0.00000 0.00000 0.00000 0.00000 -0.36762
|
|
155 20G+2 -0.82797 0.00000 0.00000 -1.62411 0.00000
|
|
156 20G-2 0.00000 1.23571 0.00000 0.00000 0.00000
|
|
157 20G+3 0.00000 0.00000 -1.41986 0.00000 0.00000
|
|
158 20G-3 0.00000 0.00000 0.00000 0.00000 0.15825
|
|
159 20G+4 0.08595 0.00000 0.00000 -0.55143 0.00000
|
|
160 20G-4 0.00000 1.14099 0.00000 0.00000 0.00000
|
|
161 3 H 1S 0.31101 0.00000 0.00000 0.13159 0.19155
|
|
162 2S -1.93610 0.00000 0.00000 -2.33859 -0.66041
|
|
163 3S -5.30873 0.00000 0.00000 -7.08967 -0.98231
|
|
164 4S -3.63234 0.00000 0.00000 -2.23513 -0.60400
|
|
165 5S -0.07128 0.00000 0.00000 -0.59761 0.11693
|
|
166 6PX 0.00000 0.49612 0.89826 0.00000 0.00000
|
|
167 6PY -0.12149 0.00000 0.00000 0.27994 -0.58095
|
|
168 6PZ -0.13828 0.00000 0.00000 0.21522 0.61992
|
|
169 7PX 0.00000 -1.15209 -2.22115 0.00000 0.00000
|
|
170 7PY 0.85137 0.00000 0.00000 0.03824 1.58010
|
|
171 7PZ 0.13883 0.00000 0.00000 0.58703 -1.50578
|
|
172 8PX 0.00000 -1.96286 -2.79233 0.00000 0.00000
|
|
173 8PY -0.36162 0.00000 0.00000 2.05298 1.55436
|
|
174 8PZ 2.20997 0.00000 0.00000 2.10606 -1.95693
|
|
175 9PX 0.00000 -1.02557 -0.76678 0.00000 0.00000
|
|
176 9PY -0.39225 0.00000 0.00000 0.42048 0.43371
|
|
177 9PZ 1.33360 0.00000 0.00000 0.21373 -0.64509
|
|
178 10D 0 0.41041 0.00000 0.00000 -0.13389 -0.27987
|
|
179 10D+1 0.00000 -0.63832 -0.11748 0.00000 0.00000
|
|
180 10D-1 0.34661 0.00000 0.00000 -0.06374 -0.09435
|
|
181 10D+2 0.18783 0.00000 0.00000 -0.30524 -0.29893
|
|
182 10D-2 0.00000 -0.20405 -0.36641 0.00000 0.00000
|
|
183 11D 0 -0.63175 0.00000 0.00000 0.32108 1.58199
|
|
184 11D+1 0.00000 1.50830 0.82331 0.00000 0.00000
|
|
185 11D-1 -0.94701 0.00000 0.00000 0.52620 0.56168
|
|
186 11D+2 -0.53862 0.00000 0.00000 0.15452 1.13836
|
|
187 11D-2 0.00000 0.52132 1.67978 0.00000 0.00000
|
|
188 12D 0 -0.48119 0.00000 0.00000 0.01351 0.63290
|
|
189 12D+1 0.00000 0.81125 0.14419 0.00000 0.00000
|
|
190 12D-1 -0.35564 0.00000 0.00000 -0.08860 0.29850
|
|
191 12D+2 -0.53322 0.00000 0.00000 0.19735 0.41214
|
|
192 12D-2 0.00000 0.25586 0.80401 0.00000 0.00000
|
|
193 13F 0 -0.10383 0.00000 0.00000 0.00312 -0.18246
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194 13F+1 0.00000 -0.10732 0.01102 0.00000 0.00000
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|
195 13F-1 0.27875 0.00000 0.00000 -0.27767 -0.39241
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|
196 13F+2 -0.20583 0.00000 0.00000 0.26907 -0.05719
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|
197 13F-2 0.00000 -0.15669 -0.31482 0.00000 0.00000
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|
198 13F+3 0.00000 -0.04017 0.31011 0.00000 0.00000
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|
199 13F-3 0.25233 0.00000 0.00000 0.08936 -0.07706
|
|
200 14F 0 -0.02142 0.00000 0.00000 -0.01865 -0.08401
|
|
201 14F+1 0.00000 -0.30165 0.08404 0.00000 0.00000
|
|
202 14F-1 0.24178 0.00000 0.00000 -0.19113 -0.24946
|
|
203 14F+2 -0.10184 0.00000 0.00000 0.17867 -0.07126
|
|
204 14F-2 0.00000 -0.26988 -0.14413 0.00000 0.00000
|
|
205 14F+3 0.00000 -0.00429 0.17648 0.00000 0.00000
|
|
206 14F-3 0.12622 0.00000 0.00000 -0.08394 -0.20478
|
|
207 4 H 1S 0.31101 0.00000 0.00000 0.13159 -0.19155
|
|
208 2S -1.93610 0.00000 0.00000 -2.33859 0.66041
|
|
209 3S -5.30873 0.00000 0.00000 -7.08967 0.98231
|
|
210 4S -3.63234 0.00000 0.00000 -2.23513 0.60400
|
|
211 5S -0.07128 0.00000 0.00000 -0.59761 -0.11693
|
|
212 6PX 0.00000 -0.49612 0.89826 0.00000 0.00000
|
|
213 6PY 0.12149 0.00000 0.00000 -0.27994 -0.58095
|
|
214 6PZ -0.13828 0.00000 0.00000 0.21522 -0.61992
|
|
215 7PX 0.00000 1.15209 -2.22115 0.00000 0.00000
|
|
216 7PY -0.85137 0.00000 0.00000 -0.03824 1.58010
|
|
217 7PZ 0.13883 0.00000 0.00000 0.58703 1.50578
|
|
218 8PX 0.00000 1.96286 -2.79233 0.00000 0.00000
|
|
219 8PY 0.36162 0.00000 0.00000 -2.05298 1.55436
|
|
220 8PZ 2.20997 0.00000 0.00000 2.10606 1.95693
|
|
221 9PX 0.00000 1.02557 -0.76678 0.00000 0.00000
|
|
222 9PY 0.39225 0.00000 0.00000 -0.42048 0.43371
|
|
223 9PZ 1.33360 0.00000 0.00000 0.21373 0.64509
|
|
224 10D 0 0.41041 0.00000 0.00000 -0.13389 0.27987
|
|
225 10D+1 0.00000 0.63832 -0.11748 0.00000 0.00000
|
|
226 10D-1 -0.34661 0.00000 0.00000 0.06374 -0.09435
|
|
227 10D+2 0.18783 0.00000 0.00000 -0.30524 0.29893
|
|
228 10D-2 0.00000 -0.20405 0.36641 0.00000 0.00000
|
|
229 11D 0 -0.63175 0.00000 0.00000 0.32108 -1.58199
|
|
230 11D+1 0.00000 -1.50830 0.82331 0.00000 0.00000
|
|
231 11D-1 0.94701 0.00000 0.00000 -0.52620 0.56168
|
|
232 11D+2 -0.53862 0.00000 0.00000 0.15452 -1.13836
|
|
233 11D-2 0.00000 0.52132 -1.67978 0.00000 0.00000
|
|
234 12D 0 -0.48119 0.00000 0.00000 0.01351 -0.63290
|
|
235 12D+1 0.00000 -0.81125 0.14419 0.00000 0.00000
|
|
236 12D-1 0.35564 0.00000 0.00000 0.08860 0.29850
|
|
237 12D+2 -0.53322 0.00000 0.00000 0.19735 -0.41214
|
|
238 12D-2 0.00000 0.25586 -0.80401 0.00000 0.00000
|
|
239 13F 0 -0.10383 0.00000 0.00000 0.00312 0.18246
|
|
240 13F+1 0.00000 0.10732 0.01102 0.00000 0.00000
|
|
241 13F-1 -0.27875 0.00000 0.00000 0.27767 -0.39241
|
|
242 13F+2 -0.20583 0.00000 0.00000 0.26907 0.05719
|
|
243 13F-2 0.00000 -0.15669 0.31482 0.00000 0.00000
|
|
244 13F+3 0.00000 0.04017 0.31011 0.00000 0.00000
|
|
245 13F-3 -0.25233 0.00000 0.00000 -0.08936 -0.07706
|
|
246 14F 0 -0.02142 0.00000 0.00000 -0.01865 0.08401
|
|
247 14F+1 0.00000 0.30165 0.08404 0.00000 0.00000
|
|
248 14F-1 -0.24178 0.00000 0.00000 0.19113 -0.24946
|
|
249 14F+2 -0.10184 0.00000 0.00000 0.17867 0.07126
|
|
250 14F-2 0.00000 -0.26988 0.14413 0.00000 0.00000
|
|
251 14F+3 0.00000 0.00429 0.17648 0.00000 0.00000
|
|
252 14F-3 -0.12622 0.00000 0.00000 0.08394 -0.20478
|
|
253 5 H 1S 0.31101 0.00000 0.00000 -0.13159 0.19155
|
|
254 2S -1.93610 0.00000 0.00000 2.33859 -0.66041
|
|
255 3S -5.30873 0.00000 0.00000 7.08967 -0.98231
|
|
256 4S -3.63234 0.00000 0.00000 2.23513 -0.60400
|
|
257 5S -0.07128 0.00000 0.00000 0.59761 0.11693
|
|
258 6PX 0.00000 -0.49612 -0.89826 0.00000 0.00000
|
|
259 6PY -0.12149 0.00000 0.00000 -0.27994 -0.58095
|
|
260 6PZ 0.13828 0.00000 0.00000 0.21522 -0.61992
|
|
261 7PX 0.00000 1.15209 2.22115 0.00000 0.00000
|
|
262 7PY 0.85137 0.00000 0.00000 -0.03824 1.58010
|
|
263 7PZ -0.13883 0.00000 0.00000 0.58703 1.50578
|
|
264 8PX 0.00000 1.96286 2.79233 0.00000 0.00000
|
|
265 8PY -0.36162 0.00000 0.00000 -2.05298 1.55436
|
|
266 8PZ -2.20997 0.00000 0.00000 2.10606 1.95693
|
|
267 9PX 0.00000 1.02557 0.76678 0.00000 0.00000
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|
268 9PY -0.39225 0.00000 0.00000 -0.42048 0.43371
|
|
269 9PZ -1.33360 0.00000 0.00000 0.21373 0.64509
|
|
270 10D 0 0.41041 0.00000 0.00000 0.13389 -0.27987
|
|
271 10D+1 0.00000 -0.63832 -0.11748 0.00000 0.00000
|
|
272 10D-1 -0.34661 0.00000 0.00000 -0.06374 0.09435
|
|
273 10D+2 0.18783 0.00000 0.00000 0.30524 -0.29893
|
|
274 10D-2 0.00000 0.20405 0.36641 0.00000 0.00000
|
|
275 11D 0 -0.63175 0.00000 0.00000 -0.32108 1.58199
|
|
276 11D+1 0.00000 1.50830 0.82331 0.00000 0.00000
|
|
277 11D-1 0.94701 0.00000 0.00000 0.52620 -0.56168
|
|
278 11D+2 -0.53862 0.00000 0.00000 -0.15452 1.13836
|
|
279 11D-2 0.00000 -0.52132 -1.67978 0.00000 0.00000
|
|
280 12D 0 -0.48119 0.00000 0.00000 -0.01351 0.63290
|
|
281 12D+1 0.00000 0.81125 0.14419 0.00000 0.00000
|
|
282 12D-1 0.35564 0.00000 0.00000 -0.08860 -0.29850
|
|
283 12D+2 -0.53322 0.00000 0.00000 -0.19735 0.41214
|
|
284 12D-2 0.00000 -0.25586 -0.80401 0.00000 0.00000
|
|
285 13F 0 0.10383 0.00000 0.00000 0.00312 0.18246
|
|
286 13F+1 0.00000 0.10732 -0.01102 0.00000 0.00000
|
|
287 13F-1 0.27875 0.00000 0.00000 0.27767 -0.39241
|
|
288 13F+2 0.20583 0.00000 0.00000 0.26907 0.05719
|
|
289 13F-2 0.00000 -0.15669 -0.31482 0.00000 0.00000
|
|
290 13F+3 0.00000 0.04017 -0.31011 0.00000 0.00000
|
|
291 13F-3 0.25233 0.00000 0.00000 -0.08936 -0.07706
|
|
292 14F 0 0.02142 0.00000 0.00000 -0.01865 0.08401
|
|
293 14F+1 0.00000 0.30165 -0.08404 0.00000 0.00000
|
|
294 14F-1 0.24178 0.00000 0.00000 0.19113 -0.24946
|
|
295 14F+2 0.10184 0.00000 0.00000 0.17867 0.07126
|
|
296 14F-2 0.00000 -0.26988 -0.14413 0.00000 0.00000
|
|
297 14F+3 0.00000 0.00429 -0.17648 0.00000 0.00000
|
|
298 14F-3 0.12622 0.00000 0.00000 0.08394 -0.20478
|
|
299 6 H 1S 0.31101 0.00000 0.00000 -0.13159 -0.19155
|
|
300 2S -1.93610 0.00000 0.00000 2.33859 0.66041
|
|
301 3S -5.30873 0.00000 0.00000 7.08967 0.98231
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|
302 4S -3.63234 0.00000 0.00000 2.23513 0.60400
|
|
303 5S -0.07128 0.00000 0.00000 0.59761 -0.11693
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|
304 6PX 0.00000 0.49612 -0.89826 0.00000 0.00000
|
|
305 6PY 0.12149 0.00000 0.00000 0.27994 -0.58095
|
|
306 6PZ 0.13828 0.00000 0.00000 0.21522 0.61992
|
|
307 7PX 0.00000 -1.15209 2.22115 0.00000 0.00000
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|
308 7PY -0.85137 0.00000 0.00000 0.03824 1.58010
|
|
309 7PZ -0.13883 0.00000 0.00000 0.58703 -1.50578
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|
310 8PX 0.00000 -1.96286 2.79233 0.00000 0.00000
|
|
311 8PY 0.36162 0.00000 0.00000 2.05298 1.55436
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|
312 8PZ -2.20997 0.00000 0.00000 2.10606 -1.95693
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|
313 9PX 0.00000 -1.02557 0.76678 0.00000 0.00000
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|
314 9PY 0.39225 0.00000 0.00000 0.42048 0.43371
|
|
315 9PZ -1.33360 0.00000 0.00000 0.21373 -0.64509
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|
316 10D 0 0.41041 0.00000 0.00000 0.13389 0.27987
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|
317 10D+1 0.00000 0.63832 -0.11748 0.00000 0.00000
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318 10D-1 0.34661 0.00000 0.00000 0.06374 0.09435
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|
319 10D+2 0.18783 0.00000 0.00000 0.30524 0.29893
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|
320 10D-2 0.00000 0.20405 -0.36641 0.00000 0.00000
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|
321 11D 0 -0.63175 0.00000 0.00000 -0.32108 -1.58199
|
|
322 11D+1 0.00000 -1.50830 0.82331 0.00000 0.00000
|
|
323 11D-1 -0.94701 0.00000 0.00000 -0.52620 -0.56168
|
|
324 11D+2 -0.53862 0.00000 0.00000 -0.15452 -1.13836
|
|
325 11D-2 0.00000 -0.52132 1.67978 0.00000 0.00000
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|
326 12D 0 -0.48119 0.00000 0.00000 -0.01351 -0.63290
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|
327 12D+1 0.00000 -0.81125 0.14419 0.00000 0.00000
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|
328 12D-1 -0.35564 0.00000 0.00000 0.08860 -0.29850
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|
329 12D+2 -0.53322 0.00000 0.00000 -0.19735 -0.41214
|
|
330 12D-2 0.00000 -0.25586 0.80401 0.00000 0.00000
|
|
331 13F 0 0.10383 0.00000 0.00000 0.00312 -0.18246
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|
332 13F+1 0.00000 -0.10732 -0.01102 0.00000 0.00000
|
|
333 13F-1 -0.27875 0.00000 0.00000 -0.27767 -0.39241
|
|
334 13F+2 0.20583 0.00000 0.00000 0.26907 -0.05719
|
|
335 13F-2 0.00000 -0.15669 0.31482 0.00000 0.00000
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|
336 13F+3 0.00000 -0.04017 -0.31011 0.00000 0.00000
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|
337 13F-3 -0.25233 0.00000 0.00000 0.08936 -0.07706
|
|
338 14F 0 0.02142 0.00000 0.00000 -0.01865 -0.08401
|
|
339 14F+1 0.00000 -0.30165 -0.08404 0.00000 0.00000
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|
340 14F-1 -0.24178 0.00000 0.00000 -0.19113 -0.24946
|
|
341 14F+2 0.10184 0.00000 0.00000 0.17867 -0.07126
|
|
342 14F-2 0.00000 -0.26988 0.14413 0.00000 0.00000
|
|
343 14F+3 0.00000 -0.00429 -0.17648 0.00000 0.00000
|
|
344 14F-3 -0.12622 0.00000 0.00000 -0.08394 -0.20478
|
|
321 322 323 324 325
|
|
(B2U)--V (B1G)--V (B3U)--V (B1U)--V (AG)--V
|
|
Eigenvalues -- 10.13177 10.21725 10.22354 10.22692 10.27925
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.01851 -0.00149
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|
2 2S 0.00000 0.00000 0.00000 0.00358 -0.01977
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|
3 3S 0.00000 0.00000 0.00000 -3.15847 -0.71763
|
|
4 4S 0.00000 0.00000 0.00000 26.01959 10.51100
|
|
5 5S 0.00000 0.00000 0.00000 14.10322 11.61309
|
|
6 6S 0.00000 0.00000 0.00000 2.43136 0.87987
|
|
7 7PX 0.00000 0.00000 -0.41692 0.00000 0.00000
|
|
8 7PY 0.29479 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.23780 0.47973
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|
10 8PX 0.00000 0.00000 0.77341 0.00000 0.00000
|
|
11 8PY -1.11847 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 -1.12020 -4.02522
|
|
13 9PX 0.00000 0.00000 2.09993 0.00000 0.00000
|
|
14 9PY 5.72262 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 -4.05481 13.57115
|
|
16 10PX 0.00000 0.00000 0.08527 0.00000 0.00000
|
|
17 10PY 3.01009 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.94946 4.77207
|
|
19 11PX 0.00000 0.00000 0.00708 0.00000 0.00000
|
|
20 11PY 0.08196 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 -0.38781 0.45981
|
|
22 12D 0 0.00000 0.00000 0.00000 -0.20016 0.36096
|
|
23 12D+1 0.00000 0.00000 -0.12244 0.00000 0.00000
|
|
24 12D-1 -0.17106 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.22157 0.38744
|
|
26 12D-2 0.00000 -0.22923 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 1.24022 -0.18698
|
|
28 13D+1 0.00000 0.00000 1.41391 0.00000 0.00000
|
|
29 13D-1 1.99451 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 -1.28080 -0.74298
|
|
31 13D-2 0.00000 2.02682 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.01876 0.38477
|
|
33 14D+1 0.00000 0.00000 0.27351 0.00000 0.00000
|
|
34 14D-1 -0.29678 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 -1.93723 -1.74776
|
|
36 14D-2 0.00000 0.00254 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 -0.30422 -0.63850
|
|
38 15D+1 0.00000 0.00000 -0.02753 0.00000 0.00000
|
|
39 15D-1 0.65509 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 -0.58030 -0.40263
|
|
41 15D-2 0.00000 -0.07053 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.21860 -0.03724
|
|
43 16F+1 0.00000 0.00000 0.02687 0.00000 0.00000
|
|
44 16F-1 -0.28976 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.42432 0.28564
|
|
46 16F-2 0.00000 0.77578 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 -0.70899 0.00000 0.00000
|
|
48 16F-3 0.18476 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 -3.26205 0.00523
|
|
50 17F+1 0.00000 0.00000 0.26992 0.00000 0.00000
|
|
51 17F-1 -0.34911 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 -3.68595 -2.63920
|
|
53 17F-2 0.00000 0.77912 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 -1.10109 0.00000 0.00000
|
|
55 17F-3 -1.19911 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 -1.75454 0.02010
|
|
57 18F+1 0.00000 0.00000 0.05991 0.00000 0.00000
|
|
58 18F-1 0.22169 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 -1.46783 -0.59174
|
|
60 18F-2 0.00000 -0.20397 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 -0.02489 0.00000 0.00000
|
|
62 18F-3 -0.38333 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 -0.09385 -0.04386
|
|
64 19G+1 0.00000 0.00000 -0.10801 0.00000 0.00000
|
|
65 19G-1 -0.07787 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 -0.20647 0.24413
|
|
67 19G-2 0.00000 0.30729 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 -0.63016 0.00000 0.00000
|
|
69 19G-3 0.16289 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 -0.16481 0.16799
|
|
71 19G-4 0.00000 -0.52725 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.78646 -2.08682
|
|
73 20G+1 0.00000 0.00000 -0.27285 0.00000 0.00000
|
|
74 20G-1 -2.60586 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 1.73969 -2.14530
|
|
76 20G-2 0.00000 -0.01591 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 -0.25363 0.00000 0.00000
|
|
78 20G-3 -0.78282 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.63041 -0.31542
|
|
80 20G-4 0.00000 0.04174 0.00000 0.00000 0.00000
|
|
81 2 C 1S 0.00000 0.00000 0.00000 -0.01851 -0.00149
|
|
82 2S 0.00000 0.00000 0.00000 -0.00358 -0.01977
|
|
83 3S 0.00000 0.00000 0.00000 3.15847 -0.71763
|
|
84 4S 0.00000 0.00000 0.00000 -26.01959 10.51100
|
|
85 5S 0.00000 0.00000 0.00000 -14.10322 11.61309
|
|
86 6S 0.00000 0.00000 0.00000 -2.43136 0.87987
|
|
87 7PX 0.00000 0.00000 -0.41692 0.00000 0.00000
|
|
88 7PY 0.29479 0.00000 0.00000 0.00000 0.00000
|
|
89 7PZ 0.00000 0.00000 0.00000 0.23780 -0.47973
|
|
90 8PX 0.00000 0.00000 0.77341 0.00000 0.00000
|
|
91 8PY -1.11847 0.00000 0.00000 0.00000 0.00000
|
|
92 8PZ 0.00000 0.00000 0.00000 -1.12020 4.02522
|
|
93 9PX 0.00000 0.00000 2.09993 0.00000 0.00000
|
|
94 9PY 5.72262 0.00000 0.00000 0.00000 0.00000
|
|
95 9PZ 0.00000 0.00000 0.00000 -4.05481 -13.57115
|
|
96 10PX 0.00000 0.00000 0.08527 0.00000 0.00000
|
|
97 10PY 3.01009 0.00000 0.00000 0.00000 0.00000
|
|
98 10PZ 0.00000 0.00000 0.00000 0.94946 -4.77207
|
|
99 11PX 0.00000 0.00000 0.00708 0.00000 0.00000
|
|
100 11PY 0.08196 0.00000 0.00000 0.00000 0.00000
|
|
101 11PZ 0.00000 0.00000 0.00000 -0.38781 -0.45981
|
|
102 12D 0 0.00000 0.00000 0.00000 0.20016 0.36096
|
|
103 12D+1 0.00000 0.00000 0.12244 0.00000 0.00000
|
|
104 12D-1 0.17106 0.00000 0.00000 0.00000 0.00000
|
|
105 12D+2 0.00000 0.00000 0.00000 -0.22157 0.38744
|
|
106 12D-2 0.00000 -0.22923 0.00000 0.00000 0.00000
|
|
107 13D 0 0.00000 0.00000 0.00000 -1.24022 -0.18698
|
|
108 13D+1 0.00000 0.00000 -1.41391 0.00000 0.00000
|
|
109 13D-1 -1.99451 0.00000 0.00000 0.00000 0.00000
|
|
110 13D+2 0.00000 0.00000 0.00000 1.28080 -0.74298
|
|
111 13D-2 0.00000 2.02682 0.00000 0.00000 0.00000
|
|
112 14D 0 0.00000 0.00000 0.00000 -0.01876 0.38477
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127 16F+3 0.00000 0.00000 -0.70899 0.00000 0.00000
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128 16F-3 0.18476 0.00000 0.00000 0.00000 0.00000
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129 17F 0 0.00000 0.00000 0.00000 -3.26205 -0.00523
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130 17F+1 0.00000 0.00000 0.26992 0.00000 0.00000
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131 17F-1 -0.34911 0.00000 0.00000 0.00000 0.00000
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132 17F+2 0.00000 0.00000 0.00000 -3.68595 2.63920
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133 17F-2 0.00000 -0.77912 0.00000 0.00000 0.00000
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134 17F+3 0.00000 0.00000 -1.10109 0.00000 0.00000
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135 17F-3 -1.19911 0.00000 0.00000 0.00000 0.00000
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137 18F+1 0.00000 0.00000 0.05991 0.00000 0.00000
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138 18F-1 0.22169 0.00000 0.00000 0.00000 0.00000
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139 18F+2 0.00000 0.00000 0.00000 -1.46783 0.59174
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140 18F-2 0.00000 0.20397 0.00000 0.00000 0.00000
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141 18F+3 0.00000 0.00000 -0.02489 0.00000 0.00000
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142 18F-3 -0.38333 0.00000 0.00000 0.00000 0.00000
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143 19G 0 0.00000 0.00000 0.00000 0.09385 -0.04386
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144 19G+1 0.00000 0.00000 0.10801 0.00000 0.00000
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145 19G-1 0.07787 0.00000 0.00000 0.00000 0.00000
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146 19G+2 0.00000 0.00000 0.00000 0.20647 0.24413
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147 19G-2 0.00000 0.30729 0.00000 0.00000 0.00000
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148 19G+3 0.00000 0.00000 0.63016 0.00000 0.00000
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149 19G-3 -0.16289 0.00000 0.00000 0.00000 0.00000
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150 19G+4 0.00000 0.00000 0.00000 0.16481 0.16799
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151 19G-4 0.00000 -0.52725 0.00000 0.00000 0.00000
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152 20G 0 0.00000 0.00000 0.00000 -0.78646 -2.08682
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153 20G+1 0.00000 0.00000 0.27285 0.00000 0.00000
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154 20G-1 2.60586 0.00000 0.00000 0.00000 0.00000
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155 20G+2 0.00000 0.00000 0.00000 -1.73969 -2.14530
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156 20G-2 0.00000 -0.01591 0.00000 0.00000 0.00000
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157 20G+3 0.00000 0.00000 0.25363 0.00000 0.00000
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158 20G-3 0.78282 0.00000 0.00000 0.00000 0.00000
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159 20G+4 0.00000 0.00000 0.00000 -0.63041 -0.31542
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160 20G-4 0.00000 0.04174 0.00000 0.00000 0.00000
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161 3 H 1S 0.49860 0.00000 0.00000 0.48421 0.54048
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162 2S -2.74436 0.00000 0.00000 -2.87901 -4.08599
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163 3S -3.16869 0.00000 0.00000 -9.12822 -7.05280
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164 4S -2.97555 0.00000 0.00000 -4.08425 -3.58388
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165 5S -0.10094 0.00000 0.00000 0.04831 -0.11792
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166 6PX 0.00000 0.50773 0.56499 0.00000 0.00000
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167 6PY -0.01783 0.00000 0.00000 -0.12659 -0.37366
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168 6PZ -0.65265 0.00000 0.00000 -0.58676 0.47441
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169 7PX 0.00000 -1.43514 -1.64063 0.00000 0.00000
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170 7PY 0.08137 0.00000 0.00000 0.96771 1.85796
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171 7PZ 2.03888 0.00000 0.00000 1.99077 -0.98871
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172 8PX 0.00000 -0.13464 -0.78173 0.00000 0.00000
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173 8PY 0.37444 0.00000 0.00000 1.29957 2.49567
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174 8PZ 1.71603 0.00000 0.00000 3.14009 -1.15431
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175 9PX 0.00000 0.09492 -0.03847 0.00000 0.00000
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176 9PY 0.47413 0.00000 0.00000 0.42052 0.45677
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177 9PZ 0.12001 0.00000 0.00000 0.92839 0.03615
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178 10D 0 -0.20030 0.00000 0.00000 0.20255 -0.39892
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179 10D+1 0.00000 0.24419 0.18864 0.00000 0.00000
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180 10D-1 0.40754 0.00000 0.00000 0.41786 0.05270
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181 10D+2 -0.14706 0.00000 0.00000 -0.08039 -0.12707
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182 10D-2 0.00000 0.37273 0.34478 0.00000 0.00000
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183 11D 0 0.08780 0.00000 0.00000 -0.37927 1.00477
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184 11D+1 0.00000 0.39769 0.59474 0.00000 0.00000
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185 11D-1 -1.24777 0.00000 0.00000 -1.02810 0.16812
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186 11D+2 -0.16891 0.00000 0.00000 -0.02144 -0.02220
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187 11D-2 0.00000 0.73606 0.80825 0.00000 0.00000
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188 12D 0 -0.01341 0.00000 0.00000 -0.11456 0.44803
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189 12D+1 0.00000 0.05928 0.08135 0.00000 0.00000
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190 12D-1 -0.22743 0.00000 0.00000 -0.59502 0.30104
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191 12D+2 0.07126 0.00000 0.00000 -0.18737 -0.02588
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192 12D-2 0.00000 -0.00838 0.12530 0.00000 0.00000
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193 13F 0 -0.17319 0.00000 0.00000 -0.13665 0.11808
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194 13F+1 0.00000 -0.03807 -0.06215 0.00000 0.00000
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195 13F-1 0.06067 0.00000 0.00000 0.02422 0.04710
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196 13F+2 -0.05994 0.00000 0.00000 0.00191 0.07756
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197 13F-2 0.00000 -0.40691 -0.47161 0.00000 0.00000
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198 13F+3 0.00000 0.44408 0.39907 0.00000 0.00000
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199 13F-3 0.06791 0.00000 0.00000 0.11967 0.19059
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200 14F 0 -0.30982 0.00000 0.00000 -0.07881 -0.11051
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201 14F+1 0.00000 0.01331 0.00871 0.00000 0.00000
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202 14F-1 -0.03581 0.00000 0.00000 -0.00570 -0.07119
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203 14F+2 -0.14471 0.00000 0.00000 -0.12513 0.00361
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204 14F-2 0.00000 -0.05003 -0.04584 0.00000 0.00000
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205 14F+3 0.00000 0.02118 -0.01416 0.00000 0.00000
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206 14F-3 -0.09453 0.00000 0.00000 0.04705 0.17719
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|
207 4 H 1S -0.49860 0.00000 0.00000 0.48421 0.54048
|
|
208 2S 2.74436 0.00000 0.00000 -2.87901 -4.08599
|
|
209 3S 3.16869 0.00000 0.00000 -9.12822 -7.05280
|
|
210 4S 2.97555 0.00000 0.00000 -4.08425 -3.58388
|
|
211 5S 0.10094 0.00000 0.00000 0.04831 -0.11792
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|
212 6PX 0.00000 -0.50773 0.56499 0.00000 0.00000
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|
213 6PY -0.01783 0.00000 0.00000 0.12659 0.37366
|
|
214 6PZ 0.65265 0.00000 0.00000 -0.58676 0.47441
|
|
215 7PX 0.00000 1.43514 -1.64063 0.00000 0.00000
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|
216 7PY 0.08137 0.00000 0.00000 -0.96771 -1.85796
|
|
217 7PZ -2.03888 0.00000 0.00000 1.99077 -0.98871
|
|
218 8PX 0.00000 0.13464 -0.78173 0.00000 0.00000
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219 8PY 0.37444 0.00000 0.00000 -1.29957 -2.49567
|
|
220 8PZ -1.71603 0.00000 0.00000 3.14009 -1.15431
|
|
221 9PX 0.00000 -0.09492 -0.03847 0.00000 0.00000
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222 9PY 0.47413 0.00000 0.00000 -0.42052 -0.45677
|
|
223 9PZ -0.12001 0.00000 0.00000 0.92839 0.03615
|
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224 10D 0 0.20030 0.00000 0.00000 0.20255 -0.39892
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|
225 10D+1 0.00000 -0.24419 0.18864 0.00000 0.00000
|
|
226 10D-1 0.40754 0.00000 0.00000 -0.41786 -0.05270
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|
227 10D+2 0.14706 0.00000 0.00000 -0.08039 -0.12707
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|
228 10D-2 0.00000 0.37273 -0.34478 0.00000 0.00000
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|
229 11D 0 -0.08780 0.00000 0.00000 -0.37927 1.00477
|
|
230 11D+1 0.00000 -0.39769 0.59474 0.00000 0.00000
|
|
231 11D-1 -1.24777 0.00000 0.00000 1.02810 -0.16812
|
|
232 11D+2 0.16891 0.00000 0.00000 -0.02144 -0.02220
|
|
233 11D-2 0.00000 0.73606 -0.80825 0.00000 0.00000
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|
234 12D 0 0.01341 0.00000 0.00000 -0.11456 0.44803
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|
235 12D+1 0.00000 -0.05928 0.08135 0.00000 0.00000
|
|
236 12D-1 -0.22743 0.00000 0.00000 0.59502 -0.30104
|
|
237 12D+2 -0.07126 0.00000 0.00000 -0.18737 -0.02588
|
|
238 12D-2 0.00000 -0.00838 -0.12530 0.00000 0.00000
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|
239 13F 0 0.17319 0.00000 0.00000 -0.13665 0.11808
|
|
240 13F+1 0.00000 0.03807 -0.06215 0.00000 0.00000
|
|
241 13F-1 0.06067 0.00000 0.00000 -0.02422 -0.04710
|
|
242 13F+2 0.05994 0.00000 0.00000 0.00191 0.07756
|
|
243 13F-2 0.00000 -0.40691 0.47161 0.00000 0.00000
|
|
244 13F+3 0.00000 -0.44408 0.39907 0.00000 0.00000
|
|
245 13F-3 0.06791 0.00000 0.00000 -0.11967 -0.19059
|
|
246 14F 0 0.30982 0.00000 0.00000 -0.07881 -0.11051
|
|
247 14F+1 0.00000 -0.01331 0.00871 0.00000 0.00000
|
|
248 14F-1 -0.03581 0.00000 0.00000 0.00570 0.07119
|
|
249 14F+2 0.14471 0.00000 0.00000 -0.12513 0.00361
|
|
250 14F-2 0.00000 -0.05003 0.04584 0.00000 0.00000
|
|
251 14F+3 0.00000 -0.02118 -0.01416 0.00000 0.00000
|
|
252 14F-3 -0.09453 0.00000 0.00000 -0.04705 -0.17719
|
|
253 5 H 1S 0.49860 0.00000 0.00000 -0.48421 0.54048
|
|
254 2S -2.74436 0.00000 0.00000 2.87901 -4.08599
|
|
255 3S -3.16869 0.00000 0.00000 9.12822 -7.05280
|
|
256 4S -2.97555 0.00000 0.00000 4.08425 -3.58388
|
|
257 5S -0.10094 0.00000 0.00000 -0.04831 -0.11792
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|
258 6PX 0.00000 0.50773 0.56499 0.00000 0.00000
|
|
259 6PY -0.01783 0.00000 0.00000 0.12659 -0.37366
|
|
260 6PZ 0.65265 0.00000 0.00000 -0.58676 -0.47441
|
|
261 7PX 0.00000 -1.43514 -1.64063 0.00000 0.00000
|
|
262 7PY 0.08137 0.00000 0.00000 -0.96771 1.85796
|
|
263 7PZ -2.03888 0.00000 0.00000 1.99077 0.98871
|
|
264 8PX 0.00000 -0.13464 -0.78173 0.00000 0.00000
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|
265 8PY 0.37444 0.00000 0.00000 -1.29957 2.49567
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|
266 8PZ -1.71603 0.00000 0.00000 3.14009 1.15431
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|
267 9PX 0.00000 0.09492 -0.03847 0.00000 0.00000
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|
268 9PY 0.47413 0.00000 0.00000 -0.42052 0.45677
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|
269 9PZ -0.12001 0.00000 0.00000 0.92839 -0.03615
|
|
270 10D 0 -0.20030 0.00000 0.00000 -0.20255 -0.39892
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|
271 10D+1 0.00000 -0.24419 -0.18864 0.00000 0.00000
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|
272 10D-1 -0.40754 0.00000 0.00000 0.41786 -0.05270
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|
273 10D+2 -0.14706 0.00000 0.00000 0.08039 -0.12707
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|
274 10D-2 0.00000 0.37273 0.34478 0.00000 0.00000
|
|
275 11D 0 0.08780 0.00000 0.00000 0.37927 1.00477
|
|
276 11D+1 0.00000 -0.39769 -0.59474 0.00000 0.00000
|
|
277 11D-1 1.24777 0.00000 0.00000 -1.02810 -0.16812
|
|
278 11D+2 -0.16891 0.00000 0.00000 0.02144 -0.02220
|
|
279 11D-2 0.00000 0.73606 0.80825 0.00000 0.00000
|
|
280 12D 0 -0.01341 0.00000 0.00000 0.11456 0.44803
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|
281 12D+1 0.00000 -0.05928 -0.08135 0.00000 0.00000
|
|
282 12D-1 0.22743 0.00000 0.00000 -0.59502 -0.30104
|
|
283 12D+2 0.07126 0.00000 0.00000 0.18737 -0.02588
|
|
284 12D-2 0.00000 -0.00838 0.12530 0.00000 0.00000
|
|
285 13F 0 0.17319 0.00000 0.00000 -0.13665 -0.11808
|
|
286 13F+1 0.00000 -0.03807 -0.06215 0.00000 0.00000
|
|
287 13F-1 0.06067 0.00000 0.00000 -0.02422 0.04710
|
|
288 13F+2 0.05994 0.00000 0.00000 0.00191 -0.07756
|
|
289 13F-2 0.00000 0.40691 0.47161 0.00000 0.00000
|
|
290 13F+3 0.00000 0.44408 0.39907 0.00000 0.00000
|
|
291 13F-3 0.06791 0.00000 0.00000 -0.11967 0.19059
|
|
292 14F 0 0.30982 0.00000 0.00000 -0.07881 0.11051
|
|
293 14F+1 0.00000 0.01331 0.00871 0.00000 0.00000
|
|
294 14F-1 -0.03581 0.00000 0.00000 0.00570 -0.07119
|
|
295 14F+2 0.14471 0.00000 0.00000 -0.12513 -0.00361
|
|
296 14F-2 0.00000 0.05003 0.04584 0.00000 0.00000
|
|
297 14F+3 0.00000 0.02118 -0.01416 0.00000 0.00000
|
|
298 14F-3 -0.09453 0.00000 0.00000 -0.04705 0.17719
|
|
299 6 H 1S -0.49860 0.00000 0.00000 -0.48421 0.54048
|
|
300 2S 2.74436 0.00000 0.00000 2.87901 -4.08599
|
|
301 3S 3.16869 0.00000 0.00000 9.12822 -7.05280
|
|
302 4S 2.97555 0.00000 0.00000 4.08425 -3.58388
|
|
303 5S 0.10094 0.00000 0.00000 -0.04831 -0.11792
|
|
304 6PX 0.00000 -0.50773 0.56499 0.00000 0.00000
|
|
305 6PY -0.01783 0.00000 0.00000 -0.12659 0.37366
|
|
306 6PZ -0.65265 0.00000 0.00000 -0.58676 -0.47441
|
|
307 7PX 0.00000 1.43514 -1.64063 0.00000 0.00000
|
|
308 7PY 0.08137 0.00000 0.00000 0.96771 -1.85796
|
|
309 7PZ 2.03888 0.00000 0.00000 1.99077 0.98871
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|
310 8PX 0.00000 0.13464 -0.78173 0.00000 0.00000
|
|
311 8PY 0.37444 0.00000 0.00000 1.29957 -2.49567
|
|
312 8PZ 1.71603 0.00000 0.00000 3.14009 1.15431
|
|
313 9PX 0.00000 -0.09492 -0.03847 0.00000 0.00000
|
|
314 9PY 0.47413 0.00000 0.00000 0.42052 -0.45677
|
|
315 9PZ 0.12001 0.00000 0.00000 0.92839 -0.03615
|
|
316 10D 0 0.20030 0.00000 0.00000 -0.20255 -0.39892
|
|
317 10D+1 0.00000 0.24419 -0.18864 0.00000 0.00000
|
|
318 10D-1 -0.40754 0.00000 0.00000 -0.41786 0.05270
|
|
319 10D+2 0.14706 0.00000 0.00000 0.08039 -0.12707
|
|
320 10D-2 0.00000 0.37273 -0.34478 0.00000 0.00000
|
|
321 11D 0 -0.08780 0.00000 0.00000 0.37927 1.00477
|
|
322 11D+1 0.00000 0.39769 -0.59474 0.00000 0.00000
|
|
323 11D-1 1.24777 0.00000 0.00000 1.02810 0.16812
|
|
324 11D+2 0.16891 0.00000 0.00000 0.02144 -0.02220
|
|
325 11D-2 0.00000 0.73606 -0.80825 0.00000 0.00000
|
|
326 12D 0 0.01341 0.00000 0.00000 0.11456 0.44803
|
|
327 12D+1 0.00000 0.05928 -0.08135 0.00000 0.00000
|
|
328 12D-1 0.22743 0.00000 0.00000 0.59502 0.30104
|
|
329 12D+2 -0.07126 0.00000 0.00000 0.18737 -0.02588
|
|
330 12D-2 0.00000 -0.00838 -0.12530 0.00000 0.00000
|
|
331 13F 0 -0.17319 0.00000 0.00000 -0.13665 -0.11808
|
|
332 13F+1 0.00000 0.03807 -0.06215 0.00000 0.00000
|
|
333 13F-1 0.06067 0.00000 0.00000 0.02422 -0.04710
|
|
334 13F+2 -0.05994 0.00000 0.00000 0.00191 -0.07756
|
|
335 13F-2 0.00000 0.40691 -0.47161 0.00000 0.00000
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336 13F+3 0.00000 -0.44408 0.39907 0.00000 0.00000
|
|
337 13F-3 0.06791 0.00000 0.00000 0.11967 -0.19059
|
|
338 14F 0 -0.30982 0.00000 0.00000 -0.07881 0.11051
|
|
339 14F+1 0.00000 -0.01331 0.00871 0.00000 0.00000
|
|
340 14F-1 -0.03581 0.00000 0.00000 -0.00570 0.07119
|
|
341 14F+2 -0.14471 0.00000 0.00000 -0.12513 -0.00361
|
|
342 14F-2 0.00000 0.05003 -0.04584 0.00000 0.00000
|
|
343 14F+3 0.00000 -0.02118 -0.01416 0.00000 0.00000
|
|
344 14F-3 -0.09453 0.00000 0.00000 0.04705 -0.17719
|
|
326 327 328 329 330
|
|
(B3G)--V (B1U)--V (AU)--V (AG)--V (B2G)--V
|
|
Eigenvalues -- 10.46658 10.51570 10.51948 10.58400 10.67059
|
|
1 1 C 1S 0.00000 -0.02481 0.00000 -0.03208 0.00000
|
|
2 2S 0.00000 -0.03205 0.00000 0.13820 0.00000
|
|
3 3S 0.00000 -3.03332 0.00000 2.24557 0.00000
|
|
4 4S 0.00000 8.60504 0.00000 1.18561 0.00000
|
|
5 5S 0.00000 18.74588 0.00000 -3.40664 0.00000
|
|
6 6S 0.00000 0.43035 0.00000 -0.07572 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 -0.37842
|
|
8 7PY 0.28149 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.28664 0.00000 -0.24253 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.83724
|
|
11 8PY -2.84174 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 -0.90137 0.00000 1.08143 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.30873
|
|
14 9PY 34.43768 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 10.98935 0.00000 4.35665 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.19683
|
|
17 10PY 31.72523 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 -6.99734 0.00000 -1.12141 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00376
|
|
20 11PY -0.49080 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.15785 0.00000 -0.04441 0.00000
|
|
22 12D 0 0.00000 -0.34958 0.00000 -0.48267 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.23947
|
|
24 12D-1 0.14446 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 -0.05127 0.00000 -0.61363 0.00000
|
|
26 12D-2 0.00000 0.00000 -0.32886 0.00000 0.00000
|
|
27 13D 0 0.00000 3.37657 0.00000 2.53892 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 1.46613
|
|
29 13D-1 -3.33007 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.41478 0.00000 2.07052 0.00000
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299 6 H 1S 0.63546 -0.34283 0.00000 0.04994 0.00000
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300 2S -5.59046 2.08865 0.00000 0.65530 0.00000
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301 3S -33.27649 4.91554 0.00000 -0.17033 0.00000
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302 4S -26.00473 -3.55178 0.00000 0.97088 0.00000
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303 5S 0.04274 0.11659 0.00000 0.00826 0.00000
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304 6PX 0.00000 0.00000 0.74082 0.00000 -0.24172
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305 6PY -0.05313 -0.69265 0.00000 0.75270 0.00000
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306 6PZ 0.25164 0.71778 0.00000 -0.41847 0.00000
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307 7PX 0.00000 0.00000 -2.20227 0.00000 0.98556
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308 7PY -0.11913 2.11775 0.00000 -1.32930 0.00000
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309 7PZ -1.24642 -1.95388 0.00000 1.71813 0.00000
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310 8PX 0.00000 0.00000 -1.37622 0.00000 -0.42811
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311 8PY -6.25805 3.59190 0.00000 -2.45821 0.00000
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312 8PZ -4.20244 -1.94430 0.00000 1.41007 0.00000
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313 9PX 0.00000 0.00000 -0.39347 0.00000 -0.24921
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314 9PY -3.84835 0.86474 0.00000 -0.49591 0.00000
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315 9PZ -2.59808 -1.95833 0.00000 0.65797 0.00000
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316 10D 0 -0.44039 0.22324 0.00000 0.15095 0.00000
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317 10D+1 0.00000 0.00000 -0.06618 0.00000 0.27131
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318 10D-1 0.23918 -0.10736 0.00000 0.14357 0.00000
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319 10D+2 -0.20342 0.06050 0.00000 -0.10734 0.00000
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320 10D-2 0.00000 0.00000 -0.32370 0.00000 0.52790
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321 11D 0 0.50080 -1.99231 0.00000 1.25228 0.00000
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|
322 11D+1 0.00000 0.00000 -1.06992 0.00000 0.37206
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323 11D-1 -0.32468 -0.38830 0.00000 0.19724 0.00000
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324 11D+2 -0.65675 -0.77557 0.00000 1.19545 0.00000
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325 11D-2 0.00000 0.00000 -1.21748 0.00000 0.36075
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326 12D 0 0.75741 -1.02412 0.00000 0.24440 0.00000
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327 12D+1 0.00000 0.00000 -0.28658 0.00000 -0.03999
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328 12D-1 0.33619 -0.39857 0.00000 0.23699 0.00000
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329 12D+2 -0.01062 -0.52361 0.00000 0.55529 0.00000
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330 12D-2 0.00000 0.00000 -0.21492 0.00000 -0.13559
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331 13F 0 0.04055 -0.21468 0.00000 0.27211 0.00000
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|
332 13F+1 0.00000 0.00000 -0.10645 0.00000 0.02620
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333 13F-1 -0.20090 -0.39763 0.00000 0.44870 0.00000
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334 13F+2 -0.10779 0.02821 0.00000 0.12724 0.00000
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335 13F-2 0.00000 0.00000 -0.50288 0.00000 0.41494
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336 13F+3 0.00000 0.00000 0.49875 0.00000 -0.37021
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337 13F-3 -0.20331 -0.13837 0.00000 0.38682 0.00000
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338 14F 0 0.20928 -0.19459 0.00000 -0.04327 0.00000
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|
339 14F+1 0.00000 0.00000 -0.05771 0.00000 0.09093
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|
340 14F-1 0.22974 -0.27111 0.00000 0.09498 0.00000
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|
341 14F+2 -0.22187 -0.00778 0.00000 0.04119 0.00000
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|
342 14F-2 0.00000 0.00000 -0.16230 0.00000 -0.02482
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343 14F+3 0.00000 0.00000 0.06404 0.00000 0.00872
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|
344 14F-3 -0.09970 0.05606 0.00000 0.07417 0.00000
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|
331 332 333 334 335
|
|
(B3G)--V (B2U)--V (AG)--V (B1U)--V (B3G)--V
|
|
Eigenvalues -- 10.69713 10.86130 11.02336 11.13783 11.41149
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|
1 1 C 1S 0.00000 0.00000 -0.00073 0.07120 0.00000
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2 2S 0.00000 0.00000 -0.08293 -0.28495 0.00000
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3 3S 0.00000 0.00000 0.36193 -6.18658 0.00000
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4 4S 0.00000 0.00000 -2.28376 12.02532 0.00000
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5 5S 0.00000 0.00000 1.27699 7.38429 0.00000
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6 6S 0.00000 0.00000 0.46840 3.72966 0.00000
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7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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8 7PY 0.04931 -0.33486 0.00000 0.00000 0.39827
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|
9 7PZ 0.00000 0.00000 0.12975 0.87145 0.00000
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10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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11 8PY 0.25172 4.00516 0.00000 0.00000 -5.42405
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|
12 8PZ 0.00000 0.00000 -4.22774 -4.73342 0.00000
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13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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14 9PY 10.22878 -3.31638 0.00000 0.00000 31.24225
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15 9PZ 0.00000 0.00000 8.61673 -0.47837 0.00000
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16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
17 10PY 8.52068 -0.14903 0.00000 0.00000 31.71844
|
|
18 10PZ 0.00000 0.00000 3.20873 -2.37792 0.00000
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|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
20 11PY 0.11346 -0.17711 0.00000 0.00000 -0.68035
|
|
21 11PZ 0.00000 0.00000 0.38861 -0.64644 0.00000
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22 12D 0 0.00000 0.00000 0.33625 -0.20733 0.00000
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23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
24 12D-1 1.10826 1.08014 0.00000 0.00000 -0.59716
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25 12D+2 0.00000 0.00000 0.24301 0.71059 0.00000
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 13D 0 0.00000 0.00000 1.17767 3.11075 0.00000
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28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
29 13D-1 -4.43084 -3.42458 0.00000 0.00000 -2.09663
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|
30 13D+2 0.00000 0.00000 1.32279 -0.32775 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 14D 0 0.00000 0.00000 0.13102 -1.73931 0.00000
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33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
34 14D-1 0.57328 -0.53848 0.00000 0.00000 14.43549
|
|
35 14D+2 0.00000 0.00000 0.06703 -3.54608 0.00000
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|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 15D 0 0.00000 0.00000 -0.12598 -0.33443 0.00000
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|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
39 15D-1 -0.29801 -0.83808 0.00000 0.00000 3.49362
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|
40 15D+2 0.00000 0.00000 -0.04242 -0.82567 0.00000
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41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 16F 0 0.00000 0.00000 -0.09053 -0.32210 0.00000
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|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
44 16F-1 0.50279 -0.29485 0.00000 0.00000 0.27008
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|
45 16F+2 0.00000 0.00000 -0.12530 0.40469 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.19339 -0.24987 0.00000 0.00000 0.39844
|
|
49 17F 0 0.00000 0.00000 0.85482 -3.29830 0.00000
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|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 6.02695 -1.77649 0.00000 0.00000 7.92271
|
|
52 17F+2 0.00000 0.00000 -1.80144 -4.01011 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
55 17F-3 1.25706 1.04767 0.00000 0.00000 -0.77851
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56 18F 0 0.00000 0.00000 0.35939 -0.60665 0.00000
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57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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58 18F-1 1.39612 0.71652 0.00000 0.00000 0.70118
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59 18F+2 0.00000 0.00000 -0.37551 0.33012 0.00000
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60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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62 18F-3 -0.15950 0.17056 0.00000 0.00000 -2.34128
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63 19G 0 0.00000 0.00000 -0.65088 0.07707 0.00000
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64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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65 19G-1 -0.53266 -0.17017 0.00000 0.00000 -0.09574
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66 19G+2 0.00000 0.00000 -0.54378 -0.30475 0.00000
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 19G-3 0.36899 0.19415 0.00000 0.00000 -0.36148
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70 19G+4 0.00000 0.00000 -0.08655 0.10375 0.00000
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71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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72 20G 0 0.00000 0.00000 -1.74765 0.15274 0.00000
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73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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74 20G-1 -1.07428 2.11989 0.00000 0.00000 -2.78120
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75 20G+2 0.00000 0.00000 -1.72636 0.93692 0.00000
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76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 -1.28681 0.78698 0.00000 0.00000 -2.39697
|
|
79 20G+4 0.00000 0.00000 -0.30944 0.55876 0.00000
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|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
81 2 C 1S 0.00000 0.00000 -0.00073 -0.07120 0.00000
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|
82 2S 0.00000 0.00000 -0.08293 0.28495 0.00000
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|
83 3S 0.00000 0.00000 0.36193 6.18658 0.00000
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|
84 4S 0.00000 0.00000 -2.28376 -12.02532 0.00000
|
|
85 5S 0.00000 0.00000 1.27699 -7.38429 0.00000
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|
86 6S 0.00000 0.00000 0.46840 -3.72966 0.00000
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|
87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
88 7PY -0.04931 -0.33486 0.00000 0.00000 -0.39827
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|
89 7PZ 0.00000 0.00000 -0.12975 0.87145 0.00000
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|
90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 8PY -0.25172 4.00516 0.00000 0.00000 5.42405
|
|
92 8PZ 0.00000 0.00000 4.22774 -4.73342 0.00000
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|
93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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94 9PY -10.22878 -3.31638 0.00000 0.00000 -31.24225
|
|
95 9PZ 0.00000 0.00000 -8.61673 -0.47837 0.00000
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|
96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
97 10PY -8.52068 -0.14903 0.00000 0.00000 -31.71844
|
|
98 10PZ 0.00000 0.00000 -3.20873 -2.37792 0.00000
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|
99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
100 11PY -0.11346 -0.17711 0.00000 0.00000 0.68035
|
|
101 11PZ 0.00000 0.00000 -0.38861 -0.64644 0.00000
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102 12D 0 0.00000 0.00000 0.33625 0.20733 0.00000
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103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
104 12D-1 1.10826 -1.08014 0.00000 0.00000 -0.59716
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105 12D+2 0.00000 0.00000 0.24301 -0.71059 0.00000
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106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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107 13D 0 0.00000 0.00000 1.17767 -3.11075 0.00000
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108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
109 13D-1 -4.43084 3.42458 0.00000 0.00000 -2.09663
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110 13D+2 0.00000 0.00000 1.32279 0.32775 0.00000
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|
111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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112 14D 0 0.00000 0.00000 0.13102 1.73931 0.00000
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|
113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 14D-1 0.57328 0.53848 0.00000 0.00000 14.43549
|
|
115 14D+2 0.00000 0.00000 0.06703 3.54608 0.00000
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|
116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
117 15D 0 0.00000 0.00000 -0.12598 0.33443 0.00000
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|
118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
119 15D-1 -0.29801 0.83808 0.00000 0.00000 3.49362
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|
120 15D+2 0.00000 0.00000 -0.04242 0.82567 0.00000
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|
121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
122 16F 0 0.00000 0.00000 0.09053 -0.32210 0.00000
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|
123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
124 16F-1 -0.50279 -0.29485 0.00000 0.00000 -0.27008
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|
125 16F+2 0.00000 0.00000 0.12530 0.40469 0.00000
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|
126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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128 16F-3 -0.19339 -0.24987 0.00000 0.00000 -0.39844
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|
129 17F 0 0.00000 0.00000 -0.85482 -3.29830 0.00000
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|
130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
131 17F-1 -6.02695 -1.77649 0.00000 0.00000 -7.92271
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|
132 17F+2 0.00000 0.00000 1.80144 -4.01011 0.00000
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133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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135 17F-3 -1.25706 1.04767 0.00000 0.00000 0.77851
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136 18F 0 0.00000 0.00000 -0.35939 -0.60665 0.00000
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137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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138 18F-1 -1.39612 0.71652 0.00000 0.00000 -0.70118
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139 18F+2 0.00000 0.00000 0.37551 0.33012 0.00000
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140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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142 18F-3 0.15950 0.17056 0.00000 0.00000 2.34128
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143 19G 0 0.00000 0.00000 -0.65088 -0.07707 0.00000
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144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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145 19G-1 -0.53266 0.17017 0.00000 0.00000 -0.09574
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146 19G+2 0.00000 0.00000 -0.54378 0.30475 0.00000
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147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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149 19G-3 0.36899 -0.19415 0.00000 0.00000 -0.36148
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150 19G+4 0.00000 0.00000 -0.08655 -0.10375 0.00000
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151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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152 20G 0 0.00000 0.00000 -1.74765 -0.15274 0.00000
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153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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154 20G-1 -1.07428 -2.11989 0.00000 0.00000 -2.78120
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155 20G+2 0.00000 0.00000 -1.72636 -0.93692 0.00000
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156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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158 20G-3 -1.28681 -0.78698 0.00000 0.00000 -2.39697
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159 20G+4 0.00000 0.00000 -0.30944 -0.55876 0.00000
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160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
161 3 H 1S 0.06192 -0.33666 -0.11808 0.07334 0.35994
|
|
162 2S -0.76438 4.18694 -2.52473 -3.85824 -6.43232
|
|
163 3S -5.20140 -2.32540 1.74491 -2.15743 -23.17050
|
|
164 4S -6.19131 -0.85679 -0.65705 -0.25230 -29.37207
|
|
165 5S -0.12727 0.10970 -0.06082 0.21080 0.18765
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|
166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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167 6PY -0.57612 -0.41542 0.35991 0.67995 0.33567
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|
168 6PZ 0.42628 -0.44478 0.98626 0.30270 0.88353
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169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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170 7PY 0.85629 -0.37516 0.56576 -0.27508 0.85138
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171 7PZ -1.62427 0.20757 -2.53560 0.23180 -1.50223
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172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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173 8PY 2.45035 2.25893 -0.55857 -1.43477 3.89058
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174 8PZ -1.14981 0.61487 -3.11717 0.83852 0.08296
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175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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176 9PY 1.26222 0.55010 0.04341 -0.66458 3.97330
|
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177 9PZ 0.59547 0.62683 -0.60136 0.04704 2.17059
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178 10D 0 -0.13881 -0.06400 0.16388 -0.00971 -0.11496
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179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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180 10D-1 0.07069 -0.10795 -0.12414 -0.02646 0.01826
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181 10D+2 -0.25219 -0.33240 0.27991 0.11231 0.18687
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182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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183 11D 0 1.36040 -0.67815 1.18499 0.10518 1.52165
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184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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185 11D-1 0.28143 -0.66592 1.39222 0.88869 1.76690
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186 11D+2 0.73357 0.72986 -0.49816 -1.03871 -0.65286
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187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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188 12D 0 0.31987 -0.20983 0.32517 0.21164 0.73797
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189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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190 12D-1 0.13012 -0.22536 0.60304 0.21827 0.95120
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191 12D+2 0.25046 0.42153 -0.14922 -0.48972 -0.43530
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192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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193 13F 0 -0.30031 -0.07986 -0.06001 0.12151 0.07851
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194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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195 13F-1 -0.20211 0.45241 -0.39105 -0.13859 -0.48899
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196 13F+2 -0.21516 -0.35604 0.20168 0.38707 0.46085
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197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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199 13F-3 -0.13177 -0.12243 0.16113 0.33191 0.11856
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200 14F 0 -0.05991 0.20646 0.05062 -0.09643 -0.04514
|
|
201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
202 14F-1 -0.10918 0.13342 -0.08289 -0.31524 -0.35699
|
|
203 14F+2 0.01138 -0.03066 0.12539 0.13252 0.38960
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204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
206 14F-3 -0.07635 -0.06864 0.12718 0.14904 0.23463
|
|
207 4 H 1S -0.06192 0.33666 -0.11808 0.07334 -0.35994
|
|
208 2S 0.76438 -4.18694 -2.52473 -3.85824 6.43232
|
|
209 3S 5.20140 2.32540 1.74491 -2.15743 23.17050
|
|
210 4S 6.19131 0.85679 -0.65705 -0.25230 29.37207
|
|
211 5S 0.12727 -0.10970 -0.06082 0.21080 -0.18765
|
|
212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
213 6PY -0.57612 -0.41542 -0.35991 -0.67995 0.33567
|
|
214 6PZ -0.42628 0.44478 0.98626 0.30270 -0.88353
|
|
215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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216 7PY 0.85629 -0.37516 -0.56576 0.27508 0.85138
|
|
217 7PZ 1.62427 -0.20757 -2.53560 0.23180 1.50223
|
|
218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
219 8PY 2.45035 2.25893 0.55857 1.43477 3.89058
|
|
220 8PZ 1.14981 -0.61487 -3.11717 0.83852 -0.08296
|
|
221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 9PY 1.26222 0.55010 -0.04341 0.66458 3.97330
|
|
223 9PZ -0.59547 -0.62683 -0.60136 0.04704 -2.17059
|
|
224 10D 0 0.13881 0.06400 0.16388 -0.00971 0.11496
|
|
225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 10D-1 0.07069 -0.10795 0.12414 0.02646 0.01826
|
|
227 10D+2 0.25219 0.33240 0.27991 0.11231 -0.18687
|
|
228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 11D 0 -1.36040 0.67815 1.18499 0.10518 -1.52165
|
|
230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 11D-1 0.28143 -0.66592 -1.39222 -0.88869 1.76690
|
|
232 11D+2 -0.73357 -0.72986 -0.49816 -1.03871 0.65286
|
|
233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 12D 0 -0.31987 0.20983 0.32517 0.21164 -0.73797
|
|
235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 12D-1 0.13012 -0.22536 -0.60304 -0.21827 0.95120
|
|
237 12D+2 -0.25046 -0.42153 -0.14922 -0.48972 0.43530
|
|
238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 13F 0 0.30031 0.07986 -0.06001 0.12151 -0.07851
|
|
240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 13F-1 -0.20211 0.45241 0.39105 0.13859 -0.48899
|
|
242 13F+2 0.21516 0.35604 0.20168 0.38707 -0.46085
|
|
243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
245 13F-3 -0.13177 -0.12243 -0.16113 -0.33191 0.11856
|
|
246 14F 0 0.05991 -0.20646 0.05062 -0.09643 0.04514
|
|
247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
248 14F-1 -0.10918 0.13342 0.08289 0.31524 -0.35699
|
|
249 14F+2 -0.01138 0.03066 0.12539 0.13252 -0.38960
|
|
250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
252 14F-3 -0.07635 -0.06864 -0.12718 -0.14904 0.23463
|
|
253 5 H 1S -0.06192 -0.33666 -0.11808 -0.07334 -0.35994
|
|
254 2S 0.76438 4.18694 -2.52473 3.85824 6.43232
|
|
255 3S 5.20140 -2.32540 1.74491 2.15743 23.17050
|
|
256 4S 6.19131 -0.85679 -0.65705 0.25230 29.37207
|
|
257 5S 0.12727 0.10970 -0.06082 -0.21080 -0.18765
|
|
258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 6PY 0.57612 -0.41542 0.35991 -0.67995 -0.33567
|
|
260 6PZ 0.42628 0.44478 -0.98626 0.30270 0.88353
|
|
261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
262 7PY -0.85629 -0.37516 0.56576 0.27508 -0.85138
|
|
263 7PZ -1.62427 -0.20757 2.53560 0.23180 -1.50223
|
|
264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
265 8PY -2.45035 2.25893 -0.55857 1.43477 -3.89058
|
|
266 8PZ -1.14981 -0.61487 3.11717 0.83852 0.08296
|
|
267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
268 9PY -1.26222 0.55010 0.04341 0.66458 -3.97330
|
|
269 9PZ 0.59547 -0.62683 0.60136 0.04704 2.17059
|
|
270 10D 0 0.13881 -0.06400 0.16388 0.00971 0.11496
|
|
271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
272 10D-1 0.07069 0.10795 0.12414 -0.02646 0.01826
|
|
273 10D+2 0.25219 -0.33240 0.27991 -0.11231 -0.18687
|
|
274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
275 11D 0 -1.36040 -0.67815 1.18499 -0.10518 -1.52165
|
|
276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
277 11D-1 0.28143 0.66592 -1.39222 0.88869 1.76690
|
|
278 11D+2 -0.73357 0.72986 -0.49816 1.03871 0.65286
|
|
279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
280 12D 0 -0.31987 -0.20983 0.32517 -0.21164 -0.73797
|
|
281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
282 12D-1 0.13012 0.22536 -0.60304 0.21827 0.95120
|
|
283 12D+2 -0.25046 0.42153 -0.14922 0.48972 0.43530
|
|
284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
285 13F 0 -0.30031 0.07986 0.06001 0.12151 0.07851
|
|
286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
287 13F-1 0.20211 0.45241 -0.39105 0.13859 0.48899
|
|
288 13F+2 -0.21516 0.35604 -0.20168 0.38707 0.46085
|
|
289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
291 13F-3 0.13177 -0.12243 0.16113 -0.33191 -0.11856
|
|
292 14F 0 -0.05991 -0.20646 -0.05062 -0.09643 -0.04514
|
|
293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
294 14F-1 0.10918 0.13342 -0.08289 0.31524 0.35699
|
|
295 14F+2 0.01138 0.03066 -0.12539 0.13252 0.38960
|
|
296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
298 14F-3 0.07635 -0.06864 0.12718 -0.14904 -0.23463
|
|
299 6 H 1S 0.06192 0.33666 -0.11808 -0.07334 0.35994
|
|
300 2S -0.76438 -4.18694 -2.52473 3.85824 -6.43232
|
|
301 3S -5.20140 2.32540 1.74491 2.15743 -23.17050
|
|
302 4S -6.19131 0.85679 -0.65705 0.25230 -29.37207
|
|
303 5S -0.12727 -0.10970 -0.06082 -0.21080 0.18765
|
|
304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
305 6PY 0.57612 -0.41542 -0.35991 0.67995 -0.33567
|
|
306 6PZ -0.42628 -0.44478 -0.98626 0.30270 -0.88353
|
|
307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
308 7PY -0.85629 -0.37516 -0.56576 -0.27508 -0.85138
|
|
309 7PZ 1.62427 0.20757 2.53560 0.23180 1.50223
|
|
310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
311 8PY -2.45035 2.25893 0.55857 -1.43477 -3.89058
|
|
312 8PZ 1.14981 0.61487 3.11717 0.83852 -0.08296
|
|
313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
314 9PY -1.26222 0.55010 -0.04341 -0.66458 -3.97330
|
|
315 9PZ -0.59547 0.62683 0.60136 0.04704 -2.17059
|
|
316 10D 0 -0.13881 0.06400 0.16388 0.00971 -0.11496
|
|
317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
318 10D-1 0.07069 0.10795 -0.12414 0.02646 0.01826
|
|
319 10D+2 -0.25219 0.33240 0.27991 -0.11231 0.18687
|
|
320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
321 11D 0 1.36040 0.67815 1.18499 -0.10518 1.52165
|
|
322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
323 11D-1 0.28143 0.66592 1.39222 -0.88869 1.76690
|
|
324 11D+2 0.73357 -0.72986 -0.49816 1.03871 -0.65286
|
|
325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
326 12D 0 0.31987 0.20983 0.32517 -0.21164 0.73797
|
|
327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
328 12D-1 0.13012 0.22536 0.60304 -0.21827 0.95120
|
|
329 12D+2 0.25046 -0.42153 -0.14922 0.48972 -0.43530
|
|
330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
331 13F 0 0.30031 -0.07986 0.06001 0.12151 -0.07851
|
|
332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
333 13F-1 0.20211 0.45241 0.39105 -0.13859 0.48899
|
|
334 13F+2 0.21516 -0.35604 -0.20168 0.38707 -0.46085
|
|
335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
337 13F-3 0.13177 -0.12243 -0.16113 0.33191 -0.11856
|
|
338 14F 0 0.05991 0.20646 -0.05062 -0.09643 0.04514
|
|
339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
340 14F-1 0.10918 0.13342 0.08289 -0.31524 0.35699
|
|
341 14F+2 -0.01138 -0.03066 -0.12539 0.13252 -0.38960
|
|
342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
344 14F-3 0.07635 -0.06864 -0.12718 0.14904 -0.23463
|
|
336 337 338 339 340
|
|
(B2U)--V (B3G)--V (B1U)--V (AG)--V (B1U)--V
|
|
Eigenvalues -- 11.43513 11.72528 12.18584 12.84490 12.99416
|
|
1 1 C 1S 0.00000 0.00000 -0.06234 -0.11739 -0.10683
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|
2 2S 0.00000 0.00000 -0.00395 -0.16590 -0.20873
|
|
3 3S 0.00000 0.00000 -0.58144 -5.56262 -6.52536
|
|
4 4S 0.00000 0.00000 8.19610 13.52529 19.08662
|
|
5 5S 0.00000 0.00000 4.38208 20.64830 23.79190
|
|
6 6S 0.00000 0.00000 3.37658 1.59353 8.98066
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.09770 -0.30252 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.27357 -0.68826 -0.60850
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY -2.97586 -1.68448 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 -1.27928 3.24864 0.83562
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 5.67129 17.31654 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 -3.54016 4.32225 12.75754
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.37571 11.77401 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 3.00639 3.22556 2.98758
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.14075 -0.48703 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 -0.42195 0.12554 -0.89715
|
|
22 12D 0 0.00000 0.00000 0.53015 -0.26638 -0.18767
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 -0.35618 0.40202 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.18508 0.20575 0.32269
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 -2.35285 -0.42417 0.30330
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 1.10976 -4.78721 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 -1.69424 -3.38231 -3.13745
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 -1.16546 -0.18779 -1.59963
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.46924 3.89494 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 -1.52899 -4.31949 -5.71571
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 -1.09356 -1.47232 -0.64423
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.86668 1.99328 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 -1.44557 -1.31368 -2.36193
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 -0.25145 -0.37179 -0.15449
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 -0.87415 0.01993 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 -0.01829 -0.78163 -0.60713
|
|
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 -0.22170 -0.17165 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 -2.08234 -2.27952 -2.04368
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 -0.46246 1.86190 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 -2.20369 -1.56542 -3.83097
|
|
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 -1.52287 -1.33852 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 -1.18358 -1.12650 -0.07277
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 -1.56957 0.07009 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 -0.93460 -0.88861 -0.19864
|
|
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 -0.39967 -1.00024 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.91507 -0.05278 -0.82594
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 -0.99050 -2.03256 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 1.41502 -0.27801 -0.91060
|
|
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 -0.35626 -0.38897 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.49475 0.28417 0.19928
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.74906 0.32049 -0.49659
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 -1.79880 -1.41073 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 1.27956 0.27555 -0.00593
|
|
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 -0.65788 -0.59072 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.52859 0.06620 0.12757
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 2 C 1S 0.00000 0.00000 0.06234 -0.11739 0.10683
|
|
82 2S 0.00000 0.00000 0.00395 -0.16590 0.20873
|
|
83 3S 0.00000 0.00000 0.58144 -5.56262 6.52536
|
|
84 4S 0.00000 0.00000 -8.19610 13.52529 -19.08662
|
|
85 5S 0.00000 0.00000 -4.38208 20.64830 -23.79190
|
|
86 6S 0.00000 0.00000 -3.37658 1.59353 -8.98066
|
|
87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 7PY 0.09770 0.30252 0.00000 0.00000 0.00000
|
|
89 7PZ 0.00000 0.00000 0.27357 0.68826 -0.60850
|
|
90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 8PY -2.97586 1.68448 0.00000 0.00000 0.00000
|
|
92 8PZ 0.00000 0.00000 -1.27928 -3.24864 0.83562
|
|
93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 9PY 5.67129 -17.31654 0.00000 0.00000 0.00000
|
|
95 9PZ 0.00000 0.00000 -3.54016 -4.32225 12.75754
|
|
96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 10PY 0.37571 -11.77401 0.00000 0.00000 0.00000
|
|
98 10PZ 0.00000 0.00000 3.00639 -3.22556 2.98758
|
|
99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 11PY 0.14075 0.48703 0.00000 0.00000 0.00000
|
|
101 11PZ 0.00000 0.00000 -0.42195 -0.12554 -0.89715
|
|
102 12D 0 0.00000 0.00000 -0.53015 -0.26638 0.18767
|
|
103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 12D-1 0.35618 0.40202 0.00000 0.00000 0.00000
|
|
105 12D+2 0.00000 0.00000 -0.18508 0.20575 -0.32269
|
|
106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 13D 0 0.00000 0.00000 2.35285 -0.42417 -0.30330
|
|
108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 13D-1 -1.10976 -4.78721 0.00000 0.00000 0.00000
|
|
110 13D+2 0.00000 0.00000 1.69424 -3.38231 3.13745
|
|
111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 14D 0 0.00000 0.00000 1.16546 -0.18779 1.59963
|
|
113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 14D-1 -0.46924 3.89494 0.00000 0.00000 0.00000
|
|
115 14D+2 0.00000 0.00000 1.52899 -4.31949 5.71571
|
|
116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 15D 0 0.00000 0.00000 1.09356 -1.47232 0.64423
|
|
118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 15D-1 -0.86668 1.99328 0.00000 0.00000 0.00000
|
|
120 15D+2 0.00000 0.00000 1.44557 -1.31368 2.36193
|
|
121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 16F 0 0.00000 0.00000 -0.25145 0.37179 -0.15449
|
|
123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
124 16F-1 -0.87415 -0.01993 0.00000 0.00000 0.00000
|
|
125 16F+2 0.00000 0.00000 -0.01829 0.78163 -0.60713
|
|
126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 16F-3 -0.22170 0.17165 0.00000 0.00000 0.00000
|
|
129 17F 0 0.00000 0.00000 -2.08234 2.27952 -2.04368
|
|
130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 17F-1 -0.46246 -1.86190 0.00000 0.00000 0.00000
|
|
132 17F+2 0.00000 0.00000 -2.20369 1.56542 -3.83097
|
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133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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135 17F-3 -1.52287 1.33852 0.00000 0.00000 0.00000
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136 18F 0 0.00000 0.00000 -1.18358 1.12650 -0.07277
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137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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138 18F-1 -1.56957 -0.07009 0.00000 0.00000 0.00000
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139 18F+2 0.00000 0.00000 -0.93460 0.88861 -0.19864
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140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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142 18F-3 -0.39967 1.00024 0.00000 0.00000 0.00000
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143 19G 0 0.00000 0.00000 -0.91507 -0.05278 0.82594
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144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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145 19G-1 0.99050 -2.03256 0.00000 0.00000 0.00000
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146 19G+2 0.00000 0.00000 -1.41502 -0.27801 0.91060
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147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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149 19G-3 0.35626 -0.38897 0.00000 0.00000 0.00000
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150 19G+4 0.00000 0.00000 -0.49475 0.28417 -0.19928
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151 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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152 20G 0 0.00000 0.00000 -0.74906 0.32049 0.49659
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153 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
154 20G-1 1.79880 -1.41073 0.00000 0.00000 0.00000
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155 20G+2 0.00000 0.00000 -1.27956 0.27555 0.00593
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156 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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157 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
158 20G-3 0.65788 -0.59072 0.00000 0.00000 0.00000
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159 20G+4 0.00000 0.00000 -0.52859 0.06620 -0.12757
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160 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
161 3 H 1S 0.07699 -0.15783 0.49354 0.88891 0.92173
|
|
162 2S -3.18833 -2.12837 -1.96101 -4.06354 -6.26096
|
|
163 3S 0.90145 -9.20700 -3.84399 -11.75575 -14.15805
|
|
164 4S 0.29766 -12.30554 -3.93640 -6.02768 -7.14431
|
|
165 5S -0.08928 0.18959 0.05803 -0.14833 0.02844
|
|
166 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
167 6PY 0.72932 0.69643 -0.02764 -0.13594 -0.00247
|
|
168 6PZ 0.04271 0.12117 -0.55304 -0.20930 0.09181
|
|
169 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 7PY -0.95439 -1.35613 -0.19868 2.39528 3.21843
|
|
171 7PZ 1.41336 0.97197 2.77008 2.01220 1.19154
|
|
172 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 8PY -2.10099 0.89440 -0.86047 1.80653 2.83175
|
|
174 8PZ 0.78440 1.52608 1.92268 2.32272 1.98125
|
|
175 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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176 9PY -0.35341 1.44818 -0.35645 -0.18804 -0.08476
|
|
177 9PZ -0.58735 0.95485 0.88880 1.38406 0.40950
|
|
178 10D 0 -0.35388 -0.31225 -0.50862 0.01742 0.24040
|
|
179 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
180 10D-1 -0.37012 -0.50074 -0.24170 -0.44848 -0.40986
|
|
181 10D+2 -0.04503 -0.13425 -0.17541 0.43820 0.54600
|
|
182 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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183 11D 0 -0.32841 -0.55743 -1.16869 -0.06815 0.50848
|
|
184 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
185 11D-1 0.11291 0.31038 -0.72946 -0.69229 -0.21100
|
|
186 11D+2 -1.14552 -1.21510 -0.59752 0.05842 0.05454
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|
187 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
188 12D 0 0.19537 -0.09222 -0.23504 -0.12263 0.06097
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|
189 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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190 12D-1 0.32647 0.46322 -0.21007 0.01849 0.52591
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|
191 12D+2 -0.25308 -0.30925 -0.44801 -0.58613 -0.42625
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192 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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193 13F 0 -0.01155 -0.09070 0.22143 -0.14072 -0.19806
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194 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
195 13F-1 0.32201 0.40343 0.57451 0.06456 -0.15542
|
|
196 13F+2 0.13609 0.01248 -0.00544 -0.18112 -0.12318
|
|
197 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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198 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
199 13F-3 0.36982 0.36571 0.20215 -0.08044 -0.01389
|
|
200 14F 0 -0.10895 0.18857 -0.01228 -0.04604 0.05266
|
|
201 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
202 14F-1 -0.18687 -0.09304 0.06167 -0.01047 -0.13402
|
|
203 14F+2 0.16978 0.32356 -0.02281 0.17494 0.26121
|
|
204 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
205 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
206 14F-3 0.00393 0.19464 0.07898 0.23297 0.27993
|
|
207 4 H 1S -0.07699 0.15783 0.49354 0.88891 0.92173
|
|
208 2S 3.18833 2.12837 -1.96101 -4.06354 -6.26096
|
|
209 3S -0.90145 9.20700 -3.84399 -11.75575 -14.15805
|
|
210 4S -0.29766 12.30554 -3.93640 -6.02768 -7.14431
|
|
211 5S 0.08928 -0.18959 0.05803 -0.14833 0.02844
|
|
212 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
213 6PY 0.72932 0.69643 0.02764 0.13594 0.00247
|
|
214 6PZ -0.04271 -0.12117 -0.55304 -0.20930 0.09181
|
|
215 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 7PY -0.95439 -1.35613 0.19868 -2.39528 -3.21843
|
|
217 7PZ -1.41336 -0.97197 2.77008 2.01220 1.19154
|
|
218 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
219 8PY -2.10099 0.89440 0.86047 -1.80653 -2.83175
|
|
220 8PZ -0.78440 -1.52608 1.92268 2.32272 1.98125
|
|
221 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 9PY -0.35341 1.44818 0.35645 0.18804 0.08476
|
|
223 9PZ 0.58735 -0.95485 0.88880 1.38406 0.40950
|
|
224 10D 0 0.35388 0.31225 -0.50862 0.01742 0.24040
|
|
225 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 10D-1 -0.37012 -0.50074 0.24170 0.44848 0.40986
|
|
227 10D+2 0.04503 0.13425 -0.17541 0.43820 0.54600
|
|
228 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 11D 0 0.32841 0.55743 -1.16869 -0.06815 0.50848
|
|
230 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 11D-1 0.11291 0.31038 0.72946 0.69229 0.21100
|
|
232 11D+2 1.14552 1.21510 -0.59752 0.05842 0.05454
|
|
233 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 12D 0 -0.19537 0.09222 -0.23504 -0.12263 0.06097
|
|
235 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 12D-1 0.32647 0.46322 0.21007 -0.01849 -0.52591
|
|
237 12D+2 0.25308 0.30925 -0.44801 -0.58613 -0.42625
|
|
238 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 13F 0 0.01155 0.09070 0.22143 -0.14072 -0.19806
|
|
240 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 13F-1 0.32201 0.40343 -0.57451 -0.06456 0.15542
|
|
242 13F+2 -0.13609 -0.01248 -0.00544 -0.18112 -0.12318
|
|
243 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
244 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
245 13F-3 0.36982 0.36571 -0.20215 0.08044 0.01389
|
|
246 14F 0 0.10895 -0.18857 -0.01228 -0.04604 0.05266
|
|
247 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
248 14F-1 -0.18687 -0.09304 -0.06167 0.01047 0.13402
|
|
249 14F+2 -0.16978 -0.32356 -0.02281 0.17494 0.26121
|
|
250 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
252 14F-3 0.00393 0.19464 -0.07898 -0.23297 -0.27993
|
|
253 5 H 1S 0.07699 0.15783 -0.49354 0.88891 -0.92173
|
|
254 2S -3.18833 2.12837 1.96101 -4.06354 6.26096
|
|
255 3S 0.90145 9.20700 3.84399 -11.75575 14.15805
|
|
256 4S 0.29766 12.30554 3.93640 -6.02768 7.14431
|
|
257 5S -0.08928 -0.18959 -0.05803 -0.14833 -0.02844
|
|
258 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 6PY 0.72932 -0.69643 0.02764 -0.13594 0.00247
|
|
260 6PZ -0.04271 0.12117 -0.55304 0.20930 0.09181
|
|
261 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
262 7PY -0.95439 1.35613 0.19868 2.39528 -3.21843
|
|
263 7PZ -1.41336 0.97197 2.77008 -2.01220 1.19154
|
|
264 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
265 8PY -2.10099 -0.89440 0.86047 1.80653 -2.83175
|
|
266 8PZ -0.78440 1.52608 1.92268 -2.32272 1.98125
|
|
267 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
268 9PY -0.35341 -1.44818 0.35645 -0.18804 0.08476
|
|
269 9PZ 0.58735 0.95485 0.88880 -1.38406 0.40950
|
|
270 10D 0 -0.35388 0.31225 0.50862 0.01742 -0.24040
|
|
271 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
272 10D-1 0.37012 -0.50074 -0.24170 0.44848 -0.40986
|
|
273 10D+2 -0.04503 0.13425 0.17541 0.43820 -0.54600
|
|
274 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
275 11D 0 -0.32841 0.55743 1.16869 -0.06815 -0.50848
|
|
276 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
277 11D-1 -0.11291 0.31038 -0.72946 0.69229 -0.21100
|
|
278 11D+2 -1.14552 1.21510 0.59752 0.05842 -0.05454
|
|
279 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
280 12D 0 0.19537 0.09222 0.23504 -0.12263 -0.06097
|
|
281 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
282 12D-1 -0.32647 0.46322 -0.21007 -0.01849 0.52591
|
|
283 12D+2 -0.25308 0.30925 0.44801 -0.58613 0.42625
|
|
284 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
285 13F 0 0.01155 -0.09070 0.22143 0.14072 -0.19806
|
|
286 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
287 13F-1 0.32201 -0.40343 -0.57451 0.06456 0.15542
|
|
288 13F+2 -0.13609 0.01248 -0.00544 0.18112 -0.12318
|
|
289 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
290 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
291 13F-3 0.36982 -0.36571 -0.20215 -0.08044 0.01389
|
|
292 14F 0 0.10895 0.18857 -0.01228 0.04604 0.05266
|
|
293 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
294 14F-1 -0.18687 0.09304 -0.06167 -0.01047 0.13402
|
|
295 14F+2 -0.16978 0.32356 -0.02281 -0.17494 0.26121
|
|
296 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
297 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
298 14F-3 0.00393 -0.19464 -0.07898 0.23297 -0.27993
|
|
299 6 H 1S -0.07699 -0.15783 -0.49354 0.88891 -0.92173
|
|
300 2S 3.18833 -2.12837 1.96101 -4.06354 6.26096
|
|
301 3S -0.90145 -9.20700 3.84399 -11.75575 14.15805
|
|
302 4S -0.29766 -12.30554 3.93640 -6.02768 7.14431
|
|
303 5S 0.08928 0.18959 -0.05803 -0.14833 -0.02844
|
|
304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
305 6PY 0.72932 -0.69643 -0.02764 0.13594 -0.00247
|
|
306 6PZ 0.04271 -0.12117 -0.55304 0.20930 0.09181
|
|
307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
308 7PY -0.95439 1.35613 -0.19868 -2.39528 3.21843
|
|
309 7PZ 1.41336 -0.97197 2.77008 -2.01220 1.19154
|
|
310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
311 8PY -2.10099 -0.89440 -0.86047 -1.80653 2.83175
|
|
312 8PZ 0.78440 -1.52608 1.92268 -2.32272 1.98125
|
|
313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
314 9PY -0.35341 -1.44818 -0.35645 0.18804 -0.08476
|
|
315 9PZ -0.58735 -0.95485 0.88880 -1.38406 0.40950
|
|
316 10D 0 0.35388 -0.31225 0.50862 0.01742 -0.24040
|
|
317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
318 10D-1 0.37012 -0.50074 0.24170 -0.44848 0.40986
|
|
319 10D+2 0.04503 -0.13425 0.17541 0.43820 -0.54600
|
|
320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
321 11D 0 0.32841 -0.55743 1.16869 -0.06815 -0.50848
|
|
322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
323 11D-1 -0.11291 0.31038 0.72946 -0.69229 0.21100
|
|
324 11D+2 1.14552 -1.21510 0.59752 0.05842 -0.05454
|
|
325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
326 12D 0 -0.19537 -0.09222 0.23504 -0.12263 -0.06097
|
|
327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
328 12D-1 -0.32647 0.46322 0.21007 0.01849 -0.52591
|
|
329 12D+2 0.25308 -0.30925 0.44801 -0.58613 0.42625
|
|
330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
331 13F 0 -0.01155 0.09070 0.22143 0.14072 -0.19806
|
|
332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
333 13F-1 0.32201 -0.40343 0.57451 -0.06456 -0.15542
|
|
334 13F+2 0.13609 -0.01248 -0.00544 0.18112 -0.12318
|
|
335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
337 13F-3 0.36982 -0.36571 0.20215 0.08044 -0.01389
|
|
338 14F 0 -0.10895 -0.18857 -0.01228 0.04604 0.05266
|
|
339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
340 14F-1 -0.18687 0.09304 0.06167 0.01047 -0.13402
|
|
341 14F+2 0.16978 -0.32356 -0.02281 -0.17494 0.26121
|
|
342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
344 14F-3 0.00393 -0.19464 0.07898 -0.23297 0.27993
|
|
341 342 343 344
|
|
(B2U)--V (B3G)--V (B1U)--V (AG)--V
|
|
Eigenvalues -- 13.19090 13.60348 26.69184 26.94948
|
|
1 1 C 1S 0.00000 0.00000 -1.66769 -1.68434
|
|
2 2S 0.00000 0.00000 -2.76280 -2.82703
|
|
3 3S 0.00000 0.00000 -4.71814 -5.49277
|
|
4 4S 0.00000 0.00000 -5.06243 -4.12625
|
|
5 5S 0.00000 0.00000 3.72445 8.41167
|
|
6 6S 0.00000 0.00000 5.54314 1.10041
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY -0.81597 0.96237 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.10266 0.03464
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 2.72967 -4.04749 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 -1.40729 0.35792
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 9.44766 -9.28220 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 5.73203 -1.42782
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 6.05932 -1.00975 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 1.58521 -0.03980
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.02145 -1.07142 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 -0.59942 -0.07108
|
|
22 12D 0 0.00000 0.00000 0.02927 -0.23121
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00250 0.25162 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.24966 0.26275
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 -0.09358 0.09063
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 4.83244 -6.39757 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.64027 0.12157
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 -3.08910 1.72930
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 1.72914 -13.49193 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 -4.04957 -1.57864
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 -0.95515 0.10476
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 1.96106 2.89657 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 -1.85669 -0.47678
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.29960 0.23318
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.16062 -0.31882 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.36194 0.28738
|
|
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 -0.59659 0.63469 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 -0.39981 -1.26167
|
|
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208 2S 4.14237 -2.81630 -1.29882 -0.29540
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209 3S 8.86598 -20.58936 -1.59349 -1.32624
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210 4S 6.32459 5.59119 -2.52140 -2.34271
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211 5S 0.05607 -0.57172 0.08436 -0.07950
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214 6PZ 0.21227 -0.17624 0.17382 0.05401
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216 7PY 2.79719 -3.20834 0.37060 0.52675
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220 8PZ -1.78753 3.07540 0.28430 -0.37281
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223 9PZ 0.32361 0.13840 0.10913 0.28061
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232 11D+2 -0.67258 1.12833 -0.62483 -0.56465
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233 11D-2 0.00000 0.00000 0.00000 0.00000
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236 12D-1 0.01053 0.11539 -0.49289 -0.17331
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237 12D+2 -0.11985 0.38564 -0.50094 -0.39065
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240 13F+1 0.00000 0.00000 0.00000 0.00000
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241 13F-1 0.03503 -0.03549 0.09263 0.03310
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242 13F+2 0.30250 -0.30678 0.21455 0.19604
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243 13F-2 0.00000 0.00000 0.00000 0.00000
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245 13F-3 -0.18083 0.27837 -0.17841 -0.13803
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246 14F 0 0.07751 0.14940 -0.02921 0.00415
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247 14F+1 0.00000 0.00000 0.00000 0.00000
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248 14F-1 -0.17653 0.05722 0.23282 -0.02015
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249 14F+2 -0.02326 0.06563 0.12950 0.09136
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250 14F-2 0.00000 0.00000 0.00000 0.00000
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251 14F+3 0.00000 0.00000 0.00000 0.00000
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252 14F-3 -0.01406 -0.02674 -0.12434 -0.11786
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253 5 H 1S 0.96926 0.91066 0.10221 -0.13423
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254 2S -4.14237 -2.81630 1.29882 -0.29540
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255 3S -8.86598 -20.58936 1.59349 -1.32624
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256 4S -6.32459 5.59119 2.52140 -2.34271
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257 5S -0.05607 -0.57172 -0.08436 -0.07950
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258 6PX 0.00000 0.00000 0.00000 0.00000
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259 6PY -0.29411 -0.36103 -0.20666 0.15309
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260 6PZ 0.21227 0.17624 0.17382 -0.05401
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261 7PX 0.00000 0.00000 0.00000 0.00000
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262 7PY 2.79719 3.20834 0.37060 -0.52675
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263 7PZ -1.89782 -1.86161 -0.49936 0.08259
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264 8PX 0.00000 0.00000 0.00000 0.00000
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265 8PY 2.56233 6.21138 1.24208 -0.93576
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266 8PZ -1.78753 -3.07540 0.28430 0.37281
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267 9PX 0.00000 0.00000 0.00000 0.00000
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268 9PY 1.16231 -0.52727 0.83914 -0.08099
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269 9PZ 0.32361 -0.13840 0.10913 -0.28061
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271 10D+1 0.00000 0.00000 0.00000 0.00000
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272 10D-1 0.42749 0.47475 0.05241 -0.05832
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273 10D+2 0.36370 0.38699 0.02286 -0.03668
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274 10D-2 0.00000 0.00000 0.00000 0.00000
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275 11D 0 0.38003 0.09830 -0.08963 -0.10579
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276 11D+1 0.00000 0.00000 0.00000 0.00000
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277 11D-1 0.98821 1.05242 0.76865 -0.41495
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278 11D+2 0.67258 1.12833 0.62483 -0.56465
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279 11D-2 0.00000 0.00000 0.00000 0.00000
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280 12D 0 0.17721 0.25757 -0.16074 -0.01528
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281 12D+1 0.00000 0.00000 0.00000 0.00000
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282 12D-1 -0.01053 0.11539 0.49289 -0.17331
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283 12D+2 0.11985 0.38564 0.50094 -0.39065
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284 12D-2 0.00000 0.00000 0.00000 0.00000
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285 13F 0 0.20818 0.19010 0.10418 -0.09833
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286 13F+1 0.00000 0.00000 0.00000 0.00000
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287 13F-1 0.03503 0.03549 0.09263 -0.03310
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288 13F+2 0.30250 0.30678 0.21455 -0.19604
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289 13F-2 0.00000 0.00000 0.00000 0.00000
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290 13F+3 0.00000 0.00000 0.00000 0.00000
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291 13F-3 -0.18083 -0.27837 -0.17841 0.13803
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292 14F 0 0.07751 -0.14940 -0.02921 -0.00415
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293 14F+1 0.00000 0.00000 0.00000 0.00000
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294 14F-1 -0.17653 -0.05722 0.23282 0.02015
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295 14F+2 -0.02326 -0.06563 0.12950 -0.09136
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296 14F-2 0.00000 0.00000 0.00000 0.00000
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297 14F+3 0.00000 0.00000 0.00000 0.00000
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298 14F-3 -0.01406 0.02674 -0.12434 0.11786
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299 6 H 1S -0.96926 -0.91066 0.10221 -0.13423
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300 2S 4.14237 2.81630 1.29882 -0.29540
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301 3S 8.86598 20.58936 1.59349 -1.32624
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302 4S 6.32459 -5.59119 2.52140 -2.34271
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303 5S 0.05607 0.57172 -0.08436 -0.07950
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304 6PX 0.00000 0.00000 0.00000 0.00000
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305 6PY -0.29411 -0.36103 0.20666 -0.15309
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306 6PZ -0.21227 -0.17624 0.17382 -0.05401
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307 7PX 0.00000 0.00000 0.00000 0.00000
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308 7PY 2.79719 3.20834 -0.37060 0.52675
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309 7PZ 1.89782 1.86161 -0.49936 0.08259
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310 8PX 0.00000 0.00000 0.00000 0.00000
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311 8PY 2.56233 6.21138 -1.24208 0.93576
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312 8PZ 1.78753 3.07540 0.28430 0.37281
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313 9PX 0.00000 0.00000 0.00000 0.00000
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314 9PY 1.16231 -0.52727 -0.83914 0.08099
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315 9PZ -0.32361 0.13840 0.10913 -0.28061
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316 10D 0 -0.01656 -0.06497 -0.00368 -0.02955
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317 10D+1 0.00000 0.00000 0.00000 0.00000
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318 10D-1 0.42749 0.47475 -0.05241 0.05832
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319 10D+2 -0.36370 -0.38699 0.02286 -0.03668
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320 10D-2 0.00000 0.00000 0.00000 0.00000
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321 11D 0 -0.38003 -0.09830 -0.08963 -0.10579
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322 11D+1 0.00000 0.00000 0.00000 0.00000
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323 11D-1 0.98821 1.05242 -0.76865 0.41495
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324 11D+2 -0.67258 -1.12833 0.62483 -0.56465
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325 11D-2 0.00000 0.00000 0.00000 0.00000
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326 12D 0 -0.17721 -0.25757 -0.16074 -0.01528
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327 12D+1 0.00000 0.00000 0.00000 0.00000
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328 12D-1 -0.01053 0.11539 -0.49289 0.17331
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329 12D+2 -0.11985 -0.38564 0.50094 -0.39065
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|
330 12D-2 0.00000 0.00000 0.00000 0.00000
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331 13F 0 -0.20818 -0.19010 0.10418 -0.09833
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332 13F+1 0.00000 0.00000 0.00000 0.00000
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333 13F-1 0.03503 0.03549 -0.09263 0.03310
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334 13F+2 -0.30250 -0.30678 0.21455 -0.19604
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335 13F-2 0.00000 0.00000 0.00000 0.00000
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336 13F+3 0.00000 0.00000 0.00000 0.00000
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337 13F-3 -0.18083 -0.27837 0.17841 -0.13803
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338 14F 0 -0.07751 0.14940 -0.02921 -0.00415
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339 14F+1 0.00000 0.00000 0.00000 0.00000
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340 14F-1 -0.17653 -0.05722 -0.23282 -0.02015
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341 14F+2 0.02326 0.06563 0.12950 -0.09136
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342 14F-2 0.00000 0.00000 0.00000 0.00000
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343 14F+3 0.00000 0.00000 0.00000 0.00000
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344 14F-3 -0.01406 0.02674 0.12434 -0.11786
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Alpha Density Matrix:
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|
1 2 3 4 5
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342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
344 14F-3 0.00000 0.00000 -0.00001 -0.00001 0.00000
|
|
311 312 313 314 315
|
|
311 8PY 0.00039
|
|
312 8PZ 0.00014 0.00026
|
|
313 9PX 0.00000 0.00000 0.00001
|
|
314 9PY 0.00036 0.00007 0.00000 0.00042
|
|
315 9PZ 0.00024 0.00028 0.00000 0.00009 0.00050
|
|
316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
318 10D-1 -0.00001 -0.00001 0.00000 -0.00002 -0.00001
|
|
319 10D+2 0.00001 0.00001 0.00000 0.00001 0.00001
|
|
320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
321 11D 0 0.00000 0.00001 0.00000 0.00000 0.00001
|
|
322 11D+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
323 11D-1 -0.00003 -0.00003 0.00000 -0.00003 -0.00003
|
|
324 11D+2 0.00001 0.00003 0.00000 0.00002 0.00002
|
|
325 11D-2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
326 12D 0 -0.00003 -0.00001 0.00000 -0.00006 0.00001
|
|
327 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
328 12D-1 -0.00003 -0.00002 0.00000 -0.00004 0.00001
|
|
329 12D+2 -0.00002 0.00003 0.00000 -0.00002 0.00002
|
|
330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
334 13F+2 0.00001 0.00001 0.00000 0.00001 0.00001
|
|
335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
337 13F-3 0.00000 0.00001 0.00000 0.00001 0.00001
|
|
338 14F 0 0.00001 0.00000 0.00000 0.00001 0.00001
|
|
339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
340 14F-1 -0.00001 -0.00002 0.00000 -0.00001 -0.00001
|
|
341 14F+2 0.00002 0.00002 0.00000 0.00002 0.00002
|
|
342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
344 14F-3 0.00002 0.00001 0.00000 0.00002 0.00001
|
|
316 317 318 319 320
|
|
316 10D 0 0.00000
|
|
317 10D+1 0.00000 0.00000
|
|
318 10D-1 0.00000 0.00000 0.00000
|
|
319 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
321 322 323 324 325
|
|
321 11D 0 0.00000
|
|
322 11D+1 0.00000 0.00000
|
|
323 11D-1 0.00000 0.00000 0.00001
|
|
324 11D+2 0.00000 0.00000 -0.00001 0.00001
|
|
325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
326 12D 0 0.00000 0.00000 0.00001 -0.00001 0.00000
|
|
327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
329 12D+2 0.00000 0.00000 -0.00001 0.00001 0.00000
|
|
330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
326 327 328 329 330
|
|
326 12D 0 0.00002
|
|
327 12D+1 0.00000 0.00000
|
|
328 12D-1 0.00001 0.00000 0.00001
|
|
329 12D+2 0.00000 0.00000 0.00000 0.00002
|
|
330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
331 332 333 334 335
|
|
331 13F 0 0.00000
|
|
332 13F+1 0.00000 0.00000
|
|
333 13F-1 0.00000 0.00000 0.00000
|
|
334 13F+2 0.00000 0.00000 0.00000 0.00000
|
|
335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
336 337 338 339 340
|
|
336 13F+3 0.00000
|
|
337 13F-3 0.00000 0.00000
|
|
338 14F 0 0.00000 0.00000 0.00000
|
|
339 14F+1 0.00000 0.00000 0.00000 0.00000
|
|
340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
341 342 343 344
|
|
341 14F+2 0.00000
|
|
342 14F-2 0.00000 0.00000
|
|
343 14F+3 0.00000 0.00000 0.00000
|
|
344 14F-3 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.40572
|
|
2 2S -0.27641 0.20018
|
|
3 3S -0.01041 0.02922 0.04151
|
|
4 4S -0.04600 0.07051 0.07405 0.13664
|
|
5 5S -0.03112 0.04252 0.04005 0.08051 0.06200
|
|
6 6S -0.00428 0.00532 0.00460 0.00877 0.00544
|
|
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 0.00091 -0.00112 -0.00122 0.00376 0.01520
|
|
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 0.00012 -0.00067 -0.00159 0.00848 0.02950
|
|
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 -0.00718 0.00945 0.00814 0.02864 0.04550
|
|
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 -0.00216 0.00319 0.00294 0.01210 0.02179
|
|
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 0.00034 -0.00037 -0.00030 -0.00010 0.00099
|
|
22 12D 0 -0.00034 0.00058 0.00068 0.00091 -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 0.00032 -0.00055 -0.00061 -0.00128 -0.00111
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.00060 0.00145 0.00198 0.00272 -0.00028
|
|
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 0.00135 -0.00221 -0.00242 -0.00490 -0.00387
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00036 0.00029 0.00013 -0.00157 -0.00444
|
|
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 0.00573 -0.00744 -0.00671 -0.01384 -0.01087
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00010 -0.00011 0.00001 -0.00166 -0.00461
|
|
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 0.00169 -0.00233 -0.00222 -0.00484 -0.00430
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00017 -0.00039 -0.00053 -0.00087 -0.00033
|
|
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 0.00019 -0.00035 -0.00041 -0.00081 -0.00059
|
|
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 0.00072 -0.00131 -0.00156 -0.00249 -0.00068
|
|
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 0.00044 -0.00086 -0.00104 -0.00211 -0.00169
|
|
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 0.00077 -0.00096 -0.00080 -0.00150 -0.00110
|
|
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 -0.00002 0.00012 0.00024 0.00010 -0.00097
|
|
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 0.00001 0.00003 0.00007 0.00001 -0.00027
|
|
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 0.00003 -0.00006 -0.00007 -0.00018 -0.00021
|
|
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 -0.00004 0.00007 0.00009 0.00016 0.00009
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 -0.00001 0.00008 0.00014 0.00014 -0.00017
|
|
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 0.00018 -0.00014 -0.00003 -0.00013 -0.00022
|
|
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 -0.00002 0.00005 0.00006 0.00011 0.00004
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 2 C 1S 0.00341 -0.00547 -0.00537 -0.01045 -0.00625
|
|
82 2S -0.00547 0.00871 0.00887 0.01535 0.00824
|
|
83 3S -0.00537 0.00887 0.00955 0.01486 0.00675
|
|
84 4S -0.01045 0.01535 0.01486 0.02531 0.01757
|
|
85 5S -0.00625 0.00824 0.00675 0.01757 0.02636
|
|
86 6S 0.00131 -0.00133 -0.00091 -0.00173 -0.00052
|
|
87 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 7PZ -0.00642 0.01046 0.01188 0.01622 -0.00392
|
|
90 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 8PZ -0.01200 0.01947 0.02207 0.03001 -0.00774
|
|
93 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 9PZ -0.01545 0.02515 0.02858 0.04045 -0.00643
|
|
96 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 10PZ -0.00453 0.00783 0.00940 0.01106 -0.00870
|
|
99 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 11PZ -0.00017 0.00041 0.00057 0.00058 -0.00072
|
|
102 12D 0 -0.00049 0.00082 0.00094 0.00141 0.00013
|
|
103 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 12D+2 -0.00013 0.00020 0.00023 0.00029 -0.00022
|
|
106 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 13D 0 -0.00175 0.00259 0.00269 0.00410 0.00051
|
|
108 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 13D+2 -0.00010 0.00028 0.00045 0.00047 -0.00083
|
|
111 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 14D 0 -0.00525 0.00756 0.00768 0.01263 0.00359
|
|
113 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 14D+2 -0.00186 0.00298 0.00339 0.00524 -0.00006
|
|
116 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 15D 0 -0.00145 0.00238 0.00274 0.00348 -0.00171
|
|
118 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 15D+2 -0.00118 0.00188 0.00210 0.00330 0.00031
|
|
121 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 16F 0 -0.00015 0.00026 0.00030 0.00046 0.00010
|
|
123 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
124 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 16F+2 0.00001 -0.00001 -0.00002 0.00000 0.00013
|
|
126 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 17F 0 -0.00109 0.00136 0.00118 0.00182 0.00031
|
|
130 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 17F+2 -0.00028 0.00018 -0.00004 0.00012 0.00057
|
|
133 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 18F 0 -0.00161 0.00213 0.00195 0.00368 0.00233
|
|
137 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 18F+2 -0.00161 0.00212 0.00193 0.00400 0.00329
|
|
140 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 19G 0 -0.00004 0.00013 0.00019 0.00023 -0.00014
|
|
144 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 19G+2 0.00000 0.00004 0.00008 0.00011 -0.00005
|
|
147 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
296 297 298 299 300
|
|
296 14F-2 0.00000
|
|
297 14F+3 0.00000 0.00000
|
|
298 14F-3 0.00000 0.00000 0.00000
|
|
299 6 H 1S 0.00000 0.00000 -0.00002 0.00537
|
|
300 2S 0.00000 0.00000 -0.00006 0.01366 0.03475
|
|
301 3S 0.00000 0.00000 -0.00004 0.00947 0.02408
|
|
302 4S 0.00000 0.00000 0.00004 -0.00499 -0.01271
|
|
303 5S 0.00000 0.00000 0.00000 -0.00009 -0.00022
|
|
304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
305 6PY 0.00000 0.00000 0.00000 0.00034 0.00085
|
|
306 6PZ 0.00000 0.00000 0.00000 0.00021 0.00052
|
|
307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
308 7PY 0.00000 0.00000 0.00000 0.00094 0.00238
|
|
309 7PZ 0.00000 0.00000 0.00000 0.00060 0.00153
|
|
310 8PX -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
311 8PY 0.00000 0.00000 0.00002 -0.00078 -0.00201
|
|
312 8PZ 0.00000 0.00000 0.00000 -0.00092 -0.00235
|
|
313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
314 9PY 0.00000 0.00000 0.00002 -0.00087 -0.00223
|
|
315 9PZ 0.00000 0.00000 0.00000 -0.00086 -0.00222
|
|
316 10D 0 0.00000 0.00000 0.00000 -0.00001 -0.00003
|
|
317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
318 10D-1 0.00000 0.00000 0.00000 0.00009 0.00023
|
|
319 10D+2 0.00000 0.00000 0.00000 -0.00007 -0.00018
|
|
320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
321 11D 0 0.00000 0.00000 0.00000 -0.00001 -0.00002
|
|
322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
323 11D-1 0.00000 0.00000 0.00000 0.00019 0.00048
|
|
324 11D+2 0.00000 0.00000 0.00000 -0.00019 -0.00048
|
|
325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
326 12D 0 0.00000 0.00000 0.00000 0.00020 0.00051
|
|
327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
328 12D-1 0.00000 0.00000 0.00000 0.00014 0.00036
|
|
329 12D+2 0.00000 0.00000 0.00000 -0.00018 -0.00044
|
|
330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
331 13F 0 0.00000 0.00000 0.00000 -0.00002 -0.00005
|
|
332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
333 13F-1 0.00000 0.00000 0.00000 0.00001 0.00002
|
|
334 13F+2 0.00000 0.00000 0.00000 -0.00004 -0.00010
|
|
335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
337 13F-3 0.00000 0.00000 0.00000 -0.00003 -0.00009
|
|
338 14F 0 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
340 14F-1 0.00000 0.00000 0.00000 0.00009 0.00022
|
|
341 14F+2 0.00000 0.00000 0.00000 -0.00012 -0.00031
|
|
342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
344 14F-3 0.00000 0.00000 0.00000 -0.00009 -0.00022
|
|
301 302 303 304 305
|
|
301 3S 0.01812
|
|
302 4S -0.00834 0.00528
|
|
303 5S -0.00022 0.00006 0.00001
|
|
304 6PX 0.00000 0.00000 0.00000 0.00000
|
|
305 6PY 0.00059 -0.00029 -0.00001 0.00000 0.00002
|
|
306 6PZ 0.00034 -0.00023 0.00000 0.00000 0.00001
|
|
307 7PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
308 7PY 0.00173 -0.00081 -0.00002 0.00000 0.00006
|
|
309 7PZ 0.00107 -0.00061 -0.00001 0.00000 0.00004
|
|
310 8PX 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
311 8PY -0.00092 0.00103 -0.00003 0.00000 -0.00003
|
|
312 8PZ -0.00153 0.00072 0.00001 0.00000 -0.00006
|
|
313 9PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
314 9PY -0.00124 0.00121 -0.00001 0.00000 -0.00003
|
|
315 9PZ -0.00109 0.00066 -0.00002 0.00000 -0.00006
|
|
316 10D 0 -0.00003 0.00000 0.00000 0.00000 0.00000
|
|
317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
318 10D-1 0.00016 -0.00009 0.00000 0.00000 0.00001
|
|
319 10D+2 -0.00013 0.00006 0.00000 0.00000 0.00000
|
|
320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
321 11D 0 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
323 11D-1 0.00035 -0.00017 0.00000 0.00000 0.00001
|
|
324 11D+2 -0.00036 0.00016 0.00001 0.00000 -0.00001
|
|
325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
326 12D 0 0.00041 -0.00023 0.00000 0.00000 0.00001
|
|
327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
328 12D-1 0.00025 -0.00017 0.00000 0.00000 0.00001
|
|
329 12D+2 -0.00038 0.00010 0.00001 0.00000 -0.00001
|
|
330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
331 13F 0 -0.00004 0.00002 0.00000 0.00000 0.00000
|
|
332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
333 13F-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
334 13F+2 -0.00007 0.00004 0.00000 0.00000 0.00000
|
|
335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
337 13F-3 -0.00007 0.00003 0.00000 0.00000 0.00000
|
|
338 14F 0 0.00002 0.00002 0.00000 0.00000 0.00000
|
|
339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
340 14F-1 0.00016 -0.00008 0.00000 0.00000 0.00001
|
|
341 14F+2 -0.00021 0.00011 0.00000 0.00000 -0.00001
|
|
342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
344 14F-3 -0.00015 0.00009 0.00000 0.00000 -0.00001
|
|
306 307 308 309 310
|
|
306 6PZ 0.00001
|
|
307 7PX 0.00000 0.00004
|
|
308 7PY 0.00003 0.00000 0.00017
|
|
309 7PZ 0.00003 0.00000 0.00010 0.00007
|
|
310 8PX 0.00000 0.00008 0.00000 0.00000 0.00018
|
|
311 8PY -0.00004 0.00000 -0.00009 -0.00010 0.00000
|
|
312 8PZ -0.00003 0.00000 -0.00016 -0.00008 0.00000
|
|
313 9PX 0.00000 0.00002 0.00000 0.00000 0.00005
|
|
314 9PY -0.00005 0.00000 -0.00011 -0.00013 0.00000
|
|
315 9PZ -0.00002 0.00000 -0.00013 -0.00005 0.00000
|
|
316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
318 10D-1 0.00000 0.00000 0.00002 0.00001 0.00000
|
|
319 10D+2 0.00000 0.00000 -0.00001 -0.00001 0.00000
|
|
320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
322 11D+1 0.00000 0.00001 0.00000 0.00000 0.00002
|
|
323 11D-1 0.00001 0.00000 0.00003 0.00002 0.00000
|
|
324 11D+2 -0.00001 0.00000 -0.00003 -0.00002 0.00000
|
|
325 11D-2 0.00000 0.00001 0.00000 0.00000 0.00003
|
|
326 12D 0 0.00001 0.00000 0.00003 0.00003 0.00000
|
|
327 12D+1 0.00000 0.00001 0.00000 0.00000 0.00002
|
|
328 12D-1 0.00001 0.00000 0.00002 0.00002 0.00000
|
|
329 12D+2 0.00000 0.00000 -0.00004 -0.00002 0.00000
|
|
330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
334 13F+2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
337 13F-3 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
340 14F-1 0.00000 0.00000 0.00002 0.00001 0.00000
|
|
341 14F+2 0.00000 0.00000 -0.00002 -0.00001 0.00000
|
|
342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
344 14F-3 0.00000 0.00000 -0.00001 -0.00001 0.00000
|
|
311 312 313 314 315
|
|
311 8PY 0.00039
|
|
312 8PZ 0.00014 0.00026
|
|
313 9PX 0.00000 0.00000 0.00001
|
|
314 9PY 0.00036 0.00007 0.00000 0.00042
|
|
315 9PZ 0.00024 0.00028 0.00000 0.00009 0.00050
|
|
316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
318 10D-1 -0.00001 -0.00001 0.00000 -0.00002 -0.00001
|
|
319 10D+2 0.00001 0.00001 0.00000 0.00001 0.00001
|
|
320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
321 11D 0 0.00000 0.00001 0.00000 0.00000 0.00001
|
|
322 11D+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
323 11D-1 -0.00003 -0.00003 0.00000 -0.00003 -0.00003
|
|
324 11D+2 0.00001 0.00003 0.00000 0.00002 0.00002
|
|
325 11D-2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
326 12D 0 -0.00003 -0.00001 0.00000 -0.00006 0.00001
|
|
327 12D+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
328 12D-1 -0.00003 -0.00002 0.00000 -0.00004 0.00001
|
|
329 12D+2 -0.00002 0.00003 0.00000 -0.00002 0.00002
|
|
330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
334 13F+2 0.00001 0.00001 0.00000 0.00001 0.00001
|
|
335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
337 13F-3 0.00000 0.00001 0.00000 0.00001 0.00001
|
|
338 14F 0 0.00001 0.00000 0.00000 0.00001 0.00001
|
|
339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
340 14F-1 -0.00001 -0.00002 0.00000 -0.00001 -0.00001
|
|
341 14F+2 0.00002 0.00002 0.00000 0.00002 0.00002
|
|
342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
344 14F-3 0.00002 0.00001 0.00000 0.00002 0.00001
|
|
316 317 318 319 320
|
|
316 10D 0 0.00000
|
|
317 10D+1 0.00000 0.00000
|
|
318 10D-1 0.00000 0.00000 0.00000
|
|
319 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
321 322 323 324 325
|
|
321 11D 0 0.00000
|
|
322 11D+1 0.00000 0.00000
|
|
323 11D-1 0.00000 0.00000 0.00001
|
|
324 11D+2 0.00000 0.00000 -0.00001 0.00001
|
|
325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
326 12D 0 0.00000 0.00000 0.00001 -0.00001 0.00000
|
|
327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
329 12D+2 0.00000 0.00000 -0.00001 0.00001 0.00000
|
|
330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
326 327 328 329 330
|
|
326 12D 0 0.00002
|
|
327 12D+1 0.00000 0.00000
|
|
328 12D-1 0.00001 0.00000 0.00001
|
|
329 12D+2 0.00000 0.00000 0.00000 0.00002
|
|
330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
331 332 333 334 335
|
|
331 13F 0 0.00000
|
|
332 13F+1 0.00000 0.00000
|
|
333 13F-1 0.00000 0.00000 0.00000
|
|
334 13F+2 0.00000 0.00000 0.00000 0.00000
|
|
335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
336 337 338 339 340
|
|
336 13F+3 0.00000
|
|
337 13F-3 0.00000 0.00000
|
|
338 14F 0 0.00000 0.00000 0.00000
|
|
339 14F+1 0.00000 0.00000 0.00000 0.00000
|
|
340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
341 342 343 344
|
|
341 14F+2 0.00000
|
|
342 14F-2 0.00000 0.00000
|
|
343 14F+3 0.00000 0.00000 0.00000
|
|
344 14F-3 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.81144
|
|
2 2S 0.46087 0.40036
|
|
3 3S -0.00699 -0.03740 0.08303
|
|
4 4S -0.01653 -0.05361 0.12668 0.27328
|
|
5 5S -0.00561 -0.01702 0.04445 0.13626 0.12401
|
|
6 6S -0.00037 -0.00105 0.00277 0.00943 0.00914
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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297 14F+3 0.00000 0.00000
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298 14F-3 0.00000 0.00000 0.00000
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299 6 H 1S 0.00000 0.00000 0.00000 0.01074
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300 2S 0.00000 0.00000 -0.00003 0.01946 0.06950
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301 3S 0.00000 0.00000 -0.00001 0.00727 0.03838
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302 4S 0.00000 0.00000 0.00000 -0.00188 -0.01191
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303 5S 0.00000 0.00000 0.00000 -0.00001 -0.00009
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304 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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305 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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307 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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308 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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310 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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311 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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312 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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314 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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315 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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301 302 303 304 305
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|
301 3S 0.03624
|
|
302 4S -0.01366 0.01056
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|
303 5S -0.00018 0.00009 0.00002
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304 6PX 0.00000 0.00000 0.00000 0.00001
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305 6PY 0.00000 0.00000 0.00000 0.00000 0.00005
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306 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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307 7PX 0.00000 0.00000 0.00000 0.00002 0.00000
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308 7PY 0.00000 0.00000 0.00000 0.00000 0.00009
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309 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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310 8PX 0.00000 0.00000 0.00000 0.00002 0.00000
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311 8PY 0.00000 0.00000 0.00000 0.00000 -0.00002
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312 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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313 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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314 9PY 0.00000 0.00000 0.00000 0.00000 -0.00001
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315 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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306 307 308 309 310
|
|
306 6PZ 0.00002
|
|
307 7PX 0.00000 0.00007
|
|
308 7PY 0.00000 0.00000 0.00034
|
|
309 7PZ 0.00004 0.00000 0.00000 0.00015
|
|
310 8PX 0.00000 0.00012 0.00000 0.00000 0.00037
|
|
311 8PY 0.00000 0.00000 -0.00013 0.00000 0.00000
|
|
312 8PZ -0.00002 0.00000 0.00000 -0.00012 0.00000
|
|
313 9PX 0.00000 0.00001 0.00000 0.00000 0.00006
|
|
314 9PY 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
315 9PZ 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
311 312 313 314 315
|
|
311 8PY 0.00079
|
|
312 8PZ 0.00000 0.00051
|
|
313 9PX 0.00000 0.00000 0.00003
|
|
314 9PY 0.00046 0.00000 0.00000 0.00084
|
|
315 9PZ 0.00000 0.00035 0.00000 0.00000 0.00100
|
|
316 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
317 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
318 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
319 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
316 317 318 319 320
|
|
316 10D 0 0.00000
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|
317 10D+1 0.00000 0.00000
|
|
318 10D-1 0.00000 0.00000 0.00000
|
|
319 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
320 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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321 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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322 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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323 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
324 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
328 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
329 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
321 322 323 324 325
|
|
321 11D 0 0.00000
|
|
322 11D+1 0.00000 0.00001
|
|
323 11D-1 0.00000 0.00000 0.00001
|
|
324 11D+2 0.00000 0.00000 0.00000 0.00001
|
|
325 11D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
326 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
327 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
328 12D-1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
329 12D+2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
326 327 328 329 330
|
|
326 12D 0 0.00003
|
|
327 12D+1 0.00000 0.00001
|
|
328 12D-1 0.00000 0.00000 0.00002
|
|
329 12D+2 0.00000 0.00000 0.00000 0.00003
|
|
330 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
331 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
332 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
333 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
334 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
331 332 333 334 335
|
|
331 13F 0 0.00000
|
|
332 13F+1 0.00000 0.00000
|
|
333 13F-1 0.00000 0.00000 0.00000
|
|
334 13F+2 0.00000 0.00000 0.00000 0.00000
|
|
335 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
336 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
337 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
338 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
339 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
336 337 338 339 340
|
|
336 13F+3 0.00000
|
|
337 13F-3 0.00000 0.00000
|
|
338 14F 0 0.00000 0.00000 0.00000
|
|
339 14F+1 0.00000 0.00000 0.00000 0.00000
|
|
340 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
341 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
342 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
343 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
344 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
341 342 343 344
|
|
341 14F+2 0.00001
|
|
342 14F-2 0.00000 0.00000
|
|
343 14F+3 0.00000 0.00000 0.00000
|
|
344 14F-3 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.23701 0.61850 0.61850 0.00000
|
|
2 2S 0.72740 0.36370 0.36370 0.00000
|
|
3 3S 0.29959 0.14979 0.14979 0.00000
|
|
4 4S 0.67258 0.33629 0.33629 0.00000
|
|
5 5S 0.39444 0.19722 0.19722 0.00000
|
|
6 6S 0.02204 0.01102 0.01102 0.00000
|
|
7 7PX 0.06674 0.03337 0.03337 0.00000
|
|
8 7PY 0.09388 0.04694 0.04694 0.00000
|
|
9 7PZ 0.10501 0.05251 0.05251 0.00000
|
|
10 8PX 0.23303 0.11652 0.11652 0.00000
|
|
11 8PY 0.32518 0.16259 0.16259 0.00000
|
|
12 8PZ 0.36033 0.18016 0.18016 0.00000
|
|
13 9PX 0.40698 0.20349 0.20349 0.00000
|
|
14 9PY 0.59775 0.29888 0.29888 0.00000
|
|
15 9PZ 0.50908 0.25454 0.25454 0.00000
|
|
16 10PX 0.21579 0.10790 0.10790 0.00000
|
|
17 10PY 0.28024 0.14012 0.14012 0.00000
|
|
18 10PZ 0.12597 0.06299 0.06299 0.00000
|
|
19 11PX 0.00815 0.00407 0.00407 0.00000
|
|
20 11PY 0.00166 0.00083 0.00083 0.00000
|
|
21 11PZ 0.00106 0.00053 0.00053 0.00000
|
|
22 12D 0 0.00129 0.00064 0.00064 0.00000
|
|
23 12D+1 0.00054 0.00027 0.00027 0.00000
|
|
24 12D-1 0.00162 0.00081 0.00081 0.00000
|
|
25 12D+2 0.00054 0.00027 0.00027 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00820 0.00410 0.00410 0.00000
|
|
28 13D+1 0.00723 0.00362 0.00362 0.00000
|
|
29 13D-1 0.01443 0.00722 0.00722 0.00000
|
|
30 13D+2 0.00478 0.00239 0.00239 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.02153 0.01076 0.01076 0.00000
|
|
33 14D+1 0.01524 0.00762 0.00762 0.00000
|
|
34 14D-1 0.08352 0.04176 0.04176 0.00000
|
|
35 14D+2 0.01654 0.00827 0.00827 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000
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|
336 13F+3 0.00003 0.00002 0.00002 0.00000
|
|
337 13F-3 0.00002 0.00001 0.00001 0.00000
|
|
338 14F 0 0.00007 0.00003 0.00003 0.00000
|
|
339 14F+1 0.00014 0.00007 0.00007 0.00000
|
|
340 14F-1 0.00002 0.00001 0.00001 0.00000
|
|
341 14F+2 -0.00016 -0.00008 -0.00008 0.00000
|
|
342 14F-2 0.00019 0.00010 0.00010 0.00000
|
|
343 14F+3 0.00009 0.00004 0.00004 0.00000
|
|
344 14F-3 -0.00021 -0.00010 -0.00010 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4 5 6
|
|
1 C 5.567471 0.606864 0.355520 0.355520 -0.012274 -0.012274
|
|
2 C 0.606864 5.567471 -0.012274 -0.012274 0.355520 0.355520
|
|
3 H 0.355520 -0.012274 0.207950 0.015348 0.002416 0.000626
|
|
4 H 0.355520 -0.012274 0.015348 0.207950 0.000626 0.002416
|
|
5 H -0.012274 0.355520 0.002416 0.000626 0.207950 0.015348
|
|
6 H -0.012274 0.355520 0.000626 0.002416 0.015348 0.207950
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4 5 6
|
|
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C -0.860828 0.000000
|
|
2 C -0.860828 0.000000
|
|
3 H 0.430414 0.000000
|
|
4 H 0.430414 0.000000
|
|
5 H 0.430414 0.000000
|
|
6 H 0.430414 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 C 0.000000 0.000000
|
|
2 C 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 83.1000
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -16.0587 YY= -12.4603 ZZ= -12.1103
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -2.5156 YY= 1.0828 ZZ= 1.4328
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -20.9323 YYYY= -27.0482 ZZZZ= -67.9804 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -8.8232 XXZZ= -15.7749 YYZZ= -13.0918
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 3.340560446093D+01 E-N=-2.480883503086D+02 KE= 7.794600936365D+01
|
|
Symmetry AG KE= 3.756898734773D+01
|
|
Symmetry B1G KE=-4.595610208413D-22
|
|
Symmetry B2G KE=-5.322089685038D-20
|
|
Symmetry B3G KE= 2.090455981743D+00
|
|
Symmetry AU KE= 1.651902088060D-21
|
|
Symmetry B1U KE= 3.451815009431D+01
|
|
Symmetry B2U KE= 1.857109268350D+00
|
|
Symmetry B3U KE= 1.911306671512D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (AG)--O -11.230916 16.012166
|
|
2 (B1U)--O -11.229146 16.031214
|
|
3 (AG)--O -1.034900 1.493086
|
|
4 (B1U)--O -0.792432 1.227861
|
|
5 (B2U)--O -0.641670 0.928555
|
|
6 (AG)--O -0.590985 1.279243
|
|
7 (B3G)--O -0.504871 1.045228
|
|
8 (B3U)--O -0.378856 0.955653
|
|
9 (AG)--V 0.029229 0.051458
|
|
10 (B1U)--V 0.036169 0.048986
|
|
11 (B2U)--V 0.038331 0.049146
|
|
12 (B3G)--V 0.052930 0.057581
|
|
13 (B3U)--V 0.081141 0.115573
|
|
14 (B2G)--V 0.082524 0.164338
|
|
15 (AG)--V 0.089524 0.097726
|
|
16 (B1U)--V 0.105446 0.138190
|
|
17 (AG)--V 0.130154 0.233359
|
|
18 (B2U)--V 0.130641 0.189145
|
|
19 (B3G)--V 0.145737 0.179087
|
|
20 (B2G)--V 0.155994 0.691178
|
|
21 (B1U)--V 0.161547 0.231956
|
|
22 (AG)--V 0.176906 0.219167
|
|
23 (B1G)--V 0.200678 0.220467
|
|
24 (B2U)--V 0.209353 0.275936
|
|
25 (B1U)--V 0.238998 0.272920
|
|
26 (AG)--V 0.246777 0.316947
|
|
27 (AU)--V 0.252316 0.260980
|
|
28 (B3U)--V 0.253003 0.317824
|
|
29 (B1U)--V 0.267514 0.340727
|
|
30 (B2U)--V 0.274074 0.293770
|
|
31 (B3G)--V 0.278570 0.340457
|
|
32 (B3U)--V 0.303007 0.316568
|
|
33 (B2G)--V 0.317181 0.667419
|
|
34 (AG)--V 0.321703 0.344566
|
|
35 (B3G)--V 0.323672 0.333895
|
|
36 (B2U)--V 0.335535 0.581250
|
|
37 (AG)--V 0.341341 0.630157
|
|
38 (B2G)--V 0.343265 0.348714
|
|
39 (B3G)--V 0.358578 0.439170
|
|
40 (B1G)--V 0.359307 0.368614
|
|
41 (B1U)--V 0.359844 0.614226
|
|
42 (AG)--V 0.373311 0.420441
|
|
43 (B2U)--V 0.395524 0.600421
|
|
44 (B1U)--V 0.412091 0.424102
|
|
45 (B1U)--V 0.444694 0.562890
|
|
46 (AU)--V 0.452523 0.455939
|
|
47 (B3U)--V 0.468305 0.718502
|
|
48 (AG)--V 0.515478 0.733300
|
|
49 (B1U)--V 0.516225 0.874593
|
|
50 (AG)--V 0.531269 0.671491
|
|
51 (B3G)--V 0.540561 0.780971
|
|
52 (B2U)--V 0.569813 0.716446
|
|
53 (B1G)--V 0.584406 0.683191
|
|
54 (B2G)--V 0.589545 0.914797
|
|
55 (AU)--V 0.618107 0.687661
|
|
56 (B2U)--V 0.621388 0.823817
|
|
57 (B1U)--V 0.627676 0.918858
|
|
58 (B3U)--V 0.679227 0.736779
|
|
59 (AG)--V 0.692626 0.737990
|
|
60 (B2U)--V 0.697878 0.820985
|
|
61 (B3G)--V 0.705390 0.807342
|
|
62 (AG)--V 0.712388 1.144607
|
|
63 (B2G)--V 0.716447 0.861940
|
|
64 (B3U)--V 0.722022 0.831693
|
|
65 (B1U)--V 0.722595 1.086543
|
|
66 (B3G)--V 0.728109 0.976689
|
|
67 (AG)--V 0.738882 0.948631
|
|
68 (B1G)--V 0.766540 0.787591
|
|
69 (B2U)--V 0.769224 0.893810
|
|
70 (B2G)--V 0.793989 0.825788
|
|
71 (B1U)--V 0.832490 1.562332
|
|
72 (B2U)--V 0.839127 0.972197
|
|
73 (B1G)--V 0.849561 0.959575
|
|
74 (B1U)--V 0.850602 0.963554
|
|
75 (AU)--V 0.858436 0.871445
|
|
76 (B1U)--V 0.873958 1.157867
|
|
77 (B3G)--V 0.876174 0.910989
|
|
78 (AG)--V 0.884104 0.943693
|
|
79 (B3U)--V 0.887766 0.957704
|
|
80 (B3G)--V 0.952311 1.354108
|
|
81 (B1U)--V 0.967320 1.056395
|
|
82 (AU)--V 0.987682 1.065366
|
|
83 (B3U)--V 1.011739 1.067617
|
|
84 (AG)--V 1.020923 1.189718
|
|
85 (B3G)--V 1.033282 1.186107
|
|
86 (AG)--V 1.047055 1.306842
|
|
87 (B2U)--V 1.080339 1.150342
|
|
88 (B3G)--V 1.126330 1.262219
|
|
89 (B2G)--V 1.131587 1.271573
|
|
90 (B2U)--V 1.180140 1.448845
|
|
91 (B3U)--V 1.184055 1.363064
|
|
92 (B2G)--V 1.191953 1.590160
|
|
93 (AG)--V 1.195438 1.412323
|
|
94 (B1U)--V 1.229708 1.414896
|
|
95 (B1G)--V 1.233679 1.283598
|
|
96 (B1U)--V 1.279216 2.163351
|
|
97 (B2G)--V 1.291046 1.452469
|
|
98 (AG)--V 1.297616 1.597954
|
|
99 (B2U)--V 1.301566 1.604389
|
|
100 (B3U)--V 1.314903 1.800761
|
|
101 (AU)--V 1.328769 1.475922
|
|
102 (B3G)--V 1.339120 1.689287
|
|
103 (B1U)--V 1.407404 1.837523
|
|
104 (B3G)--V 1.439038 1.568895
|
|
105 (B1G)--V 1.452572 1.526626
|
|
106 (B1U)--V 1.480679 1.992329
|
|
107 (AG)--V 1.498749 2.181859
|
|
108 (B2U)--V 1.500788 1.807573
|
|
109 (B2U)--V 1.542066 1.672669
|
|
110 (B1U)--V 1.545060 1.730738
|
|
111 (B2G)--V 1.603955 1.691176
|
|
112 (AU)--V 1.605113 1.697159
|
|
113 (AG)--V 1.661754 1.747127
|
|
114 (B3U)--V 1.680761 1.996260
|
|
115 (AG)--V 1.711157 1.845697
|
|
116 (B3G)--V 1.717915 2.015028
|
|
117 (B1G)--V 1.722640 1.762943
|
|
118 (B1U)--V 1.726620 1.955525
|
|
119 (AG)--V 1.797342 2.068298
|
|
120 (B2G)--V 1.801012 1.877281
|
|
121 (B2U)--V 1.810965 1.943171
|
|
122 (B3U)--V 1.825895 2.102994
|
|
123 (B3G)--V 1.835048 2.089006
|
|
124 (AU)--V 1.881572 1.921102
|
|
125 (B1G)--V 1.884329 2.193528
|
|
126 (B1U)--V 1.946072 2.229678
|
|
127 (B2U)--V 1.958335 2.331992
|
|
128 (B1G)--V 1.963797 2.020744
|
|
129 (B3G)--V 1.982418 2.270912
|
|
130 (AU)--V 1.991536 2.026995
|
|
131 (B3U)--V 2.000166 2.055289
|
|
132 (AG)--V 2.012839 2.203549
|
|
133 (B2G)--V 2.052579 2.111534
|
|
134 (B1U)--V 2.072019 2.152235
|
|
135 (B3G)--V 2.075716 2.185597
|
|
136 (AG)--V 2.081391 2.249018
|
|
137 (B2U)--V 2.086254 2.192519
|
|
138 (B3U)--V 2.101664 2.374261
|
|
139 (B1U)--V 2.120601 2.625463
|
|
140 (B3G)--V 2.123562 2.193326
|
|
141 (B2G)--V 2.136994 2.525053
|
|
142 (B2U)--V 2.137672 2.311311
|
|
143 (AG)--V 2.198883 2.655542
|
|
144 (B2U)--V 2.202415 2.289116
|
|
145 (B1U)--V 2.252985 2.550680
|
|
146 (AU)--V 2.262559 2.308466
|
|
147 (B2G)--V 2.273093 2.601533
|
|
148 (AG)--V 2.280915 2.452645
|
|
149 (B3U)--V 2.318046 2.532120
|
|
150 (AG)--V 2.357271 2.899283
|
|
151 (B3G)--V 2.375463 2.729715
|
|
152 (B1G)--V 2.386836 2.648009
|
|
153 (B1U)--V 2.387923 2.770910
|
|
154 (B2U)--V 2.399857 3.174437
|
|
155 (B3U)--V 2.413105 2.811750
|
|
156 (B1G)--V 2.433872 2.540806
|
|
157 (B2G)--V 2.440490 3.077153
|
|
158 (B2U)--V 2.447212 2.616947
|
|
159 (B1U)--V 2.451062 2.776201
|
|
160 (B3U)--V 2.482896 2.724099
|
|
161 (AU)--V 2.525788 2.918703
|
|
162 (B3G)--V 2.525945 2.640354
|
|
163 (AG)--V 2.529822 2.808965
|
|
164 (B1U)--V 2.575665 2.915145
|
|
165 (AU)--V 2.649166 2.839007
|
|
166 (B3U)--V 2.650808 3.181514
|
|
167 (B1U)--V 2.693362 3.116292
|
|
168 (AG)--V 2.695941 3.054087
|
|
169 (B2U)--V 2.721957 3.224550
|
|
170 (B3G)--V 2.724937 3.003049
|
|
171 (B2G)--V 2.804500 2.975346
|
|
172 (B1G)--V 2.811104 3.000895
|
|
173 (B3G)--V 2.856617 3.218583
|
|
174 (AG)--V 2.876378 3.182246
|
|
175 (AU)--V 2.899586 3.088375
|
|
176 (B2U)--V 2.915336 3.233669
|
|
177 (AG)--V 2.951943 3.911206
|
|
178 (B2G)--V 2.962361 3.179078
|
|
179 (B1U)--V 2.996418 3.463764
|
|
180 (AG)--V 3.028304 3.413286
|
|
181 (B1G)--V 3.033019 3.171104
|
|
182 (B3G)--V 3.059552 3.379348
|
|
183 (B1U)--V 3.097349 3.852630
|
|
184 (B2G)--V 3.138150 3.428191
|
|
185 (B3G)--V 3.184141 3.639793
|
|
186 (B1U)--V 3.305655 3.759865
|
|
187 (AG)--V 3.308331 3.646251
|
|
188 (B3U)--V 3.383091 3.726120
|
|
189 (B2U)--V 3.402080 3.630607
|
|
190 (B1G)--V 3.460680 3.671552
|
|
191 (B2U)--V 3.635474 3.961542
|
|
192 (B3G)--V 3.638676 3.831008
|
|
193 (B1U)--V 3.649933 4.055907
|
|
194 (AU)--V 3.667273 3.808643
|
|
195 (AG)--V 3.691942 4.486746
|
|
196 (B2U)--V 3.722902 3.989196
|
|
197 (B3U)--V 3.732436 4.141919
|
|
198 (B3U)--V 3.772579 4.000112
|
|
199 (B2G)--V 3.793258 4.021052
|
|
200 (B2U)--V 3.835414 4.351216
|
|
201 (B3G)--V 3.877173 4.350382
|
|
202 (B1U)--V 3.880588 4.204050
|
|
203 (AU)--V 3.939682 4.155848
|
|
204 (B2G)--V 3.969444 4.465976
|
|
205 (B3G)--V 4.000454 4.314547
|
|
206 (AG)--V 4.023832 4.849599
|
|
207 (B1U)--V 4.045383 4.753387
|
|
208 (AG)--V 4.101906 4.902161
|
|
209 (B1G)--V 4.177371 4.580415
|
|
210 (B1U)--V 4.194620 4.759181
|
|
211 (AU)--V 4.225254 4.584435
|
|
212 (B2U)--V 4.262355 5.061516
|
|
213 (B1G)--V 4.313101 4.581116
|
|
214 (B3G)--V 4.393546 5.158976
|
|
215 (AG)--V 4.394512 5.049518
|
|
216 (B2G)--V 4.397375 4.752968
|
|
217 (B2G)--V 4.482769 4.914209
|
|
218 (B1U)--V 4.495931 6.071731
|
|
219 (B3G)--V 4.512110 5.109821
|
|
220 (B3U)--V 4.561929 4.963629
|
|
221 (B1U)--V 4.579533 5.044005
|
|
222 (B2U)--V 4.663039 5.240981
|
|
223 (AG)--V 4.749316 6.247314
|
|
224 (AU)--V 4.815722 5.161456
|
|
225 (B1U)--V 4.864640 5.388635
|
|
226 (B3G)--V 5.033075 5.362258
|
|
227 (B2U)--V 5.087643 5.579818
|
|
228 (B1U)--V 5.168702 5.961820
|
|
229 (AG)--V 5.207048 6.132290
|
|
230 (B3G)--V 5.421733 6.135815
|
|
231 (B3U)--V 5.824740 6.673471
|
|
232 (B1G)--V 5.855569 6.444037
|
|
233 (AG)--V 5.895860 6.572808
|
|
234 (B2U)--V 5.967071 6.670210
|
|
235 (B3U)--V 5.984291 7.322463
|
|
236 (B1G)--V 5.990442 6.485895
|
|
237 (AG)--V 6.021205 6.792386
|
|
238 (B2G)--V 6.026378 6.717545
|
|
239 (AU)--V 6.249438 6.824084
|
|
240 (AG)--V 6.260543 7.299011
|
|
241 (B3U)--V 6.279317 7.576466
|
|
242 (B2U)--V 6.304470 6.995029
|
|
243 (B1G)--V 6.336138 7.166875
|
|
244 (B1U)--V 6.439046 7.076177
|
|
245 (B2G)--V 6.454979 9.050493
|
|
246 (B3G)--V 6.460583 7.322984
|
|
247 (B2U)--V 6.504264 7.665199
|
|
248 (AU)--V 6.523772 7.239283
|
|
249 (B2G)--V 6.602607 8.294337
|
|
250 (B1U)--V 6.621456 7.425392
|
|
251 (B3U)--V 6.622103 8.682459
|
|
252 (AG)--V 6.658861 7.690100
|
|
253 (B3U)--V 6.686388 7.954019
|
|
254 (B3G)--V 6.712603 7.701127
|
|
255 (B1G)--V 6.750060 7.013574
|
|
256 (B2U)--V 6.799542 7.329179
|
|
257 (AG)--V 6.849118 7.509474
|
|
258 (B1U)--V 6.881841 8.281726
|
|
259 (AU)--V 6.938442 7.251660
|
|
260 (AG)--V 6.979220 8.614034
|
|
261 (B3G)--V 6.996350 7.664610
|
|
262 (B2G)--V 7.004690 7.442574
|
|
263 (B3U)--V 7.057222 7.512012
|
|
264 (B2U)--V 7.078517 7.677156
|
|
265 (AG)--V 7.113489 8.244727
|
|
266 (B1U)--V 7.182305 8.226118
|
|
267 (B2U)--V 7.248190 8.124874
|
|
268 (B3G)--V 7.279096 8.104080
|
|
269 (B1U)--V 7.286462 7.976450
|
|
270 (AG)--V 7.308169 9.110085
|
|
271 (B2G)--V 7.327463 8.167489
|
|
272 (AU)--V 7.436431 8.217940
|
|
273 (B3G)--V 7.449000 8.883829
|
|
274 (B3U)--V 7.464742 8.839326
|
|
275 (B2U)--V 7.615437 9.900672
|
|
276 (B1G)--V 7.626616 9.243529
|
|
277 (AU)--V 7.740679 9.099159
|
|
278 (B2G)--V 7.749309 8.454813
|
|
279 (B1U)--V 7.759428 8.664736
|
|
280 (B3G)--V 7.859648 8.480954
|
|
281 (B3U)--V 7.958942 8.761297
|
|
282 (B2G)--V 7.980161 9.242044
|
|
283 (AG)--V 8.000458 8.721195
|
|
284 (B1U)--V 8.011970 9.620397
|
|
285 (B1U)--V 8.141742 9.303078
|
|
286 (B1G)--V 8.261764 8.669437
|
|
287 (B3G)--V 8.290553 9.326711
|
|
288 (B1U)--V 8.299467 9.263263
|
|
289 (B1G)--V 8.385310 9.043238
|
|
290 (B2U)--V 8.418884 9.413343
|
|
291 (AU)--V 8.503858 9.139293
|
|
292 (B3U)--V 8.572637 9.528909
|
|
293 (AG)--V 8.575249 9.477273
|
|
294 (B2G)--V 8.714659 9.437098
|
|
295 (B2U)--V 8.728069 9.406938
|
|
296 (B1U)--V 8.745459 9.539196
|
|
297 (B3G)--V 8.809202 10.149682
|
|
298 (AG)--V 8.833527 10.343903
|
|
299 (B2U)--V 8.852594 10.318048
|
|
300 (B3G)--V 8.909701 9.964054
|
|
301 (B1U)--V 8.934401 9.564086
|
|
302 (AU)--V 9.047118 9.520977
|
|
303 (B3U)--V 9.084428 9.586080
|
|
304 (AG)--V 9.125026 10.650038
|
|
305 (B2G)--V 9.134362 10.344068
|
|
306 (B2U)--V 9.203229 10.115629
|
|
307 (B1G)--V 9.261957 9.816705
|
|
308 (B2G)--V 9.443795 10.276500
|
|
309 (B3G)--V 9.480299 10.278266
|
|
310 (AG)--V 9.521684 10.817262
|
|
311 (B1G)--V 9.532112 10.063430
|
|
312 (AU)--V 9.634805 10.198918
|
|
313 (B1U)--V 9.666964 10.421439
|
|
314 (B3U)--V 9.709000 10.394131
|
|
315 (B3G)--V 9.746930 10.685172
|
|
316 (AG)--V 9.749881 10.879279
|
|
317 (AU)--V 9.814557 10.430255
|
|
318 (B2G)--V 9.935587 10.812166
|
|
319 (B1U)--V 9.968542 12.264515
|
|
320 (B2U)--V 9.972833 10.798986
|
|
321 (B2U)--V 10.131767 11.498857
|
|
322 (B1G)--V 10.217251 10.981101
|
|
323 (B3U)--V 10.223540 11.374679
|
|
324 (B1U)--V 10.226917 11.543011
|
|
325 (AG)--V 10.279246 11.906167
|
|
326 (B3G)--V 10.466577 11.924924
|
|
327 (B1U)--V 10.515702 11.653137
|
|
328 (AU)--V 10.519478 11.232077
|
|
329 (AG)--V 10.584000 11.595146
|
|
330 (B2G)--V 10.670588 11.737006
|
|
331 (B3G)--V 10.697127 11.827726
|
|
332 (B2U)--V 10.861301 12.087086
|
|
333 (AG)--V 11.023358 12.036784
|
|
334 (B1U)--V 11.137829 13.985452
|
|
335 (B3G)--V 11.411493 12.511012
|
|
336 (B2U)--V 11.435132 12.350755
|
|
337 (B3G)--V 11.725283 12.866469
|
|
338 (B1U)--V 12.185839 13.541717
|
|
339 (AG)--V 12.844899 15.617971
|
|
340 (B1U)--V 12.994164 15.524318
|
|
341 (B2U)--V 13.190899 16.185380
|
|
342 (B3G)--V 13.603484 16.776869
|
|
343 (B1U)--V 26.691841 58.211243
|
|
344 (AG)--V 26.949481 58.677053
|
|
Total kinetic energy from orbitals= 7.794600936365D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 C(13) 0.00000 0.00000 0.00000 0.00000
|
|
2 C(13) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
4 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
5 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
6 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
5 Atom 0.000000 0.000000 0.000000
|
|
6 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
5 Atom 0.000000 0.000000 0.000000
|
|
6 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Apr 5 20:30:54 2019, MaxMem= 33554432 cpu: 0.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVQZ\C2H4\LOOS\05-Apr-20
|
|
19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprin
|
|
t\\G2\\0,1\C\C,1,1.32718886\H,1,1.08577456,2,121.95017938\H,1,1.085774
|
|
56,2,121.95017938,3,180.,0\H,2,1.08577456,1,121.95017938,3,0.,0\H,2,1.
|
|
08577456,1,121.95017938,3,180.,0\\Version=ES64L-G09RevD.01\State=1-AG\
|
|
HF=-78.0693418\MP2=-78.4845663\MP3=-78.5051421\PUHF=-78.0693418\PMP2-0
|
|
=-78.4845663\MP4SDQ=-78.5064872\CCSD=-78.5065438\CCSD(T)=-78.5236595\R
|
|
MSD=1.020e-09\PG=D02H [C2"(C1.C1),SG(H4)]\\@
|
|
|
|
|
|
MODELS ARE TO BE USED, NOT BELIEVED.
|
|
|
|
-- PARAPHRASED BY H. THIEL IN "PRINCIPLES OF ECONOMETRICS"
|
|
Job cpu time: 0 days 2 hours 45 minutes 7.3 seconds.
|
|
File lengths (MBytes): RWF= 3291 Int= 0 D2E= 0 Chk= 10 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 20:30:54 2019.
|